NAME: Veratramine; LC-ESI-TOF; MS2; CE
PRECURSORMZ: 410.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Bruker maXis ESI-QTOF
Authors: Chandler, C. and Habig, J. Boise State University
License: CC BY-SA
SMILES: CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
INCHI: InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
INCHIKEY: InChIKey=MALFODICFSIXPO-KFKQDBFTSA-N
COLLISIONENERGY: 
FORMULA: C27H39NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank BSU00001; CAS 60-70-8; CHEBI 9951; CHEMSPIDER 5845; KEGG C10829; KNAPSACK C00002270; NIKKAJI J4.805D; PUBCHEM 13012;
Comment: PrecursorMz=410.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=
Num Peaks: 100
84.1	32
105.1	6
107.1	6
114.1	105
115.1	7
119.1	8
121.1	6
124.1	82
125.1	8
129.1	7
131.1	129
132.1	13
133.1	212
134.1	23
141.1	4
144.1	5
145.1	108
146.1	11
147.1	14
151.1	8
154.1	4
155.1	26
156.1	17
157.1	372
158.1	45
159.1	215
160.1	29
161.1	6
167.1	6
168.1	7
169.1	120
170.1	17
171.1	350
172.1	47
173.1	10
175.1	5
179.1	5
180.1	4
181.1	27
182.1	12
183.1	108
184.1	18
185.1	18
192.1	4
193.1	16
194.1	6
195.1	37
196.1	12
197.1	41
198.1	7
199.1	4
206.1	8
207.1	28
208.1	8
209.1	23
210.1	5
211.1	51
212.2	9
219.1	6
220.1	11
221.1	34
222.1	13
223.1	11
225.2	4
233.1	16
234.1	8
235.2	34
236.2	13
237.2	12
247.2	16
248.2	18
249.2	17
251.2	6
261.2	3
262.2	42
263.2	11
265.2	4
277.2	77
278.2	17
280.2	17
281.2	21
282.2	5
295.2	999
296.2	225
297.2	26
309.2	7
319.2	10
320.2	6
333.2	9
362.3	5
363.3	4
375.3	6
376.3	4
377.3	5
392.3	62
393.3	18
396.3	8
410.3	16
411.3	5
414.3	24

NAME: Cyclopamine; LC-ESI-TOF; MS2; CE
PRECURSORMZ: 412.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Bruker maXis ESI-QTOF
Authors: Chandler, C. and Habig, J. Boise State University
License: CC BY-SA
SMILES: CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
INCHI: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
INCHIKEY: InChIKey=QASFUMOKHFSJGL-LAFRSMQTSA-N
COLLISIONENERGY: 
FORMULA: C27H41NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank BSU00002; CAS 4449-51-8; CHEMSPIDER 391275; KEGG C10798; KNAPSACK C00002245; NIKKAJI J15.137H; PUBCHEM 12981;
Comment: PrecursorMz=412.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=
Num Peaks: 100
67.1	29
81.1	47
84.1	87
85.1	70
93.1	30
96.1	30
102.1	67
105.1	52
107.1	82
109.1	723
110.1	62
112.1	53
114.1	692
115.1	41
119.1	110
121.1	94
124.1	50
125.1	27
126.1	295
127.1	25
129.1	32
131.1	151
133.1	607
134.1	60
135.1	149
140.1	185
143.1	276
144.1	45
145.1	888
146.1	99
147.1	270
148.1	31
149.1	48
150.1	46
151.1	76
155.1	107
156.1	55
157.1	999
158.1	132
159.1	859
160.1	103
161.1	333
162.1	37
163.1	80
167.1	24
169.1	162
170.1	37
171.1	565
172.1	82
173.1	330
174.1	43
175.1	57
177.1	26
181.1	58
182.1	38
183.1	218
184.1	60
185.1	243
186.1	37
187.1	76
195.1	140
196.1	56
197.1	253
198.1	47
199.1	138
200.2	28
201.2	26
207.1	29
209.1	113
210.1	35
211.1	174
212.2	28
213.2	352
214.2	53
221.1	31
222.1	28
223.1	79
224.2	25
225.2	61
227.2	27
235.1	43
237.2	71
239.2	62
249.2	30
251.2	58
253.2	79
264.2	27
269.2	28
279.2	100
280.2	28
281.2	35
287.2	42
295.2	58
297.2	43
321.2	130
322.2	38
377.3	44
394.3	55
412.3	113
413.3	33

NAME: Veratrosine; LC-ESI-TOF; MS2; CE
PRECURSORMZ: 572
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Bruker maXis ESI-QTOF
Authors: Chandler, C. and Habig, J. Boise State University
License: CC BY-SA
SMILES: O(C6CCC5(C(=C/CC4C3/C(=C(/C)C1(OC2CC(C)CNC2C1C)CC3)CC45)\C6)C)C7OC(C(O)C(O)C7O)CO
INCHI: InChI=1S/C33H51NO7/c1-16-11-25-27(34-14-16)18(3)33(41-25)10-8-21-22-6-5-19-12-20(7-9-32(19,4)24(22)13-23(21)17(33)2)39-31-30(38)29(37)28(36)26(15-35)40-31/h5,16,18,20-22,24-31,34-38H,6-15H2,1-4H3
INCHIKEY: InChIKey=OSOOWXRUSUHLOX-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C33H49NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank BSU00003; CAS 475-00-3; CHEMSPIDER 9730; PUBCHEM 10136;
Comment: PrecursorMz=572, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=
Num Peaks: 99
84.1	161
85.1	38
87	21
97	17
99	12
102.1	26
105.1	20
107.1	28
109	11
114.1	466
115.1	21
117.1	12
119.1	17
121.1	30
124.1	266
125.1	21
127	102
129.1	29
131.1	634
132.1	57
133.1	421
134.1	34
141.1	14
142.1	482
144.1	18
146.1	61
147.1	35
155.1	73
156.1	30
157.1	793
158.1	82
159.1	828
160.1	79
161.1	11
167.1	17
168.1	17
169.1	313
170.1	41
171.1	725
172.1	75
173.1	32
179.1	11
181.1	108
182.1	26
183.1	290
184.1	41
185.1	66
193.1	32
194.1	11
195.1	128
196.1	26
197.1	95
198.1	14
206.1	15
207.1	69
208.1	17
209.1	64
210.1	11
211.1	152
212.1	25
219.1	16
220.1	17
221.1	100
222.1	24
223.1	30
233.1	31
234.1	17
235.1	102
236.2	22
237.2	16
247.1	23
248.2	30
249.2	43
250.2	10
251.2	11
258.1	17
261.2	11
262.2	81
263.2	25
275.2	14
277.2	475
278.2	83
279.2	15
293.2	14
295.2	116
296.2	21
301.2	13
392.3	12
443.2	14
457.3	999
458.3	257
459.3	26
471.3	10
495.3	12
537.3	15
554.3	120
555.3	37
572.4	39
573.4	12

NAME: Cycloposine; LC-ESI-TOF; MS2; CE
PRECURSORMZ: 574
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Bruker maXis ESI-QTOF
Authors: Chandler, C. and Habig, J. Boise State University
License: CC BY-SA
SMILES: CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1
INCHI: InChI=1S/C33H51NO7/c1-16-11-25-27(34-14-16)18(3)33(41-25)10-8-21-22-6-5-19-12-20(7-9-32(19,4)24(22)13-23(21)17(33)2)39-31-30(38)29(37)28(36)26(15-35)40-31/h5,16,18,20-22,24-31,34-38H,6-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
INCHIKEY: InChIKey=OSOOWXRUSUHLOX-PBFVMIKGSA-N
COLLISIONENERGY: 
FORMULA: C33H51NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank BSU00004; CAS 23185-94-6; CHEMSPIDER 29377; PUBCHEM 25078000;
Comment: PrecursorMz=574, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=
Num Peaks: 100
67.1	21
81.1	29
84.1	123
85	65
87	28
96.1	22
97	34
98.1	20
99.1	20
100.1	24
102.1	76
105.1	37
107.1	66
109.1	871
110.1	68
112.1	62
114.1	999
115.1	72
119.1	53
121.1	58
124.1	96
125.1	28
126.1	630
127	151
127.1	56
129.1	26
131.1	126
132.1	26
133.1	327
134.1	40
135.1	93
140.1	226
142.1	72
143.1	144
144.1	35
146.1	73
147.1	186
148.1	23
150.1	59
155.1	71
156.1	21
157.1	568
158.1	76
159.1	473
160.1	61
161.1	195
162.1	29
169.1	96
170.1	21
171.1	376
172.1	53
173.1	228
174.1	27
175.1	29
176.1	22
181.1	40
182.1	22
183.1	149
184.1	33
185.1	130
186.1	25
187.1	72
195.1	91
196.1	29
197.1	123
198.1	30
199.1	95
200.1	20
209.1	68
211.1	115
212.2	24
213.2	262
214.2	54
221.1	25
223.1	47
225.2	45
235.1	25
237.2	43
239.2	40
249.2	33
250.2	25
251.2	60
253.2	58
263.2	23
264.2	20
265.2	25
269.2	28
277.2	48
278.2	23
279.2	80
280.2	23
281.2	33
457.3	68
458.3	27
483.3	53
556.4	41
557.4	20
574.4	73
575.4	35
576.4	20

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000401; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
77.0385	5
85.0396	17
104.0495	75
119.0604	132
147.0555	3
160.0871	999
188.082	86

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000402; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
188.0821	999

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000403; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
77.0383	1
85.0394	1
104.0495	5
119.0605	7
160.0871	83
188.0821	999

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000404; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
77.0386	8
85.0397	9
92.0492	2
104.0496	64
105.045	1
119.0605	67
147.0552	1
160.0872	753
188.0821	999

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000405; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
53.0384	3
57.0447	11
65.0386	3
77.0386	42
85.0397	8
91.0542	14
92.0495	27
95.0493	4
104.0496	197
105.0446	9
119.0605	189
131.0725	3
160.0871	999
188.0817	274

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000406; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
53.0386	13
57.0448	35
65.0386	25
77.0387	232
85.0398	10
91.0544	58
92.0496	137
95.0494	30
104.0496	450
105.0448	69
105.0701	9
110.06	5
119.0606	402
130.0652	12
131.0729	14
160.0871	999
188.0823	83

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000407; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
53.0386	55
57.0447	91
65.0386	116
77.0386	884
91.0542	123
92.0495	377
95.0492	112
103.0419	13
104.0495	999
105.0448	271
119.0604	623
130.04	11
130.0652	49
131.0734	22
160.087	903

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000408; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
160.0869	4
188.0821	999

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000409; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
85.0397	1
104.0495	4
119.0605	6
160.087	80
188.082	999

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000410; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
57.0448	1
77.0386	9
85.0397	7
91.0544	4
92.0496	2
104.0496	67
119.0605	75
160.0871	768
188.0821	999

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000411; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
57.0447	10
65.0386	4
77.0387	46
81.0334	1
85.0397	10
91.0543	20
92.0495	27
95.0492	4
104.0496	195
105.0447	13
105.0699	4
119.0605	195
131.073	2
160.0871	999
188.0821	294

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000412; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
53.0385	11
57.0447	28
65.0386	19
77.0386	205
85.0397	7
91.0542	61
92.0495	126
95.0492	32
103.0417	2
104.0495	426
105.0447	63
105.0699	8
110.06	2
119.0604	370
130.0653	10
131.073	13
160.0871	999
188.0818	78

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000413; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
53.0385	50
57.0447	93
65.0386	96
77.0387	847
81.0335	12
85.0395	7
91.0542	106
92.0495	342
95.0492	109
103.0416	15
104.0495	999
105.0447	212
105.07	12
110.0601	7
119.0604	631
130.0401	7
130.0651	47
131.0729	24
142.0653	9
160.087	891
188.0823	29

NAME: Metamitron-desamino; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0818
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
INCHI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
INCHIKEY: InChIKey=OUSYWCQYMPDAEO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H9N3O1
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA000414; CAS 36993-94-9; PUBCHEM CID; INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N; CHEMSPIDER 157884;
Comment: PrecursorMz=188.0818, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
77.0387	4
85.0397	15
104.0495	70
119.0605	139
142.0651	1
147.0555	1
160.0871	999
188.0818	65

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005201; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
94.065	673
136.112	999

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005202; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
94.0653	6
136.112	999

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005203; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
94.0651	7
136.1119	999

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005204; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
91.0539	2
94.065	81
104.0624	2
121.0883	1
136.1119	999
147.092	4

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005205; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
91.0542	60
93.0571	4
94.0651	328
103.0542	3
104.0617	3
117.0699	8
119.0854	5
120.0805	10
121.0884	24
136.1121	999
147.0914	22

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005206; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
77.0385	37
79.0541	24
91.0541	323
93.0572	18
93.07	14
94.065	825
103.0543	23
104.0619	47
105.0448	9
117.0697	49
119.0854	20
120.0804	40
121.0884	91
136.112	999
147.0915	63

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005207; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0386	13
77.0385	179
78.0464	25
79.0542	66
91.0541	953
93.0573	35
93.0697	37
94.065	999
95.0491	19
103.0541	97
104.0619	196
105.0446	44
115.0542	40
117.0697	111
119.0857	28
120.0804	92
121.0884	108
136.1119	552
147.0918	55

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005208; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
94.0649	4
136.1119	999

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005209; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
94.065	8
136.112	999

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005210; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
91.0541	2
94.065	82
121.0886	3
136.112	999
147.0914	4

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005211; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
77.0385	2
79.0541	2
91.0541	37
93.0571	2
94.0651	341
103.0544	2
117.0698	8
119.0855	5
120.0803	4
121.0884	23
136.112	999
147.0915	23

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005212; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
77.0385	37
78.0463	4
79.0541	22
91.0541	340
93.0572	20
93.0699	11
94.065	884
103.0541	29
104.0618	48
105.0446	6
115.0539	7
117.0696	39
119.0853	18
120.0805	40
121.0884	100
136.1119	999
147.0914	55

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005213; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0385	12
77.0385	144
78.0463	19
79.0541	59
91.0541	881
93.0572	33
93.0697	34
94.065	999
95.049	15
103.054	75
104.0619	181
105.0445	40
115.0541	39
117.0697	99
119.0854	26
120.0805	93
121.0884	128
136.1119	536
147.0914	45

NAME: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(C)C)ccc(N)cc1
INCHI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIKEY: InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H13N
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA005214; CAS 99-88-7; PUBCHEM CID; INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N; CHEMSPIDER 13853758;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
94.0651	515
121.0884	3
136.112	999
147.0918	3

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005801; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 35
72.0445	36
77.0385	29
79.0543	132
83.0241	12
89.0386	32
91.0541	10
94.0652	6
100.0507	18
103.0542	22
104.0495	266
106.0652	432
115.0538	4
116.0497	34
117.0331	14
117.0453	6
117.0573	18
118.0652	21
119.0604	38
120.0808	39
130.0651	224
131.0487	7
132.0684	28
132.0808	7
134.0605	10
134.0711	16
143.0606	11
145.0397	245
148.0761	6
158.0602	62
158.0713	29
174.0789	785
175.0977	999
186.0666	50
187.0747	7
203.0927	241

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005802; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
203.093	999

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005803; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
57.0447	1
72.0445	1
79.0544	3
89.0387	1
104.0494	9
106.0652	8
120.0805	1
130.0652	2
134.0711	1
145.0397	3
158.0585	1
174.0787	19
175.0976	68
186.0661	1
203.093	999

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005804; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 26
57.0447	12
72.0443	7
72.0557	5
77.0387	6
79.0542	20
83.0242	9
89.0386	10
100.0503	4
104.0495	96
105.0573	4
106.0651	47
117.0444	3
118.0655	2
119.0605	8
130.0652	21
132.0678	3
134.0712	12
145.0396	36
158.0593	4
158.0713	15
159.079	10
174.0788	152
175.0979	668
186.0659	10
187.0743	3
203.0928	999

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005805; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
57.0447	38
72.0443	11
72.0558	18
77.0386	34
79.0543	60
83.0241	27
89.0386	30
91.0542	5
92.0495	21
93.0574	5
100.0501	6
103.0542	5
104.0495	338
105.0449	10
105.0572	29
106.0652	74
107.0603	8
116.0499	5
117.0445	12
118.0525	5
118.065	6
119.0606	14
130.0652	53
132.0679	6
134.0712	24
145.0397	51
158.0712	33
159.079	53
174.0788	204
175.0979	999
187.0733	8
203.0922	356

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005806; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
53.0386	9
56.0129	18
57.0447	60
59.0238	12
66.0465	14
72.0555	33
77.0386	140
79.0543	123
83.0242	62
89.0387	58
92.0258	10
92.0494	68
93.0574	14
95.049	22
104.0495	999
105.0447	34
105.0574	60
106.065	84
107.0603	25
118.0525	46
119.0604	25
130.0651	84
134.0711	47
145.0396	27
158.0716	25
159.0791	79
174.0786	147
175.0977	676
187.074	10

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005807; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
53.0385	12
56.013	19
57.0447	51
65.0386	21
77.0386	166
79.0542	99
80.0495	13
83.024	32
89.0387	44
92.0496	46
93.0576	9
94.0415	9
95.0492	24
104.0495	999
105.0446	59
105.0575	24
106.0651	35
107.0608	16
118.0524	68
159.0789	34
174.079	17
175.0979	126

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005808; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
104.0491	1
175.0973	2
203.0929	999

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005809; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
72.0444	1
79.0543	3
83.024	1
89.0386	1
104.0494	7
106.0652	8
130.0651	3
145.04	4
174.0789	18
175.0868	5
175.098	71
186.0655	1
203.093	999

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005810; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
57.0447	13
72.0444	8
72.0557	7
77.0386	8
79.0543	21
83.024	8
89.0386	13
92.0497	2
100.0505	3
104.0495	82
105.0571	4
106.0652	40
116.0496	4
118.0655	2
119.0604	7
130.0652	16
132.0684	3
134.0713	12
145.0397	31
158.0597	2
158.0714	13
159.0791	6
174.0789	133
175.098	633
186.0663	11
187.0741	4
203.0929	999

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005811; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 36
56.0131	7
57.0447	35
59.0239	5
72.0446	6
72.0557	15
77.0386	32
79.0543	61
83.0241	32
89.0386	22
92.0257	4
92.0496	24
95.049	4
100.0506	6
103.0542	5
104.0495	355
105.0449	10
105.0573	24
106.0652	81
107.0605	10
117.0449	10
117.0573	3
118.0526	4
118.065	6
119.0604	13
130.0652	50
134.0713	22
145.0397	40
158.0588	2
158.0715	36
159.0791	47
173.0715	6
174.0789	194
175.098	999
186.0663	6
187.0739	7
203.0929	391

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005812; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
56.013	13
57.0447	69
59.0239	10
65.0386	8
66.0465	9
72.0443	11
72.0557	38
77.0386	139
79.0543	134
83.024	52
89.0386	52
91.0544	10
92.0257	9
92.0495	65
93.0576	8
94.0414	10
95.0495	11
104.0496	999
105.0448	32
105.0573	58
106.0652	86
107.0606	18
117.0447	24
118.0526	49
118.0651	10
119.0603	27
130.0652	56
134.0713	41
145.0398	25
158.0714	28
159.0792	87
173.0708	12
174.0788	110
175.0979	626
187.0736	11
203.0932	120

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005813; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
53.0386	9
56.013	18
57.0447	57
59.024	13
65.0385	20
72.0556	8
77.0386	178
79.0542	77
80.0495	11
83.024	34
89.0386	44
91.0543	8
92.0258	7
92.0495	47
93.0573	10
94.0413	9
95.0491	24
103.0542	7
104.0495	999
105.0447	55
105.0573	40
106.0652	19
107.0604	18
116.0496	7
117.0447	13
118.0526	73
119.0604	10
130.0652	28
159.0791	28
174.0788	27
175.0979	103

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H10N4O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA005814; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 37
72.0444	47
77.0386	31
79.0543	140
83.024	9
89.0386	32
91.0542	7
93.0575	3
94.0652	8
100.0506	20
103.0542	14
104.0495	260
106.0652	439
115.0542	3
116.0495	30
117.0335	9
117.0449	6
117.0574	19
118.0652	14
119.0604	37
120.0808	35
130.0652	238
131.049	3
132.0683	17
132.0807	11
134.0601	11
134.0713	12
143.0605	11
145.0397	255
148.0755	5
158.0601	61
158.0713	25
174.0789	777
175.0868	117
175.0979	999
186.0662	48
187.074	10
203.0927	158

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006701; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 44
70.0652	6
91.0539	7
99.0678	88
105.0697	10
116.0709	6
118.0652	35
119.0856	173
120.0807	149
131.0731	8
131.0859	10
132.0807	21
133.0888	12
134.0965	21
135.0805	6
135.1043	15
145.0887	5
146.0965	685
147.0679	24
147.1043	17
147.1172	15
148.0756	335
148.1121	999
149.0956	14
158.0964	73
159.104	47
160.112	636
172.1119	11
173.1199	10
174.1275	36
175.1355	615
176.1068	204
176.1434	351
177.1148	51
186.1273	17
188.1433	462
192.1011	17
193.1097	86
204.1383	21
205.1098	31
206.1175	740
206.1532	61
216.1381	134
219.1254	8
234.1486	128

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006702; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
234.1489	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006703; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
146.0959	2
148.1123	2
206.1178	2
234.1489	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006704; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 26
70.0649	1
99.0679	10
105.0696	2
118.0648	2
119.0854	16
120.0807	26
134.0964	4
135.1045	2
146.0964	43
147.0678	10
147.1048	3
148.0756	61
148.112	47
158.0962	5
160.112	35
162.0911	2
174.1273	1
175.1355	20
176.1067	18
176.1434	18
188.1429	11
193.11	2
205.1094	2
206.1174	67
216.1392	2
234.1488	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006705; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 43
70.0651	11
91.0542	43
93.0699	30
99.0678	61
103.054	8
105.07	35
109.0651	7
117.0696	22
118.0651	60
119.0729	18
119.0855	133
120.0808	428
130.0653	17
131.0724	10
131.0858	17
132.0807	36
133.0521	34
133.0885	40
133.1008	12
134.0964	60
135.1043	35
144.0807	12
145.0887	13
146.0965	336
147.0678	171
147.1046	30
148.0756	422
148.1121	351
158.0961	47
159.1041	15
160.112	304
161.0828	15
162.0912	45
174.1277	17
175.1353	71
176.1069	53
176.1434	87
186.1277	10
188.1431	49
193.1097	13
206.1175	231
216.1385	8
234.1489	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006706; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 52
70.0651	15
77.0387	12
79.0541	17
91.0542	152
93.0698	154
99.0678	44
103.0542	42
104.0621	8
105.0577	12
105.0699	128
106.0652	16
107.0728	14
108.0803	9
109.0648	20
115.0537	10
117.0576	15
117.0697	64
118.065	192
119.0494	17
119.073	147
119.0855	158
120.0808	999
130.065	38
131.0728	51
131.0853	33
132.0806	138
133.0522	131
133.0886	126
134.0965	115
135.1041	56
143.0733	13
144.0806	31
145.0886	27
146.0595	56
146.0964	391
147.0678	265
147.1044	32
148.0756	333
148.112	367
158.0964	61
159.1037	19
160.112	405
161.0834	28
162.0912	71
172.1124	12
174.1278	29
175.1356	32
176.107	24
176.1433	68
188.1428	21
206.1172	93
234.1486	140

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006707; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 56
65.0386	7
70.065	8
77.0386	41
79.0543	38
91.0542	362
92.062	29
93.0698	280
99.0679	24
103.0543	84
104.0495	19
104.062	33
105.0451	11
105.0573	31
105.0699	113
106.0651	31
107.0728	21
107.0852	9
108.0804	19
115.0542	26
116.0624	12
117.0575	48
117.0699	96
118.0651	362
119.0488	17
119.073	262
119.0855	134
120.0808	999
129.0701	12
130.0651	67
131.0729	134
131.086	19
132.044	11
132.0807	198
133.0522	207
133.0885	174
134.0964	128
135.1044	31
143.0728	21
144.0806	47
145.0886	56
146.0599	116
146.0965	227
147.0678	199
147.0922	17
147.1043	21
148.0756	126
148.112	183
158.0963	37
160.0755	16
160.112	214
162.0912	40
172.1116	11
174.1286	10
176.107	12
176.1439	16
206.1176	8

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006708; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
234.1488	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006709; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
146.0965	1
148.0752	1
176.1076	1
206.1174	3
234.1489	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006710; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 37
70.0652	2
91.0542	2
99.0679	8
105.07	1
117.0699	1
118.0651	4
119.0855	20
120.0808	24
132.081	1
133.0885	1
133.1005	1
134.0963	2
135.1043	2
145.0883	1
146.0964	43
147.0678	9
147.1043	2
148.0757	62
148.1121	48
158.0965	5
159.104	1
160.1121	34
162.0918	2
174.1277	2
175.0993	1
175.1356	19
176.107	18
176.1434	18
177.115	2
186.1276	1
188.1435	11
193.1098	2
204.1379	1
206.1176	66
206.153	3
216.1384	3
234.149	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006711; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 53
59.0491	5
70.0651	14
91.0542	46
93.0699	34
99.0679	66
103.0542	13
105.0698	41
109.0648	13
117.07	19
118.0652	60
119.0729	16
119.0855	133
120.0808	458
129.07	4
130.0647	11
131.073	15
131.0856	17
132.0808	43
133.0523	28
133.0887	35
133.1012	11
134.0964	67
135.1042	41
136.1121	5
143.0728	8
144.0811	7
145.0884	10
146.0965	343
147.0679	164
147.1043	32
148.0757	421
148.1121	388
149.096	8
158.0964	62
159.1041	6
160.1121	343
161.0836	22
162.0914	39
162.1281	5
174.1277	21
175.0991	8
175.1356	80
176.107	59
176.1434	91
177.115	5
186.1274	13
187.0994	5
188.1434	40
193.1095	9
204.1381	5
205.1102	5
206.1175	257
234.1489	999

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006712; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 63
59.0491	7
70.0652	14
77.0388	7
79.0542	11
91.0542	155
92.0621	5
93.0699	157
98.0597	4
99.0679	47
103.0542	45
104.0619	9
105.0575	6
105.0699	101
106.0653	15
107.0732	11
108.0808	12
109.0648	19
115.0542	13
117.0573	18
117.0699	57
118.0652	188
119.0489	12
119.073	128
119.0855	148
120.0808	999
121.0648	14
129.0699	16
130.0652	31
131.073	60
131.0855	26
132.0808	133
133.0522	125
133.0886	119
133.1011	20
134.0964	113
135.1042	45
136.1125	4
143.0729	17
144.0807	24
145.0886	36
146.06	58
146.0964	400
147.0679	282
147.1043	41
148.0757	329
148.1121	386
149.0954	4
158.0963	60
159.1045	11
160.0755	18
160.1121	340
161.0833	19
161.12	9
162.0913	64
172.1126	6
174.1276	24
175.1355	21
176.107	28
176.1434	53
188.1433	17
193.1094	4
206.1175	103
234.1489	147

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006713; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 62
65.0385	7
70.0652	13
77.0386	35
79.0542	37
91.0542	370
92.0621	20
93.0699	296
99.0678	16
103.0542	84
104.0495	16
104.0621	24
105.0448	7
105.0573	32
105.0699	125
106.0652	34
107.0729	11
107.0854	8
108.0808	15
109.0648	19
115.0542	29
116.0621	11
117.0573	42
117.0699	81
118.0652	380
119.0492	22
119.073	272
119.0855	125
120.0808	999
121.0648	9
129.0698	14
130.0651	52
131.0729	122
131.0854	15
132.0443	12
132.0808	184
133.0522	196
133.0886	165
134.0964	114
135.1042	34
143.0729	18
144.0808	45
145.0886	68
146.06	115
146.0964	223
147.0679	199
147.0916	14
147.1043	20
148.0756	110
148.1121	184
158.0965	47
159.1045	7
160.0757	12
160.112	195
161.0834	6
161.1202	4
162.0913	36
162.1279	5
172.1119	5
174.1278	12
176.1068	9
176.1433	15
206.1174	13

NAME: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1489
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
INCHI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
INCHIKEY: InChIKey=DVBDYPDVNRJKNJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H19N1O2
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA006714; CAS 120375-14-6; PUBCHEM CID; INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N; CHEMSPIDER 156619;
Comment: PrecursorMz=234.1489, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 47
91.0543	6
93.0698	8
98.0598	4
99.0679	81
105.0698	8
116.0708	6
117.0699	6
118.0651	40
119.0855	143
120.0808	166
131.073	4
131.0855	12
132.0808	27
133.0885	13
134.0963	12
135.0807	4
135.1042	19
145.0884	6
146.0965	730
147.068	21
147.1044	14
147.117	10
148.0757	344
148.1122	999
149.0961	18
158.0964	69
159.1042	35
160.1121	627
172.1118	8
173.1198	17
174.1278	29
175.1356	644
176.1069	202
176.1433	345
177.1147	32
186.1276	17
187.099	4
188.1434	478
192.1019	16
193.1097	85
204.1383	15
205.1096	26
206.1176	744
206.1538	62
216.1382	132
219.1251	5
234.1484	33

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006901; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
72.0444	191
100.0757	999
125.0153	532
198.1044	85
222.0949	17

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006902; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
72.0444	38
100.0757	89
125.0151	81
198.1051	2
258.0717	999

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006903; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
72.0445	210
89.0386	4
100.0758	246
125.0153	999
198.1036	6
258.0719	377

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006904; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
72.0445	75
98.9998	1
100.0758	76
125.0154	999

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006905; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
72.0445	31
89.0386	5
100.0757	19
125.0154	999
222.0957	1

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006906; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
72.0444	13
89.0386	31
90.0462	5
98.9996	11
100.0759	5
125.0153	999

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006907; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
63.0228	5
65.0386	3
72.0445	6
89.0386	120
90.0464	38
98.9996	64
100.0762	1
125.0153	999

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006908; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
72.0444	39
100.0758	91
125.0152	77
198.1048	2
258.0717	999

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006909; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
72.0444	202
89.0389	2
100.0757	248
125.0153	999
198.1041	4
258.0716	365

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006910; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
72.0444	68
89.0385	2
100.0757	70
125.0153	999
258.0716	6

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006911; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
72.0444	30
89.0386	3
98.9998	1
100.0757	19
125.0153	999

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006912; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
72.0444	14
89.0386	32
90.0464	4
98.9996	11
100.0758	4
125.0153	999

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006913; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
63.0229	3
65.0386	2
72.0444	6
89.0386	119
90.0464	32
98.9996	63
100.0758	1
125.0153	999
258.0726	1

NAME: Orbencarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0714
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl
INCHI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
INCHIKEY: InChIKey=LLLFASISUZUJEQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H16ClNOS
RETENTIONTIME: 13.3
IONMODE: Positive
Links: MassBank EA006914; CAS 34622-58-7; KEGG C11087; PUBCHEM CID; INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N; CHEMSPIDER 33829;
Comment: PrecursorMz=258.0714, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
72.0444	193
89.0388	3
100.0757	999
125.0152	513
198.1043	77
222.0946	18

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007101; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
86.0601	222
91.0542	266
128.107	999
192.1746	47

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007102; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
86.0601	13
91.054	61
128.107	54
192.1749	1
252.1418	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007103; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
65.0384	3
86.0601	74
91.0544	999
128.107	85
192.1746	4
252.1415	458

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007104; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
65.0386	5
86.0601	8
89.0386	1
91.0543	999
128.107	10

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007105; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
65.0385	4
91.0543	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007106; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
65.0386	9
91.0543	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007107; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
65.0386	33
91.0544	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007108; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
86.0601	14
91.0541	61
128.1071	60
192.1748	1
252.1419	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007109; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
65.0385	4
86.0601	73
91.0543	999
100.1121	2
128.107	79
192.1744	4
252.1418	502

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007110; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
65.0387	3
86.0601	7
90.0466	1
91.0543	999
100.112	1
128.107	8
252.1406	5

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007111; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
65.0385	3
91.0543	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007112; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
65.0386	8
89.0384	1
91.0543	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007113; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
65.0386	27
91.0543	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H21NOS
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA007114; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
86.0601	229
90.0465	1
91.0543	273
100.1121	7
128.1071	999
192.1747	45

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008402; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
171.9713	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008403; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
171.9714	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008404; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
171.9714	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008405; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
164.0017	879
171.9711	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008406; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
164.0011	999
171.9709	282

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008407; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
100.0181	848
164.0009	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008408; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
171.9715	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008409; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
171.9714	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008410; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
164.0008	152
171.9715	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008411; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
164.0011	809
171.9714	999

NAME: Dichlobenil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.9715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1Cl)Cl)C#N
INCHI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
INCHIKEY: InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H3Cl2N
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA008412; CAS 1194-65-6; CHEBI 943; KEGG C11040; PUBCHEM CID; INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N; CHEMSPIDER 2923;
Comment: PrecursorMz=171.9715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
100.0184	232
164.0009	999
171.9717	305

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008501; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
84.9606	1
146.9762	21
171.9716	14
172.9555	999
189.982	7

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008502; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
172.9551	17
189.982	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008503; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
143.9523	1
146.9766	2
171.9713	6
172.9554	179
189.9821	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008504; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
108.9841	2
146.9764	14
171.9715	41
172.9555	999
189.9821	777

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008505; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
84.9837	2
90.0338	1
139.0059	6
146.9763	8
154.006	2
164.0008	8
171.9715	58
172.9556	999
189.9819	146

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008506; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
84.9837	9
86.963	5
90.0336	8
108.9838	17
110.9993	2
118.029	4
120.9606	6
126.9945	4
128.002	2
139.0055	11
144.9604	16
146.9759	2
154.0047	2
162.9713	3
164.0007	40
171.9714	62
172.9559	999
189.9822	29

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008507; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
62.9632	11
63.0228	92
74.015	78
75.0228	27
84.9839	133
86.9632	252
90.0338	93
99	22
100.0181	113
108.9838	999
109.9912	19
110.9997	26
112.9786	22
118.0284	64
120.9604	70
126.9942	54
128.0024	42
135.9945	87
139.0056	73
144.9604	453
146.9766	15
154.0047	27
162.971	81
164.0009	515
171.9714	277
189.9817	24

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008508; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
172.9548	18
189.9819	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008509; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
146.9761	3
171.9713	3
172.9555	166
189.982	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008510; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
139.0056	1
146.9761	16
171.9714	46
172.9555	999
189.982	825

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008511; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
84.9839	1
108.9835	2
139.0056	5
144.9599	4
146.9762	9
154.0052	2
164.0008	9
171.9714	56
172.9555	999
172.9659	57
189.9819	141

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008512; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
63.0229	2
74.0148	1
84.9602	1
84.9839	8
86.9631	4
90.0338	6
100.018	2
108.9838	17
112.9787	2
118.0284	1
120.9606	5
126.9945	2
128.0024	3
135.9949	1
139.0056	11
144.9604	16
146.9761	5
154.0051	2
155.0007	1
162.9708	4
164.0009	43
171.9715	60
172.9555	999
172.9666	340
173.9635	3
189.9819	21

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008513; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
62.9631	1
63.0228	15
74.0151	11
75.0229	2
84.9839	26
86.9632	53
90.0337	21
98.9995	4
100.0181	24
108.9839	209
109.9919	3
110.9995	2
112.9788	6
118.0287	10
120.9605	14
126.9944	11
128.0022	8
135.9947	14
139.0056	18
143.9524	1
144.9605	90
154.0051	1
155.0005	6
162.9711	14
164.0009	109
171.9714	55
172.9555	832
172.9666	999
173.9636	7
189.9819	3

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5Cl2NO
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA008514; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
108.9837	1
144.9605	1
146.9762	19
171.9714	11
172.9555	999
189.9818	8

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008601; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
125.0152	999
138.9946	82

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008602; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
70.0399	36
125.0147	7
138.9939	1
292.1212	999

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008603; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
69.0698	4
70.04	999
125.0152	231
138.9944	18
165.047	6
292.1212	939

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008604; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
69.0698	5
70.04	999
125.0153	589
138.9944	36
139.0306	6
155.0264	2
165.0461	7

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008605; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
69.0699	8
70.04	999
125.0153	846
129.0699	3
130.0778	5
137.0146	3
138.9945	52
139.0049	7
139.0309	8

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008606; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
69.0701	8
70.04	990
89.0388	11
90.0468	3
98.9997	3
103.0539	4
125.0153	999
128.0617	4
130.0777	7
137.0152	4
138.9945	41
139.0057	24
139.0303	6

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008607; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
70.04	947
89.0386	51
90.0465	7
98.9996	24
103.0543	7
125.0153	999
128.0626	4
138.9943	17
139.0058	46

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008608; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
70.0399	31
125.0147	7
292.1212	999

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008609; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
69.0699	4
70.04	999
125.0152	253
138.9946	12
165.0469	3
292.1211	863

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008610; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
69.0699	8
70.04	999
125.0153	563
138.9945	34
139.0308	7
155.0259	2
165.0467	9

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008611; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
69.0699	11
70.04	999
125.0153	871
130.0779	4
138.9945	52
139.0057	4
139.0311	11
165.0471	4

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008612; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
69.0699	9
70.04	996
89.0387	11
103.0543	4
125.0153	999
129.0698	3
130.0778	7
138.9945	36
139.0057	18
139.031	5

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008613; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
69.07	3
70.04	928
89.0386	50
90.0464	6
98.9996	25
103.0544	8
125.0153	999
128.0622	4
129.07	3
130.0777	4
137.0154	3
138.9945	24
139.0058	41
139.0312	3

NAME: Cyproconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.1211
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
INCHI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
INCHIKEY: InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H18ClN3O
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA008614; CAS 94361-06-5; PUBCHEM CID; INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N; CHEMSPIDER 77706;
Comment: PrecursorMz=292.1211, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
125.0153	999
138.9946	83
139.0307	32
165.0466	42

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008801; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
77.0386	93
92.0496	89
94.0652	128
104.0495	999
128.9851	98
130.0651	9
146.0115	62
159.0554	39
177.022	18
186.0662	162
193.029	138
195.0328	18
205.0163	126
222.0428	286

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008802; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
77.0383	2
222.043	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008803; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
77.0383	1
104.0496	2
222.0431	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008804; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
65.0386	2
77.0384	9
92.0495	22
94.0652	13
100.9903	1
104.0496	59
105.0446	1
128.985	10
146.0117	6
159.0554	1
159.0784	1
186.0663	9
193.0292	5
195.0322	1
205.0161	3
222.0431	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008805; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 37
55.029	12
63.995	4
65.0386	30
67.0291	3
75.995	5
77.0386	82
83.0239	5
87.9948	9
92.0495	238
93.0574	11
94.0652	83
95.0492	9
100.9902	16
101.9742	4
104.0495	333
105.0448	19
116.9977	3
119.0602	7
128.985	98
130.0649	9
131.0605	6
132.0444	7
140.0261	2
142.0526	2
146.0116	69
149.0152	7
150.0108	6
159.0556	12
159.0791	2
160.0627	2
177.0211	5
178.0057	4
186.0662	29
193.0289	46
195.0324	9
205.0165	16
222.0428	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008806; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 42
53.0386	26
55.0291	49
63.9949	27
65.0386	256
66.0214	10
67.0293	9
75.9948	21
77.0387	460
83.024	22
87.9949	101
92.0496	999
93.0574	78
94.0653	242
95.0492	60
100.9902	122
101.9743	34
104.0496	837
105.0448	140
116.9976	18
119.0012	10
119.0603	35
125.0151	6
128.9851	302
130.0652	62
131.0605	43
132.0445	38
132.0684	8
140.0268	14
142.0528	14
146.0117	292
149.0156	28
150.0108	72
158.0606	16
158.0713	9
159.0554	33
160.0631	15
177.0219	9
186.0663	34
193.0291	124
195.032	13
205.0164	23
222.0432	742

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008807; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 40
53.0385	33
55.029	57
63.9949	42
65.0386	578
66.0212	43
67.0291	12
73.9793	13
75.9949	39
77.0386	797
81.0334	8
83.0241	12
87.9949	184
92.0495	999
93.0574	161
94.0652	247
95.0491	118
100.9901	253
101.9741	30
104.0495	560
105.0447	219
114.0337	14
116.9977	34
117.0576	11
119.0603	28
122.9994	18
128.9851	258
130.0652	104
131.0606	47
132.0443	51
132.0685	17
140.0264	10
142.0531	20
146.0117	348
149.0152	30
150.0105	68
158.06	16
159.0552	10
159.0795	8
186.0658	18
193.0293	56

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008808; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
77.0383	1
222.043	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008809; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
104.0495	1
222.0431	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008810; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
65.0386	1
77.0385	7
92.0495	22
94.0652	9
104.0495	59
105.0445	2
119.0602	1
128.9852	8
146.0116	6
159.0551	2
186.0663	7
193.0286	4
195.0317	1
205.0164	4
222.0431	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008811; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
53.0385	3
55.0291	9
63.9948	6
65.0386	26
75.9949	3
77.0386	72
83.0237	4
87.9949	12
92.0495	216
93.0572	5
94.0652	74
95.0492	8
100.9901	16
101.974	5
104.0495	322
105.0447	20
117.0573	2
119.0007	3
119.0604	9
128.985	80
130.0651	7
131.0605	5
132.0444	5
146.0116	56
149.0151	7
150.0108	5
158.0603	3
159.0555	14
159.0787	3
177.0215	6
186.0661	29
193.0289	47
195.0321	5
205.0165	10
222.043	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008812; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 40
53.0385	23
55.029	38
63.9949	21
65.0386	214
66.0214	10
67.0289	10
75.9949	16
77.0386	457
83.0241	18
87.9949	90
92.0495	999
93.0573	58
94.0652	271
95.0493	52
100.9902	101
101.9742	16
104.0495	824
105.0447	131
116.9976	22
119.0604	22
125.0152	11
128.9851	304
130.0652	68
131.0604	27
132.0445	36
132.0682	8
146.0116	281
149.0152	21
150.0106	59
158.0599	12
158.0716	10
159.0554	26
159.0796	11
160.0631	9
178.0057	10
186.0662	37
193.029	113
195.0322	15
205.0163	9
222.0428	521

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008813; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
53.0385	38
55.029	30
63.9948	41
65.0386	557
66.0212	22
73.9792	20
75.9949	36
77.0386	772
81.0335	9
87.9949	180
92.0495	999
93.0573	132
94.0651	196
95.0491	91
100.9901	255
101.9741	25
104.0495	501
105.0447	260
114.0337	14
116.9976	40
119.0604	27
122.9995	12
125.0152	15
128.985	252
130.0651	113
131.0604	43
132.0444	32
132.0684	15
142.0525	15
146.0115	300
149.0154	20
150.0105	83
158.0607	8
159.0553	26
160.063	9
186.0658	12
193.029	50
222.0421	41

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H8Cl1N3O1
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA008814; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
77.0385	68
92.0495	59
94.0651	120
104.0495	999
105.0447	14
128.9849	71
130.0649	8
146.0116	36
149.0154	34
158.0601	9
159.0554	24
186.0661	154
193.0288	136
195.0318	27
205.0163	120
222.0427	98

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 35
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008901; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
372.098	999

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 15
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008902; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
372.0974	999
404.1234	153

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 30
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008903; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
134.06	3
172.0391	10
201.066	5
287.0801	2
289.0965	2
316.1073	26
317.0906	4
329.0798	17
344.1028	290
372.0977	999
404.123	1

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 45
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008904; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 40
129.045	14
130.0402	4
134.0599	68
141.0448	5
143.0604	46
145.0289	23
156.0443	11
161.0703	5
162.055	16
169.0396	32
171.0556	18
172.0391	50
177.0545	20
182.0713	8
183.0552	38
199.0496	6
201.0416	42
201.066	42
202.0497	6
210.0423	29
210.0658	33
211.0504	10
216.0654	115
225.066	6
262.086	6
272.0825	7
273.0883	12
284.0835	4
287.0802	23
289.0967	10
303.0756	21
312.0783	12
315.0996	16
316.1076	61
317.0908	17
328.0712	45
329.079	999
340.0701	6
344.1026	891
372.0974	166

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 60
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008905; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 58
89.0384	19
103.0421	8
107.0489	25
114.0337	18
120.0442	45
129.0331	21
129.0446	89
130.0293	9
130.0398	53
133.0286	10
133.0521	80
134.0599	173
141.0447	45
143.0361	35
143.0603	84
144.0443	13
145.0284	42
145.0522	63
154.0526	12
155.06	21
156.0442	252
157.0285	20
157.0519	10
162.0555	11
169.0396	82
170.0472	29
171.0309	21
171.0552	66
172.0392	334
173.0474	39
177.0547	38
182.0476	45
183.0552	590
184.0398	13
186.0556	13
199.05	155
200.0342	236
201.0418	194
201.0667	33
210.0421	145
210.066	21
211.0499	49
216.0653	60
242.0321	37
244.0876	11
245.0702	21
246.0778	22
247.0863	12
259.0874	13
272.0818	132
273.0881	106
275.0813	23
288.1121	13
300.0761	151
301.0842	301
328.0713	426
329.079	999
344.1021	89

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 75
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008906; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 79
68.9973	10
77.0385	20
89.0385	60
91.0414	9
103.0413	21
104.0494	59
105.0333	14
105.0576	13
106.0652	10
107.0495	9
114.0337	51
115.0416	11
116.0494	53
117.0334	14
117.0576	27
118.0414	15
119.0368	19
120.0442	61
127.0416	25
128.0497	40
129.0334	31
129.0446	154
130.0291	29
130.04	164
132.0443	28
133.0285	26
133.0521	145
134.0361	15
134.0599	126
141.0447	57
143.0365	26
143.0602	71
144.0443	74
145.0285	23
145.0521	82
146.0235	33
146.0601	9
154.0526	9
155.0363	15
155.06	54
156.0443	654
157.0284	19
157.0521	9
159.0314	12
159.0554	14
162.0309	16
169.0397	42
170.0476	55
171.0553	141
172.0392	999
177.0541	14
181.0398	13
182.0475	48
183.0552	325
184.0386	15
186.055	13
197.0342	19
199.0501	184
200.0342	354
201.0417	59
210.0422	73
211.05	38
219.0683	9
229.0767	9
233.0708	12
242.0322	20
244.0866	36
245.0708	47
246.0791	24
259.087	10
261.078	11
272.0819	145
273.0664	79
274.0736	28
284.0822	9
300.0761	147
301.0847	78
328.0712	291
329.0792	45

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 90
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008907; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 73
65.0385	9
68.997	12
77.0385	39
78.0461	12
79.0542	5
89.0386	111
91.0416	17
91.0541	12
102.0339	16
102.0461	11
103.0417	22
103.0541	8
104.0495	97
105.0336	30
105.0449	8
105.0571	10
107.0487	9
114.0338	54
115.0419	16
115.0538	5
116.0494	124
117.0336	12
117.0576	15
118.0416	13
119.0367	23
120.0443	31
127.0418	53
128.0495	70
129.0335	19
129.0447	146
130.0287	44
130.04	161
132.0444	25
133.028	24
133.0522	66
134.036	16
134.0599	58
140.0495	7
141.0446	26
142.0527	15
143.0366	24
143.0606	23
144.0444	153
145.028	8
145.0522	35
146.0237	22
146.0594	8
154.0289	12
155.036	8
155.0603	42
156.0444	521
157.0522	11
159.0312	7
159.0548	6
170.0474	30
171.0554	96
172.0393	999
181.0397	28
182.0474	42
183.0553	60
184.0395	5
199.0499	61
200.0342	124
204.0809	6
205.0758	14
211.0498	15
218.0844	11
245.0709	41
272.0821	54
273.0655	18
274.0729	9
300.0773	50
328.0716	42

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 15
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008908; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
172.0398	2
344.1018	2
372.0976	999
404.1234	149

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 30
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008909; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
134.06	3
172.0395	8
177.0539	1
201.066	6
287.0816	3
303.0752	6
316.1076	29
317.0927	3
329.079	18
340.0718	3
344.1027	274
372.0978	999

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 45
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008910; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 58
106.0655	3
107.0491	4
120.0441	3
129.0447	12
130.0399	4
134.0601	55
141.0448	7
143.0604	42
144.0442	3
145.0283	24
155.0606	4
156.0443	17
157.0285	2
160.0394	4
161.0702	3
162.0548	17
169.0397	23
171.0317	4
171.0553	21
172.0392	39
177.0547	19
182.0718	9
183.0552	44
186.0553	4
187.0502	8
199.0502	8
200.0338	9
201.042	32
201.0659	47
202.05	4
210.0423	20
210.0662	34
211.0502	9
216.0654	106
225.0651	4
242.0323	8
261.0787	2
272.0809	10
273.0661	8
273.0896	13
275.0827	5
284.0822	2
287.0817	28
288.0648	6
288.1127	10
289.0964	12
300.0768	12
301.0846	89
303.0763	14
312.0765	9
315.1	22
316.1078	61
317.0918	9
328.0713	37
329.0793	999
340.0711	7
344.1027	808
372.0976	170

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 60
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008911; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 86
77.0385	6
89.0386	23
91.0539	8
105.0335	9
106.0653	8
107.0492	19
114.0338	24
116.0497	11
117.0573	7
119.0365	11
120.0444	46
121.0647	11
127.0414	8
128.049	6
129.0337	16
129.0447	83
130.04	60
131.0491	10
131.0605	6
132.0441	11
133.0287	10
133.0522	75
134.0601	170
141.0448	53
142.0521	5
143.0366	32
143.0604	85
144.0443	10
145.0284	35
145.0522	68
155.0605	26
156.0444	268
157.0282	26
159.0552	8
160.0391	12
161.0709	11
169.0396	87
170.0477	28
171.0317	11
171.0552	71
172.0393	339
173.0471	38
177.0546	41
182.0473	35
182.0713	17
183.0553	562
184.0392	13
186.055	10
187.0503	19
197.0347	7
199.0502	118
200.0342	209
201.042	185
201.0661	27
210.0424	126
210.066	21
211.0501	46
216.0654	78
227.0454	9
233.0715	10
242.0322	46
244.0873	16
245.071	20
246.0788	23
247.0872	11
257.0719	7
259.0868	15
261.0784	14
262.0854	7
272.0817	158
273.0657	100
273.0894	88
274.0734	39
275.0812	28
284.0827	15
287.0814	24
288.0664	11
300.0766	158
301.0844	318
312.0768	11
315.1015	7
316.1083	11
317.09	7
328.0713	387
329.0792	999
344.1026	97

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 75
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008912; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 92
65.0386	7
68.9972	12
77.0387	9
79.0543	7
89.0385	56
91.0417	9
91.0542	11
103.0417	17
103.0543	12
104.0495	45
105.0337	16
105.0574	15
107.049	20
114.0338	45
115.0412	10
116.0495	53
117.0334	13
117.0571	17
118.0414	16
119.0366	20
120.0444	57
127.0417	26
128.0494	36
129.0339	30
129.0447	155
130.0288	26
130.0399	147
131.0606	15
132.0443	22
133.0285	24
133.0522	153
134.0364	15
134.0601	149
140.0493	10
141.0447	48
143.0366	25
143.0604	78
144.0445	72
145.0284	23
145.0522	95
146.0237	39
154.0286	8
154.0522	8
155.0362	13
155.0604	53
156.0445	726
157.0283	19
157.0516	9
159.0321	8
159.0553	12
162.0312	26
169.0396	39
170.0476	47
171.0553	121
172.0394	999
173.0472	18
177.055	7
181.0394	13
182.0474	58
182.0712	11
183.0553	304
184.0393	17
186.0543	13
187.0499	7
197.0351	10
199.0502	192
200.0342	345
201.042	56
210.0423	66
211.0503	39
217.0764	7
218.0835	18
219.0668	6
227.0453	12
233.0713	10
242.0326	19
244.087	30
245.0711	53
246.0785	23
247.0875	7
257.0703	15
261.0787	5
272.0817	140
273.0659	66
273.0898	24
274.0734	38
275.0813	26
300.0765	170
301.0845	64
317.0891	8
328.0713	280
329.0793	63

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 90
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008913; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 90
65.0386	3
68.997	10
77.0385	32
78.0464	10
89.0386	93
91.0416	16
91.0542	10
102.0338	14
102.0465	5
103.0416	18
103.0541	5
104.0495	87
105.0335	21
105.0447	14
105.0573	11
106.0653	5
107.0491	8
114.0338	56
115.0417	17
115.0542	6
116.0495	92
117.0335	12
117.0573	15
118.0413	13
119.0365	26
120.0444	34
121.0647	4
127.0416	43
128.0494	67
129.0336	17
129.0447	133
130.0287	41
130.0399	162
131.049	5
131.0604	5
132.0445	23
133.0284	20
133.0522	57
134.0362	15
134.06	57
140.0494	5
141.0446	22
142.0525	8
143.0364	19
143.0603	27
144.0444	129
145.0283	9
145.0522	35
146.0236	22
146.06	8
154.0289	7
154.0524	11
155.0366	8
155.0603	39
156.0444	473
157.0521	8
159.0314	6
159.0553	4
162.0314	6
169.0396	13
170.0474	31
171.0553	96
172.0394	999
181.0396	16
182.0475	32
183.0552	53
197.0344	5
199.0501	52
200.0342	116
204.081	4
205.0764	6
210.0422	8
211.05	5
217.0762	5
218.0837	11
219.0679	5
229.0757	8
233.0709	10
242.0322	5
244.0868	19
245.0708	34
246.0785	7
247.0864	3
272.0816	52
273.0654	18
274.0735	4
275.0807	5
300.0767	37
301.0848	5
328.0711	35

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 35
FORMULA: C22H17N3O5
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA008914; CAS 131860-33-8; PUBCHEM CID; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
372.0976	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009001; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 50
69.0084	5
69.0696	8
74.006	13
76.0216	9
79.054	5
82.0653	8
83.0239	9
84.0195	4
84.0808	49
86.9899	12
87.0011	16
88.0091	4
89.0168	41
89.0419	10
94.0653	2
95.0606	3
97.0648	33
97.0758	4
99.0918	4
103.0576	9
104.0163	7
104.0278	4
109.0758	4
112.0756	4
114.996	112
124.0869	6
125.0712	5
130.0684	31
131.0274	191
131.0388	11
132.0226	13
136.0875	4
139.0868	7
140.1056	15
142.007	2
145.0543	61
150.0661	4
155.0505	3
155.0639	3
157.0432	15
159.0329	6
167.0925	25
169.1086	14
171.0586	72
172.0666	21
183.0461	9
186.0822	355
187.1012	999
198.0693	5
200.0731	3

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009002; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
215.0963	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009003; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
84.0807	1
114.9958	1
131.0274	3
145.0546	1
171.0585	2
186.0819	5
187.1012	48
215.0963	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009004; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
57.0698	11
58.04	12
59.9903	1
62.0059	5
69.0082	2
69.0699	7
74.0059	11
76.0216	5
82.0652	7
84.0189	1
84.0808	32
87.0012	3
89.0168	16
89.0415	2
97.0649	8
99.0917	2
104.0276	3
114.996	14
127.0868	2
130.068	5
131.0275	12
131.0386	18
132.0228	1
139.0867	2
140.1053	2
145.0542	14
155.0635	3
159.0333	1
167.0933	2
171.0589	23
183.0461	2
184.0544	4
186.0823	35
187.1014	532
200.072	3
215.0964	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009005; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
57.0698	36
58.0399	88
59.9903	29
62.0059	34
69.0083	10
69.0699	16
74.0059	83
76.0215	24
79.0544	3
82.0651	26
84.0808	129
87.0011	15
88.0091	5
89.0168	45
97.0648	19
99.0915	9
104.0276	10
108.068	3
110.06	8
114.9961	25
130.0689	4
131.0275	9
131.0386	152
139.0864	7
140.1058	5
143.0635	7
145.0541	44
153.0773	7
155.0635	8
156.0591	14
157.0432	9
171.0587	79
172.0777	20
183.0465	11
184.0539	30
186.0822	43
187.1012	999
215.0954	354

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009006; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
57.0698	141
58.0399	339
59.9902	222
60.9981	26
62.0058	172
68.0495	30
69.0081	15
69.0697	51
74.0059	606
76.0217	61
82.065	90
84.0808	395
87.0011	46
89.0168	111
110.0603	21
114.9959	49
130.0307	31
131.0386	491
143.064	21
145.0542	94
153.0776	23
156.0588	119
157.0423	35
171.0587	240
172.0773	47
184.0537	113
186.0821	21
187.1011	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009007; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
57.0699	170
58.0399	364
59.9902	412
60.9978	39
62.0059	216
68.0493	95
69.0083	41
69.0699	43
70.0651	29
74.0059	999
76.0214	31
82.065	51
84.0808	290
87.001	29
89.0167	87
95.06	30
123.0554	23
125.0824	29
130.0306	57
131.0386	310
145.0545	54
156.0589	243
171.0591	127
184.054	41
187.1012	148

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009008; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
186.0829	1
187.1006	1
200.0727	1
215.0962	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009009; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
57.0696	1
74.0058	1
84.0808	1
89.017	1
114.9961	2
131.0274	3
171.0589	2
186.0821	6
187.1012	50
200.073	1
215.0962	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009010; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 41
57.0698	11
58.0399	13
59.9903	1
62.0059	5
69.0083	3
69.0699	9
74.0058	11
76.0216	4
79.0539	1
82.0652	9
84.0192	1
84.0808	35
86.99	1
87.0011	3
89.0168	19
89.0419	1
97.0648	10
99.0917	3
103.0579	1
104.0276	3
110.0602	2
114.9961	19
130.0685	3
131.0274	10
131.0386	18
139.0864	2
140.1054	2
145.0542	15
155.0514	1
155.0636	2
157.043	4
159.0333	1
167.0926	3
171.0588	25
172.0669	2
183.0462	2
184.0539	4
186.0822	37
187.1013	553
200.072	3
215.0962	999

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009011; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 40
57.0698	37
58.0399	75
59.9902	30
60.9981	6
62.0059	40
69.0083	12
69.0699	22
70.065	3
74.0059	79
76.0215	24
82.0652	30
84.0808	117
87.0011	15
88.0089	3
89.0168	55
97.0648	19
99.0917	9
104.0277	12
108.0681	4
110.0601	10
114.9961	33
127.0866	8
130.0686	4
131.0278	11
131.0386	162
139.0863	4
140.1059	6
145.0543	45
153.0772	4
155.0635	7
156.059	14
157.0429	6
159.0339	4
171.0587	88
172.0777	21
183.0461	7
184.0539	31
186.0821	34
187.1012	999
215.0963	469

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009012; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 39
57.0699	132
58.04	401
59.9902	243
60.998	23
62.0059	172
68.0495	36
69.0084	19
69.0699	63
74.006	605
76.0217	35
82.0652	86
84.0808	404
87.0012	35
88.0089	14
89.0168	125
94.0652	13
95.0604	15
97.0649	33
104.0276	17
108.0683	39
109.0758	17
114.9962	41
125.0709	14
125.0823	20
130.0309	46
131.0387	457
140.0403	18
145.0544	97
153.0775	25
155.064	19
156.0591	147
157.0432	23
171.0588	215
172.0779	57
183.0463	17
184.0539	98
186.0823	12
187.1013	999
215.0962	124

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009013; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
57.0698	151
58.0399	377
59.9902	383
60.998	40
62.0058	187
68.0494	71
69.0084	30
69.0699	40
70.0651	26
74.0059	999
76.0215	16
82.0651	72
84.0807	313
87.0011	33
88.0089	14
89.0168	85
108.0681	21
109.0761	13
125.0707	18
125.082	24
130.0307	38
131.0385	244
140.0402	17
143.0635	15
145.054	15
156.0588	167
171.0585	94
172.0777	31
184.0539	62
187.1011	189

NAME: Metribuzin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
INCHIKEY: InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H14N4O1S1
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA009014; CAS 21087-64-9; KEGG C14332; PUBCHEM CID; INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N; CHEMSPIDER 28287;
Comment: PrecursorMz=215.0961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 55
57.0699	2
69.0083	5
69.0699	5
70.0653	1
74.0059	9
76.0216	11
79.0542	4
82.0651	8
83.024	9
84.0192	3
84.0808	47
86.9899	12
87.0011	17
88.009	6
89.0168	36
89.042	6
94.0652	1
97.0648	30
97.076	5
99.0916	3
103.0576	9
104.0165	6
104.0277	5
109.0759	3
110.06	4
112.0758	3
114.9961	116
123.0555	1
124.0869	3
125.0709	2
130.0685	31
131.0274	175
131.0385	10
132.0226	15
136.0869	4
139.0866	8
140.1056	14
142.0069	1
143.0638	4
145.0543	62
150.0662	4
155.0512	3
155.0635	2
157.043	15
159.0335	6
167.0928	22
169.1083	15
171.0587	67
172.0665	17
172.0782	1
183.0461	12
186.0822	345
187.1012	999
198.0695	5
200.0725	4

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009301; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 30
57.0698	21
65.0385	1
67.0542	15
68.0494	5
69.0699	87
70.0287	3
70.0651	6
82.0651	3
83.0238	8
84.0807	24
85.0886	5
95.0604	3
96.0445	5
97.076	10
99.0917	7
100.0503	6
101.0345	378
110.0599	35
111.0678	17
112.0141	22
115.0615	4
125.0709	111
127.0866	5
141.0658	296
142.0735	4
143.0815	5
156.0892	152
157.1084	999
168.0765	2
169.0719	148

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009302; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
185.1032	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009303; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
69.0698	1
101.0344	4
112.0143	1
125.0709	1
141.0657	4
156.0895	2
157.1083	38
169.0724	2
185.103	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009304; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
57.0699	21
67.0543	5
68.0493	1
69.0085	2
69.0699	26
70.0288	1
82.0653	4
84.0808	9
96.0442	1
97.0761	2
99.0917	1
101.0346	22
110.0601	11
111.068	12
112.0142	10
114.0422	1
125.071	10
127.0867	1
140.0814	1
141.066	26
141.0902	1
142.0735	1
143.0817	1
156.0894	23
157.1085	272
168.0768	1
169.0721	20
185.1033	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009305; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
57.0698	154
58.0651	3
59.0239	5
65.0386	6
67.0542	33
68.0493	13
69.0083	35
69.0698	126
70.0287	13
70.0412	4
70.0652	7
74.0347	4
82.0652	15
83.0239	9
83.0602	4
83.073	12
84.0807	43
95.0606	3
96.0443	22
97.076	17
100.0505	14
101.0345	47
101.0456	6
110.0599	88
111.0678	143
112.014	38
114.0422	11
125.0708	28
127.0863	7
140.0817	5
141.0658	89
141.0894	13
142.0742	5
143.0811	8
156.0891	79
157.1082	765
169.0718	62
185.1031	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009306; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 35
57.0698	868
59.0241	39
65.0385	46
67.0542	188
68.0495	116
69.0084	193
69.0699	326
70.0287	56
70.0413	41
70.0653	22
78.0339	18
82.0651	107
83.0238	39
83.0605	34
83.073	93
84.0446	26
84.0808	141
96.0444	324
97.0763	67
100.0507	29
101.0348	96
101.0456	71
110.06	313
111.0678	577
112.0141	75
114.0423	97
124.0505	24
125.0715	50
126.0659	45
141.0658	454
143.0818	23
156.0889	119
157.1082	999
169.0716	77
185.1033	649

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009307; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 28
53.0385	50
57.0698	999
59.0241	53
65.0387	30
67.0417	31
67.0542	151
68.0494	224
69.0083	337
69.0697	106
70.0289	72
70.0415	42
70.0652	54
78.0336	44
82.065	171
83.0602	45
83.0728	168
84.0805	70
96.0443	719
97.076	51
101.0459	102
110.0597	175
111.0678	369
112.0137	38
114.0423	69
124.0502	37
126.0659	74
141.0658	478
169.0728	32

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009308; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
157.1084	1
185.1032	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009309; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
57.0698	1
69.0699	2
101.0346	4
125.0709	1
141.0658	3
156.0893	2
157.1084	36
169.072	2
185.1033	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009310; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
57.0699	22
67.0543	3
68.0495	1
69.0084	2
69.0699	24
70.0289	1
82.0651	3
83.024	1
84.0808	6
96.0445	1
97.076	2
100.0505	1
101.0346	21
110.06	10
111.0679	12
112.0142	9
125.0709	10
127.0868	1
140.0818	1
141.0658	23
141.0898	1
143.0814	1
156.0893	21
157.1085	261
168.0774	1
169.072	17
185.1032	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009311; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 42
57.0698	149
58.0651	2
65.0386	4
67.0542	31
68.0495	12
69.0083	31
69.0699	125
70.0287	9
70.0651	5
74.0349	6
82.0651	23
83.024	10
83.0601	2
83.0729	11
84.0445	3
84.0807	42
85.0885	3
95.0606	3
96.0443	28
97.076	13
99.0916	5
100.0506	9
101.0345	49
101.0458	9
110.06	85
111.0678	145
112.0141	40
114.0423	13
124.0505	3
125.0708	29
126.0661	4
127.0868	4
140.0818	5
141.0657	101
141.0895	11
142.0739	4
143.0814	6
154.0608	5
156.0892	70
157.1083	784
169.0719	55
185.1032	999

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009312; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 40
53.0385	20
57.0698	746
59.0239	23
65.0385	48
67.0415	18
67.0542	150
68.0495	71
69.0083	206
69.0699	294
70.0286	36
70.0412	31
70.0651	30
74.0348	25
82.0651	126
83.024	42
83.0604	19
83.0729	104
84.0444	23
84.0807	133
86.0349	16
95.0605	34
96.0443	314
97.0757	34
100.0504	42
101.0346	84
101.0457	61
110.0599	267
111.0678	608
112.0141	83
114.0424	78
124.0504	22
125.0707	49
126.0662	43
141.0657	405
141.0895	20
154.0611	33
156.0891	129
157.1083	999
169.0718	83
185.103	559

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009313; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
53.0384	33
57.0698	999
59.0239	30
65.0384	67
67.0541	137
68.0494	160
69.0083	302
69.0699	122
70.0286	38
78.0338	57
82.065	152
83.0239	38
83.0604	59
83.0729	99
84.0443	38
84.0806	108
86.0345	32
96.0443	629
101.0345	34
101.0456	84
110.0598	119
111.0677	352
114.0421	69
126.0657	39
141.0657	363
157.1079	145
185.1042	112

NAME: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 185.1033
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
INCHI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
INCHIKEY: InChIKey=AHBXXEZLRFCZSF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12N4O2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA009314; CAS 56507-37-0; PUBCHEM CID; INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N; CHEMSPIDER 38241;
Comment: PrecursorMz=185.1033, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 29
57.0698	19
67.0542	12
68.0493	3
69.0698	83
70.0285	2
70.0651	7
82.065	3
83.0239	7
84.0807	20
85.0885	5
95.0603	4
96.0442	5
97.076	9
99.0915	6
100.0505	6
101.0345	363
110.0599	34
111.0678	15
112.014	19
125.0708	96
127.0864	8
140.0817	3
141.0657	303
142.0735	6
143.0813	7
156.0892	142
157.1083	999
168.0766	3
169.0718	144

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009401; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
136.0392	186
168.0655	999

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009402; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
136.0394	851
168.0655	999

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009403; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
108.0442	31
136.0392	999
168.0653	378

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009404; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
93.0334	17
108.0443	125
136.0393	999
168.0652	37

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009405; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
65.0386	25
80.0495	68
81.0332	32
93.0333	86
108.0443	306
111.044	23
121.0394	83
136.0392	999

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009406; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
65.0386	309
80.0495	173
81.0334	152
93.0335	382
108.0443	805
111.0441	142
121.0396	354
136.0392	999

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009407; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
65.0386	999
80.0495	435
81.0334	220
93.0335	692
108.0444	896
111.0438	228
121.0396	733
136.0393	581

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009408; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
136.0393	949
168.0655	999

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009409; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
108.0443	34
136.0393	999
168.0655	400

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009410; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
93.0336	21
108.0443	101
136.0392	999
168.0655	42

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009411; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
65.0384	36
80.0492	38
93.0334	105
108.0443	317
111.0438	22
121.0395	70
136.0392	999

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009412; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
65.0385	247
80.0494	151
81.0334	54
93.0334	359
108.0443	778
111.044	180
121.0395	369
136.0392	999

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009413; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
65.0386	999
80.0494	377
81.0335	336
93.0335	872
108.0444	982
111.044	312
121.0396	799
136.0393	755

NAME: Phenmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
INCHI: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
INCHIKEY: InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H16N2O4
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA009414; CAS 13684-63-4; PUBCHEM CID; INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N; CHEMSPIDER 23134;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
136.0392	168
168.0655	999

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 35
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009501; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
95.0292	11
101.0387	17
109.0449	6
121.0449	765
123.0242	999
129.0448	28
138.9944	14
141.0102	294
233.0538	4
261.0477	81
274.0428	28
276.0924	10
312.0694	41

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 15
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009502; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
70.0398	4
121.0446	58
123.024	30
129.0449	1
141.0101	12
261.0488	2
330.0805	999

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 30
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009503; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
70.04	81
101.038	2
109.0453	2
113.0152	9
121.0449	999
123.0242	282
129.0448	22
138.9947	13
141.0103	147
231.0382	3
233.0524	3
330.0805	225

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 45
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009504; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
70.04	66
77.0384	2
101.0384	2
113.0154	7
121.0449	999
123.0241	232
129.0447	27
138.9945	15
141.0102	79
231.0362	3

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 60
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009505; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
70.04	80
75.0228	3
77.0387	9
95.0294	5
101.0384	9
113.0153	17
121.0449	999
123.0241	233
123.0355	22
129.0447	105
138.9947	17
141.0101	50

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 75
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009506; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
70.04	101
71.0292	3
75.0231	9
77.0385	30
91.0543	11
95.029	6
101.0386	34
105.0448	4
109.0444	6
113.0153	18
113.04	9
119.0492	9
121.0449	999
123.0241	190
123.0353	108
129.0448	411
138.9944	12
139.0057	8
141.0104	18
183.0603	3
196.0687	5

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 90
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009507; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 24
70.04	154
71.0293	12
75.0229	81
77.0386	88
79.018	3
91.0543	22
95.0292	32
95.0494	5
101.0386	119
105.0336	5
105.0451	13
109.0444	6
113.0153	15
113.0398	21
119.0493	47
121.0449	838
123.0241	142
123.0353	286
129.0448	999
130.0417	6
138.9946	6
139.0058	16
183.0603	7
196.0676	13

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 15
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009508; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
70.0399	4
121.0447	58
123.024	34
138.9951	1
141.0102	11
330.0806	999

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 30
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009509; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
70.04	71
75.0226	1
77.0384	2
109.0449	2
113.0152	7
121.0448	999
123.0241	274
129.0447	20
138.9946	16
141.0102	140
190.0772	5
231.0373	1
261.0476	6
274.0417	1
330.0807	232

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 45
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009510; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
70.04	73
75.0228	1
101.0379	2
109.0449	3
113.0152	11
121.0449	999
123.0241	250
129.0447	25
138.9945	14
141.0102	83
190.0776	1
198.0843	2
231.0368	3

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 60
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009511; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
70.04	75
71.0289	1
75.0229	4
77.0386	9
95.0292	1
101.0383	9
109.0446	3
113.0152	19
121.0449	999
123.0241	228
123.0353	26
129.0447	103
138.9946	17
141.0102	50
196.0686	3
197.0753	2
198.084	2

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 75
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009512; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
70.04	98
71.0293	3
75.0229	13
77.0386	35
91.0543	12
95.0292	9
101.0387	34
105.0448	6
109.0448	6
113.0152	25
113.0397	4
119.0491	14
121.0449	999
123.0241	192
123.0353	102
129.0448	417
130.0418	2
138.9945	15
139.0058	8
141.0101	16
183.0606	2
196.0684	6
197.0766	3

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 90
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009513; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
70.04	157
71.0292	7
75.0229	73
77.0386	79
79.0178	4
91.0542	25
95.0292	26
95.049	3
101.0386	120
105.0335	4
105.0447	12
109.0448	7
113.0152	14
113.0397	21
119.0491	52
121.0448	810
123.0241	135
123.0353	274
129.0447	999
130.0418	4
138.9944	6
139.0057	16
141.0102	5
183.0606	6
196.0683	15
197.0764	2

NAME: Epoxiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
INCHI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
INCHIKEY: InChIKey=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
COLLISIONENERGY: 35
FORMULA: C17H13ClFN3O
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA009514; CAS 133855-98-8; KEGG C11229; PUBCHEM CID; INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N; CHEMSPIDER 97030;
Comment: PrecursorMz=330.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
95.0291	10
101.0386	18
109.0449	3
113.0152	15
119.0493	2
121.0449	751
123.0241	999
129.0447	22
138.9946	11
141.0102	280
190.0775	27
231.0372	2
233.0526	4
261.0475	76
274.0427	28
276.0932	9
312.0695	39

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009601; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
265.9532	7
308.0006	999

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009602; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
265.9539	134
308.0003	999
376.0397	89

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009603; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
70.0287	416
70.0652	106
201.9833	39
222.9478	66
265.9533	378
308.0003	999

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009604; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
56.0493	81
70.0287	906
70.0651	999
174.9703	81
194.9161	176
201.9829	93
222.9479	284
265.9526	126
307.9996	178

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009605; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
56.0495	100
70.0288	999
70.0652	823
166.9212	102
194.9163	345
206.9278	221

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009606; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
56.0497	85
70.0287	999
70.0651	491
132.9602	107
158.9762	135
161.9632	255
166.9215	324
194.9165	240
206.9275	254

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009607; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
56.0494	106
70.0287	947
70.0653	413
132.9605	428
142.9444	233
158.9757	116
161.9634	338
166.9215	999
206.927	262

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009608; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
70.0287	20
85.0886	2
201.982	4
244.0291	5
265.9534	130
280.0052	19
308.0005	999
376.0376	67

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009609; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
56.0494	29
70.0287	346
70.0651	132
174.9712	22
194.9165	23
201.9821	62
222.9478	83
244.0289	66
265.9535	328
280.0054	139
308.0003	999

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009610; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
56.0494	71
70.0287	934
70.0651	999
85.0886	43
98.0601	42
173.9872	34
174.9711	90
194.9165	218
196.9321	67
201.9819	122
222.9478	362
244.0285	40
265.9532	78
308.0005	138

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009611; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
56.0494	92
70.0287	999
70.0651	745
85.0883	30
98.0599	22
158.9763	86
161.9635	103
166.9215	81
173.9877	37
174.9709	59
179.9294	45
194.9164	348
196.9321	232
206.9278	106
222.9478	107

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009612; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
56.0494	86
70.0287	999
70.0651	509
132.9606	128
158.9763	87
161.9633	251
166.9216	371
194.9165	235
196.9323	103
206.928	92

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009613; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
56.0494	109
70.0287	749
70.0651	379
132.9606	441
142.9448	94
158.9761	147
161.9633	384
166.9216	999
179.9294	159
194.9164	134
206.9275	115

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank EA009614; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
265.9533	10
308.0004	999

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009701; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
91.0541	4
105.0701	3
109.0441	5
125.0216	1
141.0695	1
151.0375	8
152.0626	2
165.0699	75
166.0486	1
166.0777	15
169.048	376
171.0439	5
179.0853	2
181.1016	1
185.076	2
199.0376	3
219.0432	5
220.0698	21
227.0689	4
247.075	999
265.0852	7

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009702; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
316.1074	999

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009703; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 19
79.0008	4
91.0543	15
105.0699	32
109.0451	2
141.0166	4
149.0419	3
151.0375	12
165.0699	68
166.0778	19
169.0479	412
171.0441	4
183.0638	4
185.0763	7
199.0367	2
219.0442	7
220.0701	12
227.069	3
247.0747	251
316.1073	999

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009704; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 46
61.0103	9
64.9856	4
77.0385	92
79.0009	65
79.0546	9
80.9967	24
91.0541	29
95.0488	8
99.007	16
103.054	9
105.0447	26
105.0697	72
109.0449	9
115.0537	7
125.0223	10
128.0617	7
141.0166	47
141.0698	42
151.0373	82
152.0619	46
153.0698	47
155.0851	8
157.0276	29
165.0699	999
166.0776	250
167.0327	10
169.0478	514
171.0435	86
178.0778	14
179.0856	31
181.0763	12
181.1019	12
183.0606	39
185.0761	175
193.0756	17
199.0368	16
217.048	30
219.0433	103
220.0696	10
227.0686	55
231.0436	10
232.0515	22
237.054	20
245.0786	33
247.0745	279
265.0852	17

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009705; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 51
53.0385	11
61.0104	9
64.9854	11
77.0386	220
79.001	59
79.0542	20
80.9969	17
91.0542	41
95.0492	23
99.0075	14
103.0542	25
105.0446	43
105.0699	87
109.0449	35
115.0541	15
125.0218	29
128.062	9
141.0166	63
141.07	36
143.0327	5
149.0219	6
151.0374	63
152.0621	61
153.0699	67
155.0601	5
155.0858	6
157.028	59
159.0601	7
164.0625	9
165.07	999
166.0777	95
167.0321	16
169.0478	135
170.0523	7
171.0436	61
175.0205	5
178.0777	29
179.0853	29
181.0758	9
183.0604	68
184.0685	7
185.0761	197
193.0756	6
199.0381	25
217.0479	29
219.0436	165
227.0685	35
232.0512	14
235.0392	16
237.054	27
245.0788	18

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009706; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 55
53.0385	13
61.0104	18
63.0061	6
64.9852	18
65.0385	5
77.0385	271
79.0008	37
79.0542	53
80.9967	11
91.0541	126
95.0491	26
99.007	9
103.0542	49
105.0446	69
105.0698	114
109.0446	139
115.0541	44
123.0057	15
125.0214	43
128.0617	12
129.0698	8
139.0544	17
141.0166	68
141.0698	21
143.0123	5
143.0322	6
149.0213	13
149.0417	6
151.0373	45
151.0536	17
152.0618	126
153.0697	69
155.06	12
157.028	57
159.0604	15
164.0618	45
165.0698	999
166.0775	24
170.0524	34
171.0434	19
178.0774	48
179.0599	7
179.0857	18
181.0759	8
183.0602	137
184.068	27
185.0759	125
199.0377	23
203.0661	6
217.0272	11
217.0475	29
219.0431	179
227.0688	9
235.038	37
237.0541	24

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009707; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 51
53.0385	9
61.0104	16
64.9853	22
65.0386	30
77.0386	277
79.001	41
79.0543	65
80.997	8
83.0292	10
91.0543	258
95.0493	26
99.007	9
103.0542	59
105.0447	80
105.0699	75
109.0448	312
115.0543	74
123.006	67
125.0217	37
128.062	15
139.0543	53
141.0167	43
141.0698	14
149.0217	24
151.038	17
151.0543	58
152.0621	252
153.0698	46
155.0603	24
157.0278	33
159.0609	32
164.0621	96
165.07	999
167.0324	59
168.0569	31
169.048	31
169.0647	12
170.0526	78
171.044	6
175.0201	7
178.0779	49
179.0601	24
179.0851	11
183.0605	264
184.0683	36
185.0229	10
185.076	52
217.0278	14
217.0474	24
219.0434	78
235.0386	59

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009708; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
169.0477	1
187.0579	1
247.0761	1
316.1072	999

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009709; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 24
77.0386	1
79.0008	4
91.0541	16
105.0698	31
109.0441	2
141.0695	3
149.0414	5
151.0372	13
153.07	4
165.0697	57
166.0776	18
169.0479	412
171.0436	5
181.1016	2
183.0639	5
185.0759	8
201.0738	4
219.0436	8
220.0699	12
227.0686	3
245.0786	3
247.0746	259
265.0852	17
316.1074	999

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009710; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 51
61.0103	3
77.0385	103
79.001	62
79.0543	5
80.9966	29
91.0542	33
95.049	7
99.0071	19
103.054	9
105.0447	23
105.0698	67
109.0444	8
125.0217	7
128.062	6
131.0603	6
141.0165	34
141.0698	33
149.0417	8
151.0373	78
152.062	45
153.0698	46
155.0855	6
157.0278	26
165.0699	999
166.0776	232
167.0324	4
169.0478	534
171.0435	89
178.0775	15
179.0854	34
181.0759	13
181.1014	9
183.0601	37
185.0759	191
193.0759	15
199.0374	13
201.0736	5
217.0283	3
217.0475	23
219.0433	117
220.0696	8
227.0685	44
232.0513	20
235.0385	9
237.0537	21
245.0593	8
245.0788	27
247.0746	305
249.0538	7
265.0854	18
316.1074	71

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009711; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 66
53.0385	10
61.0103	12
63.006	3
64.9853	11
77.0386	213
79.0009	55
79.0542	26
80.9966	18
91.0542	42
95.049	19
99.0072	10
103.0542	24
105.0446	56
105.0698	81
109.0447	38
115.0542	12
123.0056	3
125.0217	28
128.0622	11
129.0697	3
131.0604	3
139.054	4
141.0165	65
141.0697	34
143.012	4
149.0214	8
149.042	6
151.0373	75
152.062	59
153.0698	81
155.0602	6
155.0856	8
157.0279	65
159.0268	4
159.0605	10
164.062	8
165.0699	999
166.0776	92
167.0322	16
168.0568	5
169.0478	125
170.0518	6
171.0435	72
175.022	4
175.0389	4
178.0777	25
179.0855	26
181.076	11
183.0603	65
184.0685	10
185.076	187
193.0763	4
199.0378	19
203.0667	3
217.0271	5
217.0478	36
219.0434	166
227.0687	31
231.0428	8
232.051	8
235.0386	10
237.054	25
245.0587	4
245.0791	13
247.0749	18
249.054	6

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009712; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 68
53.0384	12
61.0103	15
63.0059	5
64.9853	23
65.0385	5
77.0385	262
79.0009	35
79.0542	46
80.9967	11
91.0542	130
95.049	34
99.0072	9
103.0542	41
105.0447	62
105.0698	107
109.0447	130
115.0541	42
123.006	17
125.0216	48
127.0545	4
128.0621	13
129.0696	4
139.054	16
141.0165	75
141.0696	23
143.0324	6
149.0217	14
149.0414	5
151.0374	39
151.054	16
152.062	135
153.0697	74
155.0603	13
155.0854	5
157.0279	53
159.0604	14
164.062	40
165.0698	999
166.0776	29
167.0321	42
168.0568	16
169.0478	72
170.0525	41
171.0434	21
175.0221	10
178.0775	46
179.0599	5
179.0853	25
181.0757	6
183.0603	135
184.0681	27
185.0759	126
187.0583	39
196.0518	5
199.0377	22
217.0282	9
217.0478	31
219.0434	150
227.0681	8
231.0437	8
232.0516	4
235.0381	33
237.0539	21
245.0587	4
245.0791	7
247.0688	4
247.0802	6
249.0538	6

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009713; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 63
53.0384	9
61.0103	13
63.006	5
64.9853	17
65.0385	24
77.0386	274
79.001	38
79.0542	58
80.9966	11
83.0291	4
91.0542	245
95.0491	25
99.0072	7
103.0541	60
105.0447	69
105.0698	68
109.0447	296
115.0542	76
123.006	57
125.0216	31
127.0542	8
128.0619	15
139.0542	44
141.0166	28
141.0697	14
143.0117	3
143.0322	4
149.0216	18
151.0373	15
151.0542	44
152.062	256
153.0698	38
155.0603	28
157.0278	30
159.0268	7
159.0603	22
164.0619	81
165.0698	999
166.0779	4
167.0321	46
168.0568	23
169.0477	24
169.0647	10
170.0525	71
175.0221	10
175.0385	5
178.0776	49
179.0602	20
179.0854	9
183.0603	231
184.0682	29
185.0227	11
185.076	38
196.0517	8
199.0373	11
217.0277	13
217.0477	19
219.0434	60
231.0429	5
235.0382	44
237.0537	8
247.0698	3
247.0812	5

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H15F2N3Si
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA009714; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 22
91.0542	2
105.0698	2
141.0697	1
151.0373	9
152.062	2
153.0699	1
165.0698	87
166.0482	1
166.0776	15
169.0479	377
171.0435	3
179.0856	1
181.1006	1
185.0761	3
199.037	2
201.0738	4
217.0477	1
219.0434	6
220.0698	21
227.0684	4
247.0748	999
265.085	7

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010401; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
148.1119	26
194.073	6
210.0681	9
224.0838	999

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010402; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
90.0108	4
131.086	6
148.1121	126
194.0726	7
206.0737	13
224.0838	999
270.1255	824

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010403; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
59.0491	32
90.0106	18
131.0857	36
148.112	646
149.0958	16
194.0728	37
206.073	25
210.0682	36
224.0835	999
270.1262	28

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010404; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
59.0491	48
90.0106	58
131.0855	44
132.081	16
133.0885	43
146.0968	12
147.1037	21
148.1121	999
149.0959	79
188.1065	10
194.073	14
206.0727	30
224.0836	254

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010405; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
59.0492	66
90.0104	56
131.0859	44
133.0885	316
148.112	999
149.0962	94

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010406; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
59.0491	72
90.0105	44
132.0807	144
133.0885	999
148.112	636
149.0964	60

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010407; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
91.0542	41
132.0806	239
133.0886	999
148.112	180

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010408; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
59.0489	6
90.0103	5
131.0855	7
148.112	118
194.0724	9
206.073	9
210.0682	14
224.0836	999
270.1254	795

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010409; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
59.0491	23
90.0105	15
131.0854	30
146.0963	7
148.1121	600
158.0967	6
194.0732	18
206.0729	20
210.0679	33
224.0836	999
270.1255	30

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010410; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
59.0491	65
90.0105	79
131.0855	52
132.0808	13
133.0888	33
146.0966	23
147.1037	16
148.112	999
149.096	81
158.0958	20
188.1064	13
194.0731	18
206.0726	34
224.0837	253

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010411; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
59.0491	46
90.0105	37
131.0856	38
132.0805	45
133.0885	311
147.1035	31
148.112	999
149.0961	65
158.0965	22
224.083	19

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010412; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
59.049	58
90.0104	65
91.0541	44
132.081	84
133.0885	999
148.112	679
149.0958	34

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010413; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
59.0489	19
90.0103	32
91.0542	55
132.0808	230
133.0885	999
148.112	143

NAME: Acetochlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
INCHI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA010414; CAS 34256-82-1; CHEBI 2394; KEGG C10925; PUBCHEM CID; INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N; CHEMSPIDER 1911;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
133.0882	1
148.112	22
194.0729	7
210.068	8
224.0837	999

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010701; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
163.1229	999
253.1697	158

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010702; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
163.1228	999
253.1695	115
294.1963	565

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010703; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
163.123	999
253.1701	72

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010704; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
122.0965	54
132.0806	31
163.1229	999
253.1695	57

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010705; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
105.07	29
107.0726	36
117.0568	36
122.0964	464
132.0806	213
163.1228	999

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010706; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
105.0697	265
107.0729	507
117.0572	302
122.0964	999
132.0807	552
163.1228	579

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010707; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
79.0543	79
105.0698	456
107.0728	999
117.0572	422
122.0964	552
132.0807	286

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010708; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
163.1229	999
253.1698	128
294.1963	539

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010709; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
163.123	999
253.1696	65

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010710; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
122.0964	64
132.0807	31
163.1229	999
253.1698	45

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010711; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
107.0729	72
117.0572	32
122.0964	434
132.0806	242
163.1229	999
253.1698	22

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010712; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
105.0698	259
107.0729	440
117.0572	260
122.0963	999
132.0806	413
163.1228	531

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010713; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
79.0541	117
105.0698	692
107.0729	999
117.0572	471
122.0964	472
132.0807	258
163.1231	78

NAME: Amitraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 294.1965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
INCHI: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIKEY: InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H23N3
RETENTIONTIME: 15.4
IONMODE: Positive
Links: MassBank EA010714; CAS 33089-61-1; CHEBI 2665; KEGG C10995; PUBCHEM CID; INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N; CHEMSPIDER 33405;
Comment: PrecursorMz=294.1965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
163.123	999
253.1697	176

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 35
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011201; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
58.0288	1
83.0243	1
111.0189	13
128.0455	999

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 15
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011202; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
53.0134	1
58.0288	18
71.0238	1
83.0239	9
110.035	4
111.0189	151
128.0454	999
129.0294	1

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 30
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011203; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
53.0134	3
57.0448	1
58.0288	19
71.024	2
83.0241	63
85.0396	1
110.035	6
111.019	190
128.0454	999
129.0295	3

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 45
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011204; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
53.0134	39
58.0288	32
71.0239	5
83.0241	551
85.0396	2
110.035	19
111.0189	585
128.0454	999
129.0295	23

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 60
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011205; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
53.0134	129
58.0287	21
71.024	3
83.024	999
85.0397	8
110.0349	20
111.0189	770
113.022	1
128.0455	363
129.0295	47

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 75
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011206; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
53.0134	204
58.0288	15
83.0241	999
85.0396	9
110.035	12
111.019	468
128.0455	63
129.0295	31

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 90
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011207; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
53.0134	281
58.0288	13
83.0241	999
85.0397	17
111.0189	244
129.0295	14

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 15
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011208; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
53.0136	1
58.0287	17
71.024	1
83.0241	10
110.0348	5
111.0189	158
128.0453	999
129.0292	2

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 30
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011209; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
53.0134	3
58.0287	21
71.024	1
83.024	66
85.0396	1
110.0348	6
111.0189	194
128.0454	999
129.0294	4

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 45
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011210; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
53.0134	42
58.0287	29
71.024	3
83.024	549
85.0397	2
110.0348	18
111.0189	594
128.0454	999
129.0294	28

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 60
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011211; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
53.0134	125
58.0287	18
71.024	5
83.024	999
85.0396	8
110.0348	18
111.0189	733
128.0454	355
129.0294	37

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 75
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011212; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
53.0134	212
58.0287	13
81.0698	3
83.024	999
85.0396	10
91.054	4
110.0349	14
111.0189	448
128.0454	63
129.0294	29

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 90
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011213; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
53.0134	273
58.0286	12
83.024	999
85.0397	14
91.0544	6
93.0695	8
111.0188	222
129.0296	16

NAME: Cymoxanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0826
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
INCHI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIKEY: InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N
COLLISIONENERGY: 35
FORMULA: C7H10N4O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA011214; CAS 57966-95-7; PUBCHEM CID; INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N; CHEMSPIDER 38865;
Comment: PrecursorMz=199.0826, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
58.0287	2
111.019	13
128.0454	999
167.0675	5

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011601; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
233.0525	5
246.0359	26
266.0421	999
355.0678	17
375.0746	177

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011602; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
395.0812	999

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011603; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
233.0515	22
246.0366	27
266.042	999
375.0753	56
395.0807	394

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011604; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
219.0474	13
233.0525	56
238.0471	30
246.0357	72
266.042	999
284.053	36

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011605; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
169.0519	35
183.0409	124
190.0456	59
210.0529	47
218.0409	108
219.0473	34
238.0469	291
246.0355	349
266.0419	999
284.0523	42

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011606; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
96.0442	88
142.989	92
145.0262	125
169.0522	499
183.0417	806
190.0462	610
210.053	263
218.041	992
219.0487	100
238.0471	999
246.0354	754
266.0423	568

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011607; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
96.0442	212
140.0491	174
141.0573	407
145.0259	533
158.04	318
169.0523	823
183.0419	616
190.046	783
218.0406	999
238.0477	417
266.0421	119

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011608; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
219.0477	16
395.0807	999

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011609; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
233.0516	25
246.0356	30
266.042	999
284.0517	18
375.0741	56
395.0808	411

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011610; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
142.9894	13
219.047	14
233.0518	40
246.0358	81
266.0421	999

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011611; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
169.0522	45
183.0416	102
190.0459	67
210.0525	41
218.0411	96
233.0519	134
238.0473	380
246.0358	326
266.0419	999
284.052	97

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011612; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
141.0573	166
145.0257	176
169.0522	515
183.0416	779
190.046	742
210.0525	264
218.0411	973
238.0473	999
246.0359	908
266.0421	920
284.0527	164

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011613; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
96.0444	182
140.0495	186
141.0573	435
145.0259	627
158.0401	179
169.0522	808
183.0417	871
190.0462	755
210.0525	176
218.0411	999
238.0475	258
246.0366	314
266.0436	231

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H11F5N2O2
RETENTIONTIME: 14.4
IONMODE: Positive
Links: MassBank EA011614; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
142.9882	6
233.0523	8
246.0358	15
266.0422	999
355.0673	9
375.0745	135

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011701; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
121.0649	110
149.0962	19
161.0595	2
162.0674	1
163.0755	63
191.1069	2
241.0531	149
259.0638	999
269.0853	1

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011702; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 13
93.0701	4
121.0649	408
149.0961	40
161.0598	21
162.0676	4
163.0755	95
179.0701	5
180.0775	3
191.1074	2
241.053	150
259.0636	999
277.0727	1
287.0948	581

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011703; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 23
71.0493	3
77.0384	3
81.0006	3
91.0542	6
93.07	19
103.0546	6
121.065	999
133.065	17
135.0808	3
137.06	28
145.0651	11
147.0443	3
149.0963	49
161.0599	263
162.0677	50
163.0756	56
179.0704	86
180.0787	12
189.0908	4
213.0581	8
241.0532	188
259.0637	294
287.0942	6

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011704; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
71.049	7
77.0384	5
81.0006	6
91.0545	12
93.0699	26
103.0541	10
105.0699	22
109.0644	4
115.0541	8
117.0698	7
121.0649	999
133.0648	116
134.0726	13
135.0808	14
137.0597	152
145.0648	30
147.0445	8
149.0962	44
161.0598	627
162.0676	165
163.0755	64
173.071	74
179.0703	116
180.0777	9
190.0981	4
213.0583	13
241.053	38
259.0628	9

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011705; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
53.0384	5
77.0384	16
79.0543	15
81.0006	12
81.07	18
91.0542	72
93.07	83
95.0494	10
103.0542	64
105.0699	221
107.0493	28
107.0852	4
109.0284	19
109.0647	25
115.0542	79
117.0699	43
119.0493	15
121.0648	999
123.044	11
133.0648	388
134.0726	108
135.0805	52
137.0597	274
143.049	25
145.0648	77
147.0442	20
149.0962	27
155.0606	7
161.0597	568
162.0675	227
163.0753	67
173.0709	141
179.0703	40
185.0268	11
213.057	5

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011706; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 42
53.0385	8
55.018	9
65.0388	8
68.9971	8
77.0386	90
78.0467	7
79.0543	148
81.0006	33
81.0334	7
81.0699	68
91.0543	395
93.07	208
95.0492	34
103.0544	397
105.07	784
106.0778	41
107.0493	115
107.0851	8
109.0285	59
109.0649	87
115.0544	309
116.062	26
117.07	103
119.0493	68
121.0649	999
123.0443	45
133.065	624
134.0728	279
135.0805	79
137.0598	272
138.068	8
143.0494	56
144.0569	28
145.0649	79
147.0441	56
149.0963	11
155.0605	31
161.0599	292
162.0677	156
163.0753	38
173.0711	113
185.0272	12

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011707; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
53.0385	27
55.0177	22
62.9898	11
65.0383	29
68.997	11
71.0493	11
77.0386	359
78.0464	14
79.0543	438
81.0004	29
81.0335	25
81.0699	106
91.0543	847
93.0699	190
94.0413	19
95.0493	81
103.0543	874
105.0445	99
105.0699	999
106.0777	86
107.0492	204
109.0285	47
109.0649	131
115.0543	558
116.0623	51
117.0699	94
119.0492	130
121.0648	456
123.0443	64
127.054	17
133.0649	416
134.0727	246
135.0804	60
137.0596	108
143.0497	27
144.0572	29
145.0649	52
147.0441	71
155.0599	35
161.0596	105
162.0678	40
173.071	26

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011708; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 14
93.0699	3
121.0649	389
137.0593	1
149.0961	31
161.0597	15
162.0677	2
163.0754	94
179.0704	4
180.0781	4
191.1066	3
241.0529	142
259.0636	999
269.0835	2
287.0947	544

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011709; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 26
71.0492	3
77.0385	2
81.0005	3
91.0543	4
93.0699	22
103.0544	5
121.0649	999
133.0648	14
135.0804	5
137.0598	29
145.0648	10
147.0444	3
149.0962	49
161.0599	267
162.0676	46
163.0755	61
165.091	2
173.071	10
179.0704	87
180.0782	16
189.0908	2
190.0985	1
213.058	8
241.053	190
259.0636	307
287.0943	7

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011710; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
71.0491	4
77.0383	4
81.0005	10
91.0542	13
93.0699	25
95.0488	3
103.0543	6
105.0699	20
107.0491	5
109.0283	5
109.0649	7
115.0543	9
117.0698	5
121.0649	999
123.0439	3
133.0648	108
134.0726	16
135.0805	17
137.0597	162
138.0682	3
143.0491	2
145.0649	31
147.0443	8
149.0961	41
161.0598	618
162.0676	168
163.0754	72
165.0906	2
173.071	85
179.0703	117
180.0782	9
185.0266	3
189.0911	3
213.058	17
241.0528	35
259.0639	16

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011711; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 41
55.0178	7
62.9898	3
71.0491	7
77.0385	17
79.0542	15
81.0005	13
81.0699	16
91.0542	69
93.0699	91
95.0492	8
103.0542	63
105.0699	204
106.0777	4
107.0491	30
109.0284	19
109.0648	23
115.0542	64
116.0626	6
117.0699	40
119.0492	14
121.0649	999
123.0441	22
133.0649	359
134.0726	108
135.0805	48
137.0597	264
138.0677	9
143.0492	17
144.057	2
145.0649	68
147.0442	18
149.096	21
155.0606	6
160.0516	3
161.0598	541
162.0676	216
163.0754	77
173.071	137
179.0702	34
185.026	5
213.0578	6

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011712; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 42
55.0178	13
65.0386	6
68.9972	5
71.0491	15
77.0386	81
79.0543	150
81.0006	15
81.0336	6
81.0699	63
91.0543	386
93.0699	226
95.0491	44
103.0542	401
105.0699	800
106.0777	45
107.0491	110
109.0285	43
109.0648	99
115.0542	321
116.0622	23
117.0699	96
119.0491	63
121.0649	999
123.0441	38
127.0546	6
133.0648	586
134.0726	319
135.0804	89
137.0597	278
138.0672	8
143.0492	55
144.0568	18
145.0648	84
147.044	70
149.0965	13
155.0605	27
160.0522	7
161.0598	315
162.0675	158
163.0754	42
173.071	113
185.0268	7

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011713; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
53.0385	21
55.0178	16
62.9899	16
65.0385	20
71.0491	6
77.0386	324
78.0464	11
79.0543	435
81.0005	13
81.0335	21
81.0699	105
91.0543	833
93.0699	181
94.0414	15
95.0491	74
103.0543	870
105.0447	93
105.0699	999
106.0777	77
107.0491	181
109.0284	40
109.0648	127
115.0543	523
116.0621	42
117.0699	94
119.0491	102
121.0648	457
123.044	66
127.0542	18
133.0648	385
134.0726	225
135.0804	48
137.0597	117
143.0491	39
144.057	24
145.0649	46
147.044	67
155.0605	29
161.0597	68
162.0675	43
173.0709	28
185.0267	6

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H18O5S1
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA011714; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
121.0649	107
149.0961	19
161.0596	1
163.0754	59
180.0779	1
191.1067	2
241.053	146
259.0636	999
269.0844	1
277.0742	1

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011801; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
105.0703	2
133.0648	6
149.0599	25
159.0443	18
160.0522	5
161.0599	41
177.0549	999
178.0626	142
179.0704	11
201.0217	4
229.053	173
239.0372	42

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011802; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
177.055	30
178.0617	5
229.0518	5
257.0482	999

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011803; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
133.0649	5
135.0439	8
149.0598	20
150.0675	17
160.0526	7
161.0596	44
177.0546	704
178.0624	92
179.0707	5
201.0216	29
229.0527	206
239.0375	29
257.0478	999

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011804; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
91.0542	9
105.0701	35
121.0649	43
123.0443	25
133.0645	36
135.0436	27
149.0598	168
150.0674	125
160.0519	83
161.0597	131
163.0387	19
177.0547	999
178.0625	203
179.0704	29
201.0216	280
229.0528	228
239.0368	62
257.0479	115

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011805; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 28
77.0385	35
79.0543	39
91.0542	43
93.0698	81
94.0412	46
103.0543	116
105.0698	176
107.0491	78
108.0566	21
115.0539	34
121.0647	277
122.0726	85
123.044	257
131.0494	54
132.057	91
133.0648	84
135.0438	118
149.0597	576
150.0675	292
159.0443	65
160.0518	329
161.0597	178
163.039	145
177.0547	999
178.0623	180
179.0705	45
201.0216	482
229.0531	60

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011806; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
77.0387	288
78.9851	80
79.0542	610
91.0542	365
93.0699	361
94.0413	413
103.0542	722
105.045	117
105.0699	487
107.0491	431
115.0542	235
121.0648	764
122.0726	567
123.044	907
131.049	322
132.0569	488
133.0649	169
135.044	482
149.0598	999
150.0671	378
160.0518	550
161.0596	154
163.0389	436
177.0544	608
201.0217	349

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011807; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
66.0463	121
67.0543	93
77.0386	868
79.0543	922
91.0542	592
93.0699	457
94.0412	606
95.049	248
103.0543	999
104.0615	101
105.0448	168
105.0699	306
107.049	718
108.0572	81
115.0542	230
121.0647	563
122.0727	520
123.0441	754
131.049	519
132.0567	504
133.0648	144
135.044	371
149.0596	494
150.0674	153
160.0519	249
163.0389	341
177.0549	151

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011808; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
177.0544	23
229.052	6
257.0479	999

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011809; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
149.0596	26
150.0671	14
161.0597	40
177.0546	576
178.0624	82
201.0211	28
229.0528	197
239.0368	34
257.0476	999

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011810; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
105.0699	35
121.0648	42
123.0441	32
133.0645	31
135.0444	16
149.0597	197
150.0674	105
159.0443	18
160.0518	93
161.0596	138
177.0545	999
178.0624	234
179.0701	30
201.0215	297
229.0529	217
239.0371	65
257.0477	100

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011811; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
79.0543	86
91.0545	60
93.0699	66
94.0414	59
103.0541	102
105.0698	207
107.0493	39
121.0648	251
122.0726	138
123.0441	250
132.0569	107
133.0647	75
135.0436	59
149.0596	707
150.0674	320
159.0443	60
160.0519	409
161.0595	174
163.0388	120
177.0544	999
178.0622	176
201.0215	597
229.0523	46

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011812; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
77.0386	300
78.985	158
79.0543	387
91.0543	393
93.0698	381
94.0413	303
103.0542	591
105.07	541
107.0491	425
121.0648	637
122.0726	529
123.0441	839
131.0491	258
132.057	349
135.0443	315
149.0596	999
150.0675	321
160.0517	616
161.0597	322
163.0392	503
177.0548	542
201.0217	280

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011813; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
66.0464	149
67.0542	151
77.0386	812
79.0542	928
91.0542	616
93.0699	388
94.0413	505
95.049	111
103.0542	999
104.0621	115
105.0447	220
105.0699	338
107.0491	784
121.0648	618
122.0726	547
123.044	833
131.0491	321
132.0569	629
135.044	361
149.0597	289
160.0521	218
163.0389	328

NAME: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 257.0478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
INCHI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
INCHIKEY: InChIKey=CXWYCAYNZXSHTF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H12O5S
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA011814; PUBCHEM CID; INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N; CHEMSPIDER 513569;
Comment: PrecursorMz=257.0478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
149.0598	12
159.0439	13
161.0596	30
177.0546	999
178.0623	121
229.0527	143
239.0371	26
257.0491	7

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012001; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
72.0808	29
100.0757	2
100.1121	10
114.0913	3
128.107	94
129.1148	52
171.0806	130
199.0756	999

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012002; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
58.0649	2
72.0808	18
74.0964	59
100.0756	2
100.112	4
114.0913	10
128.107	21
129.1147	26
171.0805	23
199.0755	96
272.1646	999

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012003; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
57.0335	9
58.0651	183
72.0808	362
74.0965	369
86.06	5
100.0757	125
100.1122	69
101.0835	38
114.0914	443
128.107	176
129.1149	999
171.0805	855
199.0753	812
272.1638	437

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012004; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
57.0335	12
58.0651	446
72.0444	30
72.0808	315
73.0886	4
74.0965	150
86.0601	17
100.0757	133
100.1122	94
101.0836	78
114.0914	293
128.107	120
129.1149	671
143.0853	38
144.0568	11
153.0696	13
171.0806	999
199.0754	110

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012005; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
57.0334	30
58.0651	834
72.0444	97
72.0808	474
74.0965	162
86.0601	39
100.0757	176
100.1121	189
101.0835	156
114.0914	149
128.0621	85
128.107	107
129.07	25
129.1149	288
143.0855	277
144.0571	34
145.0648	14
153.0699	108
155.0602	38
171.0805	999
181.0759	36

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012006; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
57.0334	67
58.0651	999
72.0443	142
72.0808	770
74.0964	193
86.06	51
100.0756	222
100.112	333
101.0834	117
114.0913	78
115.0542	52
116.0619	10
128.062	452
128.1068	52
129.07	53
129.1147	65
141.0703	34
143.0486	33
143.0855	434
144.0571	62
145.0642	27
152.0619	78
153.07	301
155.0605	150
171.0804	529
181.0761	86

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012007; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
55.0177	35
57.0334	92
58.0651	999
72.0443	131
72.0807	742
74.0964	181
86.0601	27
100.0757	115
100.1121	316
101.0836	70
114.0913	60
115.0541	147
116.0621	54
127.0542	22
128.062	937
129.0694	54
141.0699	43
142.0778	24
143.0854	244
144.0568	77
145.0653	18
151.054	34
152.0619	355
153.0697	337
155.0603	392
171.0803	165
181.0759	63

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012008; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
58.0651	3
72.0807	22
74.0964	59
100.0754	2
100.1119	4
114.0914	6
128.1069	19
129.1147	29
171.0803	23
199.0753	96
272.1645	999

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012009; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
57.0334	6
58.0651	167
72.0808	364
73.0886	3
74.0965	392
86.06	6
100.0757	110
100.1121	71
101.0835	37
114.0914	444
128.107	164
129.1148	999
143.086	5
153.0702	4
171.0805	887
199.0755	805
272.165	510

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012010; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
57.0334	13
58.0651	442
72.0444	29
72.0808	317
74.0964	144
86.06	16
100.0757	111
100.112	89
101.0834	83
114.0913	313
128.1069	118
129.1148	700
143.0854	44
144.057	7
153.0699	16
171.0805	999
199.0753	93

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012011; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
57.0334	25
58.0651	765
72.0444	82
72.0808	463
74.0964	162
86.0601	33
100.0757	168
100.1121	175
101.0835	149
114.0914	133
115.0545	5
128.0621	73
128.107	95
129.0698	21
129.1148	287
143.0855	279
144.057	30
145.0649	10
152.0616	6
153.0699	122
155.0605	32
171.0805	999
181.0759	28

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012012; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
55.0178	15
57.0334	67
58.0651	999
72.0444	123
72.0808	704
74.0964	195
86.06	48
100.0757	208
100.1121	292
101.0835	148
103.0541	10
114.0913	86
115.0542	41
116.062	11
117.0698	10
128.062	429
128.107	68
129.0699	59
129.1148	84
141.0701	12
143.0855	435
144.0569	54
145.0648	20
152.062	93
153.0699	293
155.0604	155
169.0647	11
170.0721	12
171.0804	568
181.0758	75

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012013; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 33
55.0178	21
57.0335	74
58.0651	999
72.0444	99
72.0808	755
74.0965	138
86.0601	38
100.0757	124
100.1121	296
101.0835	48
103.0543	11
114.0913	68
115.0542	105
116.062	33
117.0699	10
127.0541	33
128.0621	907
129.0698	31
129.1154	12
141.0699	31
142.0778	12
143.0491	14
143.0855	224
144.057	68
145.0648	39
151.0543	19
152.0621	353
153.0699	268
155.0604	334
169.0652	13
170.0728	17
171.0805	109
181.0761	73

NAME: Napropamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
INCHI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
INCHIKEY: InChIKey=WXZVAROIGSFCFJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H21NO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA012014; CAS 15299-99-7; PUBCHEM CID; INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N; CHEMSPIDER 25304;
Comment: PrecursorMz=272.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
72.0808	25
100.1121	10
114.0914	4
128.107	89
129.1148	52
171.0805	128
199.0754	999

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012201; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
144.1014	17
299.0581	25
327.054	16
371.0784	999

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012202; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
56.0494	72
70.0651	48
100.0756	458
144.102	42
299.0575	37
371.0786	177
444.1311	999

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012203; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
56.0494	252
70.0651	144
91.0543	14
99.0439	29
100.0516	67
100.0757	999
118.0861	14
119.0496	8
144.1015	11
191.07	24
192.0772	23
243.0322	12
271.0627	49
283.064	10
299.0578	620
327.0527	190
371.0784	187

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012204; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
56.0494	413
70.0651	371
91.0542	222
99.044	78
100.0518	249
100.0757	999
119.0489	35
120.0574	12
147.0438	23
163.0061	23
181.0159	54
192.0779	76
236.0941	55
243.0315	113
243.0682	157
253.0528	47
255.0319	142
256.0387	16
271.0629	328
285.0423	73
299.0577	479
327.0531	78

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012205; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
56.0494	952
65.0384	20
70.0651	999
91.0542	544
99.044	177
100.0518	420
100.0757	987
119.049	113
120.0568	58
133.0646	55
147.0445	49
163.0058	357
165.0215	31
179.0012	33
181.0161	226
192.0684	82
193.0755	31
207.0918	67
208.0632	46
208.0992	59
215.0367	63
227.0356	37
228.0442	85
229.052	32
236.0938	24
243.0321	172
243.0682	289
253.0528	128
255.0318	905
256.0397	84
271.0631	176
285.0421	335
299.0572	150

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012206; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 34
56.0494	712
65.0387	56
70.0651	999
91.0542	380
99.044	220
100.0519	278
100.0757	342
119.0489	47
126.0109	22
147.0439	36
163.0058	611
164.0012	107
165.0219	28
165.0572	33
179.0007	23
181.0162	186
191.0601	19
192.0682	504
193.0759	52
200.0249	19
207.092	44
208.0627	33
208.0998	37
215.0375	98
218.0837	31
227.0373	83
228.0449	88
229.0518	53
243.0319	37
243.068	69
253.052	37
255.0318	596
257.0472	212
285.0421	124

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012207; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
56.0494	722
65.0385	123
70.065	999
77.0386	78
91.0541	378
99.0439	280
100.018	40
100.0518	179
100.0757	112
119.0489	34
123.9948	24
126.0102	42
163.0056	910
164.0008	451
164.0492	105
165.0219	27
165.0572	169
179.0596	52
180.0689	36
181.0157	172
191.0599	103
192.068	959
194.0846	31
207.0913	84
208.063	52
215.0373	94
226.0294	96
227.0366	81
228.0445	42
229.0533	59
255.0315	201
257.0469	131

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012208; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
56.0494	69
70.0651	45
100.0757	490
118.0867	5
144.1019	42
299.058	41
327.053	5
371.0788	167
444.1312	999

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012209; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
56.0494	194
70.0651	131
91.0542	9
99.044	23
100.0518	52
100.0757	999
118.0863	18
119.0492	6
144.1015	16
191.0704	25
192.0781	15
243.0317	12
243.0684	7
271.063	43
283.0633	10
299.0579	634
327.0527	157
371.0788	162

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012210; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
56.0494	406
70.0651	350
91.0542	206
99.044	85
100.0518	235
100.0757	999
118.0863	10
119.049	41
120.057	10
133.0643	10
147.0441	29
163.0055	33
181.0162	55
191.07	29
192.0779	50
207.0916	16
208.1002	13
235.0866	14
236.0941	61
243.0318	95
243.0682	163
253.0523	28
255.0316	133
256.0396	27
271.0629	300
283.0632	12
285.0424	88
299.0578	497
327.0527	68
353.1069	7

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012211; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
56.0494	899
65.0386	30
70.0651	997
91.0542	571
99.044	196
100.0518	430
100.0757	999
119.0491	105
120.0567	37
133.0647	39
147.044	51
163.0057	374
164.0128	18
165.0218	20
179.0007	34
181.0163	236
191.0702	25
192.068	95
192.0787	33
193.0763	54
207.0914	74
208.0632	39
208.0994	60
215.0372	66
218.0841	46
227.0376	39
228.0445	49
229.0525	33
235.086	34
243.0316	187
243.0682	273
253.0524	103
255.0317	935
256.0394	51
257.0471	128
271.063	208
285.0422	309
299.058	148

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012212; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
56.0494	652
65.0385	64
70.0651	999
91.0542	394
99.044	167
100.0518	257
100.0756	355
119.0493	39
126.0105	21
133.0648	29
147.0438	25
163.0056	621
165.0216	36
165.0574	21
179.001	32
180.0683	22
181.0162	211
189.0204	19
192.0681	436
193.0761	38
202.0288	20
207.0912	64
208.0631	65
215.0367	113
218.0843	24
226.03	27
227.0372	51
228.0445	99
229.0524	39
243.032	42
243.0678	32
253.0512	40
255.0317	601
256.0394	23
257.0471	196
285.0421	107

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012213; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 40
56.0494	636
65.0385	99
70.0651	999
77.0386	41
91.0542	388
99.044	317
100.0182	41
100.0518	171
100.0757	113
119.0491	21
120.0568	24
123.9946	26
126.0104	31
163.0057	880
164.0009	443
164.0132	35
164.0495	87
165.0212	37
165.0572	189
179.0003	23
179.0601	52
180.068	51
181.0162	136
189.0211	21
191.0602	80
192.0681	824
193.0759	65
194.0838	37
200.0261	45
202.0288	24
207.0915	112
208.0632	34
215.0367	58
226.0289	86
227.0367	95
228.0447	53
229.0522	52
243.0678	20
255.0317	162
257.0473	124

NAME: Propaquizafop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.1321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
INCHI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
INCHIKEY: InChIKey=FROBCXTULYFHEJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C22H22ClN3O5
RETENTIONTIME: 15
IONMODE: Positive
Links: MassBank EA012214; CAS 111479-05-1; PUBCHEM CID; INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N; CHEMSPIDER 77697;
Comment: PrecursorMz=444.1321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
144.1017	17
299.0578	19
327.0522	12
353.1056	3
371.0787	999

NAME: Trifluralin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 336.1166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F
INCHI: InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
INCHIKEY: InChIKey=ZSDSQXJSNMTJDA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H16F3N3O4
RETENTIONTIME: 16.5
IONMODE: Positive
Links: MassBank EA012302; CAS 1582-09-8; KEGG C14343; PUBCHEM CID; INCHIKEY ZSDSQXJSNMTJDA-UHFFFAOYSA-N; CHEMSPIDER 5368;
Comment: PrecursorMz=336.1166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
336.117	999

NAME: Trifluralin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 336.1166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F
INCHI: InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
INCHIKEY: InChIKey=ZSDSQXJSNMTJDA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H16F3N3O4
RETENTIONTIME: 16.5
IONMODE: Positive
Links: MassBank EA012308; CAS 1582-09-8; KEGG C14343; PUBCHEM CID; INCHIKEY ZSDSQXJSNMTJDA-UHFFFAOYSA-N; CHEMSPIDER 5368;
Comment: PrecursorMz=336.1166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
336.117	999

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012401; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
141.0771	13
167.0564	999
204.9625	3
356.0134	1

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012402; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
141.0771	61
167.0564	999
204.9622	19
221.9891	2
356.0106	4
388.0381	506

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012403; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
141.0772	164
167.0564	999
189.9629	4
204.9624	177
215.9428	2
221.9888	1
222.9731	1
247.9692	1

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012404; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
69.008	3
78.9848	2
83.024	14
85.0397	1
97.9818	1
100.0508	2
125.9771	14
141.0005	14
141.0772	230
167.0565	999
174.9517	15
189.9628	16
204.9625	381
215.9422	10

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012405; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
69.0084	31
69.9872	3
78.9849	28
83.0241	93
85.0109	9
85.0397	10
86.9901	5
97.9822	19
100.0507	18
107.9899	3
110.9895	3
125.9771	243
126.9851	4
141.0006	118
141.0772	302
143.9876	10
167.0564	999
171.9523	4
174.9519	77
189.9629	31
204.9625	496
215.9423	26
222.9727	8

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012406; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
67.0293	7
69.0083	91
69.9871	36
73.0104	6
78.9848	94
82.9949	13
83.024	214
85.0107	32
85.0398	17
86.9899	30
95.9903	7
97.9821	134
100.0505	35
107.99	8
110.9899	20
111.0012	16
123.9851	14
125.977	999
126.9847	15
141.0006	207
141.0772	207
143.9876	51
151.9806	13
167.0563	541
174.9518	84
189.963	33
204.9624	261
215.9414	23

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012407; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
67.0289	7
68.9793	12
69.0083	113
69.9871	110
70.995	13
78.9848	68
82.9949	14
83.0239	185
85.0105	30
85.0398	12
86.9899	23
95.9902	10
97.9821	319
100.0508	18
107.99	6
110.9899	37
111.0011	16
123.9847	22
125.977	999
126.9849	21
141.0005	76
141.0771	50
143.9877	53
151.9802	5
167.0563	101
174.9516	28
204.9625	36

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012408; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
141.0771	59
167.0563	999
204.9624	19
221.9888	2
247.9681	1
356.0112	3
388.0379	493

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012409; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
141.0771	167
167.0563	999
189.9626	5
204.9624	185
215.9419	1
221.9887	1
222.9733	1
247.9685	2
388.0379	2

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012410; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
69.0083	2
78.9849	1
83.024	13
100.051	2
125.977	11
141.0006	12
141.0772	232
167.0563	999
174.9519	13
189.9627	13
204.9624	380
215.9419	11
222.973	4
325.9762	1

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012411; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
69.0083	21
69.9869	2
73.0103	1
78.9848	27
83.0239	87
85.0107	6
85.0397	7
86.9898	3
97.982	14
100.0505	16
113.0056	3
125.977	228
126.9845	4
141.0005	118
141.0771	293
143.9875	8
151.9799	2
167.0563	999
171.952	3
174.9517	72
189.9627	29
204.9623	488
215.9417	26
222.9728	4

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012412; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 32
67.0292	3
69.0083	76
69.9871	28
70.9948	5
73.0104	3
78.9848	75
82.9951	11
83.024	200
85.0106	21
85.0396	12
86.9899	19
97.9821	139
100.0506	28
107.9902	7
110.9899	17
111.0011	13
113.0053	4
114.9846	5
123.9852	16
125.977	999
126.9847	18
141.0005	211
141.0771	207
143.9875	38
151.9801	11
167.0563	531
171.9517	3
174.9518	84
189.9627	25
204.9623	243
215.9419	20
325.9697	4

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012413; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 29
68.9793	4
69.0083	96
69.9872	100
70.995	10
78.9848	62
82.9949	10
83.024	140
85.0107	30
85.0397	8
86.9899	19
95.9901	8
97.9821	325
100.0505	18
107.9906	4
110.9899	21
111.0011	13
114.9847	3
123.985	18
125.977	999
126.9848	8
141.0005	71
141.0771	48
143.9876	42
151.98	4
167.0563	87
171.9518	4
174.9518	18
189.9627	4
204.9623	35

NAME: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.038
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
INCHI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
INCHIKEY: InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N5O6S2
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA012414; CAS 79277-27-3; KEGG C10957; PUBCHEM CID; INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N; CHEMSPIDER 66325;
Comment: PrecursorMz=388.038, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
141.0772	13
167.0563	999
204.9625	3
221.989	1
356.0115	2

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012501; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
56.0494	16
57.0446	19
84.0556	2
85.0396	19
100.0504	13
141.077	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012502; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
141.0771	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012503; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
56.0494	3
57.0445	3
85.0395	2
100.0505	1
141.077	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012504; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
56.0494	14
57.0446	41
58.0286	2
83.024	2
84.0558	1
85.0395	17
100.0504	20
141.0771	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012505; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
56.0494	37
57.0447	142
58.0286	15
68.0242	8
83.024	8
84.0556	6
85.0396	63
100.0505	85
141.0771	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012506; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
56.0494	83
57.0446	449
58.0286	87
68.0242	54
83.0239	30
84.0556	20
85.0396	142
100.0504	233
141.077	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012507; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
56.0494	190
57.0446	999
58.0286	270
68.0242	196
83.0239	43
84.0554	58
85.0395	230
100.0504	416
141.0771	756

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012508; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
56.0493	1
57.0447	1
141.077	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012509; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
56.0493	3
57.0446	3
85.0396	2
100.0502	1
141.0769	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012510; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
56.0494	15
57.0446	35
58.0286	2
68.024	1
83.0238	2
84.0555	1
85.0395	20
100.0504	22
141.077	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012511; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
56.0494	39
57.0447	148
58.0286	14
68.0243	8
83.0239	8
84.0556	7
85.0396	58
100.0504	83
141.077	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012512; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
56.0494	87
57.0446	451
58.0286	77
68.0242	46
69.0082	5
83.0239	19
84.0555	24
85.0395	145
100.0504	252
141.0769	999

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012513; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
56.0494	141
57.0446	999
58.0286	285
68.0242	153
69.0083	7
83.0238	34
84.0555	45
85.0395	206
100.0504	453
141.0769	742

NAME: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 141.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC(OC)=NC(N)=N1
INCHI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=NXFQWRWXEYTOTK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H8N4O
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA012514; CAS 1668-54-8; PUBCHEM CID; INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N; CHEMSPIDER 14716;
Comment: PrecursorMz=141.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
56.0494	15
57.0446	19
83.0239	2
84.0556	2
85.0395	19
100.0504	12
141.077	999

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012601; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
92.0253	1
142.9963	5
184.0061	6
199.0061	999

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012602; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
135.0436	19
142.9962	8
184.0064	23
199.0059	999
216.0323	184

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012603; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
77.0384	6
130.0397	14
135.044	207
142.9965	11
165.9957	23
184.0061	116
199.0058	999
216.0322	40

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012604; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
53.0385	12
77.0386	53
79.0542	26
92.0256	6
105.0447	25
120.0443	35
121.0284	7
130.0398	111
135.044	999
165.9958	77
184.006	208
199.0058	659

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012605; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
53.0386	51
77.0386	185
78.0338	10
79.0542	73
92.0255	53
92.0494	37
95.0488	20
105.0333	30
105.0446	93
120.0203	32
120.0443	126
121.0283	17
130.0399	290
135.044	999
165.9957	36
184.0063	103
199.0049	87

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012606; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
53.0385	194
65.0385	49
77.0385	647
78.0337	59
79.0542	105
92.0256	407
92.0494	149
95.049	85
105.0332	83
105.0446	391
120.0206	110
120.0444	195
130.0399	999
135.044	718
199.0044	47

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012607; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
53.0385	206
65.0386	77
77.0385	802
78.0339	72
79.0541	61
92.0256	713
92.0493	114
95.049	97
102.0336	139
105.0333	46
105.0446	422
120.0203	92
120.0442	82
130.0398	999
135.0438	164

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012608; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
135.0439	17
142.0035	3
142.9962	17
184.0062	24
199.0058	999
216.0323	129

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012609; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
77.0386	13
130.0394	8
135.0439	195
142.9961	30
165.9954	16
184.006	100
199.0058	999
216.0323	37

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012610; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
53.0384	16
77.0386	76
79.0542	40
92.0256	10
105.0339	9
105.0447	40
120.0442	32
130.0399	83
135.0439	999
142.9962	14
165.9956	65
184.0061	176
199.0058	573

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012611; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
53.0385	60
77.0385	239
79.0542	85
92.0256	47
92.0495	36
95.0493	20
105.0333	41
105.0446	141
120.0204	39
120.0443	110
121.0288	18
130.0399	245
135.0439	999
165.9952	41
184.006	106
199.0052	78

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012612; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
53.0385	231
77.0385	859
79.0541	124
92.0255	461
92.0494	132
95.0491	106
105.0336	74
105.0446	423
120.0204	141
120.0442	218
130.0399	999
135.0439	834

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012613; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
53.0385	229
65.0386	82
77.0386	873
78.0339	93
79.0542	65
92.0256	680
92.0494	122
95.049	122
102.0338	110
105.0333	67
105.0447	435
120.0204	62
120.0441	94
130.0399	999
135.0441	202

NAME: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.0325
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
INCHI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
INCHIKEY: InChIKey=VSOOBQALJVLTBH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H9NO4S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA012614; CAS 57683-71-3; PUBCHEM CID; INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N; CHEMSPIDER 38804;
Comment: PrecursorMz=216.0325, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
142.0032	4
142.9961	16
199.0058	999

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012801; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
141.0771	12
167.0564	999
199.0058	22
350.0551	52

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012802; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
141.0771	38
167.0565	999
199.0059	41
350.0548	26
382.0817	385

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012803; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
56.0493	2
69.0081	3
135.0438	5
141.0771	83
167.0564	999
184.0065	4
199.0059	161
209.9853	14
382.0824	2

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012804; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
56.0494	17
57.0448	2
58.0287	4
77.0383	4
83.0241	15
135.044	124
141.0771	109
146.0234	4
167.0563	999
184.0059	8
199.0058	197
209.9855	38

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012805; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
56.0495	88
57.0447	10
58.0287	40
69.0084	54
77.0386	63
79.0542	17
83.0241	110
90.0339	19
95.0492	8
100.0509	6
105.0332	7
105.0448	21
107.0494	8
120.0205	12
120.0447	11
130.04	8
135.0442	403
141.0771	132
146.0236	37
167.0565	999
184.007	16
199.0059	111
209.9856	33

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012806; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
53.0386	44
56.0494	390
57.0448	51
58.0287	274
69.0083	302
77.0386	576
79.0542	126
83.024	422
90.0338	155
92.0257	135
95.049	74
100.0504	23
105.0334	46
105.0447	164
107.0494	18
120.0204	105
120.044	59
130.0398	63
135.044	949
141.0771	186
146.0236	93
167.0563	999
199.0057	37

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012807; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
53.0385	83
56.0495	391
57.0448	85
58.0288	407
69.0084	650
77.0386	999
79.0543	117
83.0241	431
90.0339	339
92.0257	486
95.0491	103
105.0335	68
105.0447	299
120.0207	93
130.0402	104
135.044	406
141.0777	72
146.0225	36
167.0566	208

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012808; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
69.008	3
83.0237	2
141.077	36
167.0564	999
199.0058	39
350.0554	33
382.0815	356

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012809; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
135.044	9
141.0771	76
167.0565	999
184.0064	3
199.0059	159
209.9852	13

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012810; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
56.0494	16
69.0083	5
83.0239	13
120.0203	3
135.044	113
141.077	111
146.0228	3
167.0563	999
184.006	15
199.0057	182
209.9854	28

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012811; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
56.0494	88
57.0447	14
58.0287	35
69.0084	38
77.0386	54
79.0542	22
83.024	93
90.0338	15
105.0332	11
105.0447	11
135.044	375
141.077	132
146.0236	32
167.0564	999
184.006	8
199.0058	93
209.9852	25

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012812; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
53.0386	27
56.0494	406
57.0446	56
58.0287	309
69.0083	316
77.0385	530
79.0542	80
83.024	499
90.0338	191
92.0257	151
95.0491	59
105.0334	58
105.0447	168
120.0206	87
135.044	905
141.077	153
146.0234	78
167.0563	999

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012813; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
53.0385	49
56.0494	331
57.0447	44
58.0287	284
69.0083	502
77.0386	999
79.0543	85
83.024	397
90.0338	403
92.0256	419
95.0491	116
105.0335	54
105.0447	316
120.0204	70
130.0399	59
135.044	394
167.0563	251

NAME: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 382.0816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
INCHI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
INCHIKEY: InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H15N5O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012814; CAS 74223-64-6; KEGG C10946; PUBCHEM CID; INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N; CHEMSPIDER 47883;
Comment: PrecursorMz=382.0816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
141.0771	8
167.0564	999
199.0057	16
350.0551	42

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012901; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
156.0767	15
182.0559	570
213.0327	775
259.0822	30
304.1404	94
366.0502	999

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012902; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
106.0288	71
156.0762	69
182.056	999
213.0327	699
259.0819	42
304.1399	44
366.0499	250
411.1081	973

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012903; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
106.0286	109
156.0766	62
182.0559	999
213.0326	436
259.0817	15

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012904; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
78.0338	59
83.0238	19
106.0286	366
139.0504	17
156.0769	103
157.0608	20
182.0558	999

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012905; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
78.0338	140
83.024	251
106.0287	802
139.0499	174
156.0767	138
157.0607	208
182.056	999

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012906; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
78.0338	542
83.0239	744
100.0395	66
106.0287	999
139.0502	489
156.0764	103
157.0607	466
182.0559	439

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012907; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
78.0338	999
83.0239	972
93.0082	99
106.0286	620
139.0501	445
157.0608	240
182.0569	179

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012908; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
106.0289	74
156.0763	74
182.0558	999
213.0326	762
259.0816	33
366.0498	205
411.1077	943

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012909; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
106.0286	107
156.0765	88
182.0557	999
213.0326	484

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012910; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
78.0337	46
83.0237	22
106.0286	353
156.0765	100
157.0613	21
182.0559	999
213.0329	163

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012911; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
78.0337	176
83.0239	232
106.0286	843
139.0502	128
156.0764	102
157.0607	331
182.0559	999

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012912; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
78.0339	545
83.024	775
100.0394	85
106.0288	999
139.0501	482
157.0608	404
182.056	484

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012913; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
78.0338	999
83.0239	998
93.0082	171
106.0286	802
139.0501	488
157.0608	227
182.0566	233

NAME: Nicosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 411.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C
INCHI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
INCHIKEY: InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H18N6O6S
RETENTIONTIME: 7.1
IONMODE: Positive
Links: MassBank EA012914; CAS 111991-09-4; KEGG C10949; PUBCHEM CID; INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N; CHEMSPIDER 66024;
Comment: PrecursorMz=411.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
106.0287	20
182.0558	548
213.0326	690
259.0819	36
304.1401	81
366.0499	999

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013001; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
182.0559	186
251.0165	10
325.0965	999
368.1009	14

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013002; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
182.0559	792
251.0153	81
325.0965	798
432.0642	999

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013003; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
106.0651	123
156.077	60
181.0725	13
182.0559	999
251.0152	69
325.0963	219

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013004; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
83.0238	31
106.0651	190
141.9957	35
156.0766	86
157.0608	27
181.0729	11
182.0559	999
231.0874	24
325.0976	49

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013005; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
78.0335	30
83.024	251
98.0062	37
106.065	280
139.0502	198
141.9959	43
156.0766	88
157.0607	240
182.0559	999
217.072	29

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013006; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
78.0338	48
83.024	999
96.0443	86
98.0056	98
100.0392	96
106.0651	292
139.0501	551
156.0761	70
157.0608	499
182.0558	517
231.0854	81

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013007; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
71.0604	82
78.0336	115
83.024	999
93.0083	74
96.0442	104
106.065	242
139.0501	475
157.0605	219
182.0554	117

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013008; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
182.0558	807
251.0152	98
325.0961	834
432.0637	999

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013009; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
106.065	121
156.0765	42
181.0713	20
182.0558	999
251.0154	67
325.096	249

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013010; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
83.0239	33
106.065	175
139.0501	22
141.9954	35
156.0767	71
157.0604	29
181.0721	19
182.0558	999
217.0716	23
231.0871	24
325.0968	37

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013011; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
83.0239	241
98.0061	44
106.0651	263
139.0503	139
141.9956	41
156.0766	124
157.0606	235
182.0558	999
231.0874	73

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013012; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
71.0603	116
83.024	999
96.0445	75
98.0058	121
100.0392	130
106.0651	431
139.0501	799
156.0763	65
157.0607	426
182.0559	663
217.0708	66
231.0861	80

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013013; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
71.0604	79
78.0338	69
83.024	999
93.0083	62
96.0443	102
100.0394	56
106.065	108
139.0501	364
157.0606	243
182.0559	78

NAME: Rimsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 432.0642
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
INCHI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
INCHIKEY: InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H17N5O7S2
RETENTIONTIME: 7.9
IONMODE: Positive
Links: MassBank EA013014; CAS 122931-48-0; KEGG C10952; PUBCHEM CID; INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N; CHEMSPIDER 82876;
Comment: PrecursorMz=432.0642, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
182.0559	175
251.0154	15
325.0963	999
368.1008	8

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013201; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
68.0242	1
86.0348	2
100.0504	1
110.0713	2
128.0821	1
142.0724	186
152.1183	6
184.1195	999
226.1663	55

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013202; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
226.1664	999

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013203; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
100.0508	1
142.0727	4
184.1189	62
226.1666	999

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013204; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
68.0242	16
75.0552	2
86.0349	6
100.0505	24
110.0713	7
142.0724	292
152.1189	4
184.1195	714
226.1664	999

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013205; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
57.0446	25
58.0287	5
68.0243	68
69.0085	3
75.0553	23
82.0399	4
86.0349	107
99.0663	14
100.0506	122
110.0715	9
142.0724	999
152.093	3
152.118	2
184.1193	705
226.166	213

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013206; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
57.0447	72
58.0287	8
68.0243	97
69.0084	11
75.0553	49
82.04	21
83.0241	11
85.0509	11
86.0349	274
99.0665	45
100.0506	279
110.0461	10
110.0716	3
142.0725	999
184.1189	185

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013207; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
57.0447	287
58.0286	34
68.0243	305
69.0082	50
74.0712	5
75.0553	144
82.04	79
83.024	58
85.0509	39
86.0349	728
99.0665	88
100.0506	727
110.0463	32
125.0456	11
142.0723	999

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013208; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
184.1195	3
211.1418	1
226.1662	999

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013209; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
142.0725	5
184.1193	66
226.1663	999

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013210; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
57.0447	2
68.0243	16
75.0553	2
86.0349	8
100.0505	22
110.0713	9
142.0724	304
152.0932	1
152.1183	6
184.1193	728
226.1662	999

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013211; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
57.0447	23
58.0286	2
68.0243	62
69.0083	3
75.0553	27
82.04	4
83.0237	1
86.0349	105
99.0665	12
100.0505	133
110.0462	4
110.0712	8
142.0723	999
152.0935	2
152.1182	5
184.1193	728
226.1663	246

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013212; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
57.0447	80
58.0287	8
68.0243	101
69.0083	7
75.0553	52
82.04	21
83.024	9
85.0509	9
86.035	286
99.0666	43
100.0506	271
110.0461	10
110.0716	3
125.0455	2
142.0724	999
152.0931	1
184.1192	188
226.1659	12

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013213; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
57.0447	288
58.0287	40
68.0243	265
69.0083	46
74.0712	6
75.0553	124
82.04	60
83.024	41
85.0509	29
86.0349	686
99.0665	85
100.0506	679
110.0461	25
125.0459	3
142.0724	999
184.1193	51

NAME: Prometon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA013214; CAS 1610-18-0; CHEBI 34934; KEGG C14186; PUBCHEM CID; INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N; CHEMSPIDER 4759;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
86.035	2
100.0506	1
110.0713	1
128.0818	1
142.0724	190
152.1182	6
184.1193	999
226.1661	17

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013301; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
68.0244	2
110.0715	2
116.0272	2
143.0263	1
152.1183	6
158.0497	239
185.0734	1
200.0967	999
242.1434	76

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013302; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
158.049	3
242.1437	999

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013303; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
68.0242	1
158.0493	9
184.0643	1
200.0966	85
227.1192	2
242.1438	999

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013304; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
68.0243	55
91.0324	6
110.0466	3
110.0714	24
116.0278	33
152.0934	8
152.1187	14
158.0498	561
184.0658	2
200.0967	912
242.1434	999

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013305; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
68.0243	127
74.0058	11
85.0509	42
85.076	2
91.0324	25
110.0461	24
110.0713	14
116.0277	104
127.0979	3
143.0264	2
152.0931	13
152.1185	6
158.0497	999
200.0965	390
242.143	104

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013306; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
68.0244	288
74.0059	48
85.051	153
91.0325	60
110.0462	69
110.0713	5
116.0278	222
127.0979	5
128.0565	6
143.0262	3
152.0933	7
158.0497	999
200.0968	89
242.1422	4

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013307; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
68.0243	904
74.0059	247
85.0509	458
91.0325	146
110.0461	200
116.0277	556
143.0264	10
158.0495	999
200.0973	26

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013308; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
200.0967	2
227.1202	2
242.1436	999

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013309; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
158.0498	11
200.0965	96
227.1205	1
242.1436	999

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013310; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
68.0243	49
74.0057	2
91.0324	8
110.0461	4
110.0713	22
116.0277	31
152.0932	9
152.1182	15
158.0496	569
194.1399	4
200.0966	861
242.1435	999

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013311; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
68.0243	126
74.0059	11
85.0509	35
85.076	2
91.0325	22
110.0461	21
110.0713	15
116.0277	103
127.0978	3
128.0568	1
152.0931	12
152.1182	4
158.0496	999
200.0965	367
242.1434	112

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013312; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
68.0244	273
74.0059	43
85.0509	142
91.0325	56
110.0461	63
110.0713	5
112.0618	4
116.0278	217
127.0978	5
128.0569	6
143.0259	3
152.0932	7
158.0497	999
200.0967	90

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013313; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
68.0244	873
74.0059	223
85.0509	457
91.0325	121
110.0462	176
112.0618	7
116.0278	516
127.0979	4
128.0568	8
143.0261	14
158.0496	999
184.0654	5
200.0971	10

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5S
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA013314; CAS 7287-19-6; CHEBI 26276; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
68.0244	1
110.0713	2
116.0276	1
152.1184	6
158.0496	254
185.0732	1
194.1399	1
200.0967	999
242.1435	92

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013401; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
178.957	4
196.9678	38
208.9677	201
236.9626	999

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013402; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
180.9734	10
196.968	55
208.968	94
236.9626	246
254.9732	999

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013403; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
180.9728	182
196.9677	258
208.9678	999
236.9623	206
254.973	180

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013404; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
163.0071	15
178.9572	17
180.9729	999
196.9678	182
208.9678	866
236.9622	8

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013405; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
133.9565	16
144.9962	32
146.004	44
151.9461	14
160.9667	78
163.0069	91
172.9905	9
178.9573	64
178.9773	84
180.973	999
196.9679	202
208.968	146

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013406; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
90.9743	66
106.9446	49
117.9855	42
124.9355	63
125.9982	39
133.9557	149
143.9886	67
144.9959	120
146.0042	280
151.9464	161
160.9668	233
163.0068	333
178.9572	266
178.9773	289
180.9729	999
196.9677	507

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013407; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
90.9745	681
106.9449	256
110.0276	106
115.9897	63
117.9855	384
124.9354	613
124.9904	146
125.9979	151
133.9559	777
143.9885	478
144.9966	314
146.0042	999
151.9465	962
160.9667	351
163.0068	782
178.9575	678
178.9774	381
180.9729	832
196.9678	641

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013408; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
196.9677	48
208.9677	115
236.9624	260
254.9731	999

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013409; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
180.9729	192
196.9679	242
208.9678	999
236.9626	225
254.9732	182

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013410; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
178.9574	14
180.9729	999
196.9678	181
208.9678	786

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013411; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
144.9963	46
146.0041	41
151.9469	15
160.9666	77
163.0067	67
172.9906	17
178.9572	62
178.9771	69
180.9729	999
196.9678	227
208.9677	138

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013412; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
90.9746	45
117.9852	52
124.9356	61
133.9558	145
144.9963	131
146.0041	262
151.9463	175
160.9667	197
163.0068	344
178.9573	288
178.9772	229
180.9729	999
196.9679	429

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013413; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
90.9744	618
106.9448	274
110.0274	110
115.9896	95
117.9854	204
124.9354	505
124.9899	116
125.9977	207
133.9557	639
143.9883	378
144.9962	352
146.004	999
151.9463	923
160.9666	387
163.0067	720
178.9571	672
178.9772	391
180.9728	729
196.9676	720

NAME: Fluroxypyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.9734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
INCHI: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
INCHIKEY: InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5Cl2FN2O3
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA013414; CAS 69377-81-7; PUBCHEM CID; INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N; CHEMSPIDER 45757;
Comment: PrecursorMz=254.9734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
196.9676	45
208.9677	175
236.9625	999

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013501; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
148.1121	1
192.1383	11
220.1332	356
248.1281	999

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013502; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
148.1119	12
160.1118	18
192.1383	96
220.1332	429
248.1279	494
280.1542	999

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013503; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
133.0883	3
134.096	7
146.0961	5
148.112	104
160.112	196
162.1275	16
165.1149	19
188.1068	9
192.1384	999
208.1329	7
220.1333	934
248.1278	114
252.1584	5
280.1541	51

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013504; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
121.0883	3
132.0809	8
133.0886	31
134.0963	50
145.0888	13
146.0963	45
148.112	152
158.0964	3
160.1121	694
162.1277	108
165.1146	38
188.1071	11
192.1383	999
208.1327	4
220.1331	260

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013505; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
105.0698	22
118.0649	10
119.0853	12
121.089	11
130.065	9
132.0807	67
133.0885	105
134.0963	186
144.0805	8
145.0884	101
146.0963	92
148.112	227
150.0912	19
160.112	999
162.1276	227
164.1068	7
165.1145	17
192.1382	284
220.1325	55

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013506; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
91.0541	24
105.0698	126
106.0775	10
107.085	11
117.0568	24
117.0694	9
118.0649	47
119.0724	11
119.0855	52
120.0809	22
121.0883	30
128.0617	9
130.0651	73
131.073	45
132.0807	342
133.0885	225
134.0963	397
144.0803	49
145.0886	342
146.0962	120
147.1047	23
148.1119	318
150.0913	42
158.0963	12
159.1039	10
160.112	999
161.1195	9
162.1276	235
164.1066	31
192.138	48

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013507; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
77.0384	22
79.0542	67
91.0542	136
103.0544	45
105.0699	439
106.0654	17
106.0778	40
107.0854	20
115.0542	25
117.0574	83
117.0696	31
118.0651	136
119.0853	70
120.0806	85
121.0885	41
130.065	309
131.0729	104
132.0807	999
133.0886	279
133.1005	22
134.0964	765
135.0685	24
144.0806	243
145.0887	592
146.0962	141
148.1121	383
149.0836	24
150.0911	64
160.112	666
162.128	149
164.1068	32

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013508; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
148.112	10
160.112	25
162.1272	2
192.1383	97
220.1333	437
248.1282	494
252.1597	2
280.1544	999

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013509; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
133.0886	4
134.0965	5
146.0965	4
148.1121	96
160.1121	197
162.1277	17
165.1148	22
188.107	11
192.1384	999
208.1331	7
220.1333	945
248.1279	108
252.1595	4
280.1534	49

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013510; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
121.0887	4
132.0808	5
133.0885	31
134.0963	49
145.0884	13
146.0963	43
148.112	152
150.0911	5
160.1121	717
162.1276	106
164.1069	2
165.1147	42
188.107	9
192.1383	999
208.1336	2
220.133	253
248.1292	8

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013511; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
105.0698	20
107.0856	7
118.0649	6
119.0856	10
121.0885	15
130.0651	11
131.0728	14
132.0807	64
133.0886	109
134.0964	193
135.1047	5
144.0809	7
145.0886	93
146.0964	97
147.1041	5
148.112	216
150.0913	19
158.0966	4
160.1121	999
162.1277	194
164.1068	12
165.1147	18
192.1381	247
220.1332	52

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013512; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
91.0541	27
103.0543	10
105.0698	143
107.0854	15
117.0576	18
118.065	38
119.0731	6
119.0854	34
120.0806	10
121.0886	32
130.065	68
131.0729	43
132.0807	337
133.0885	220
134.0964	427
135.1045	6
144.0809	50
145.0886	368
146.0964	105
147.1047	13
148.112	363
150.0912	48
158.0962	14
159.1048	5
160.1121	999
161.1196	10
162.1277	216
164.107	33
192.1381	52
220.1331	18

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013513; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
77.0386	16
79.0542	70
91.0542	122
103.0542	32
105.0698	497
106.065	17
106.0776	43
107.0855	21
115.0542	18
117.0572	95
117.0698	39
118.065	124
119.0728	23
119.0854	77
120.0807	70
121.0885	72
128.062	19
130.065	378
131.0728	86
132.0807	999
133.0885	258
133.101	17
134.0963	780
135.0677	23
135.1039	15
144.0807	272
145.0885	629
146.0963	123
148.112	374
149.0834	21
150.0912	61
158.0961	26
160.112	699
161.1197	11
162.1276	133
164.107	31
248.1276	17

NAME: Metalaxyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
INCHI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
INCHIKEY: InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H21NO4
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA013514; CAS 57837-19-1; KEGG C10947; PUBCHEM CID; INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N; CHEMSPIDER 38839;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
148.112	1
192.1382	10
220.1333	356
248.1282	999

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013601; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
63.0441	2
72.0446	1
72.0808	20
77.0384	4
100.0757	24
118.0864	117
120.0444	137
144.0656	48
164.0708	156
192.0658	999

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013602; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 13
63.0441	8
72.0443	18
72.0808	130
77.0384	9
92.0495	10
100.0757	116
118.0864	693
120.0445	999
138.0552	12
144.0655	39
164.0708	299
192.0657	909
237.1234	368

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013603; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
72.0443	34
72.0808	243
77.0387	12
92.0495	48
100.0757	162
105.0449	3
118.0863	999
120.0444	690
138.0548	18
164.0706	65
192.0657	115

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013604; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
72.0443	65
72.0808	624
77.0386	33
92.0495	163
100.0757	222
118.0863	999
120.0444	806
192.0649	9

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013605; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
55.0178	18
65.0386	13
72.0444	69
72.0808	999
77.0386	84
92.0496	266
95.0494	10
100.0757	251
105.045	14
118.0863	477
120.0445	831

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013606; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
53.0388	9
55.0179	29
65.0387	21
72.0442	56
72.0808	999
77.0386	178
92.0495	377
95.0492	28
100.0756	164
105.0447	53
118.0862	129
120.0444	543
192.0656	12

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013607; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
53.0386	24
55.0178	42
65.0386	36
72.0445	69
72.0808	999
77.0386	398
92.0496	435
95.049	61
100.0757	97
105.0448	125
118.0861	24
120.0445	306

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013608; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 12
63.0439	8
72.0443	24
72.0808	133
92.0494	13
100.0757	100
118.0863	751
120.0444	999
138.0552	12
144.0655	39
164.0706	333
192.0656	959
237.1233	354

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013609; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
72.0444	26
72.0808	241
77.0386	14
92.0494	43
100.0757	135
118.0863	999
120.0444	653
138.0549	12
164.0706	63
192.0655	101

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013610; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
72.0444	61
72.0808	562
77.0385	20
92.0495	136
100.0757	224
105.0452	6
118.0863	999
120.0444	788

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013611; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
55.0177	9
65.0385	18
72.0443	82
72.0808	999
77.0386	83
92.0495	274
100.0757	271
105.0448	19
118.0862	476
120.0444	807

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013612; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
55.0178	25
65.0386	25
72.0444	61
72.0808	999
77.0386	179
92.0495	348
95.0491	39
100.0757	158
105.0448	46
118.0863	148
120.0444	557
192.0649	26

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013613; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
55.0178	45
65.0386	34
72.0808	999
77.0386	345
92.0495	434
95.0491	28
100.0756	78
105.0447	130
118.0863	24
120.0444	272
192.0657	20

NAME: Carbetamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=AMRQXHFXNZFDCH-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H16N2O3
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA013614; CAS 16118-49-3; PUBCHEM CID; INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N; CHEMSPIDER 25761;
Comment: PrecursorMz=237.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
72.0808	17
100.0757	19
118.0863	109
120.0444	95
144.0656	52
164.0707	137
192.0657	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013801; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
134.0711	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013802; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013803; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013804; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
134.0713	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013805; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
92.0493	12
93.0575	3
107.0606	2
133.0638	1
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013806; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
65.0386	10
92.0495	83
93.0573	15
107.0603	19
117.0449	2
133.0628	2
134.0713	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013807; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
65.0385	54
80.0494	12
92.0494	275
93.0572	54
107.0603	68
110.0601	1
117.0446	7
133.0635	11
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013808; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
133.0637	1
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013809; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013810; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
92.0495	1
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013811; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
65.0384	1
92.0494	9
93.0573	2
107.0603	1
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013812; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
65.0385	9
80.0495	1
92.0494	88
93.0572	18
107.0603	21
117.0447	2
133.0636	3
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013813; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
65.0385	48
80.0494	11
92.0494	273
93.0572	54
107.0603	60
110.06	1
117.0446	5
133.0633	7
134.0712	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC2=C(C=CC=C2)N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7N3
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA013814; CAS 934-32-7; CHEBI 27822; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
134.0711	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013901; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
73.0649	2
100.0757	24
114.0549	9
125.0153	999
128.0706	172
140.0261	17

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013902; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
125.0149	70
128.0704	3
240.0787	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013903; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
89.0387	3
100.0757	5
114.0552	3
125.0152	999
128.0707	15
240.0787	828

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013904; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
89.0386	1
100.0761	1
114.0552	1
125.0153	999
128.0708	1
240.0797	52

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013905; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
89.0386	3
125.0153	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013906; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
89.0385	22
90.0462	4
98.9996	9
125.0153	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013907; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
63.0229	3
65.0386	3
89.0386	96
90.0464	26
98.9996	48
125.0153	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013908; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
125.0151	67
128.0706	4
240.0787	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013909; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
89.0384	2
100.0758	4
114.0546	2
125.0153	999
128.0705	13
240.0787	867

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013910; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
73.0648	1
89.0385	1
100.0757	1
114.0549	1
125.0153	999
128.0703	1
240.0786	40

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013911; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
89.0387	3
98.9997	1
125.0153	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013912; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
89.0386	23
90.0464	3
98.9996	8
125.0153	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013913; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
63.0229	2
65.0386	2
89.0386	91
90.0464	23
98.9996	46
125.0153	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14ClNO2
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA013914; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
73.0648	3
89.0385	1
100.0757	24
114.055	7
125.0153	999
128.0706	163
140.0262	17

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014401; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
136.0393	89
154.0497	23
182.0813	999

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014402; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
136.0393	536
154.0499	178
182.0811	999

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014403; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
92.0491	13
108.0444	32
136.0392	999
154.0498	553
164.0704	32
182.081	540

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014404; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
93.0337	19
108.0444	145
121.04	12
136.0393	999
154.0499	424
182.081	39

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014405; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
65.0386	23
80.0493	22
81.0333	22
93.0335	77
108.0443	343
110.06	66
111.0439	19
121.0399	45
136.0393	999
154.0499	136

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014406; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
65.0386	124
80.0494	152
81.0336	79
93.0334	242
108.0444	658
110.0601	162
111.0439	88
121.0395	307
136.0393	999

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014407; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
65.0385	748
80.0494	353
81.0334	259
92.0492	99
93.0334	583
108.0443	999
110.06	184
111.0442	220
121.0395	662
136.0393	547

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014408; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
136.0393	551
154.0499	185
164.0704	10
182.0812	999

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014409; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
93.0338	15
108.0446	29
136.0392	999
154.0498	512
164.0705	23
182.0811	451

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014410; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
93.0334	23
108.0443	146
110.0601	15
136.0392	999
154.0498	432
164.0703	22
182.0815	41

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014411; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
80.0493	36
81.0334	21
93.0335	67
108.0443	347
110.06	72
111.0439	21
121.0396	50
136.0392	999
154.0498	158

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014412; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
65.0385	122
80.0494	96
81.0334	58
93.0334	217
108.0443	714
110.06	166
111.044	85
121.0395	260
136.0393	999

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014413; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
65.0385	631
80.0494	239
81.0334	250
92.0494	90
93.0334	614
108.0443	999
110.06	293
111.044	271
121.0396	710
136.0393	522

NAME: Desmedipham; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 301.1183
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O
INCHI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
INCHIKEY: InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H16N2O4
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA014414; CAS 13684-56-5; PUBCHEM CID; INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N; CHEMSPIDER 23133;
Comment: PrecursorMz=301.1183, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
111.0444	3
136.0392	81
154.0497	19
182.0812	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 35
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014601; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
91.0539	15
98.0964	134
102.0912	57
105.0699	52
112.1119	26
116.1069	354
117.0696	17
119.0855	75
130.1226	999
131.0857	16
132.0936	24
147.1168	958
161.1326	40
189.1637	174
248.2007	214
262.2164	41
286.2523	42

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 15
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014602; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
304.2634	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 30
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014603; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
304.2634	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 45
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014604; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
57.0697	7
72.0804	2
91.0538	3
98.0964	34
102.091	2
116.1069	78
119.086	2
130.1226	98
132.0928	2
147.1168	184
161.1325	3
189.1637	27
248.2007	8
262.2169	1
304.2632	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 60
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014605; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 22
57.0698	50
59.049	6
70.0651	9
72.0808	9
81.0697	5
88.0756	4
91.0542	24
98.0964	241
100.1125	4
102.0912	9
105.0699	63
107.086	5
112.1121	8
116.107	176
117.0694	12
119.0855	65
130.1227	218
132.0934	44
147.1169	999
161.1323	25
189.1633	21
304.2631	241

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 75
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014606; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 27
56.0494	7
57.0698	60
59.0492	8
70.0652	18
72.0807	10
79.0546	5
81.0701	9
86.0964	5
88.0755	5
91.0543	50
93.0701	6
98.0965	275
102.0913	9
105.0699	220
107.0855	32
112.1116	4
116.107	66
117.0699	80
119.0856	272
130.1227	87
131.0856	9
132.0934	346
145.1017	18
146.1096	6
147.1169	999
159.1172	6
161.1322	24

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 90
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014607; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
55.0541	14
56.0494	15
57.0698	76
58.065	9
59.049	16
70.0651	30
72.0808	8
79.0543	26
81.0698	22
91.0542	149
93.0701	12
98.0964	236
104.0619	39
105.0699	449
107.0855	78
115.0541	11
116.1069	36
117.0698	582
119.0855	574
130.1228	27
131.0855	61
132.0933	999
145.1009	29
146.109	16
147.1168	571
159.1173	13
161.1324	10

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 15
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014608; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
147.1172	2
304.2634	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 30
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014609; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
304.2634	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 45
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014610; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
57.0698	9
91.0542	2
98.0964	32
100.1118	1
102.0912	1
105.0698	2
112.112	2
114.0915	1
116.107	81
117.0697	1
119.0852	1
130.1226	91
133.1013	1
147.1168	179
161.1322	5
189.1637	22
248.2003	4
304.2634	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 60
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014611; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
56.0494	4
57.0698	43
58.065	5
59.0491	4
70.0651	9
72.0807	10
81.0698	6
86.0964	5
88.0756	5
91.0542	21
98.0964	234
100.1121	2
102.0914	10
105.0699	57
107.0856	10
112.1122	7
114.0914	3
116.107	183
117.0698	7
119.0855	66
130.1226	222
131.0856	5
132.0933	43
145.101	3
147.1168	999
161.1324	31
189.1636	25
248.201	5
304.2644	311

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 75
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014612; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
56.0494	9
57.0698	60
58.0651	5
59.0491	9
70.0651	15
72.0807	5
79.054	6
81.0699	14
86.0966	4
88.0757	6
91.0542	52
93.0698	5
98.0964	293
102.0914	11
104.0622	4
105.0699	225
107.0855	41
112.1122	5
116.107	74
117.0698	93
119.0855	298
130.1226	96
131.0852	16
132.0933	349
145.1011	16
146.1088	4
147.1168	999
159.1167	6
161.1324	26

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 90
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014613; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 29
55.0541	7
56.0494	19
57.0698	84
58.0651	8
59.0491	12
70.0651	29
72.0807	6
79.0542	24
81.0698	14
88.0756	4
91.0542	134
93.0697	10
98.0964	198
102.0914	8
104.062	33
105.0699	434
107.0854	76
115.0541	9
116.1069	19
117.0698	620
119.0855	553
130.1226	23
131.0855	44
132.0933	999
145.1011	23
146.1089	16
147.1168	606
159.1168	15
161.1325	13

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-ALOPSCKCNA-N
COLLISIONENERGY: 35
FORMULA: C20H33NO
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014614; CAS 67306-03-0; CHEBI 50145; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N; CHEMSPIDER 84290;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 24
91.0542	11
98.0964	133
100.1121	9
102.0913	43
105.0698	48
107.0855	6
112.112	14
114.0913	5
115.0544	3
116.107	372
117.0698	14
119.0855	78
130.1226	999
131.0854	11
132.0933	29
133.1011	13
145.1009	4
147.1168	981
159.1163	3
161.1325	38
189.1636	163
248.2006	184
262.2162	36
286.2525	37

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014701; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
121.0284	1
146.0209	1
238.0462	6
254.0786	14
255.05	24
256.0578	28
282.0737	999
310.0694	3

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014702; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
328.079	999

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014703; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
91.0541	19
119.0492	6
238.0468	8
254.0428	10
254.0783	60
255.05	96
256.0578	66
282.0735	785
328.0788	999

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014704; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
65.0386	18
91.0542	397
93.0333	8
119.0491	78
121.0285	23
121.0643	4
147.0285	6
164.0316	21
179.0186	13
213.0788	10
226.0838	18
227.0551	112
236.0673	13
238.0472	257
239.0555	4
254.0424	219
254.0786	443
255.05	402
256.0577	312
264.0627	9
282.0735	999
328.0785	92

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014705; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 37
65.0386	154
91.0543	785
92.0255	15
93.0335	57
94.0412	9
111.0445	11
119.0491	96
121.0284	29
121.0648	11
141.0568	10
146.0212	13
147.029	75
148.0368	7
158.06	15
163.024	22
164.0317	128
179.0189	144
186.0528	19
198.0522	33
199.0608	7
210.0517	10
211.0601	20
213.0791	16
218.0408	22
226.0473	34
226.0838	29
227.0551	624
235.0612	8
236.0675	33
238.0473	999
240.0609	9
254.0423	627
254.0785	264
255.0502	191
256.0578	386
264.0617	10
282.0736	180

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014706; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 45
63.0227	14
64.0307	21
65.0386	347
75.0226	12
81.0335	13
91.0543	773
92.0256	42
93.0335	95
94.0413	34
109.0285	14
110.0363	28
111.0439	31
119.0493	32
121.0283	21
121.0396	37
130.065	29
131.049	54
141.0574	124
146.0209	57
147.029	160
158.0599	101
163.024	65
164.0318	366
169.0526	31
179.0188	319
180.0384	38
185.045	21
186.0524	24
190.0463	59
198.0525	110
199.06	11
207.0488	41
208.057	21
209.045	25
211.0597	29
218.0412	144
226.0474	65
226.0844	11
227.0551	720
235.0627	16
236.0671	16
238.0473	999
254.0424	760
256.0577	109
264.0591	9

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014707; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 64
63.023	42
64.0308	59
65.0386	752
75.0229	77
77.0386	45
78.0335	29
81.0331	33
91.0542	820
92.0256	115
93.0332	57
94.0413	109
103.0541	29
104.0131	34
109.0283	46
110.0359	40
111.0437	30
119.0491	16
120.0438	46
121.0279	19
121.0393	51
126.0147	55
127.0229	104
130.0651	122
131.0491	325
133.0452	30
140.0495	47
141.0572	481
142.0423	17
145.033	46
146.0211	239
147.029	370
148.0369	26
151.0357	25
152.0437	33
158.06	279
159.0478	35
163.0241	68
164.0317	810
168.0441	103
169.0519	49
177.0584	27
178.0471	42
179.0188	556
180.0383	106
185.0456	62
187.0423	31
188.0508	94
190.0462	159
198.0523	238
199.0359	20
199.0605	19
206.0398	25
207.049	83
208.0573	49
209.0445	134
210.0526	86
211.0605	49
218.0413	243
226.0472	133
227.0549	470
235.0621	26
238.0472	629
254.0422	999
256.0592	29

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014708; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
282.0747	9
328.0791	999

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014709; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
91.0542	20
119.0491	7
227.0552	1
238.0479	7
254.0424	10
254.0785	59
255.0499	101
256.0578	67
282.0736	798
328.0789	999

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014710; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
65.0385	22
91.0542	403
93.0336	10
119.0491	80
121.0284	29
147.0288	6
163.0247	5
164.0317	22
179.0187	15
213.0784	12
226.0469	5
226.0839	21
227.0551	116
236.068	9
238.0473	226
240.0619	7
254.0424	226
254.0786	432
255.05	432
256.0578	335
264.0624	10
282.0736	999
328.0789	105

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014711; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 37
65.0386	151
91.0542	766
92.0255	13
93.0335	62
94.0413	9
109.0283	9
111.044	23
119.0491	97
121.0285	28
121.0648	11
141.0572	14
146.0214	13
147.0289	77
158.0601	19
163.0238	28
164.0318	134
167.0725	12
179.0189	142
186.0526	12
190.0465	7
198.0525	26
210.0524	16
211.0601	22
213.0782	17
218.0409	28
226.0472	25
226.0834	27
227.0552	636
236.0682	38
238.0474	999
239.0553	11
254.0423	670
254.0784	235
255.05	189
256.0578	392
264.0624	14
282.0735	222

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014712; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 49
64.0308	17
65.0386	377
75.0231	14
77.0384	11
81.0336	12
91.0543	767
92.0257	62
93.0335	59
94.0414	32
109.0287	16
110.0362	14
111.0439	28
119.0492	42
121.0284	22
121.0396	27
121.0645	15
131.0491	50
141.0573	137
142.0419	8
144.026	11
146.0212	71
147.029	163
152.0439	11
158.0601	113
163.024	60
164.0318	361
167.0725	15
168.0446	20
169.0524	31
179.0189	310
180.0381	28
185.0453	14
188.0507	34
190.0462	74
191.041	14
198.0524	110
199.0596	14
207.0493	30
208.0564	26
209.0448	22
210.0523	59
211.0607	35
218.0412	162
226.0473	58
227.0552	693
236.068	18
238.0474	999
254.0423	767
256.0578	139

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014713; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 62
63.0229	47
64.0308	56
65.0386	837
75.0229	55
77.0385	37
78.0338	16
81.0335	44
91.0542	952
92.0256	117
93.0335	44
94.0413	113
103.0542	36
104.013	39
109.0284	46
110.0363	51
120.0442	22
121.0396	55
126.0149	66
127.0227	129
130.0651	116
131.0491	322
133.0448	31
140.0494	50
141.0573	525
144.0253	19
145.0333	40
146.0212	321
147.029	406
151.0351	19
152.0431	42
158.06	306
159.0479	25
163.0239	75
164.0318	907
167.0727	26
168.0444	157
169.052	72
177.0585	19
178.0461	16
179.0188	663
180.0381	138
185.0447	38
186.052	21
187.0431	26
188.0506	101
190.0462	213
191.0419	28
198.0524	280
199.0365	33
206.0409	27
207.049	62
208.0569	52
209.0446	81
210.0523	88
211.0602	58
218.0411	272
226.0474	155
227.0552	498
235.0599	30
238.0472	647
254.0422	999
256.0572	20

NAME: Fluazifop; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 328.0791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
INCHIKEY: InChIKey=YUVKUEAFAVKILW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H12F3NO4
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA014714; CAS 69335-91-7; PUBCHEM CID; INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N; CHEMSPIDER 82803;
Comment: PrecursorMz=328.0791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
121.0284	2
164.0321	1
238.047	4
254.0422	1
254.0785	12
255.0499	21
256.0577	27
282.0735	999
310.0675	1

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014801; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 38
77.0383	4
80.0492	2
91.0543	6
92.0492	8
93.0572	13
106.0651	24
108.0684	7
108.0808	60
109.0762	8
116.0493	7
118.0526	5
118.0652	24
119.0604	31
123.0918	17
131.0607	4
133.076	76
142.0653	3
143.0602	7
144.0808	88
145.0762	9
158.0968	5
159.0917	29
168.0806	9
169.0759	6
170.0838	3
182.0967	4
183.0909	7
184.0871	22
185.1072	80
194.0844	5
197.0953	11
198.1021	22
199.1236	3
209.1072	54
210.1025	101
211.1103	50
224.1184	9
226.134	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014802; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
226.134	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014803; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
226.1342	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014804; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
93.0573	1
108.0808	6
119.0606	1
133.0759	5
144.0807	2
185.1073	4
209.1066	2
210.1028	1
211.111	1
224.1185	1
226.134	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014805; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 54
65.0387	2
67.0542	3
68.0497	1
77.0385	1
79.0544	2
80.0495	2
81.0701	2
84.0807	1
91.0543	9
92.0496	8
93.0573	19
94.0649	1
106.0652	17
107.0599	1
108.0684	4
108.0808	59
109.0759	4
109.0885	2
116.0496	3
117.0574	2
118.0525	8
118.0654	7
119.0604	23
123.092	6
124.076	1
131.0605	3
132.0679	5
133.0761	42
134.06	2
142.0658	1
143.06	6
144.0808	25
145.076	5
151.0871	1
158.0961	2
159.0918	9
167.073	1
168.0811	5
169.0757	2
171.0918	1
182.0842	1
183.0912	4
184.087	15
185.1072	21
194.0839	6
197.094	2
198.1027	7
207.0913	2
208.1005	2
209.1074	28
210.1025	24
211.1101	6
224.1182	5
226.1342	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014806; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 69
65.0385	31
67.0542	29
68.0495	17
77.0386	28
79.0543	38
80.0495	21
81.0699	29
82.065	15
83.0601	5
84.0808	12
91.0542	95
92.0495	71
92.062	9
93.0573	243
94.0649	14
104.0497	18
105.0447	11
106.0652	128
107.0732	5
108.0684	30
108.0808	279
109.0761	21
109.0886	6
110.0602	9
116.0496	33
117.0446	5
117.0573	22
118.0526	90
118.0651	44
119.0604	133
123.0918	19
124.0756	10
128.0495	4
130.0651	3
131.0604	31
132.0682	56
133.076	147
134.0599	9
142.0653	17
143.0604	55
144.0559	6
144.0808	81
145.076	26
149.0715	6
157.0762	9
159.0917	42
167.0728	23
168.068	17
168.081	25
169.0763	18
170.0836	6
171.0915	6
181.0762	8
182.084	15
184.0872	62
185.1073	47
191.0727	5
193.0762	22
194.084	60
197.095	14
198.1029	16
206.0829	4
207.0917	20
208.0995	19
209.1074	75
210.1025	118
211.1101	27
224.1185	21
226.1344	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014807; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 79
53.0385	11
65.0386	166
67.029	9
67.0416	10
67.0542	66
68.0495	59
77.0386	218
79.0542	194
80.0495	87
81.0699	93
82.0651	60
84.0809	18
89.0385	25
91.0542	415
92.0495	230
92.062	46
93.0573	999
94.0651	73
95.0492	37
96.0441	11
104.0495	77
105.0448	66
106.0651	347
107.073	29
108.0684	82
108.0808	495
109.076	39
110.0602	22
115.0546	17
116.0494	107
117.0452	14
117.0573	84
118.0525	326
118.065	94
119.0604	306
124.0754	25
130.0406	11
130.0654	16
131.0604	121
132.0682	168
133.076	196
140.0488	14
142.0651	41
143.0604	136
144.0551	13
144.0807	90
145.076	71
148.0866	15
154.065	16
157.0756	17
159.0916	52
165.0699	12
166.065	12
167.073	79
168.068	44
168.0816	45
169.064	14
169.0763	42
170.0834	15
171.0917	13
180.0806	11
181.0764	31
182.0841	43
183.0812	40
184.0867	79
185.1076	41
191.0732	18
192.0815	11
193.0763	123
194.0838	141
198.1019	16
199.1097	11
207.0916	110
208.0997	46
209.1071	59
210.1025	207
211.11	26
224.1181	55
226.1348	496

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014808; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
226.1339	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014809; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
226.134	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014810; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
93.0574	1
106.0648	1
108.0808	5
133.076	3
144.0806	2
159.0918	1
184.0866	1
185.1074	4
209.1077	2
210.1024	2
211.1106	1
226.1339	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014811; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 63
65.0387	2
67.0543	3
68.0496	1
77.0386	1
79.0543	2
80.0495	1
81.0699	2
82.0653	3
84.0807	1
91.0543	10
92.0496	9
92.0624	1
93.0574	21
94.0647	1
104.0495	1
106.0652	16
107.0605	1
107.0733	1
108.0682	3
108.0809	61
109.0761	4
109.0886	2
116.0496	3
117.0572	2
118.0525	7
118.0652	9
119.0605	20
123.0917	7
124.076	1
131.0605	4
132.0684	6
133.0761	39
134.0603	1
142.0655	1
143.0605	6
144.0809	26
145.0761	6
151.0869	1
158.0967	1
159.0918	10
167.0734	2
168.0679	1
168.0809	5
169.0761	4
171.091	1
181.0761	1
182.0969	1
183.0801	1
183.0916	3
184.0871	14
185.1075	17
193.0757	1
194.0838	7
197.0948	1
198.1032	4
199.1104	1
207.0916	2
208.0993	2
209.1074	23
210.1027	23
211.1105	8
224.1185	4
226.1341	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014812; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 89
65.0386	30
67.0417	3
67.0543	27
68.0495	14
77.0386	30
79.0543	40
80.0495	23
81.0699	30
82.0652	24
83.0605	5
84.0809	6
91.0543	101
92.0495	77
92.0621	14
93.0574	237
94.0652	23
95.0491	2
104.0494	12
105.0447	11
106.0652	131
107.0604	7
107.073	11
108.0683	30
108.0808	297
109.0761	19
109.0885	9
110.0599	5
115.0543	5
116.0495	36
117.0447	4
117.0573	25
117.0697	4
118.0526	87
118.0652	44
119.0604	122
123.0917	16
124.0758	11
130.0653	4
131.0604	37
132.0683	55
133.0761	154
134.0602	8
140.0491	3
141.0704	3
142.0651	21
143.0604	51
143.0729	4
144.0558	4
144.0808	81
145.0761	29
148.087	3
149.0708	5
151.0865	3
154.0653	4
156.0681	3
157.0761	7
158.0961	7
159.0917	39
165.0704	5
167.0729	22
168.0681	13
168.0809	30
169.0763	16
170.0843	5
171.0921	5
181.0762	7
182.084	10
182.0961	8
183.0788	10
183.0918	17
184.0871	55
185.1075	44
191.0731	3
193.076	22
193.0882	6
194.0838	60
195.0916	3
196.0869	6
197.095	11
198.1025	17
199.1104	7
199.1225	4
207.0917	21
208.0996	19
209.1073	86
210.1026	104
211.1105	23
224.1181	26
226.1341	999

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014813; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 98
53.0385	9
65.0386	153
67.029	21
67.0416	15
67.0542	63
68.0494	61
77.0386	191
79.0542	199
80.0495	71
81.0699	131
82.0651	51
83.0603	10
84.0808	27
89.0386	27
91.0542	376
92.0495	219
92.062	40
93.0573	999
94.0651	67
95.0491	23
96.0444	7
104.0495	50
105.0447	60
106.0651	347
107.0603	12
107.0729	32
108.0682	81
108.0808	505
109.076	31
109.0887	5
110.06	17
115.0542	25
116.0495	107
117.0447	16
117.0573	66
117.0697	6
118.0525	324
118.0651	84
119.0604	300
123.0916	11
124.0757	26
128.0495	14
130.04	11
130.0651	7
131.0604	119
132.0682	177
133.076	175
134.06	18
140.0495	16
141.0696	6
142.0651	41
143.0603	128
143.0729	7
144.0556	19
144.0808	78
145.076	60
148.0871	13
149.071	7
154.0651	12
156.0681	21
157.076	18
159.0917	57
165.0697	16
166.0651	8
167.073	85
168.0682	41
168.0807	57
169.0636	11
169.0761	33
170.0837	16
171.0916	11
180.0804	12
181.076	31
182.0838	43
182.0964	8
183.0791	30
183.0916	37
184.0869	69
185.1073	31
191.0729	15
192.0805	5
193.076	83
193.0885	7
194.0838	126
195.0917	6
196.0867	10
197.0946	18
198.1026	23
199.1102	9
199.1227	5
206.0837	6
207.0916	85
208.0993	39
209.1073	69
210.1025	177
211.1105	27
224.118	62
226.1337	348

NAME: Cyprodinil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1339
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
INCHI: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
INCHIKEY: InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H15N3
RETENTIONTIME: 9.4
IONMODE: Positive
Links: MassBank EA014814; CAS 121552-61-2; KEGG C10914; PUBCHEM CID; INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N; CHEMSPIDER 77885;
Comment: PrecursorMz=226.1339, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 48
77.0386	2
79.0543	2
80.0494	2
91.0541	5
92.0495	5
93.0573	17
94.0651	2
106.0651	20
107.0604	2
108.0682	5
108.0808	63
109.076	12
116.0494	7
117.0573	3
118.0525	5
118.0651	21
119.0603	35
123.0916	19
131.0603	3
132.0682	7
133.076	80
142.0654	2
143.0603	4
144.0808	78
145.0759	7
158.0964	4
159.0917	32
167.0728	1
168.0807	13
169.0762	5
170.0838	1
171.0918	2
182.0965	5
183.0916	8
184.0869	26
185.1073	86
192.0809	2
194.0837	5
196.0867	5
197.0948	11
198.1025	20
199.1232	3
208.099	2
209.1072	58
210.1025	110
211.1103	46
224.118	7
226.1339	999

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 35
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015001; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
69.0336	310
83.0494	2
97.0284	13
111.0441	163
121.0284	16
129.0547	26
137.0598	41
139.039	501
153.0915	6
157.0496	999
161.0602	4
165.0183	146
179.0704	65
183.0289	311
189.0542	6
197.081	39
201.0396	26
207.0653	373

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 15
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015002; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 12
69.0335	85
111.0439	5
137.0596	1
139.039	20
157.0495	20
165.0181	4
179.0704	1
183.0289	8
197.0814	1
201.0401	2
207.0652	11
225.0758	999

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 30
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015003; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 23
69.0335	624
83.0491	2
85.0283	8
97.0287	4
107.0493	5
111.044	207
113.0233	25
123.0075	6
129.0548	9
137.0233	12
139.039	72
141.0182	30
151.0751	3
155.0338	3
157.0495	121
159.0292	5
165.0182	196
179.0704	35
183.0288	169
197.0811	7
201.0393	32
207.0651	86
225.0755	999

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 45
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015004; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 39
69.0335	999
71.0128	10
79.0543	2
81.0334	2
81.0699	2
83.0493	7
85.0284	185
93.0336	4
95.0128	21
97.0284	28
99.0077	29
107.0492	35
109.0285	11
109.065	3
111.0441	662
113.0234	251
121.0284	3
121.0393	4
123.0077	93
123.0442	6
129.0547	16
133.0646	10
137.0234	95
137.0601	12
139.039	66
141.0183	172
151.0753	12
155.034	49
157.0496	98
159.0288	33
161.0594	13
165.0183	534
179.0704	78
183.0289	264
197.0445	4
197.0809	14
201.0392	16
207.0651	53
225.0769	201

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 60
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015005; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 39
57.0337	3
65.0383	4
67.018	5
68.9972	90
69.0335	999
71.0128	58
81.0336	32
83.0492	22
85.0284	621
93.0335	11
95.0128	83
97.0285	40
99.0077	152
105.07	12
107.0492	77
109.0285	38
109.0649	8
111.044	834
113.0233	442
119.049	4
121.0283	9
121.0397	9
123.0077	248
127.0392	8
129.055	7
133.0651	24
137.0234	159
137.0596	16
139.039	34
141.0183	142
151.0386	7
151.0755	13
155.034	72
157.0498	18
159.029	30
161.0602	19
165.0183	270
179.0702	35
183.0289	111

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 75
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015006; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 41
53.002	11
53.0388	9
55.018	8
65.0386	13
67.018	12
68.9972	304
69.0336	918
71.0129	129
79.0545	13
81.0335	80
83.0492	49
85.0285	999
91.0546	19
93.0336	16
95.0129	212
97.0285	59
99.0078	404
103.0543	6
105.0699	31
107.0493	117
109.0285	70
109.0649	5
111.0441	796
113.0235	392
119.049	9
121.0285	12
121.0397	16
123.0078	357
127.0391	10
133.065	35
137.0234	160
137.0593	9
139.0391	12
141.0185	50
151.0397	8
155.034	49
159.0295	13
161.06	16
165.0184	69
179.0695	11
183.0291	29

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 90
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015007; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
53.0022	17
53.0385	14
55.018	7
65.0386	46
67.0179	20
67.0543	10
68.9971	643
69.0335	723
71.0127	281
77.0387	18
79.0543	34
81.0335	150
81.0699	10
83.0491	75
85.0284	999
91.0541	35
93.0334	32
95.0128	373
95.0492	23
97.0285	46
99.0076	664
103.054	16
105.045	8
105.0699	48
107.0491	140
109.0283	69
111.044	602
113.0233	185
115.0547	16
119.0491	8
121.0281	8
121.0396	17
123.0077	342
123.044	17
133.065	25
137.0234	133
155.0341	25
161.0593	12

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 15
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015008; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
69.0335	81
111.0441	4
129.0547	1
139.039	19
157.0496	19
165.0183	4
183.0288	7
197.0809	1
201.0394	1
207.0653	12
225.0758	999

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 30
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015009; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 29
69.0335	662
83.0489	1
85.0284	8
93.0697	1
97.0284	3
107.0492	5
111.044	213
113.0233	26
121.0284	1
123.0076	6
129.0547	11
133.0648	1
137.0233	11
137.0595	2
139.039	68
141.0181	25
151.0754	3
155.0338	7
157.0495	129
159.0288	3
161.0593	3
165.0182	212
179.0703	32
183.0288	163
189.0552	1
197.0806	6
201.0393	32
207.0652	81
225.0758	999

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 45
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015010; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 39
67.0179	1
69.0335	999
71.0127	13
81.0338	3
81.0697	2
83.0491	8
85.0284	167
93.0336	4
95.0127	16
97.0285	21
99.0076	24
105.0697	2
107.0492	30
109.0285	11
109.0647	4
111.044	667
113.0233	228
121.0397	3
123.0077	77
129.0545	10
133.0649	9
137.0233	82
137.0597	11
139.039	53
141.0182	162
151.0753	14
155.0338	48
157.0495	86
159.0289	34
161.0598	12
165.0182	534
179.0702	77
183.0288	259
189.0545	3
197.045	2
197.0806	10
201.0392	14
207.0652	48
225.0757	175

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 60
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015011; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 43
53.0022	3
65.0387	3
67.0176	4
68.9972	79
69.0335	999
71.0128	45
79.0543	3
81.0335	24
81.0699	2
83.0491	19
85.0284	639
91.0543	4
93.0336	11
95.0128	79
97.0284	47
99.0077	154
105.0699	10
107.0492	78
109.0284	35
109.0648	8
111.044	827
113.0233	438
121.0285	9
121.0397	8
123.0077	252
127.0389	8
129.0544	5
133.0648	22
137.0234	167
137.0596	12
139.0389	33
141.0183	153
151.039	5
151.0753	12
155.0339	67
157.0495	27
159.0288	28
161.0598	12
165.0183	280
179.0703	35
183.0288	115
207.0647	4
225.0764	18

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 75
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015012; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 46
53.0021	7
53.0385	4
57.0336	4
65.0386	11
67.0178	12
67.0543	7
68.9971	281
69.0335	835
71.0128	136
79.0542	13
81.0335	83
81.0698	4
83.0491	40
85.0284	999
91.0542	16
93.0335	14
93.0698	4
95.0128	193
97.0284	46
99.0077	384
103.0542	5
105.07	33
107.0491	120
109.0284	58
109.0648	7
111.044	751
113.0233	376
115.0542	6
119.0491	7
121.0284	9
121.0396	19
123.0077	340
123.044	17
127.039	12
133.0647	27
137.0233	155
139.0389	13
141.0182	47
151.0391	5
155.034	41
157.0501	5
159.0288	10
161.0597	15
165.0183	66
179.0701	9
183.0288	26

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 90
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015013; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 41
53.0022	19
53.0386	15
57.0336	7
65.0385	31
67.0178	14
67.0543	11
68.9971	617
69.0335	650
71.0128	238
77.0386	14
79.0542	35
81.0335	110
81.0699	9
83.0492	58
85.0284	999
91.0543	36
93.0335	27
95.0128	320
95.0493	18
97.0284	40
99.0077	646
103.0543	15
105.0445	8
105.0698	42
107.0491	114
109.0284	56
111.044	619
113.0233	192
115.0544	19
119.0492	7
121.0284	7
121.0396	20
123.0077	309
127.0389	9
133.0648	20
137.0233	102
141.0183	7
151.0391	10
155.0338	13
161.06	12
165.0183	9

NAME: Trinexapac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.0757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2
INCHI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
INCHIKEY: InChIKey=DFFWZNDCNBOKDI-KTKRTIGZSA-N
COLLISIONENERGY: 35
FORMULA: C11H12O5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA015014; CAS 104273-73-6; PUBCHEM CID; INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N; CHEMSPIDER 10469309;
Comment: PrecursorMz=225.0757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
69.0336	287
97.0284	13
111.0441	149
121.0284	11
129.0547	27
137.0237	1
137.0598	34
139.039	463
153.0913	5
157.0496	999
161.06	4
165.0184	139
179.0704	64
183.0289	289
189.0548	4
197.0808	31
201.0394	29
207.0653	379

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 35
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015101; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
69.0332	11
111.044	9
139.039	66
157.0862	2
165.0182	46
179.0702	94
183.0291	8
183.1014	4
185.0809	767
207.0652	999
211.06	28
225.0759	13
225.1119	13
235.0962	5

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 15
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015102; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
69.0334	105
111.0438	2
139.039	41
157.0857	2
165.0185	10
179.07	11
185.0808	156
207.0651	222
253.107	999

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 30
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015103; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
69.0335	820
111.0442	69
137.0232	40
139.039	326
151.0752	11
157.0862	12
165.0183	266
179.0702	194
183.0288	66
185.0807	487
207.0652	999
211.0595	16
225.0758	19
225.1112	5
253.1069	655

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 45
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015104; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
69.0335	999
81.0336	5
83.0493	9
85.0285	12
97.0286	6
109.0284	19
111.044	164
113.0232	12
121.0282	6
123.0074	21
137.0233	197
137.0598	32
139.0389	342
141.0184	8
151.0753	40
155.034	35
161.0591	13
165.0182	474
179.0701	283
183.0287	111
185.0806	134
207.065	299
225.076	7

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 60
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015105; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
68.9971	110
69.0335	999
71.0126	5
81.0334	16
83.0491	18
85.0284	48
95.0126	13
97.0282	9
99.0081	6
105.0697	14
107.0494	11
109.0284	43
109.0647	6
111.044	207
113.0235	25
121.0285	10
121.0399	8
123.0077	47
123.0438	10
133.0651	21
137.0233	263
137.06	20
139.0389	227
141.0178	10
151.0756	27
155.0337	56
161.0594	14
165.0183	202
179.0703	102
183.0288	47
185.0809	19
207.0659	34

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 75
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015106; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
68.9971	275
69.0335	999
71.0128	8
81.0335	52
83.0494	24
85.0284	113
95.0129	35
97.0284	14
99.0079	32
105.0703	17
107.049	18
109.0284	46
109.0646	8
111.044	228
113.0232	31
121.0282	16
123.0077	83
123.0442	26
133.0651	18
137.0234	217
139.0391	102
155.0336	46
165.0186	42
179.0704	17
183.0289	15

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 90
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015107; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
65.0386	31
68.997	542
69.0334	999
71.0126	37
79.0541	18
81.0334	78
83.0491	37
85.0284	145
91.0544	19
93.0332	23
95.0126	95
97.028	21
99.0075	82
105.0699	26
109.0285	53
111.0439	201
121.0397	28
123.0075	107
123.0441	21
137.0234	122
139.0392	39
155.0341	22

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 15
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015108; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
69.0335	95
111.0442	2
139.0389	39
165.0181	11
179.0701	6
185.0809	150
207.0652	209
253.1071	999

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 30
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015109; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
69.0335	821
111.0441	56
137.0234	43
137.0595	6
139.0389	311
151.0756	9
157.0858	5
165.0182	280
179.0702	197
183.0287	65
185.0808	453
207.0652	999
211.0597	16
225.0761	17
225.1129	10
253.107	643

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 45
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015110; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
69.0335	999
83.049	11
85.0283	11
109.0284	23
111.044	147
113.0233	12
123.0077	21
123.0442	9
133.0648	7
137.0233	167
137.0598	32
139.039	336
141.0183	9
151.0753	36
155.0341	20
161.0598	11
165.0183	411
179.0702	251
183.0288	106
185.0807	107
207.0652	301
225.0762	8
253.1069	39

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 60
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015111; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 28
68.9971	108
69.0335	999
81.0336	17
83.0493	10
85.0284	44
95.0127	11
97.0283	11
105.0697	13
107.0491	10
109.0283	24
111.044	174
113.0233	30
121.0281	12
121.0394	7
123.0076	50
123.044	9
133.0647	20
137.0232	254
137.0597	34
139.0389	213
151.0753	23
155.0339	64
161.06	13
165.0182	177
179.0701	110
183.0286	44
185.0811	18
207.0655	27

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 75
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015112; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
65.0387	12
68.9971	288
69.0335	999
71.0127	19
81.0336	47
83.049	34
85.0284	104
95.0127	53
97.0285	14
99.0077	29
105.0697	16
107.0491	11
109.0285	40
111.044	224
113.0234	32
123.0076	109
123.0441	19
133.0649	14
137.0232	205
137.0597	20
139.039	95
151.0758	16
155.034	36
165.0182	55
179.07	23

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 90
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015113; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
65.0385	28
68.9971	543
69.0335	999
71.0127	35
79.0541	19
81.0334	84
83.0491	30
85.0283	135
91.0542	17
93.0334	17
95.0127	113
99.0076	74
105.0698	19
107.0489	24
109.0283	43
111.044	198
123.0076	103
123.0439	15
137.0232	109
139.0388	59
155.0338	24

NAME: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.1071
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
INCHI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
INCHIKEY: InChIKey=RVKCCVTVZORVGD-QXMHVHEDSA-N
COLLISIONENERGY: 35
FORMULA: C13H16O5
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA015114; CAS 95266-40-3; PUBCHEM CID; INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N; CHEMSPIDER 83439;
Comment: PrecursorMz=253.1071, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
69.0335	7
111.044	6
139.0389	51
165.0182	42
179.0702	78
183.0288	7
183.1011	2
185.0809	794
207.0652	999
211.0599	21
225.0756	8
225.112	10
235.0966	3

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 35
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015401; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
116.0491	87
206.081	455
222.0906	144
238.1232	54
267.1011	999
282.112	519

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 15
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015402; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
116.0496	881
131.0728	224
132.0812	334
162.0909	297
222.091	999
235.0761	144
238.1219	380
250.0857	167
254.1171	137
282.1128	472

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 30
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015403; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
116.0494	563
131.0729	540
132.0809	348
146.0606	75
162.0914	137
222.091	999
223.0995	244
235.0747	217

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 45
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015404; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
116.0493	999
131.0729	998
132.0805	462
146.0601	197
194.0969	264
222.0909	983
223.0989	222

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 60
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015405; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
116.0493	838
131.0729	999
194.0962	238
222.0906	156

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 75
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015406; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
89.0384	449
91.0541	244
116.0491	999
117.0569	334
118.0648	278
130.065	379
131.0727	683
165.0693	168
178.077	146
194.0956	238

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 90
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015407; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
89.0384	717
91.0546	530
116.0494	999
117.0573	338
118.0647	496
130.065	607
131.0733	618
165.0703	247

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 15
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015408; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 12
116.0493	932
131.0727	267
132.0807	544
162.0912	439
206.0814	218
222.0911	999
223.0991	140
235.0754	161
238.1227	322
250.086	160
267.1008	532
282.1122	401

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 30
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015409; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
116.0494	656
118.0654	117
131.0728	731
132.0806	516
162.0911	187
194.0963	180
222.0911	999
223.0994	146
235.0751	305
238.1225	157
254.1164	104
267.1023	136

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 45
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015410; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
91.054	158
116.0494	863
118.0651	266
131.0728	999
132.0806	566
222.0908	903
223.0992	344
235.0753	293

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 60
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015411; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
116.0493	999
118.0648	205
131.0729	875
194.0962	282
222.0911	391

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 75
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015412; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
89.0384	365
116.0493	863
117.0572	399
118.065	322
130.065	409
131.0729	999
194.0962	391

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 90
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015413; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
89.0385	916
91.0542	390
116.0493	999
117.0572	378
118.065	519
130.065	640
131.0728	415
165.0696	282
178.0773	356

NAME: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
INCHI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
INCHIKEY: InChIKey=ZOTBXTZVPHCKPN-HTXNQAPBSA-N
COLLISIONENERGY: 35
FORMULA: C18H19NO4
RETENTIONTIME: 12.5
IONMODE: Positive
Links: MassBank EA015414; CAS 143390-89-0; KEGG C11017; PUBCHEM CID; INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N; CHEMSPIDER 4813314;
Comment: PrecursorMz=314.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
116.0496	55
206.0808	371
222.0909	147
267.101	999
282.1119	477

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015601; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
92.0493	22
108.0443	33
156.0114	999
188.0375	34
199.0171	10

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015602; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
65.0383	5
68.0494	3
92.0494	155
108.0443	233
156.0114	999
188.0372	8
199.0164	2
231.0433	272

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015603; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
65.0385	17
68.0494	8
92.0494	230
108.0443	373
156.0113	999
231.0433	7

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015604; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
65.0386	131
68.0495	57
78.0338	8
79.0179	8
80.0496	7
92.0495	680
93.0577	6
96.0446	14
108.0444	999
110.0601	21
120.0558	12
156.0114	933

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015605; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
65.0385	258
68.0494	86
78.034	8
79.0182	6
80.0495	12
92.0495	957
93.0574	14
96.0442	17
108.0443	999
110.06	83
120.0556	18
156.0113	213

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015606; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
65.0385	420
68.0495	47
79.0182	5
80.0495	43
92.0495	999
93.0571	10
96.0443	8
108.0443	716
110.06	110
120.0556	7
156.0108	25

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015607; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
65.0386	858
66.034	6
68.0495	22
80.0495	165
92.0495	999
93.0573	20
96.0446	8
108.0444	712
110.06	120
120.056	8

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015608; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
65.0385	5
68.0494	1
80.0495	1
92.0494	143
108.0444	227
120.0556	2
156.0114	999
188.0376	9
199.0175	2
231.0433	266

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015609; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
65.0385	13
68.0495	5
92.0495	233
108.0444	378
110.0599	2
120.0556	3
156.0115	999
231.0436	6

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015610; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
65.0385	129
68.0494	55
79.0176	3
80.0494	14
92.0494	683
93.0572	9
96.0445	15
108.0443	999
110.06	23
120.0555	13
156.0114	949

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015611; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
65.0385	258
68.0494	84
78.0337	8
79.018	7
80.0495	12
92.0495	938
93.0572	8
96.0444	15
108.0444	999
110.06	79
120.0555	21
156.0114	200

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015612; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
65.0385	438
68.0494	44
78.0337	7
80.0494	38
92.0494	999
93.0573	13
96.0443	8
108.0443	758
110.06	117
120.0553	8
156.0112	12

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015613; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
65.0386	875
66.0338	4
68.0494	17
80.0494	148
92.0495	999
93.0573	16
108.0444	679
110.06	102
120.0557	6

NAME: Asulam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.0434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
INCHIKEY: InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H10N2O4S1
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA015614; CAS 3337-71-1; PUBCHEM CID; INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N; CHEMSPIDER 17707;
Comment: PrecursorMz=231.0434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
92.0494	16
108.0443	25
156.0114	999
188.0375	28
199.0171	8

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015701; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
68.0243	1
86.0349	2
96.0555	6
100.0509	3
114.0662	16
128.0816	2
138.1028	8
142.0725	10
170.1038	999
184.1194	5
212.1513	50

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015702; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
212.1505	999

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015703; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
170.1035	76
212.1505	999

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015704; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
57.0446	2
68.0242	10
71.0601	3
75.0552	5
85.0763	4
86.0352	3
96.0556	30
100.0506	28
114.0663	19
128.0817	14
138.1029	10
142.0725	24
170.1038	790
180.1244	2
184.1193	3
212.1506	999

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015705; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
57.0446	28
68.0243	70
69.0083	47
71.0604	23
75.0553	54
82.0402	4
83.0239	5
85.076	27
86.0348	34
96.0556	96
97.0397	22
100.0506	157
114.0662	93
128.0819	78
138.0774	11
138.1024	6
142.0723	123
168.0874	4
170.1037	999
180.1243	4
212.1504	284

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015706; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
57.0447	147
58.0286	22
68.0243	293
69.0083	264
71.0603	106
75.0553	259
82.04	22
83.0239	34
85.0761	128
86.0349	165
96.0556	281
97.0396	85
99.0664	30
100.0505	667
114.0662	233
128.0818	275
138.0773	44
142.0723	321
153.0763	9
168.0883	12
170.1036	999
212.1505	50

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015707; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
57.0447	298
58.0287	66
68.0243	638
69.0083	445
71.0604	123
75.0553	312
82.04	47
83.024	62
85.0761	116
86.0349	243
96.0556	239
97.0397	96
99.0662	21
100.0506	999
114.0662	153
128.0819	193
138.0778	30
142.0723	269
170.1035	255

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015708; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
170.1033	4
212.1505	999

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015709; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
170.1037	74
212.1507	999

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015710; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
57.0446	3
68.0243	13
75.0552	5
85.076	6
86.0349	2
96.0557	30
97.0401	1
100.0506	28
114.0662	18
128.0819	14
138.0773	3
138.1026	7
142.0724	20
142.0971	2
170.1038	741
212.1507	999

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015711; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
57.0447	24
58.0287	3
68.0243	55
69.0083	45
71.0604	18
75.0553	50
82.04	4
83.0239	5
85.076	24
86.0349	30
96.0556	92
97.0397	20
99.0663	3
100.0506	153
113.0822	3
114.0662	86
128.0819	73
138.0774	13
138.1026	4
142.0723	127
170.1037	999
184.1193	3
212.1506	249

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015712; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
57.0447	142
58.0287	22
68.0243	318
69.0083	290
71.0603	95
75.0553	246
82.0399	11
83.024	34
85.0509	9
85.076	109
86.0349	165
96.0556	258
97.0397	84
99.0666	19
100.0506	705
113.0822	14
114.0662	248
128.0818	224
138.0774	53
142.0723	328
168.0883	13
170.1036	999
212.1502	49

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015713; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
57.0447	266
58.0287	46
68.0243	625
69.0083	453
71.0604	138
75.0553	341
82.0399	34
83.024	58
85.0509	25
85.076	105
86.0349	231
96.0556	270
97.0396	90
99.0665	21
100.0505	999
114.0662	182
128.0818	195
138.0773	34
142.0722	223
153.077	16
168.0874	8
170.1036	255

NAME: Atraton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COc1nc(NCC)nc(NC(C)C)n1
INCHI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=PXWUKZGIHQRDHL-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17N5O
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA015714; CAS 1610-17-9; PUBCHEM CID; INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N; CHEMSPIDER 14620;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
86.0349	2
96.0556	5
100.0505	4
114.0661	14
128.0818	2
138.1026	6
142.0723	10
142.0973	1
170.1037	999
184.1191	3
212.1505	36

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016001; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
60.0444	18
88.0393	7
159.9716	532
160.9797	6
182.0243	999
187.9664	130
216.9934	22
218.0009	38

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016002; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
60.0444	6
62.06	15
88.0394	4
159.9715	49
160.9789	7
182.0243	67
187.966	3
249.0193	999

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016003; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
60.0443	84
62.06	100
88.0391	7
132.9602	18
159.9715	999
160.9793	145
174.9955	5
182.0241	826
187.9667	18
216.9927	97
218.0001	23
249.0189	798

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016004; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
60.0444	38
62.06	43
123.9942	5
125.0029	11
132.9606	46
153.0216	17
159.9716	999
160.9793	252
174.995	5
181.0167	7
182.0242	582
187.9672	8
216.993	73
249.0197	26

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016005; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
60.0444	30
62.0599	23
123.995	31
125.0026	114
132.9606	307
153.0214	121
159.9716	999
160.9793	447
165.0215	14
173.9869	5
174.9946	6
181.0165	77
182.0241	425
216.9926	55

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016006; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
60.0444	29
123.9947	106
125.0026	476
126.0108	13
127.0184	14
132.9606	999
133.968	14
142.0046	18
153.0214	372
159.9716	829
160.9794	827
165.0214	23
167.0007	17
173.9876	10
181.0162	195
182.0242	274
216.993	63

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016007; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
60.0444	16
63.023	6
72.9838	31
82.9449	12
90.0338	44
98.9996	31
106.9448	7
118.053	9
119.0606	7
123.9947	69
125.0026	503
126.0103	59
132.9606	999
133.9683	33
142.0061	14
153.0213	339
159.9715	228
160.9793	537
163.0053	16
165.0218	17
167	8
173.9872	14
181.0163	94
182.0243	57
201.9687	9
216.9921	21

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016008; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
60.0444	4
62.06	17
88.0391	3
132.9606	2
159.9715	50
160.9792	5
182.0241	61
187.9665	3
216.992	1
218.0004	2
249.0193	999

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016009; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
60.0443	72
62.06	102
88.0394	13
159.9716	999
160.9793	133
182.0242	810
187.9667	10
216.993	77
218.0006	20
249.0191	747

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016010; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
60.0443	34
62.06	42
123.9946	7
125.0025	15
132.9605	51
153.0212	13
159.9716	999
160.9793	254
181.0163	14
182.0242	591
187.9666	5
216.9929	63
249.0194	28

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016011; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
60.0443	20
62.06	17
123.9948	34
125.0026	121
132.9606	279
153.0214	92
159.9715	999
160.9793	442
165.022	12
173.9867	6
181.0163	72
182.0241	413
216.9928	65

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016012; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
60.0442	24
62.0599	14
98.9996	10
119.0604	8
123.9948	114
125.0026	441
126.0105	15
132.9606	999
133.9681	8
142.0051	17
153.0213	349
159.9714	781
160.9793	780
165.0212	20
167.0009	15
181.0163	186
182.024	227
216.9927	73

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016013; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
60.0443	11
63.0228	7
72.9839	24
82.9449	12
90.0338	32
98.9995	22
106.9449	9
118.0525	6
123.9948	64
125.0026	479
126.0104	42
127.0182	8
132.9606	999
133.9683	41
142.0054	10
153.0213	332
159.9715	199
160.9793	557
163.0055	10
165.0213	16
167.0005	13
173.987	11
181.0162	80
182.0239	46
201.9696	5
216.9925	23

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA016014; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
60.0443	14
88.0393	9
159.9715	548
160.9795	6
182.0241	999
187.9663	118
216.9928	24
218.0007	33

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016101; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
72.0444	999
199.0637	32

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016102; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
72.0443	67
199.0634	999

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016103; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
72.0444	373
154.0056	4
199.0635	999

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016104; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
56.013	3
72.0444	999
126.0105	41
154.0053	33
199.0629	339

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016105; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
72.0444	999
126.0104	141
154.0054	38

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016106; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
56.013	3
72.0444	999
90.0341	4
98.9995	12
126.0105	207
139.0057	11
154.0054	19

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016107; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
72.0444	999
90.0338	7
98.9994	48
110.9996	4
126.0104	196
139.0055	28
154.0054	6

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016108; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
72.0443	66
199.0633	999

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016109; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
72.0444	374
126.0104	3
154.005	5
199.0633	999

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016110; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
56.0129	2
72.0444	999
126.0105	50
154.0054	38
199.0634	381

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016111; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
56.013	1
72.0444	999
98.9996	2
126.0104	124
154.0053	34
199.0633	31

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016112; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
72.0444	999
90.0336	3
98.9996	17
126.0105	213
139.0056	8
154.0054	17

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016113; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
56.013	3
72.0444	999
90.0338	5
98.9996	53
110.9993	3
126.0105	200
139.0057	25
154.0054	4

NAME: Monuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 199.0633
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
INCHI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
INCHIKEY: InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H11ClN2O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA016114; CAS 150-68-5; CHEBI 38214; PUBCHEM CID; INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N; CHEMSPIDER 8470;
Comment: PrecursorMz=199.0633, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
72.0444	999
199.0628	5

NAME: Bisphenol A; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.1223
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
INCHI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H16O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA016301; CAS 80-05-7; CHEBI 33216; KEGG C13624; PUBCHEM CID; INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N; CHEMSPIDER 6371;
Comment: PrecursorMz=229.1223, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
95.0853	599
159.1163	868
169.0863	469
201.0794	999

NAME: Bisphenol A; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.1223
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
INCHI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H16O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA016303; CAS 80-05-7; CHEBI 33216; KEGG C13624; PUBCHEM CID; INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N; CHEMSPIDER 6371;
Comment: PrecursorMz=229.1223, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
81.0696	76
95.0855	114
201.079	188
229.1215	999

NAME: Bisphenol A; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.1223
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
INCHI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H16O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA016308; CAS 80-05-7; CHEBI 33216; KEGG C13624; PUBCHEM CID; INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N; CHEMSPIDER 6371;
Comment: PrecursorMz=229.1223, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
109.1014	34
201.0793	27
229.1217	999

NAME: Bisphenol A; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.1223
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
INCHI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H16O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA016309; CAS 80-05-7; CHEBI 33216; KEGG C13624; PUBCHEM CID; INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N; CHEMSPIDER 6371;
Comment: PrecursorMz=229.1223, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
95.0856	91
147.117	70
219.09	119
229.1216	999

NAME: Bisphenol A; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.1223
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
INCHI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H16O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA016310; CAS 80-05-7; CHEBI 33216; KEGG C13624; PUBCHEM CID; INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N; CHEMSPIDER 6371;
Comment: PrecursorMz=229.1223, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
81.0698	730
95.0854	999
109.1015	624
219.0899	422
229.1218	447

NAME: Bisphenol A; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.1223
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
INCHI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H16O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA016312; CAS 80-05-7; CHEBI 33216; KEGG C13624; PUBCHEM CID; INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N; CHEMSPIDER 6371;
Comment: PrecursorMz=229.1223, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
81.07	958
95.0855	999

NAME: Bisphenol A; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.1223
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
INCHI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIKEY: InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H16O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA016314; CAS 80-05-7; CHEBI 33216; KEGG C13624; PUBCHEM CID; INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N; CHEMSPIDER 6371;
Comment: PrecursorMz=229.1223, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
95.0852	481
109.1011	489
147.1165	510
159.1167	999
169.0859	686

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016601; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
65.0384	1
92.0494	3
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016602; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
120.0557	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016603; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
65.0386	2
92.0495	1
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016604; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
65.0385	5
92.0495	7
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016605; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
65.0385	36
92.0494	47
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016606; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
65.0385	151
92.0494	131
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016607; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
65.0386	429
66.0339	3
92.0495	243
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016608; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
92.0498	4
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016609; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
65.0384	1
92.0497	1
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016610; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
65.0385	7
92.0494	7
120.0556	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016611; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
65.0385	37
92.0494	53
120.0555	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016612; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
65.0385	164
66.0336	1
92.0494	137
120.0555	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016613; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
65.0386	424
66.0338	3
92.0495	232
120.0555	999

NAME: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 120.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(nn[nH]1)cccc2
INCHI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
INCHIKEY: InChIKey=QRUDEWIWKLJBPS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H5N3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA016614; CAS 95-14-7; PUBCHEM CID; INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N; CHEMSPIDER 6950;
Comment: PrecursorMz=120.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
92.0494	4
120.0556	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016701; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
77.0387	7
79.0542	24
106.0651	28
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016702; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
134.0714	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016703; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
77.0386	1
79.0543	1
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016704; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
77.0384	4
79.0543	14
106.0653	19
134.0715	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016705; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
77.0386	50
79.0543	87
80.0492	2
89.0384	1
95.0489	2
104.0492	1
105.0448	7
106.0652	82
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016706; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
53.0386	4
65.0384	1
66.0466	2
67.0417	4
77.0386	210
78.0339	5
79.0543	292
80.0495	10
89.0386	8
91.0418	7
95.0492	17
96.0443	7
104.0494	2
105.0448	52
106.0652	170
134.0714	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016707; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
53.0385	21
63.0227	3
65.0387	6
66.0464	10
67.0417	19
77.0386	737
78.0338	20
78.0464	10
79.0542	662
80.0494	36
81.0331	6
89.0386	32
91.0417	39
95.0492	83
96.0445	14
104.0495	10
105.0447	184
106.0651	288
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016708; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
79.0544	1
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016709; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
79.0544	1
106.0651	2
134.0714	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016710; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
77.0384	4
79.0542	13
106.0651	18
134.0714	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016711; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
77.0386	48
78.0337	1
78.0463	1
79.0543	92
80.0495	2
89.0385	2
95.0491	2
105.0447	10
106.0652	85
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016712; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
53.0386	6
66.0464	2
67.0417	2
77.0386	215
78.034	3
79.0543	301
80.0495	10
89.0386	9
91.0417	6
95.0492	19
96.0445	6
104.0492	3
105.0447	52
106.0652	178
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016713; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
53.0386	16
63.023	3
65.0386	5
66.0464	11
67.0417	16
77.0386	701
78.0339	13
78.0464	3
79.0543	671
80.0495	32
81.0335	3
89.0386	26
91.0417	39
95.0492	73
96.0444	16
104.0494	7
105.0448	177
106.0652	288
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cc(C)cc2)nn[nH]1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7N3
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA016714; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
77.0387	3
79.0542	20
106.0652	26
134.0713	999

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016901; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
74.06	40
98.0964	43
116.1069	215
145.0648	123
152.0695	3
162.0913	106
164.0705	18
173.0596	46
178.0862	29
180.1019	58
190.0863	939
204.1382	32
207.1126	40
208.0968	350
222.1493	5
225.1234	999
232.1331	32
249.1594	78
250.1436	94

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016902; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
267.1704	999

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016903; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
56.0495	2
72.0807	4
74.0599	11
98.0963	8
116.1068	21
145.0651	6
162.0915	5
178.0859	3
190.086	44
207.1123	2
208.0969	12
225.1229	58
249.1594	9
250.1437	1
267.1705	999

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016904; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
56.0495	94
58.0651	17
72.0808	156
74.06	383
91.054	8
98.0964	208
107.049	10
116.107	328
119.0492	14
121.0648	28
133.0647	54
145.0648	434
147.0441	24
147.0808	10
152.0706	28
162.0914	108
163.0754	20
164.0705	99
173.0596	73
178.0862	226
180.1025	18
190.0862	764
204.1377	18
208.0966	194
225.1231	288
249.16	31
250.1444	11
267.1703	999

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016905; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 31
56.0494	163
58.0651	25
72.0807	190
74.06	410
84.0805	8
91.0541	39
93.0699	41
98.0963	161
100.112	15
105.07	21
106.065	11
107.0491	51
116.1069	206
117.0577	8
117.0697	22
119.049	68
121.0647	128
122.0597	22
133.0648	264
134.0598	25
145.0647	999
147.044	72
152.0703	31
162.0663	49
162.091	81
163.0752	38
164.0705	144
173.0596	77
178.086	210
190.086	287
208.0966	53

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016906; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
56.0494	178
58.0651	28
72.0807	115
74.06	316
77.0388	15
79.0542	29
84.0808	11
89.0385	31
91.0541	116
93.0697	93
98.0964	63
100.1119	17
105.0699	52
106.065	67
107.0491	133
116.0497	23
116.1068	76
117.0334	23
117.0699	86
119.0492	112
121.0648	138
122.06	31
131.0491	11
133.0648	458
134.0601	121
136.0763	13
145.0647	999
147.0439	60
152.0698	9
155.0611	9
162.0661	97
162.0913	22
163.0759	17
164.0709	53
173.0589	17
178.0859	42
190.087	28

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016907; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
56.0494	249
58.0651	57
72.0808	87
74.06	296
77.0387	71
79.0543	115
84.0812	19
89.0385	237
91.0542	363
93.0698	127
98.0967	24
103.0542	41
105.0443	14
105.0698	191
106.0651	211
107.0491	388
115.0543	172
116.0492	69
116.1068	22
117.0334	58
117.0697	213
119.0491	140
121.0645	104
131.0485	22
133.0648	560
134.0601	175
145.0647	999
147.0445	35
155.0599	41
162.0663	60
164.0703	17
267.1714	18

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016908; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
267.1703	999

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016909; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
56.0495	2
72.0808	4
74.0601	10
98.0964	8
116.107	24
145.0648	6
162.0913	4
164.0707	2
173.06	2
178.0862	5
190.0862	46
204.138	1
207.1121	2
208.0967	11
225.1234	62
249.1596	10
250.1439	1
267.1706	999

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016910; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 32
56.0494	103
58.0651	18
72.0808	150
74.0601	355
84.0808	5
91.0543	7
98.0964	183
107.0491	12
116.107	349
119.049	17
121.0648	27
122.0602	4
133.0648	50
145.0648	433
147.044	23
152.0705	25
161.0596	5
162.0913	101
163.0751	25
164.0706	112
173.0597	73
178.0862	225
180.1017	16
190.0862	764
204.138	15
207.1126	11
208.0968	214
225.1233	301
232.1329	7
249.1596	34
250.1437	11
267.1704	999

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016911; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
56.0494	169
58.0651	20
72.0808	174
74.06	380
84.0807	10
91.0542	40
93.0698	29
98.0964	154
100.112	17
105.0698	20
106.0651	13
107.0491	62
116.1069	181
117.0698	30
119.0491	56
121.0647	132
122.06	21
131.0492	10
133.0647	292
134.06	29
136.0753	10
144.0808	4
145.0648	999
147.0439	69
147.0805	10
152.0705	30
161.0594	13
162.0662	50
162.0913	71
163.0753	28
164.0705	139
173.0596	71
178.0861	201
190.0862	296
204.1377	5
208.0967	44
225.1239	24
267.1699	43

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016912; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 40
56.0494	181
58.0651	25
72.0807	108
74.06	283
77.0385	17
79.0541	32
84.0807	13
89.0384	32
91.0542	115
93.0698	81
98.0963	54
100.1121	28
103.0543	9
105.0698	68
106.065	68
107.049	130
115.0541	27
116.0494	21
116.1069	74
117.0333	18
117.0697	88
119.049	105
121.0647	142
122.0599	21
131.0491	9
133.0647	434
134.0599	117
144.0808	6
145.0647	999
147.0439	69
147.0802	11
152.0706	16
155.0602	11
162.066	86
162.0909	23
163.0754	16
164.0705	42
173.0593	21
178.0859	36
190.0861	36

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016913; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 36
56.0494	228
58.0651	29
72.0807	85
74.06	282
77.0385	58
79.0542	109
84.0806	17
89.0385	213
91.0542	353
93.0698	125
98.0964	31
100.112	27
103.0542	38
105.0446	15
105.0698	175
106.0651	201
107.0491	418
115.0542	195
116.0494	63
116.1069	11
117.0334	58
117.0574	20
117.0698	227
119.0491	122
121.0647	106
122.0599	37
131.0491	30
133.0647	517
134.0599	170
144.0806	15
145.0647	999
147.0439	51
155.0603	27
162.066	66
162.0914	12
190.087	17

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H22N2O3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA016914; CAS 29122-68-7; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
74.06	39
98.0964	38
116.107	223
133.0649	2
145.0647	108
152.0704	2
162.0913	95
163.0754	3
164.0705	18
173.0596	43
178.0861	29
180.1018	52
190.0863	921
204.1382	25
207.1127	36
208.0968	348
222.1487	5
225.1234	999
232.1331	23
249.1596	72
250.1436	94

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017001; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
176.1302	4
213.0702	3
255.1164	999

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017002; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
176.1303	4
213.0688	21
255.1166	999
273.1272	705

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017003; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
106.0654	1
133.0761	23
134.0837	4
176.1308	35
198.0584	1
213.0694	345
255.1164	999
273.1268	25

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017004; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
106.065	28
107.0729	14
116.0496	3
117.0573	7
118.0651	9
119.06	3
132.0678	3
133.076	487
134.0838	145
161.1076	2
175.1231	7
176.1307	226
198.0583	4
213.0693	999
255.1161	344

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017005; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
79.0541	5
106.0651	132
107.0729	68
116.0496	16
117.0572	22
118.0651	35
119.0602	11
132.0685	10
133.0761	999
134.0839	357
161.1065	4
175.1225	3
176.1307	150
213.0693	267
255.1172	15

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017006; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
79.0543	19
92.0492	2
93.0574	12
106.0652	289
107.073	182
116.0496	34
117.0573	59
118.0526	2
118.0651	53
119.0604	25
132.0683	46
133.0761	999
134.0595	15
134.0839	226
144.0558	13
176.1308	31
213.0699	24
255.1223	6

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017007; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
77.0385	9
79.0542	63
80.0495	12
81.0573	8
89.0385	7
92.0495	10
93.0574	19
106.0652	631
107.073	327
116.0495	87
117.0573	102
118.0525	9
118.0651	87
119.0602	52
132.0683	101
133.0761	999
134.0601	33
134.0838	99
144.0555	25
161.1071	4
176.13	6
255.1212	21

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017008; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
133.0752	3
176.1305	3
213.0687	19
255.1164	999
273.1269	712

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017009; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
106.0651	1
133.0759	20
134.0835	5
176.1307	35
198.058	1
213.0693	349
255.1162	999
273.1262	17

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017010; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
106.065	30
107.0729	14
116.0496	2
117.0572	8
118.0651	10
119.0602	3
132.0676	1
133.076	505
134.0838	152
161.964	1
175.1229	6
176.1308	239
198.0584	5
213.0693	999
255.1162	341

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017011; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
79.0542	5
93.0573	2
106.0652	130
107.073	68
116.0495	14
117.0573	24
118.0652	32
119.0604	13
132.0682	14
133.0761	999
134.0839	351
144.056	3
161.1073	5
175.1232	8
176.1308	172
198.0584	1
213.0693	288
255.116	14

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017012; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
77.0387	2
79.0543	17
80.0495	2
92.0495	2
93.0573	8
106.0652	315
107.073	180
116.0495	34
117.0573	56
118.0651	52
119.0604	32
119.0729	3
132.0681	43
133.0761	999
134.0599	17
134.0838	210
144.0555	13
161.1075	2
161.9645	2
175.1232	3
176.1308	36
213.0691	26

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017013; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
77.0385	8
79.0542	60
80.0495	13
81.0573	6
89.0386	8
92.0494	9
93.0573	14
106.0652	631
107.073	366
116.0495	73
117.0573	95
118.0526	9
118.0651	73
119.0604	50
119.0729	3
132.0682	100
133.0761	999
134.06	28
134.0838	97
144.0556	22
161.1077	3
172.9781	2
213.0692	4

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H20N2O3S
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA017014; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
176.1301	2
213.0689	3
255.1164	999

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017101; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
86.0964	45
90.055	8
98.0964	171
116.107	819
129.0697	26
132.1018	66
141.0699	54
155.0854	34
157.0647	336
165.0698	18
171.0808	4
183.0805	999
200.1076	15
218.1175	241
225.1268	7
242.1538	76

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017102; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
116.1068	1
260.1646	999

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017103; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
56.0494	6
58.065	10
72.0807	11
74.0599	12
86.0964	7
98.0964	26
116.1069	88
145.0643	1
157.0647	24
183.0803	67
218.1174	26
242.154	5
260.1647	999

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017104; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 21
56.0494	175
58.0651	228
72.0807	263
74.06	402
86.0964	56
98.0964	454
100.1121	47
116.1069	999
129.0699	33
132.1016	16
141.0697	58
143.0492	23
145.0649	70
153.0702	20
155.0854	230
157.0647	434
165.0699	65
171.0798	15
183.0803	913
218.1174	124
260.1645	887

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017105; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
56.0494	420
58.0651	352
72.0808	491
74.0601	828
84.0805	55
86.0965	27
98.0964	419
100.1121	230
115.0542	51
116.1069	881
128.062	17
129.0698	273
141.07	102
143.0485	60
144.0567	17
145.0648	222
153.0697	127
155.0604	55
155.0855	999
157.0647	741
165.0698	279
168.057	75
171.0807	54
183.0804	724

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017106; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
56.0494	492
58.0651	395
72.0807	393
74.06	692
84.0808	60
98.0964	189
100.112	302
115.0542	149
116.1069	345
117.07	57
128.0618	103
129.0698	645
141.0696	104
143.0858	18
144.0571	30
145.0647	224
153.0697	279
154.0774	75
155.0602	327
155.0855	999
157.0646	541
165.0696	328
168.0567	100
183.0801	129

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017107; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
56.0494	552
58.0651	404
72.0808	283
74.0601	579
77.0383	26
84.0808	96
98.0964	51
100.112	274
103.0545	55
115.0542	376
116.1068	87
117.0699	115
127.0543	77
128.062	504
129.0698	928
141.0701	99
144.0564	43
145.0646	177
153.0698	470
154.0776	225
155.0603	999
155.0855	523
157.0645	221
165.0698	359
168.057	134

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017108; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
116.1068	1
260.1646	999

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017109; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
56.0494	5
58.0651	9
72.0808	10
74.0601	11
86.0964	9
98.0964	26
116.107	91
129.0696	1
132.1021	3
141.0701	2
155.0857	3
157.0648	21
165.0699	1
183.0804	72
218.1176	28
242.1537	5
260.1647	999

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017110; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
56.0494	158
58.0651	183
72.0807	233
74.06	380
84.0807	7
86.0964	51
98.0964	358
100.112	62
116.1069	999
129.0698	42
141.0697	47
143.049	25
145.0647	62
153.07	25
155.0854	224
157.0647	427
165.0696	67
168.0566	14
171.0805	19
183.0803	906
218.1174	125
260.1639	748

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017111; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
56.0494	451
58.0651	416
72.0807	537
74.06	957
84.0809	37
86.0963	36
98.0964	427
100.112	237
115.0541	49
116.1069	873
117.0699	14
128.0619	16
129.0698	271
141.0697	95
143.049	66
143.0853	14
144.0572	22
145.0647	208
153.0698	161
154.0774	23
155.0854	999
157.0647	788
165.0697	273
168.0566	80
171.08	41
182.0724	19
183.0803	679

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017112; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
56.0494	545
58.0651	362
72.0807	388
74.06	757
84.0807	79
98.0963	165
100.1119	285
103.0544	19
115.0541	181
116.1069	332
117.0696	73
128.0619	97
129.0697	677
141.0698	127
143.049	46
145.0646	242
153.0697	331
154.0776	103
155.0602	296
155.0854	999
157.0647	505
165.0697	361
168.0568	84
182.0719	35
183.0803	164

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017113; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 28
56.0494	574
58.0651	411
72.0807	296
74.06	485
77.0386	19
84.0807	78
98.0964	58
100.112	204
103.0542	68
115.0541	352
116.1069	98
117.0697	131
127.0542	35
128.0619	430
129.0698	999
141.0697	101
143.0488	21
144.0567	23
145.0647	151
153.0697	471
154.0776	194
155.0602	902
155.0854	562
157.0647	212
165.0697	391
168.0568	110
182.0723	21
183.0805	30

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H21NO2
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA017114; CAS 525-66-6; CHEBI 8499; KEGG C07407; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
86.0964	32
90.0549	7
98.0964	162
116.107	799
129.0698	19
132.1018	60
141.0697	52
145.0645	5
153.0701	5
155.0854	34
157.0648	333
165.0697	13
168.0569	3
183.0804	999
200.1068	17
218.1174	196
225.1272	14
242.1537	68

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017201; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
98.0964	132
116.107	927
121.0647	169
131.0858	20
133.0647	78
135.0806	12
159.0805	315
161.0961	68
163.1117	28
165.0907	33
176.107	161
177.091	90
191.1067	999
194.1176	148
201.1279	14
218.1538	470
226.1437	287
233.1546	13
250.1801	178

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017202; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
268.191	999

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017203; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
72.0808	13
74.0601	15
98.0965	18
116.107	52
121.0647	13
133.0652	4
159.0806	9
176.1069	9
177.0908	5
191.1069	37
194.1181	5
218.1543	15
226.1432	25
250.1806	13
268.1904	999

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017204; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
56.0495	126
58.0651	31
72.0808	274
74.0601	416
93.0696	8
98.0964	372
100.1125	10
105.0699	31
116.107	620
121.0648	331
131.0856	43
133.0648	321
135.0808	12
141.0699	10
147.0805	43
148.0756	62
159.0805	396
161.0958	23
163.1119	17
165.091	90
169.0758	8
176.107	153
177.0909	93
179.1066	21
191.1067	394
194.1175	43
218.1539	70
226.1438	122
250.1797	38
268.1904	999

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017205; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
56.0494	308
58.0652	72
72.0807	466
74.06	784
84.0806	30
91.0546	66
93.0699	41
98.0963	337
103.0542	80
105.07	212
116.1069	538
119.0853	34
121.0647	608
129.0698	40
131.0855	184
133.0647	999
135.0809	71
141.0701	41
144.057	53
147.0804	76
148.0754	175
159.0802	541
163.0866	145
165.0907	86
176.1068	93
177.0911	89
191.1069	116

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017206; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
56.0495	421
58.065	106
72.0807	360
74.06	833
77.0383	73
79.0541	145
91.0541	369
98.0963	160
103.0542	725
105.07	602
115.0547	124
116.1068	221
121.0648	841
131.0857	213
133.0649	999
135.0804	177
148.0759	235
159.0806	232
163.0863	334

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017207; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
53.0383	29
56.0494	314
58.0651	80
72.0807	146
74.0601	386
77.0386	215
79.0542	259
84.0807	45
91.0542	443
93.0699	159
98.0964	41
100.1121	62
103.0542	999
104.0619	28
105.0446	52
105.0698	577
107.0496	42
115.0539	83
116.0623	81
116.1065	23
119.0856	25
120.0575	24
121.0647	457
129.07	52
131.0486	27
131.0854	71
133.0648	312
135.0807	52
144.0568	128
148.0761	94
159.0801	21
163.0861	78

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017208; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
268.1909	999

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017209; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
56.0494	2
72.0808	10
74.06	15
98.0964	16
116.107	54
121.0648	11
133.0647	3
159.0804	13
165.0912	3
176.107	12
177.0911	6
191.1066	35
194.1177	5
218.154	14
226.1438	22
250.18	13
268.191	999

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017210; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 35
56.0495	116
58.0652	40
72.0808	247
74.0601	401
91.0539	13
98.0965	355
105.0699	29
107.0853	5
116.1071	611
117.0697	8
119.0856	8
121.0648	314
131.0855	35
133.0649	326
135.0806	15
141.0701	5
144.0571	11
147.0805	41
148.0758	52
151.0749	8
159.0805	382
161.0953	12
163.0864	12
163.1118	19
165.0911	77
169.0761	8
176.107	144
177.0911	104
179.107	12
191.1067	383
194.1175	32
218.154	71
226.1438	100
250.1802	27
268.1908	999

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017211; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 39
56.0495	303
58.0652	66
70.0652	10
72.0808	438
74.0601	703
79.0542	26
84.0808	30
91.0542	87
93.0698	23
98.0964	354
100.1121	34
103.0542	63
105.0699	203
107.0491	17
107.0857	14
115.0542	13
116.107	557
117.07	25
119.0857	29
121.0648	624
129.07	42
131.0492	23
131.0856	156
133.0648	999
135.0804	70
141.0699	29
144.0569	46
147.0805	102
148.0757	208
151.0753	16
159.0804	466
161.0959	16
163.0866	178
163.1116	18
165.091	75
169.0752	17
176.107	53
177.0911	53
191.1066	142

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017212; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
56.0495	419
58.0651	91
70.0654	14
72.0808	330
74.06	701
77.0386	52
79.0542	192
84.0808	44
91.0542	331
93.0699	88
98.0964	195
100.112	98
103.0542	583
104.0623	19
105.0699	709
107.0493	19
115.0541	75
116.0619	57
116.1069	225
117.07	59
119.0496	22
119.0855	42
120.0568	39
121.0648	780
129.0698	78
131.0494	54
131.0855	188
133.0648	999
135.0804	84
141.0698	73
144.057	112
147.0803	54
148.0757	208
159.0805	222
163.0865	279
165.0913	21
177.0907	18
191.1072	33

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017213; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 36
53.0385	12
56.0495	295
58.0651	65
72.0808	172
74.06	400
77.0386	169
79.0542	241
84.0808	41
91.0542	487
93.0699	92
98.0965	28
100.112	41
103.0542	999
104.0621	39
105.0446	58
105.0699	599
107.0491	28
115.0542	131
116.062	96
116.107	74
117.07	33
119.0491	17
119.0854	13
120.0569	45
121.0648	423
129.0699	37
131.0491	26
131.0855	53
133.0647	292
135.0804	52
141.0698	39
144.0569	108
147.0805	16
148.0756	75
159.0803	28
163.0866	87

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H25NO3
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA017214; CAS 37350-58-6; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 26
74.0601	9
98.0964	161
105.0699	5
116.107	972
119.0855	4
121.0648	177
131.0855	19
133.0647	84
135.0803	6
141.07	6
147.0803	13
159.0804	344
161.096	75
163.1116	32
165.0909	30
169.0763	4
176.1069	172
177.0909	94
179.1066	12
191.1067	999
194.1174	144
201.1273	18
218.1539	497
226.1437	319
233.1535	14
250.18	169

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017901; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
92.0494	111
94.0651	74
96.0557	34
108.0443	131
156.0114	999
158.0017	89
174.0217	31
185.082	14
233.0487	53

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017902; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
92.0493	6
94.0651	6
96.056	3
108.0442	5
156.0111	45
251.0597	999

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017903; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
65.0384	9
68.0493	10
92.0494	203
93.0574	7
94.065	113
96.0555	130
108.0443	321
112.0338	6
156.0113	871
158.0018	92
176.0121	9
185.0816	29
233.0503	11
251.0595	999

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017904; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
65.0385	77
68.0495	68
92.0495	441
94.0651	80
96.0556	295
108.0444	928
147.0352	9
156.0113	999
158.0018	105
185.0821	56
251.06	78

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017905; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
65.0386	164
68.0494	104
78.034	16
80.0493	17
92.0494	673
93.0575	15
94.0648	38
96.0447	23
96.0556	315
108.0443	999
110.0601	48
156.0112	238
158.0018	47
185.0822	54

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017906; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
65.0385	365
68.0494	72
80.0495	47
92.0494	955
93.0572	17
94.0652	26
96.0556	323
108.0443	999
110.06	81
147.0352	16
156.0114	19
158.0022	22
185.0819	23

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017907; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
65.0385	712
68.0494	37
80.0494	142
92.0494	999
93.0573	31
94.0653	18
96.0555	402
108.0443	869
110.06	94

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017908; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
92.0493	5
94.0652	4
96.0552	3
108.0441	8
156.0111	44
158.0019	4
251.0597	999

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017909; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
65.0385	8
68.0495	6
92.0494	180
94.0651	101
96.0556	131
108.0444	322
156.0114	857
158.0018	92
176.0118	8
185.0821	34
251.0596	999

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017910; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
65.0386	62
68.0495	62
92.0495	453
94.0651	83
96.0556	310
108.0444	908
156.0114	999
158.0018	105
176.0121	17
185.0822	68
251.0594	87

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017911; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
65.0386	150
68.0495	88
78.0338	12
80.0493	14
92.0494	686
93.0573	17
94.065	44
96.0444	17
96.0556	276
108.0444	999
110.0601	36
112.0336	8
156.0113	217
158.0018	50
185.0823	60
251.0609	24

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017912; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
65.0386	370
67.029	14
68.0494	65
80.0494	39
92.0495	929
93.0572	15
94.0648	17
96.0556	344
108.0444	999
110.06	83
156.0109	29
185.0824	36

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017913; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
65.0386	647
67.0291	15
68.0494	22
80.0494	137
92.0495	999
93.0572	20
96.0556	359
108.0443	822
110.06	81

NAME: Sulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 251.0597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
INCHI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
INCHIKEY: InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H10N4O2S
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA017914; CAS 68-35-9; CHEBI 9328; KEGG C07658; PUBCHEM CID; INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N; CHEMSPIDER 5026;
Comment: PrecursorMz=251.0597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
92.0494	109
94.0651	62
96.0556	20
108.0444	120
156.0114	999
158.0018	80
174.0218	25
185.082	19
233.049	43
251.0597	11

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018101; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
92.0495	16
95.0602	1
108.0443	16
122.0711	2
124.0869	139
149.0233	8
156.0113	119
186.0333	999
204.0437	167
213.113	13
261.0799	9

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018102; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
124.0869	3
149.0238	8
156.011	6
186.0342	13
279.0911	999

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018103; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
92.0495	40
108.0444	66
124.087	176
149.0232	16
156.0114	153
186.0332	439
204.0438	184
213.1136	35
279.091	999

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018104; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
65.0387	39
68.0495	55
92.0495	314
93.0574	17
95.0602	21
108.0443	656
122.0714	34
123.0789	23
124.0869	999
149.0234	40
156.0113	693
186.033	823
204.0436	346
213.1137	162
279.091	166

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018105; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
65.0386	117
68.0495	90
78.0335	8
81.0447	20
92.0495	530
93.0574	33
95.0603	88
96.0446	13
108.0444	812
110.0602	31
122.0713	65
123.0792	44
124.0869	999
149.0233	30
156.0113	233
186.0333	281
204.0437	100
213.1133	120

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018106; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
65.0386	288
68.0495	87
78.0337	12
80.0495	43
81.0447	41
92.0495	754
93.0573	42
95.0604	128
96.068	25
107.0601	24
108.0444	843
110.0602	66
122.071	47
123.0787	27
124.0869	999
125.0709	53
149.0239	25
156.0111	32
186.0336	68
213.1133	58
279.0924	26

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018107; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
65.0386	656
68.0496	90
80.0494	187
81.0446	23
82.0652	60
92.0494	917
93.0573	66
95.0603	120
96.068	45
107.0603	119
108.0443	922
110.0602	86
123.0788	32
124.0869	999
125.0709	135
186.0351	39
213.1138	19

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018108; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
124.0864	4
149.0233	11
186.0338	13
204.044	4
279.0911	999

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018109; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
92.0494	36
108.0444	59
123.0793	4
124.0869	185
149.0233	30
156.0113	158
186.0331	403
204.0437	163
213.1134	32
279.091	999

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018110; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
65.0385	41
68.0494	33
92.0495	294
93.0574	10
108.0444	653
122.0712	43
123.0793	24
124.087	999
149.0234	60
156.0114	650
186.0332	796
204.0438	329
213.1135	157
279.0913	172

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018111; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
65.0386	129
68.0495	88
80.0494	12
81.0448	31
92.0495	534
93.0574	19
95.0604	98
96.0446	17
108.0444	833
110.0601	43
122.0713	72
123.0791	42
124.0869	999
149.0232	51
156.0114	216
186.0332	307
204.0438	128
213.1134	125

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018112; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
65.0386	320
68.0494	99
80.0495	35
81.0447	33
92.0495	740
93.0575	29
95.0604	122
96.0683	31
107.0603	28
108.0444	831
110.06	48
122.0712	32
123.0794	33
124.0869	999
125.0708	36
149.0235	39
156.011	24
186.0337	41
204.0428	15
213.1132	54

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018113; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
65.0386	554
68.0495	62
80.0495	124
81.0447	20
82.0651	41
92.0495	899
93.0572	46
95.0603	98
96.0682	36
107.0604	107
108.0444	830
110.06	68
123.0793	25
124.0869	999
125.0709	113
149.0234	29
213.1136	21

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N4O2S
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA018114; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
92.0494	12
108.0444	16
122.0712	3
124.0869	128
149.0233	23
156.0113	107
186.0333	999
204.0437	149
213.1134	11
261.0806	9

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018301; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
92.0494	34
108.0444	185
127.0502	10
141.0529	8
154.0606	7
156.0114	746
156.0768	930
218.023	674
230.0801	14
245.1032	999
247.1191	18
293.0705	54

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018302; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
156.0117	4
311.0811	999

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018303; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
65.0385	3
92.0494	43
108.0444	93
155.0685	13
156.0114	235
156.0768	298
218.023	67
245.1033	118
311.0809	999

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018304; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
65.0386	41
68.0495	36
92.0494	249
93.0575	13
108.0444	545
127.0499	27
154.0608	57
155.0688	83
156.0113	553
156.0768	999
173.0586	53
218.0229	93
230.0795	45
245.1032	195
311.08	99

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018305; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
65.0386	132
68.0495	81
82.0286	11
92.0495	559
93.0575	41
96.0445	23
99.0552	17
108.0444	945
110.0603	31
124.0502	11
125.0585	29
126.0663	24
127.0501	61
140.0454	24
141.0535	24
154.0611	210
155.0689	53
156.0114	200
156.0768	999
157.0472	22
173.0587	171
230.08	47
245.1023	43

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018306; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
65.0385	357
67.0291	37
68.0495	86
80.0492	59
89.0711	38
92.0495	914
93.0572	31
99.0551	43
108.0444	999
110.0349	31
110.06	92
113.0579	18
124.0506	46
125.0587	32
127.0501	43
140.0453	21
141.0533	146
154.0611	180
156.0107	32
156.0767	586
172.0499	18
173.0585	137

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018307; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
65.0386	693
67.0291	105
68.013	44
68.0497	53
80.0495	202
82.0287	78
92.0495	990
93.0575	48
108.0444	999
110.0352	67
110.0601	98
113.0589	41
124.0505	47
126.0661	23
141.0534	180
154.061	148
156.0767	247
157.0472	21
173.0576	117
311.0815	40

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018308; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
108.0443	4
156.0773	7
311.0808	999

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018309; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
92.0494	37
108.0444	89
155.0688	21
156.0113	229
156.0766	269
218.0228	64
245.1031	113
311.0807	999

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018310; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
65.0385	44
68.0494	36
92.0494	266
93.0572	26
96.044	11
108.0443	538
127.0499	27
154.0609	63
155.0689	111
156.0113	561
156.0767	999
173.0583	54
218.0228	99
230.0796	55
245.1031	190
311.0806	92

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018311; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
65.0385	133
68.0494	76
72.0443	20
92.0494	552
93.0572	22
99.0554	18
108.0443	910
110.0599	36
124.0504	13
125.0584	26
126.0662	22
127.0501	65
140.0456	18
141.0531	50
154.0611	168
155.0688	50
156.0114	207
156.0767	999
157.0484	20
173.0581	159
218.023	18
230.0797	48
245.104	47

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018312; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
65.0386	278
67.0291	29
68.0133	16
68.0494	69
72.0443	22
80.0494	34
82.0286	28
89.0705	24
92.0494	820
99.0551	30
108.0444	999
110.035	17
110.06	81
124.0507	60
125.0585	19
126.0662	45
127.0502	49
140.0462	25
141.0532	99
154.0611	227
156.0766	588
157.0481	31
172.05	23
173.0582	121

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018313; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0385	663
67.029	65
68.0494	56
80.0494	166
82.0287	50
92.0494	999
93.0573	49
99.0552	38
108.0443	966
110.0347	59
110.0599	87
113.0582	24
124.0504	53
126.0662	21
141.0531	162
154.0609	182
156.0767	214
172.0503	44
173.0582	79

NAME: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 311.0809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N4O4S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA018314; CAS 122-11-2; CHEBI 32161; KEGG D01142; PUBCHEM CID; INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N; CHEMSPIDER 5132;
Comment: PrecursorMz=311.0809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
92.0494	22
108.0443	144
127.0498	10
141.0528	7
156.0113	764
156.0767	999
218.0229	607
230.0793	11
245.1031	904
247.1186	14
293.0698	42
311.0814	16

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018501; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
92.0495	43
94.0651	3
101.0168	5
108.0444	92
156.0115	999
162.963	15
190.0431	26

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018502; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
92.0492	12
108.0444	16
156.0112	103
256.0209	999

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018503; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
65.0384	11
68.0494	8
92.0494	189
101.0168	48
108.0443	331
149.0139	3
156.0113	999
256.0206	447

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018504; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
65.0385	55
68.0496	62
78.0335	9
92.0495	460
101.0168	125
108.0444	880
156.0114	999
256.0205	25

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018505; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
65.0385	142
68.0494	95
78.0338	13
80.0493	20
92.0495	671
96.0445	27
101.0168	117
108.0444	999
110.06	44
120.0558	11
156.0113	235

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018506; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
65.0386	416
68.0494	92
80.0497	31
92.0495	999
96.0443	16
101.0168	156
108.0444	961
110.0601	93
156.0117	35

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018507; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
65.0386	758
68.0492	31
80.0495	157
92.0495	999
100.009	24
101.0167	152
108.0444	789
110.0601	77

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018508; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
92.0494	11
101.0164	3
108.0443	19
156.0113	100
172.9728	2
256.021	999

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018509; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
65.0385	11
68.0495	13
92.0495	172
101.0168	59
108.0444	343
149.0141	5
156.0114	999
190.043	10
256.0208	461

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018510; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
65.0386	68
68.0494	50
80.0494	11
92.0495	466
96.0443	14
101.0167	115
108.0444	881
156.0114	999
190.0429	12
256.0212	35

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018511; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
65.0385	167
68.0495	115
78.0338	10
80.0494	18
92.0495	721
96.0444	12
100.0088	13
101.0168	120
108.0444	999
110.0601	62
156.0113	227

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018512; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
65.0386	420
68.0495	80
78.0338	11
80.0496	26
92.0495	999
100.0091	19
101.0168	143
108.0444	892
110.0601	107
120.0556	17
156.0112	24

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018513; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
65.0386	673
68.0495	38
80.0495	152
92.0495	999
101.0168	147
108.0444	800
110.06	65
156.012	16

NAME: Sulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0209
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
INCHIKEY: InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H9N3O2S2
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA018514; CAS 72-14-0; CHEBI 9337; KEGG C11169; PUBCHEM CID; INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N; CHEMSPIDER 5148;
Comment: PrecursorMz=256.0209, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
92.0494	39
94.0651	2
101.0166	5
108.0444	82
156.0114	999
162.9629	12
172.9722	3
190.0433	18

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 35
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018701; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
754.4355	38
772.4476	999

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 15
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018702; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
916.5266	999

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 30
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018703; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
58.065	12
83.0491	116
88.0756	42
98.0965	42
100.0753	19
101.0596	83
116.0708	15
127.0756	42
132.1017	88
145.0858	17
156.1018	93
174.1124	999

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 45
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018704; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
58.0649	68
83.0491	600
88.0756	517
98.0965	175
100.0754	77
101.0596	145
114.0914	143
116.0706	243
127.075	95
132.1019	191
156.1015	159
174.1122	999

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 60
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018705; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
83.0491	846
88.0757	999
98.0967	181
114.0917	141
132.102	140
174.113	155

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 75
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018706; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
83.049	999
88.0757	872
116.0703	107

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 90
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018707; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
83.0491	999
88.0758	678

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 15
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018708; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
916.5272	999

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 30
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018709; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
83.0491	99
88.0755	41
98.0962	30
101.0597	91
116.0705	27
127.0751	38
132.1019	63
145.0861	23
156.1019	72
174.1124	999

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 45
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018710; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
83.0491	678
88.0757	538
98.0964	128
100.0757	107
101.0596	146
116.0707	244
132.1022	104
156.1023	135
174.1124	999

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 60
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018711; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
83.0491	999
88.0756	957
98.0964	221
114.0914	277
174.1125	265
352.9875	191

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 75
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018712; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
83.0491	999
88.0756	744
352.9885	229

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 90
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018713; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
58.065	221
83.0491	999
88.0757	746
549.5605	275

NAME: Tylosin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 916.5264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
INCHI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
INCHIKEY: InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N
COLLISIONENERGY: 35
FORMULA: C46H77NO17
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA018714; CAS 1401-69-0; CHEBI 17658; KEGG C01457; LIPIDMAPS LMPK04000004; PUBCHEM CID; INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N; CHEMSPIDER 4444097;
Comment: PrecursorMz=916.5264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
549.5612	22
754.4348	46
772.4473	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 35
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018901; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
522.3428	132
576.3749	999
716.4581	86

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 15
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018902; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
158.1176	229
734.4682	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 30
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018903; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
83.0491	689
116.0703	100
116.1068	258
158.1176	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 45
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018904; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
83.0491	999
116.0705	138
116.1074	296
158.1173	397

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 60
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018905; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
83.0492	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 75
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018906; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
83.0491	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 90
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018907; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
83.0491	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 15
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018908; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
158.1178	571
734.4677	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 30
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018909; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
83.0491	693
116.1071	234
158.1175	999
576.3762	54

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 45
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018910; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
83.0491	999
116.0702	104
116.1068	283
158.1174	522

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 60
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018911; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
72.0807	134
83.0491	999
116.0704	178
116.1074	146

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 75
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018912; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
72.0806	189
83.0491	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 90
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018913; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
83.0491	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 35
FORMULA: C37H67NO13
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA018914; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; CHEMSPIDER 12041;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
522.3419	204
576.3738	999
716.4577	149

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 35
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019001; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
375.2748	5
434.3103	51
573.4099	75
591.4207	999
592.4042	51
731.5018	12

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 15
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019002; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
375.2698	36
749.5148	999

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 30
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019003; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
72.0806	95
83.049	793
88.0758	27
98.0962	102
113.0594	67
116.0706	137
116.1068	678
127.0754	31
158.1172	999
186.1486	27
375.2694	24
398.2901	53
573.4107	131
591.4201	548

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 45
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019004; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
58.0651	29
72.0807	287
81.0697	27
83.0491	999
88.0756	109
98.0963	221
100.0757	27
113.0595	93
114.091	22
116.0705	291
116.1069	680
127.0749	19
158.1174	860
186.149	36

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 60
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019005; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
55.0544	21
58.065	37
59.0494	19
72.0807	571
83.049	999
84.0807	46
88.0756	149
98.0962	317
113.0592	23
116.0704	221
116.1068	427
158.1173	168
375.2708	19

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 75
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019006; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
55.0543	38
58.0651	25
59.0491	35
72.0807	737
81.0698	41
83.0491	999
84.0809	57
88.0757	123
98.0964	265
116.0707	58
116.1068	193

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 90
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019007; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
55.054	49
70.0649	72
72.0807	993
79.0544	36
81.0701	65
83.049	999
84.0805	92
87.0677	26
88.0755	64
98.0963	264
116.1066	74

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 15
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019008; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
558.5748	24
749.5152	999

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 30
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019009; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
55.0542	12
72.0807	155
83.0491	705
98.0963	98
113.0596	78
116.0705	123
116.1068	640
127.0751	22
158.1173	999
186.149	30
375.2736	14
398.289	52
416.3005	18
434.3103	64
573.4106	140
591.4209	512
749.5152	47

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 45
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019010; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
55.0542	24
72.0807	291
81.0698	30
83.0491	999
85.0282	14
88.0756	105
98.0963	281
99.0802	19
100.0756	28
113.0596	87
114.0914	23
116.0705	308
116.1069	723
158.1174	874
186.1486	33
375.2719	18
631.0176	22

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 60
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019011; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
55.0541	22
58.065	27
70.0649	20
72.0807	555
81.0698	38
83.049	999
84.0806	33
88.0755	144
98.0963	295
99.08	18
113.0597	20
116.0704	199
116.1068	443
158.1173	160
375.2754	17

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 75
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019012; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
55.0541	43
58.0649	36
59.0492	22
70.0649	38
72.0807	715
79.054	28
81.0699	50
83.0491	999
84.0807	75
88.0756	108
98.0963	315
116.0706	85
116.1068	182
375.2725	28
631.0161	25

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 90
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019013; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
55.0541	46
58.065	33
70.0651	46
72.0807	956
79.0542	30
81.0698	32
83.049	999
84.0807	90
85.0282	24
87.0678	22
88.0756	92
98.0963	291
116.1068	29
558.5748	63

NAME: Azithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 749.5158
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
INCHI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
INCHIKEY: InChIKey=MQTOSJVFKKJCRP-OHJWJPDZSA-N
COLLISIONENERGY: 35
FORMULA: C38H72N2O12
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA019014; CAS 83905-01-5; CHEBI 2955; KEGG D07486; LIPIDMAPS LMPK04000013; PUBCHEM CID; INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N; CHEMSPIDER 49833;
Comment: PrecursorMz=749.5158, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
375.274	1
398.2892	4
416.3004	4
434.3105	49
558.5694	4
573.41	69
591.4215	999
592.4048	49
631.0145	2
731.5037	10

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 35
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019101; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
316.2106	9
540.3546	21
558.3627	267
590.3894	999
716.4559	26

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 15
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019102; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
72.0809	25
83.0491	133
98.096	43
113.0597	53
116.0705	73
116.1067	51
158.1176	999
590.3906	290
692.1285	27
748.4846	733

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 30
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019103; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
55.0543	9
72.0808	26
83.0492	518
88.0759	9
98.0964	79
99.0805	6
100.0758	6
113.0597	69
114.091	7
116.0705	120
116.1069	121
127.0754	19
158.1176	999

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 45
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019104; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
55.0543	18
72.0807	118
81.0699	15
83.0491	999
88.0756	69
98.0963	207
99.0805	12
100.0753	27
113.0595	87
114.0912	24
116.0706	237
116.1069	209
123.0808	9
127.0755	19
158.1175	812
353.1246	8

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 60
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019105; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
55.054	18
59.0492	19
72.0807	262
73.052	8
81.0697	26
83.0491	999
84.0808	34
85.0284	11
87.0442	12
88.0756	88
98.0963	221
100.0755	19
113.0594	20
114.091	16
116.0705	136
116.1068	130
158.1175	148

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 75
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019106; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
55.0541	31
59.0491	29
70.065	14
72.0807	333
81.0699	33
83.0491	999
84.0807	45
87.0437	12
88.0757	80
98.0964	193
116.0708	62
116.1069	54
123.0806	12
158.1181	20

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 90
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019107; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
55.0542	99
57.0572	17
59.0493	32
72.0808	453
79.0541	28
81.07	43
83.0492	999
84.0806	84
88.0758	58
98.0965	218
116.0708	26

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 15
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019108; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 14
72.0807	17
83.0491	108
87.044	18
98.0964	65
113.0596	50
116.0706	109
116.1069	107
127.0751	27
158.1175	999
316.2109	40
558.363	56
590.3893	386
692.1255	13
748.4845	568

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 30
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019109; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
55.0541	7
72.0808	41
81.0699	3
83.0491	475
87.044	6
88.0756	18
98.0964	90
99.0804	7
100.0757	14
113.0597	78
114.0913	10
116.0706	150
116.1069	152
123.0804	6
127.0753	19
158.1176	999

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 45
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019110; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
55.0542	22
72.0808	141
73.0524	9
81.0697	10
83.0492	999
88.0757	96
98.0964	245
100.0758	29
113.0597	93
114.0913	33
116.0706	288
116.107	256
127.0753	13
158.1175	883
353.1224	8

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 60
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019111; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
55.0543	12
59.0491	16
72.0808	253
73.052	9
81.0698	31
83.0492	999
84.0807	35
88.0757	103
98.0964	226
100.0758	13
113.0597	18
114.0914	18
116.0707	159
116.107	173
127.0755	13
158.1176	178
692.126	18

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 75
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019112; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
55.0542	26
57.0573	14
59.0492	24
70.0652	14
72.0808	321
81.0699	45
83.0491	999
84.0808	43
88.0756	74
98.0964	211
116.0705	53
116.1069	54
692.1265	12

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 90
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019113; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
55.0542	88
70.0651	42
72.0807	412
79.0541	18
81.0698	43
83.0491	999
84.0807	71
85.0283	16
88.0757	42
98.0964	171
116.0706	24
116.107	16
353.1275	17
692.1267	26

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-AVDMLEEESA-N
COLLISIONENERGY: 35
FORMULA: C38H69NO13
RETENTIONTIME: 9.7
IONMODE: Positive
Links: MassBank EA019114; CAS 81103-11-9; KEGG C06912; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-AVDMLEEESA-N; CHEMSPIDER 10342604;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
316.2118	9
353.1241	5
540.353	12
558.3629	226
590.3896	999
692.1241	4
716.4578	20

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 35
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019201; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
430.2667	8
661.4272	27
679.4371	999

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 15
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019202; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
116.1067	154
158.1172	686
679.4356	999
837.5287	509

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 30
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019203; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
72.0807	59
83.0491	307
98.0963	74
113.0593	56
116.0705	121
116.1069	261
158.1175	999

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 45
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019204; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
72.0808	272
83.0491	999
88.0755	101
98.0964	369
116.0704	364
116.1068	586
158.1174	930

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 60
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019205; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
72.0807	444
83.0491	999
88.0754	103
98.0963	256
116.0705	199
116.107	247
158.1179	191
430.2683	62

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 75
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019206; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
72.0807	621
83.0491	999
88.0753	105
98.0965	202
116.1064	125

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 90
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019207; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
72.0807	973
83.049	999
98.0964	432

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 15
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019208; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
158.1173	790
679.4361	999
837.5348	384

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 30
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019209; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
72.0808	49
83.049	300
98.0962	117
113.0596	92
116.0705	141
116.1068	257
158.1173	999

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 45
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019210; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
72.0807	243
83.0491	821
88.0756	142
98.0963	267
113.0595	104
116.0706	338
116.1068	542
158.1174	999
530.2223	67

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 60
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019211; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
72.0807	327
83.049	999
88.0755	114
98.0962	246
116.0703	191
116.1069	279
158.1172	124

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 75
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019212; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
72.0807	531
83.049	999
98.0963	354
116.1066	108

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 90
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019213; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
72.0807	771
83.0491	999
98.0962	219
530.2174	180

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 35
FORMULA: C41H76N2O15
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA019214; CAS 80214-83-1; CHEBI 48844; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
661.4291	10
679.4366	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019401; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
192.0807	53
194.0963	999
220.0754	87

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019402; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
179.0732	1
192.0808	2
193.0876	1
194.0961	20
237.1022	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019403; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
191.0733	2
192.0807	67
194.0964	490
220.0751	16
237.1022	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019404; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
192.0807	214
193.0885	15
194.0964	999
220.0752	6
237.1021	180

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019405; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
165.0699	4
167.085	11
177.0701	3
179.073	15
192.0806	273
193.0883	59
194.0963	999
237.1021	11

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019406; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
91.0541	5
116.0495	10
117.0575	4
152.0614	14
165.0698	54
166.0775	4
167.0726	15
167.0854	34
176.0625	3
177.0695	17
178.0777	7
179.0727	125
190.0651	10
191.0731	27
192.0807	342
193.0883	281
194.0962	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019407; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
91.0541	26
116.0493	28
117.0573	25
151.0544	7
152.0619	89
165.0697	253
166.0649	20
166.0776	22
167.0729	93
176.0615	18
177.058	22
178.0655	38
179.0728	538
190.0653	47
191.0727	179
192.0806	478
193.0884	999
194.0962	897

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019408; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
192.0807	2
194.0961	25
220.0751	1
237.1021	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019409; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
191.072	1
192.0806	64
193.0884	7
194.0963	463
220.0756	13
237.1022	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019410; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
192.0806	217
193.0882	17
194.0963	999
220.0757	6
237.1019	173

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019411; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
167.0854	9
177.0698	7
179.0728	13
192.0807	261
193.0885	55
194.0964	999
237.1012	7

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019412; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
91.0541	3
116.0492	7
152.0618	11
165.0696	50
166.0649	3
166.077	5
167.0729	14
167.0854	25
177.0697	19
178.0648	5
178.0779	6
179.0728	132
190.0651	6
191.0727	26
192.0806	329
193.0884	267
194.0963	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019413; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
91.0541	27
116.0494	31
117.0572	23
151.054	8
152.0618	74
165.0696	256
166.0648	21
166.0773	19
167.0727	78
167.0853	54
176.0618	22
177.0567	17
177.0696	27
178.0648	34
178.0774	22
179.0727	497
190.0649	35
191.0727	189
192.0805	466
193.0884	999
194.0962	878

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H12N2O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA019414; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
179.0737	1
190.0652	1
192.0806	45
194.0963	999
220.0754	72

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019501; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
91.0541	16
106.0651	67
119.0855	144
131.0858	6
134.097	5
162.0915	999
174.0915	786
190.0864	2

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019502; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
91.0541	31
106.0651	28
119.0855	87
145.0648	5
162.0914	356
174.0913	112
190.0858	10
219.1129	999

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019503; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
91.0542	317
106.0652	167
117.0699	46
119.0855	356
134.0968	20
145.0648	29
162.0914	999
174.0915	76
176.1074	5
219.1129	225

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019504; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
91.0542	999
106.065	235
117.0697	161
119.0854	303
131.0849	15
134.0963	81
145.0648	31
162.0912	967
174.0912	17
176.1078	14
219.1122	15

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019505; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
91.0542	999
106.0651	149
115.0542	20
117.0698	278
119.0854	91
131.0855	17
133.0516	7
134.0963	96
146.0969	5
162.0912	230

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019506; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
91.0542	999
106.0651	122
115.0541	32
117.0699	267
119.086	28
131.0856	10
133.0526	21
134.0964	91
146.0599	9
162.0907	35

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019507; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
91.0542	999
106.0652	83
115.0542	88
117.0698	224
133.0522	47
134.0963	55
146.0596	14

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019508; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
91.0542	32
106.0652	28
117.0694	5
119.0855	95
162.0913	338
174.0913	114
190.0862	13
219.1128	999

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019509; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
91.0542	306
106.0651	148
117.0697	44
119.0855	340
134.0963	27
145.0647	24
146.0964	8
162.0913	999
174.0913	61
219.1127	216

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019510; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
91.0542	960
106.0651	243
115.0542	17
117.0698	161
119.0854	274
134.0963	81
145.0649	13
162.0912	999
174.091	18

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019511; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
91.0542	999
106.0651	162
117.0698	258
119.0854	71
134.0964	86
162.0913	233

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019512; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
91.0542	999
106.065	111
115.0543	28
117.0698	259
119.0854	27
133.0519	17
134.0964	86
146.0603	22

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019513; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
91.0542	999
106.065	81
115.0541	85
117.0698	238
133.0523	24
134.0963	28
146.0601	23

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N2O2
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA019514; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
91.0541	9
106.0651	40
119.0854	121
162.0913	999
174.0912	712

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 35
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019601; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 34
88.0215	28
98.0838	24
102.0371	16
110.096	9
117.0479	17
124.0756	572
125.0046	5
130.0558	35
138.0911	53
140.107	10
144.0767	133
145.0436	3
147.0218	8
153.0361	4
160.054	4
164.0943	10
165.1024	11
170.0633	49
176.0488	789
188.0488	16
191.1181	18
193.0553	8
195.0707	5
196.0429	8
210.0874	10
215.121	152
223.0887	3
224.0976	331
239.0474	3
241.1003	77
252.0819	4
254.1331	4
270.0906	999
284.1077	4

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 15
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019602; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
98.0835	3
124.0754	20
130.0556	7
144.0766	7
170.0636	3
176.0484	37
215.1207	1
224.0972	6
270.0904	31
315.1486	999

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 30
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019603; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 34
81.0335	14
83.0606	4
88.0215	36
95.049	20
97.0759	19
98.0838	154
102.0371	67
110.0965	17
113.0708	3
114.0787	18
118.0321	6
124.0756	213
125.0055	119
130.0559	271
138.0911	32
144.0767	152
145.0433	9
147.0221	7
153.0369	27
164.0941	14
165.102	47
167.0639	17
170.0634	57
176.0488	999
177.1024	8
178.1103	9
181.0794	27
191.1178	74
193.0555	27
195.0714	9
215.1215	8
224.0977	193
270.0904	104
315.1491	186

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 45
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019604; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 44
71.0603	11
81.0335	156
83.0601	36
84.0683	32
88.0213	36
95.049	54
97.076	175
98.0838	391
102.0372	869
110.0599	16
110.0965	78
114.0791	15
115.033	19
117.0483	25
118.032	41
124.0757	113
125.0055	878
129.0479	40
130.0558	627
135.0262	12
135.0918	44
138.0914	66
144.0768	57
145.0435	21
148.0754	69
149.0707	17
153.037	69
154.0563	12
164.0942	50
165.1022	149
167.0637	62
170.0632	84
176.0487	999
177.1021	92
178.032	11
178.1105	42
181.0794	125
191.1178	271
192.0481	37
193.0553	82
194.0636	9
209.0742	9
223.0899	13
224.0977	135

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 60
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019605; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 48
55.0415	11
56.0496	16
61.0107	11
71.0601	14
81.0335	203
83.0604	29
84.0683	29
88.0219	14
94.0652	10
95.049	38
97.076	222
98.0838	277
101.0291	14
102.0372	999
107.0492	59
108.0807	13
110.0599	18
110.0965	86
117.0484	24
118.0323	11
121.0759	45
124.0757	52
125.0056	797
129.0481	30
130.0558	345
132.0443	12
133.0522	21
135.0267	15
135.0916	87
138.0913	18
147.0682	17
148.0756	144
149.0708	37
151.0214	17
163.0867	56
164.0943	48
165.1021	107
167.0641	30
176.0487	90
177.1022	128
178.0321	33
178.1101	10
181.0797	61
191.118	108
192.0474	34
193.0552	20
223.0885	17
224.0972	7

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 75
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019606; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 60
55.0416	24
56.0493	29
57.0447	10
58.0651	15
60.003	8
61.0106	29
68.0494	16
71.0605	11
79.0544	12
81.0335	448
82.0649	20
83.0604	42
84.0681	27
88.0215	19
91.0539	14
94.0413	10
94.0653	29
95.0492	43
95.0727	10
97.076	379
98.0838	173
101.0292	15
102.0372	999
106.0653	15
107.0491	142
108.0573	10
108.0808	19
109.0761	9
110.0598	28
110.0964	91
115.0322	10
117.0482	40
118.0651	18
120.0812	12
121.076	112
122.0601	14
124.0756	28
125.0055	714
129.0482	44
130.0558	182
133.0521	53
134.0592	12
135.0262	19
135.0917	130
136.0757	9
147.0682	21
147.091	14
148.0756	215
149.0707	48
151.0215	23
159.0453	15
163.0864	61
165.1023	42
167.063	22
177.1021	96
178.0322	36
181.08	21
191.1178	30
192.0475	27
252.0823	6

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 90
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019607; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 52
55.0416	45
56.0494	47
57.0448	24
58.0651	17
61.0106	91
68.0494	33
78.0464	11
79.0543	28
80.0492	16
81.0334	813
82.0649	27
83.0603	57
88.0213	23
91.0539	34
94.0411	18
94.0651	74
95.0491	39
95.0727	13
96.0684	13
97.0108	41
97.0759	524
98.0838	88
101.0294	14
102.0371	999
106.0654	15
107.0491	250
108.057	16
108.0808	19
109.0758	14
110.0597	17
110.0961	57
115.0324	24
117.0477	38
118.0649	52
120.0807	22
121.0758	123
122.0598	17
125.0055	382
129.0481	53
130.0558	89
132.0443	135
133.0521	101
134.0596	28
135.0915	138
147.092	12
148.0755	167
150.0373	27
151.0205	19
163.0863	56
167.0639	15
177.1019	37
178.0317	41

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 15
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019608; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 14
88.0214	1
98.0838	4
124.0756	27
125.0044	2
130.0555	6
144.0766	7
170.0632	2
176.0486	43
188.0492	1
215.1212	3
224.0976	5
241.1006	2
270.0904	32
315.1486	999

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 30
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019609; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 41
81.0335	18
83.0603	6
88.0215	38
95.0491	17
97.076	15
98.0838	166
101.0293	5
102.0372	63
110.0598	4
110.0963	15
113.0708	7
114.0787	12
117.0482	11
118.032	10
124.0757	220
125.0055	122
130.0559	254
135.0916	6
138.0913	33
144.0767	158
145.0434	7
147.0223	5
153.0368	25
154.0559	3
164.0943	11
165.1021	46
167.0638	17
170.0634	54
176.0488	999
177.1023	4
178.1102	8
181.0794	23
188.0488	2
191.1178	66
193.0556	34
195.0714	8
196.0426	6
215.1212	6
224.0977	188
270.0906	95
315.1484	158

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 45
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019610; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 49
55.0416	10
56.0495	9
60.9981	7
71.0603	13
81.0335	170
83.0603	37
84.0682	31
88.0215	42
95.0491	57
97.076	168
98.0838	426
101.0295	16
102.0372	841
107.0489	19
110.0599	14
110.0964	93
114.0785	18
115.0323	14
117.0481	21
118.032	29
121.076	14
124.0756	110
125.0056	805
129.048	38
130.0559	571
135.0262	11
135.0917	32
138.0913	49
144.0765	46
145.0429	26
148.0756	74
149.0709	12
153.0368	54
163.0864	26
164.0943	45
165.1021	174
167.0637	74
170.0634	89
176.0488	999
177.1021	82
178.032	12
178.11	34
181.0793	125
191.1178	248
192.0477	40
193.0554	92
194.0639	8
223.0903	13
224.0977	120

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 60
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019611; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 60
55.0416	19
56.0494	14
61.0105	10
71.0603	9
81.0335	223
83.0604	28
84.0682	36
88.0214	17
95.0491	48
97.076	241
98.0838	248
101.0168	6
101.0293	17
102.0372	999
107.0491	56
108.0572	6
108.0807	8
110.0601	17
110.0964	98
115.0324	8
117.0481	26
118.0321	14
121.076	40
124.0757	60
125.0056	837
129.0482	39
130.0558	318
131.0636	11
132.0442	13
133.0519	23
134.084	8
135.0258	9
135.0916	96
138.0911	14
145.0427	11
147.068	14
147.0915	7
148.0756	146
149.071	42
151.0212	16
153.0366	16
159.0459	10
160.0755	6
163.0865	57
164.0942	32
165.1022	117
167.0638	33
170.0634	14
176.0487	113
177.1021	121
178.0322	35
178.1103	10
181.0793	65
191.1178	118
192.0476	35
193.0559	15
194.0628	13
209.074	9
223.09	17
224.0987	9

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 75
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019612; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 74
54.0336	6
55.0416	30
56.0495	26
57.0447	10
58.065	15
60.0029	8
60.9981	6
61.0106	38
68.0495	12
71.0604	10
79.0542	13
80.0495	8
81.0335	453
82.0651	14
83.0603	38
84.0682	13
88.0215	17
91.0542	14
94.0412	9
94.0652	20
95.0491	45
95.0729	18
97.076	381
98.0838	194
101.0294	10
102.0372	999
106.0648	8
107.0491	119
108.0568	14
108.0807	24
109.0283	7
109.0762	6
110.0601	29
110.0964	72
115.0323	14
117.0481	39
118.0649	22
120.0808	19
121.076	87
123.0264	6
124.0757	20
125.0056	709
129.048	31
130.0559	156
131.064	9
132.0444	64
133.0522	60
133.0759	8
134.0602	14
134.0843	7
135.0263	14
135.0916	132
136.0757	8
137.1072	7
147.0678	32
147.0919	15
148.0756	196
149.0709	53
149.1075	7
150.0375	7
150.0921	6
151.0211	21
159.0459	16
163.0865	69
165.1023	49
167.0637	28
176.0495	21
177.1022	101
178.032	41
181.0793	14
191.1179	25
192.0477	24
209.0745	10
223.0898	7

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 90
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019613; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 77
54.0337	7
55.0416	26
56.0494	70
57.0446	8
58.065	19
60.0028	9
60.998	8
61.0106	72
68.0494	27
71.0604	9
78.0463	8
79.0542	29
80.0494	22
81.0335	887
82.0651	23
83.0603	69
84.0681	7
88.0215	24
91.0542	32
94.0412	15
94.0651	70
95.049	48
95.0728	19
96.0683	11
97.0106	31
97.076	571
98.0838	97
101.0169	8
101.0293	8
102.0372	999
106.0651	26
107.0491	219
108.0569	18
108.0807	33
109.0283	7
109.0758	7
110.06	21
110.0964	56
115.0324	24
117.048	34
118.0321	6
118.065	56
120.0806	29
121.0759	135
122.0598	17
123.0262	22
124.0755	8
125.0055	452
129.048	53
130.0558	109
131.0637	13
132.0443	148
133.0521	118
133.0759	15
134.06	16
134.0836	6
135.0261	10
135.0916	153
136.0757	19
137.1072	8
147.0678	9
147.0914	21
148.0756	157
149.0709	31
149.1074	9
150.0371	20
150.0912	5
151.0211	33
160.0756	15
163.0865	51
165.102	10
167.0636	17
176.0502	8
177.1021	56
178.032	26
181.0789	6
192.0476	18

NAME: Ranitidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 315.1485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
INCHI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N
COLLISIONENERGY: 35
FORMULA: C13H22N4O3S
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank EA019614; CAS 66357-35-5; CHEBI 8776; HMDB HMDB01930; KEGG D00422; PUBCHEM CID; INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N; CHEMSPIDER 4863;
Comment: PrecursorMz=315.1485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 40
81.0338	2
88.0215	23
95.0491	5
97.0759	3
98.0838	23
102.0372	12
110.0964	8
114.0786	4
117.048	13
118.032	2
124.0757	561
125.0054	7
130.0558	32
138.0912	50
140.1069	6
144.0767	135
145.0427	4
147.0222	8
153.0368	3
160.0538	7
164.0943	8
165.1019	11
170.0633	39
176.0488	753
178.1099	3
181.0795	4
188.0487	19
191.1177	15
193.0555	6
195.071	4
196.0426	6
210.0872	7
215.1211	146
223.0902	3
224.0977	303
239.0487	2
241.1003	60
254.1313	2
270.0908	999
284.1062	5

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019701; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
82.0524	6
128.0455	999
172.0718	33

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019702; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
82.0524	2
128.0454	77
172.072	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019703; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
82.0523	6
128.0455	550
172.0718	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019704; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
56.0369	6
82.0524	19
98.0476	9
111.0426	8
128.0455	999
172.0717	296

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019705; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
56.037	15
82.0526	42
98.0475	31
111.0427	36
128.0456	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019706; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
56.0369	39
81.0447	5
82.0526	146
83.0607	4
98.0474	102
111.0427	122
128.0454	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019707; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
56.0369	91
69.0447	13
81.0448	62
82.0525	422
83.0603	35
98.0474	255
111.0426	327
128.0455	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019708; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
128.0455	74
172.0718	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019709; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
56.0369	1
82.0524	6
111.0426	2
128.0455	565
172.0717	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019710; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
56.0369	6
82.0525	17
98.0475	7
111.0427	7
128.0455	999
172.0718	298

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019711; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
56.0369	15
81.0446	1
82.0526	43
98.0474	30
111.0427	34
128.0455	999
172.0716	49

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019712; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
56.0369	37
69.0447	3
81.0447	6
82.0526	131
83.0604	6
98.0475	100
111.0427	126
128.0455	999
172.0721	11

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019713; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
56.0369	80
69.0448	11
81.0447	47
82.0526	410
83.0604	36
98.0474	281
111.0427	355
128.0454	999

NAME: Metronidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.0717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
INCHI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
INCHIKEY: InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H9N3O3
RETENTIONTIME: 2.1
IONMODE: Positive
Links: MassBank EA019714; CAS 443-48-1; CHEBI 6909; KEGG D00409; PUBCHEM CID; INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N; CHEMSPIDER 4029;
Comment: PrecursorMz=172.0717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
82.0525	2
128.0455	999
172.0716	39

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019901; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
110.0585	3
123.0667	637
181.0861	104
201.077	4
202.1221	5
230.1166	999
232.096	13
245.1034	62
246.1121	10
247.119	43
258.1113	389
259.1183	11
260.1266	29
261.0985	442
275.1141	245
276.1218	237

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019902; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
230.1167	1
291.1456	999

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019903; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
123.0666	17
181.0857	2
230.1167	9
245.1032	4
247.1215	1
258.1113	10
261.098	11
275.1135	8
276.1222	9
291.1456	999

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019904; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
81.0448	5
123.0666	347
124.0749	4
181.086	27
201.079	5
201.1144	7
202.1216	9
217.1097	14
229.1089	30
230.1164	444
232.0971	7
233.1026	18
245.1034	261
246.1115	27
247.1187	65
257.1033	44
258.1112	122
259.119	9
260.1261	9
261.0984	492
275.114	352
276.1214	61
291.1451	999

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019905; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 31
81.0448	46
110.0588	66
111.0665	42
123.0666	549
124.0744	33
151.0394	20
161.0821	10
174.0662	22
181.0861	33
187.098	50
201.0787	19
201.1135	118
202.1212	55
215.0933	15
217.1083	34
229.1087	215
230.1164	575
231.0874	16
232.0963	45
233.1034	216
245.1034	414
246.1112	49
247.0836	17
247.119	111
257.1035	427
258.1109	30
259.0819	27
261.0984	999
275.1139	671
276.1218	9
291.1456	118

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019906; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 66
60.0557	10
72.0317	15
81.0448	234
83.0479	11
86.0587	10
106.0402	10
110.0587	237
111.0667	140
113.0461	10
120.057	11
123.0442	108
123.0666	999
124.0743	83
135.0666	15
137.0598	72
142.0654	8
145.0764	13
146.0713	13
148.0524	13
149.071	68
149.0826	27
151.039	92
156.045	13
161.0823	65
162.0903	30
173.0815	12
174.0658	114
175.061	10
175.0979	28
181.0861	26
184.0864	18
186.0559	22
187.0975	197
188.1047	9
189.0762	16
190.0852	60
191.0927	83
199.0983	59
200.1053	22
201.0776	33
201.1136	277
202.1217	36
203.0927	43
212.0828	12
213.0779	15
214.0843	17
215.0929	63
216.0776	24
216.0997	27
217.0608	17
217.1078	35
219.0761	25
229.1085	525
230.116	170
231.0873	85
232.0955	284
233.1034	524
244.0726	10
245.1034	413
246.1101	13
247.0829	132
247.1194	78
257.1035	608
259.0823	128
261.0983	652
275.1139	418

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019907; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 80
54.0338	21
60.0556	14
68.037	34
72.0315	14
81.0448	440
83.0481	20
91.0543	29
95.0488	16
104.0494	13
106.0398	35
107.0491	29
109.0508	38
110.0587	231
111.0667	104
115.0541	24
119.049	20
121.076	36
123.044	157
123.0666	999
124.0744	111
128.0499	23
130.065	17
132.0442	13
135.0441	27
135.0666	73
137.0599	67
142.0653	48
145.0762	31
146.0598	18
146.0715	71
147.066	21
148.0512	16
148.0739	42
149.0233	25
149.0709	172
149.0826	63
151.0392	50
157.0754	32
158.0595	32
159.0923	41
161.0822	264
162.0899	112
163.0977	23
165.0765	23
172.0744	21
173.0816	63
174.0662	162
174.0899	15
175.0611	55
175.0977	47
176.07	29
184.0869	46
186.0901	40
187.0976	217
189.0766	45
190.0848	105
191.0923	45
199.098	102
201.0772	31
201.1135	251
203.0929	89
211.0978	20
212.0822	24
214.0623	14
215.0694	13
215.0926	90
217.0605	21
217.1105	18
228.1	19
229.1086	288
231.0877	237
232.0956	267
233.1034	287
243.0884	21
245.1033	212
247.0825	102
257.1036	173
259.0824	73
261.0983	90
275.113	63

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019908; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
261.0972	1
291.1455	999

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019909; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
123.0666	16
230.1163	9
245.1027	6
247.1196	2
258.111	9
261.0981	11
275.1139	8
276.1215	10
291.1455	999

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019910; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
81.0447	6
110.0586	5
123.0666	291
124.0747	4
181.0859	24
187.0984	3
201.0785	7
201.114	7
202.1214	12
216.1016	3
217.1087	11
229.1083	23
230.1163	412
232.0974	4
233.1037	12
245.1033	247
246.1112	24
247.1189	57
257.1033	40
258.1111	107
260.1269	5
261.0983	452
275.1139	320
276.1219	44
291.1457	999

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019911; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 41
81.0448	51
110.0587	78
111.0666	43
120.057	7
123.0666	576
124.0745	27
137.0596	5
149.0818	7
151.039	16
161.0824	8
174.0664	7
181.086	28
187.0979	52
191.0928	11
198.0653	4
200.1057	17
201.0784	26
201.1135	98
202.1214	70
203.0925	5
213.1125	6
215.0926	23
216.1005	17
217.1086	35
229.1085	214
230.1163	572
231.0875	9
232.0955	47
233.1034	192
244.0719	11
245.1034	411
246.1111	43
247.0826	15
247.119	111
257.1034	375
258.1111	25
259.0827	27
259.1194	15
261.0984	999
275.114	650
291.1458	118

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019912; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 96
60.0557	13
68.0367	10
72.0318	10
81.0448	211
83.0479	12
86.0586	8
106.04	10
109.0508	16
110.0588	217
111.0666	150
113.0462	10
120.057	9
123.0441	94
123.0667	999
124.0745	86
135.0445	6
135.0667	23
137.0598	53
142.0655	9
146.06	15
146.0714	9
148.0517	13
148.0738	9
149.0236	7
149.0711	59
149.0822	23
151.0391	81
156.0448	18
158.0602	6
159.0919	12
161.0822	67
162.0902	32
163.0984	10
165.0547	28
170.0598	19
170.0712	10
173.0711	9
173.0822	21
174.0553	26
174.0663	115
175.0621	8
175.0978	27
176.0694	9
181.0862	20
184.0865	15
186.0549	14
186.0906	9
187.0873	16
187.0979	177
188.1053	11
189.0777	12
190.0852	40
191.0929	75
198.0663	8
199.098	51
200.1062	19
201.0776	25
201.1136	321
202.05	12
202.1213	38
203.0928	51
205.1089	9
212.0821	15
213.0767	8
213.1136	10
214.085	16
215.0693	13
215.093	55
216.0769	22
216.1007	24
217.0611	8
217.1084	46
218.0798	17
219.076	12
227.0924	11
228.1009	10
229.1086	495
230.1163	174
231.0878	92
232.0956	256
233.1034	502
242.0553	12
243.0882	19
244.0715	11
245.1034	445
246.111	12
247.0826	128
247.1192	70
255.0878	12
257.1035	568
258.1112	6
259.0827	118
259.1192	11
261.0983	642
273.0981	11
275.114	405

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019913; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 105
54.0338	9
60.0556	16
68.037	33
72.0319	13
81.0448	473
83.0479	23
91.0543	28
95.0493	17
104.0494	7
106.04	24
107.0492	20
109.051	32
110.0588	221
111.0666	137
115.0543	24
119.0492	19
120.057	6
121.0762	24
123.0442	162
123.0666	999
124.0744	101
128.0496	23
130.0651	9
132.0446	12
135.0441	26
135.0666	75
137.0598	68
142.0652	47
145.0763	26
146.0601	31
146.0713	68
147.0666	17
148.0521	12
148.0745	33
149.0234	13
149.071	137
149.0822	46
151.039	47
156.0443	25
157.076	15
158.0601	31
159.0918	29
161.0823	251
162.0901	105
163.0979	22
165.0547	13
165.0771	24
170.0602	48
170.0714	34
172.0745	14
173.0712	23
173.0823	33
174.0553	36
174.0663	158
174.0901	11
175.0614	41
175.098	45
176.0695	32
184.087	42
186.0552	16
186.0901	38
187.0865	23
187.0979	244
188.1057	13
189.0771	51
190.0851	96
191.0928	56
198.0663	14
199.0979	95
200.1057	13
201.0774	30
201.1136	236
202.0501	7
203.0929	86
205.1083	8
211.0978	24
212.082	31
213.0772	26
213.1134	9
214.0614	13
214.0852	19
215.0692	26
215.0929	86
216.0767	14
216.1003	11
217.0607	18
217.1084	18
218.0799	8
227.0927	17
229.1085	330
230.1168	28
231.0878	259
232.0956	263
233.1034	266
242.0557	14
243.0877	29
245.1034	207
247.0827	94
247.1187	11
255.0877	14
257.1034	152
259.0828	56
261.0983	76
273.0979	7
275.1139	74

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H18N4O3
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA019914; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 23
106.0399	1
110.0586	2
123.0666	648
181.086	111
187.0972	1
201.0784	5
201.1129	1
228.1005	2
229.1089	5
230.1165	999
232.0969	10
243.0879	1
244.0717	1
245.1033	60
246.1113	11
247.119	42
257.1032	6
258.1113	412
259.1189	15
260.1269	28
261.0984	457
275.114	223
276.1218	252

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020101; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
214.0418	13
215.049	17
250.0183	147
278.0136	999

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020102; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
214.0422	64
215.0497	446
250.0185	605
278.0135	785
296.024	999

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020103; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
214.0417	129
215.0496	999
250.0183	341
278.0128	35

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020104; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
214.0419	415
215.0498	999
250.0183	33

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020105; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
180.0805	20
214.042	999
215.0496	282

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020106; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
179.073	5
180.0807	24
214.0419	999
215.0493	22

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020107; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 5
151.0541	4
178.0649	37
179.0729	39
180.0805	27
214.0419	999

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020108; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
215.0496	432
250.0184	637
278.0132	788
296.0239	999

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020109; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
214.0417	126
215.0498	999
250.0184	368
278.0132	36
296.0238	13

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020110; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
180.0806	6
214.0418	402
215.0497	999
250.0185	35

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020111; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
180.0807	17
214.0418	999
215.0494	281

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020112; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
178.0659	3
179.0721	6
180.0806	23
214.0418	999
215.0498	22

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020113; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
151.0541	4
178.065	32
179.0728	29
180.0807	22
214.0418	999
215.0504	3

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)Nc1c(cccc1Cl)Cl)CC(=O)O
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H11Cl2N1O2
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA020114; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
214.0414	5
215.0493	11
250.0182	139
278.0135	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020201; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
185.096	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020202; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
185.0961	961
231.1016	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020203; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
185.096	999
231.101	77

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020204; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
158.0729	31
170.0725	60
185.096	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020205; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
115.0548	22
142.0779	35
153.0698	140
154.078	159
155.0854	104
158.0727	113
170.0725	440
185.096	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020206; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
115.0542	81
142.0782	126
152.0618	90
153.0699	373
154.0776	343
155.0858	220
169.0648	128
170.0724	999
181.0765	101
185.0961	551

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020207; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
115.0542	467
128.0615	109
141.0699	333
142.0777	545
152.0619	327
153.0699	565
154.0775	578
158.0723	206
169.0649	457
170.0727	999
181.0751	116

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020208; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
185.096	801
231.1015	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020209; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
185.096	999
231.1014	57

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020210; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
154.0778	17
155.0849	11
158.0726	43
170.0725	29
185.096	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020211; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
153.0698	116
154.0775	96
155.0853	83
158.0725	79
170.0724	431
185.0959	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020212; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
115.0542	82
142.0775	113
152.0621	75
153.0697	320
154.0775	323
155.0852	214
158.0725	128
169.0648	143
170.0724	999
181.076	91
185.0961	520

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020213; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
115.0542	574
128.0621	190
141.0699	597
142.0776	477
152.062	519
153.0698	821
154.0776	512
155.0855	167
158.0724	253
169.0647	485
170.0725	999
181.0759	157
185.0958	113

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H14O3
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA020214; CAS 26159-31-9; HMDB HMDB01923; LIPIDMAPS C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
185.096	999

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 35
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020301; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
149.0959	36
161.1324	999
165.0913	14
165.1276	14
179.1065	16
189.0916	25
189.127	35

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 15
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020302; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
161.1326	999
207.1372	518

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 30
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020303; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
105.07	28
149.0954	35
161.1324	999

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 45
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020304; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
105.0698	88
119.0854	89
161.1324	999

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 60
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020305; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
105.0701	433
119.0857	656
161.1323	999

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 75
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020306; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
91.054	234
105.07	606
117.0696	137
119.0854	999
161.1328	310

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 90
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020307; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
91.0543	716
105.07	999
117.0698	300
119.0855	693

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 15
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020308; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
161.1324	999

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 30
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020309; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
147.1166	27
161.1325	999
165.0903	36
189.1281	28
207.1375	160

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 45
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020310; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
105.0699	118
107.0851	43
119.0855	112
147.1166	52
161.1324	999
207.1372	66

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 60
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020311; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
105.07	363
107.086	134
119.0855	747
149.096	176
161.1325	999
165.0913	93

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 75
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020312; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
105.0698	739
119.0856	999
149.0961	275
161.1325	398

NAME: Ibuprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
INCHI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
INCHIKEY: InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N
COLLISIONENERGY: 35
FORMULA: C13H18O2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA020314; CAS 51146-56-6; KEGG D03715; PUBCHEM CID; INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N; CHEMSPIDER 36498;
Comment: PrecursorMz=207.138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
119.0853	30
149.0964	63
161.1324	999
165.091	36
165.1269	28
179.1061	32
189.091	73
189.1272	89

NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0469
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
INCHI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H11ClO3
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA020401; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695;
Comment: PrecursorMz=215.0469, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
77.0384	40
159.0308	999
169.0171	54

NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0469
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
INCHI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H11ClO3
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA020403; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695;
Comment: PrecursorMz=215.0469, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
77.0385	568
105.0448	435
159.0309	999

NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0469
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
INCHI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H11ClO3
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA020404; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695;
Comment: PrecursorMz=215.0469, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
53.0386	343
77.0387	999
95.0496	417
105.045	539

NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0469
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
INCHI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H11ClO3
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA020409; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695;
Comment: PrecursorMz=215.0469, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
53.0385	301
77.0384	899
95.0491	273
159.0301	999
169.0171	393

NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0469
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
INCHI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H11ClO3
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA020411; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695;
Comment: PrecursorMz=215.0469, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
53.0385	697
77.0385	678
95.0492	504
96.0526	558
105.0447	999

NAME: Clofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0469
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
INCHI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
INCHIKEY: InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H11ClO3
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA020413; CAS 882-09-7; CHEBI 34648; KEGG D07723; PUBCHEM CID; INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N; CHEMSPIDER 2695;
Comment: PrecursorMz=215.0469, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 5
53.0386	810
77.0384	999
95.0488	513
96.0525	663
105.0446	695

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020501; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
105.0333	22
177.0546	10
209.0962	999

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020502; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
105.0333	28
177.0551	7
194.0727	2
209.0961	319
255.1017	999

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020503; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
77.0385	10
105.0335	289
177.0547	95
194.072	17
209.0962	999
255.1016	275

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020504; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
53.0388	4
77.0384	31
103.0541	11
105.0335	999
131.0489	44
177.0547	255
181.1013	10
194.0725	94
209.096	949

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020505; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
53.0387	10
77.0386	99
93.0697	8
95.0494	9
103.0543	48
105.0336	999
121.0648	13
131.0493	60
131.0609	5
149.0599	6
165.07	6
166.0781	8
177.055	158
181.1008	9
191.0848	8
194.0727	121
209.0961	148

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020506; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
51.0227	5
53.0385	34
77.0386	301
91.0543	16
93.0699	33
95.0492	32
103.0542	150
105.0335	999
105.0447	96
121.0646	19
131.0491	55
131.0609	9
165.0699	17
166.0776	26
177.055	66
194.0726	108

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020507; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
53.0385	80
77.0386	824
79.0545	18
81.0333	14
91.0542	60
93.0698	45
95.0491	111
103.0542	312
105.0334	999
105.0447	278
121.0646	24
131.0493	40
131.0609	22
165.0698	85
166.0779	26
177.055	24
191.0864	11
194.073	68

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020508; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
105.0333	26
177.0548	4
194.0727	4
209.0961	315
255.1016	999

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020509; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
77.0384	6
105.0335	309
131.049	6
177.0546	84
194.0725	14
209.0962	999
255.1015	257

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020510; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
53.0385	7
77.0386	29
93.0701	3
103.0543	11
105.0335	999
131.0492	41
177.0547	241
181.1012	6
194.0726	97
209.0962	928
255.1026	13

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020511; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
53.0385	10
77.0386	90
91.0543	4
93.0699	10
95.0491	8
103.0543	56
105.0335	999
121.0647	9
131.0492	66
149.0599	7
166.0773	9
177.0546	149
177.0658	25
181.1012	12
191.0856	7
194.0726	118
209.0961	130

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020512; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
53.0385	42
77.0386	271
79.0543	8
81.0335	5
91.0543	11
93.0699	31
95.0491	26
103.0542	120
105.0335	999
105.0445	87
121.0647	18
131.0491	41
131.0603	14
165.0691	15
166.0778	22
177.0547	53
177.0657	21
191.0854	7
194.0726	94

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020513; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
51.0228	8
53.0386	104
77.0386	824
79.0542	8
81.0335	11
91.0542	42
93.0699	38
95.0491	106
103.0542	327
105.0335	999
105.0447	276
131.0491	40
131.0602	21
149.0591	7
165.0698	89
166.0775	18
177.055	14
194.0725	74

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H14O3
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA020514; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
105.0335	16
177.0545	9
209.0961	999

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020701; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
86.9997	4
110.9997	27
129.0101	1
131.0731	7
138.9948	299
139.0056	35
159.068	21
174.0915	999
202.0864	21
312.0788	63

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020702; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
138.9947	611
174.0915	182
202.0863	4
220.0976	2
312.0781	11
358.0845	999

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020703; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
138.9945	999
174.0913	45
312.0782	3

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020704; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
86.9997	1
110.9995	2
138.9945	999
159.0677	1
174.0912	20

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020705; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
51.0229	3
75.0228	1
79.0178	2
86.9996	14
110.9996	6
114.9947	2
129.0101	3
131.073	4
138.9945	999
139.0056	154
159.0679	4
174.0912	11

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020706; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
50.0151	6
51.0229	21
55.0178	1
60.984	1
62.9631	1
75.023	7
79.0179	9
80.0257	6
86.9997	76
93.0334	4
110.9996	41
114.9947	9
129.0102	17
131.073	12
138.9948	999
140.003	4
159.068	6

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020707; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 24
50.0151	9
51.0229	34
55.0178	1
62.9633	1
74.0151	1
75.023	52
79.0179	16
80.0258	12
84.9839	2
86.9997	142
88.9787	2
93.0335	6
94.0419	1
108.0208	1
110.9996	105
113.987	2
114.9945	17
129.0102	33
130.0652	1
131.073	17
138.9947	516
139.0057	999
140.003	7
159.0686	4

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020708; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
110.9946	1
138.9946	611
174.0915	188
202.0864	4
220.097	2
312.0785	10
358.0841	999

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020709; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
138.9946	999
174.0914	43
202.0864	1
312.0786	3
358.0853	6

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020710; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
86.9997	1
110.9992	1
138.9946	999
159.0679	1
174.0914	21

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020711; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
51.023	3
79.0179	1
80.0257	1
86.9997	12
110.9996	6
114.9945	1
129.0102	2
131.073	3
138.9946	999
139.006	124
159.0678	4
174.0914	11

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020712; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
50.0151	3
51.0229	19
55.0179	1
75.0229	5
79.0178	8
80.0257	4
86.9996	72
93.0336	4
108.0203	1
110.9996	36
114.9946	8
129.0102	18
131.073	14
138.9946	999
139.0055	538
140.0029	4
159.0679	5
174.0916	5

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020713; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
50.0151	9
51.0229	33
55.0178	1
60.984	1
62.9633	2
74.0152	1
75.023	46
79.0179	15
80.0257	11
84.9841	2
86.9997	133
88.9789	2
93.0336	6
94.0414	1
108.0207	2
110.9997	100
113.9867	1
114.9946	15
128.0023	1
129.0102	33
131.073	16
138.9947	496
139.0057	999
140.0028	7
159.0678	3
174.0918	1

NAME: Indomethacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.0841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
INCHI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIKEY: InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H16ClNO4
RETENTIONTIME: 12.9
IONMODE: Positive
Links: MassBank EA020714; CAS 53-86-1; CHEBI 49662; KEGG C01926; PUBCHEM CID; INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N; CHEMSPIDER 3584;
Comment: PrecursorMz=358.0841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
86.9997	4
110.9996	24
129.0103	1
130.0651	1
131.073	6
138.9946	283
139.0058	31
159.0679	25
174.0914	999
202.0863	20
312.0785	62
340.0731	1

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020801; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
223.0993	13
224.1071	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020802; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
224.1071	618
241.1096	25
242.1177	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020803; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
223.1	9
224.1071	999
241.1097	7
242.1174	106

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020804; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
180.0816	1
208.0751	3
209.0835	33
223.0999	10
224.107	999
241.1098	1

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020805; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
180.0807	10
181.0881	6
194.0963	4
208.0757	16
209.0835	362
222.0917	15
223.0997	15
224.1071	999
242.1187	2

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020806; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
167.0723	3
178.061	2
179.0733	7
180.0807	142
181.0886	64
183.0678	11
191.0736	2
194.0966	16
195.0998	3
196.0761	9
196.1118	2
208.0757	150
209.0836	999
222.091	45
223.0993	31
224.1068	547

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020807; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
154.0647	5
155.0725	6
166.0648	8
167.0731	9
179.073	28
180.0807	684
181.0886	167
183.0678	35
192.0801	4
193.0892	8
194.0596	8
194.0965	38
195.0685	5
196.0753	13
204.0807	8
206.0955	4
207.0684	11
208.0757	525
209.0834	999
211.0623	5
222.0913	60
223.0994	33
224.1066	153

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020808; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
179.0726	1
191.0722	1
208.0766	2
222.0919	1
223.1	3
224.107	656
241.1097	15
242.1176	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020809; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
180.0814	1
209.0836	1
223.0993	9
224.1071	999
241.1097	7
242.1175	94

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020810; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
180.0803	1
208.075	2
209.0835	29
222.0916	1
223.0993	11
224.1071	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020811; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
179.0723	1
180.0808	9
181.0885	8
191.0734	1
194.0964	3
196.0758	1
196.1119	1
206.0966	1
207.0677	1
208.0756	17
209.0836	361
222.0915	14
223.0999	10
224.1071	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020812; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
179.0729	4
180.0807	136
181.0885	66
182.0599	2
183.0677	14
194.0596	1
194.0965	14
195.0678	3
196.0755	9
196.1114	3
204.0803	2
206.0971	2
207.0681	5
208.0756	150
209.0835	999
222.0912	39
223.0994	27
224.107	561

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020813; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
154.0651	4
155.0731	4
166.0651	6
167.073	8
179.073	32
180.0809	673
181.0885	152
182.0599	10
183.0677	33
191.073	4
192.0806	3
193.0887	6
194.0599	8
194.0964	40
195.0679	7
195.1005	1
196.0755	12
204.0807	5
207.0679	10
208.0758	537
209.0836	999
211.0623	3
222.0913	55
223.0989	25
224.1069	154

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H15N1O2
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank EA020814; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
223.0993	9
224.1071	999

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020901; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
121.0638	7
138.9934	10
207.1009	2
276.0782	515
316.1096	999
326.0944	3
344.1042	135

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020902; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
138.9943	37
276.0784	238
316.1094	476
344.1042	57
362.115	999

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020903; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
87.044	18
121.0648	382
138.9945	999
161.0961	135
189.0906	20
207.1021	78
276.0785	708
316.1096	893
344.1038	33

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020904; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
59.0491	14
87.0439	22
121.0647	543
138.9944	999
161.0958	117
316.1087	15

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020905; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
59.0491	24
77.0386	13
91.0542	20
93.0698	58
103.054	27
120.0568	16
121.0647	802
138.9944	999
161.0955	45

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020906; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
59.0492	39
77.0385	57
91.0542	118
93.0698	181
103.0541	217
110.9994	31
120.0573	16
121.0647	880
129.0107	20
138.9944	999
139.0058	347

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020907; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
59.0491	37
77.0385	247
91.0541	291
93.0697	251
95.0492	31
103.0541	500
105.0445	79
110.9995	135
120.0572	40
121.0646	673
129.0106	41
138.9944	737
139.0055	999

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020908; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
121.0645	16
138.9945	17
276.0782	243
316.1094	486
344.1046	51
362.1149	999

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020909; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
87.0442	28
121.0647	426
138.9944	999
161.0959	147
189.0907	17
207.1014	69
276.0783	614
316.1096	985
344.1055	25
362.116	26

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020910; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
59.0491	12
87.0439	19
120.0569	11
121.0647	508
138.9944	999
161.0959	111
189.0913	10
276.0776	14
316.1103	21

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020911; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
59.0491	22
91.0541	21
93.0697	45
103.0541	29
120.0569	19
121.0646	743
138.9943	999
139.0055	58
161.0958	27
189.0914	10

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020912; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
59.049	28
77.0386	55
91.0541	114
93.0698	148
103.0541	176
110.9998	27
120.0567	27
121.0647	826
138.9944	999
139.0056	319

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020913; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
59.0491	51
77.0385	244
91.0541	301
93.0698	210
95.0491	29
103.0541	472
105.0446	66
110.9995	89
121.0647	679
129.01	61
138.9944	683
139.0056	999

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H20ClNO4
RETENTIONTIME: 10.6
IONMODE: Positive
Links: MassBank EA020914; CAS 41859-67-0; CHEBI 47612; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
121.0635	3
138.9932	5
138.9952	7
276.0783	523
316.1097	999
326.0949	4
344.1043	124

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021201; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
158.9763	999
172.9915	20
186.9711	69
204.9817	531
215.0398	9
259.0289	10
273.044	293

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021202; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
70.0399	1
342.0771	999

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021203; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
67.0544	8
69.0699	185
70.04	38
158.9763	546
172.9561	6
172.9918	6
186.9713	82
190.9665	10
204.982	88
259.0287	34
273.0447	32
342.077	999

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021204; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
67.0541	13
69.0699	216
70.04	30
158.9763	999
172.9555	50
172.9926	5
186.9712	106
190.9661	47
204.9816	21
256.0048	5
259.0286	34
342.0764	27

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021205; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
67.0543	9
69.0699	110
70.04	20
158.9764	999
172.9556	95
186.9715	25
190.9662	39

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021206; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
67.0541	4
69.0699	56
70.04	20
89.0384	4
98.9998	3
122.9996	25
124.0071	7
132.9608	2
139.0057	6
152.0022	5
158.9764	999
172.9558	146
190.966	11

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021207; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
67.0541	4
69.0699	29
70.04	20
72.9843	4
89.0387	16
98.9997	18
122.9996	116
124.0075	38
132.9605	13
139.006	8
144.9612	5
152.0021	6
158.9764	999
172.9564	153

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021208; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
69.0697	2
70.0397	1
273.0447	2
342.0769	999

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021209; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
67.0542	5
69.0699	191
70.0399	45
158.9762	598
172.9555	10
172.992	15
186.9711	90
190.9659	6
204.9816	109
256.0044	5
259.0284	53
273.0441	30
342.0766	999

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021210; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
67.0541	11
69.0699	197
70.0399	33
158.9763	999
172.9555	56
172.9918	9
186.9711	114
190.966	52
204.9817	26
256.0034	4
259.0285	36

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021211; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
67.0542	7
69.0699	111
70.0399	20
158.9763	999
172.9555	106
186.9712	30
190.9661	38
259.0292	2

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021212; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
67.0541	5
69.0699	54
70.04	17
84.0554	2
98.9997	2
122.9995	24
124.0075	6
139.0056	6
152.0022	5
158.9763	999
172.9555	150
172.9667	13
186.9707	4
190.9663	14

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021213; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
67.0542	3
69.0699	25
70.04	20
72.984	2
84.0556	2
89.0386	14
98.9996	24
122.9996	123
124.0074	36
132.9606	15
139.0057	7
144.9603	2
152.0024	5
158.9763	999
172.9555	148
172.9667	74

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank EA021214; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
158.9763	999
172.9558	3
172.9918	25
186.9712	104
204.9818	548
215.0387	10
256.0034	3
259.0284	15
273.0442	315

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021301; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
72.0445	4
72.0808	3
91.0543	11
100.0758	29
119.0494	999
192.1387	117

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021302; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
119.0486	20
192.1385	999

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021303; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
72.0444	5
91.0543	5
100.0757	5
119.0492	163
192.1386	999

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021304; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
65.0385	1
72.0444	39
72.0811	4
91.0542	34
100.0757	44
119.0492	999
192.1385	834

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021305; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
65.0386	5
72.0445	43
72.0807	3
91.0543	102
100.0758	29
109.0649	10
118.0651	2
119.0493	999
192.1377	103

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021306; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
65.0385	19
67.0544	8
72.0444	42
91.0543	419
93.0696	4
100.0757	16
109.0647	49
118.0654	12
119.0492	999
119.0605	153

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021307; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
55.0177	3
65.0386	48
67.0542	12
72.0445	36
77.0386	3
91.0543	999
93.07	4
95.0489	6
100.0756	5
109.0648	88
118.0652	42
119.0493	688
119.0605	278

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021308; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
119.0491	18
176.1072	1
192.1385	999

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021309; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
72.0444	4
91.0542	5
100.0757	6
119.0492	172
176.1068	1
192.1384	999

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021310; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
65.0386	1
72.0444	42
72.0808	4
91.0542	39
100.0757	42
109.0649	4
119.0493	999
192.1385	789

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021311; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
65.0385	5
67.0542	1
72.0444	39
72.0808	2
77.0386	1
91.0543	106
93.0702	1
100.0757	31
109.0648	12
118.0651	2
119.0492	999
192.1384	123

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021312; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
55.0176	1
65.0386	19
67.0542	7
72.0444	45
72.0808	2
77.0389	1
91.0543	427
93.0699	3
95.0488	2
100.0757	18
109.0648	47
118.0652	12
119.0492	999
119.0604	149
192.1384	19

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021313; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
55.0178	3
65.0386	35
67.0542	9
72.0444	33
72.0808	2
77.0386	4
91.0543	999
93.0699	6
95.0491	3
100.0757	4
109.0648	78
118.0652	38
119.0492	664
119.0604	280

NAME: DEET; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1
INCHI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H17NO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA021314; CAS 134-62-3; KEGG C10935; PUBCHEM CID; INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N; CHEMSPIDER 4133;
Comment: PrecursorMz=192.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
72.0444	5
72.0808	3
91.0542	11
100.0757	27
119.0492	999
192.1383	35

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023001; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
77.0387	4
105.0335	186
151.039	999

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023002; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
105.0335	3
151.0388	9
229.0859	999

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023003; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
105.0335	118
151.039	308
229.0861	999

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023004; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
53.0386	2
77.0386	5
95.0493	1
105.0335	420
151.039	999
229.0858	240

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023005; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
53.0386	4
68.9974	1
77.0386	12
81.0332	1
95.0492	37
105.0335	436
108.0208	5
123.0441	10
136.0161	1
151.039	999
168.0567	3

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023006; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
53.0386	20
55.0178	2
65.0386	11
67.0543	8
68.9971	4
77.0386	45
79.0177	1
80.0257	5
81.0335	6
93.0334	1
95.0492	234
105.0335	418
105.0449	44
108.0206	42
110.0366	1
111.0441	1
121.0396	5
123.0442	35
136.0155	5
140.0621	3
141.0544	2
151.039	999
168.0568	9

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023007; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 28
51.0229	6
52.0308	5
53.0386	66
55.0178	8
65.0386	55
67.0542	36
68.9972	14
77.0386	145
79.0179	2
80.0257	20
81.0336	13
93.0335	5
95.0492	675
98.0362	6
105.0335	424
105.0448	132
108.0206	201
110.0363	3
111.0439	5
121.0397	14
123.0442	69
136.0156	13
139.0545	4
140.062	13
141.0544	6
151.039	999
152.0624	5
168.0573	17

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023008; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
105.0333	2
151.039	9
229.0858	999

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023009; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
105.0335	112
151.039	308
229.0859	999

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023010; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
53.0385	1
77.0385	3
95.0492	1
105.0335	422
151.039	999
211.0757	1
229.0858	244

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023011; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
53.0385	5
77.0385	14
95.0491	33
105.0335	421
108.0206	3
123.0441	9
136.0151	1
151.0389	999
168.057	3
229.0858	15

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023012; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
51.0228	1
53.0385	20
55.0177	1
65.0385	9
67.0542	8
68.9971	3
77.0386	43
79.0179	1
80.0257	3
81.0335	4
93.0334	1
95.0491	225
105.0335	416
105.0446	39
108.0206	40
110.0357	1
121.0396	4
123.0441	36
136.0155	5
140.0621	1
141.0544	2
151.0389	999
152.062	1
168.0571	7

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023013; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
51.0229	4
52.0307	3
53.0385	66
55.0178	9
65.0386	55
67.0542	33
68.9971	12
77.0386	154
79.0177	2
80.0256	16
81.0334	13
93.0334	7
95.0491	733
98.0362	5
105.0335	446
105.0446	135
108.0205	224
111.044	5
121.0396	14
123.0441	75
136.0153	14
139.0542	5
140.062	14
141.0546	6
151.0389	999
152.0623	5
168.057	17

NAME: Benzophenone-3; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 229.0859
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
INCHI: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
INCHIKEY: InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H12O3
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA023014; CAS 131-57-7; KEGG C14285; PUBCHEM CID; INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N; CHEMSPIDER 4471;
Comment: PrecursorMz=229.0859, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
77.0386	4
105.0335	183
151.039	999

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023101; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
325.9487	1
399.1632	1
466.043	1
526.0667	12
602.9109	26
652.9724	26
730.8223	10
743.8567	5
747.8488	7
785.8667	1
803.877	999

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023102; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
293.9159	345
526.0694	140
602.913	398
803.8747	999
821.8852	451

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023103; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
293.9767	37
321.1085	232
357.9582	140
362.9827	76
374.9835	999
431.0095	272
435.0036	135
449.0202	793
451.8274	202
500.8825	252
528.8743	322
542.8901	170
591.9461	88
626.7758	78

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023104; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
175.0258	75
193.0376	61
257.9421	46
275.9507	85
285.9363	68
301.9306	571
321.1088	138
357.9563	251
362.9827	67
374.9834	999
411.8345	61
413.8148	74
449.022	79
451.8281	165
500.8799	369
528.8759	94

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023105; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
119.0364	104
132.0442	114
142.0293	118
145.0392	101
147.031	184
158.0235	172
175.0272	199
176.0345	110
257.9409	682
270.9355	166
273.9354	960
275.9523	139
285.9355	119
297.9359	113
301.9308	999
319.9395	113
325.9489	111
374.9843	219
398.8484	121

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023106; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
114.0334	169
132.0449	162
142.0289	253
145.0395	389
175.0262	162
193.036	168
228.9382	191
257.9413	851
273.9357	999
293.9296	422
301.931	454
325.9477	162

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023108; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
293.9407	231
293.9776	125
492.9912	65
602.9127	244
652.9715	268
803.8778	999
821.8881	336

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023109; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
325.9466	103
357.9555	90
362.9833	67
374.9833	999
431.0103	247
435.0038	169
449.0199	714
451.8273	154
466.0441	88
500.8799	281
528.8746	256
542.8916	232
591.9459	106
602.9146	115
626.7765	61

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023110; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
257.9421	67
273.9349	162
275.9508	60
293.9185	236
297.935	72
301.9308	576
319.9401	121
321.1088	139
357.9564	233
362.9851	126
374.9832	999
411.8336	50
413.8137	79
449.0206	67
451.8274	132
500.8796	369
528.8739	132
626.7791	71

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023111; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
114.0342	114
142.0286	152
158.0235	167
175.0263	189
176.034	158
257.9407	636
270.9373	154
273.9355	999
293.9287	536
301.9307	978
325.9558	165
374.9832	211
398.8492	173
492.9903	103

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023112; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
119.0361	259
132.0445	287
147.0315	697
176.0346	234
228.9386	346
257.9411	941
270.9366	357
273.9357	999
275.9509	234
301.9296	529
325.9562	255

NAME: Iohexol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 821.8876
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
INCHI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIKEY: InChIKey=NTHXOOBQLCIOLC-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H26I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023114; CAS 66108-95-0; KEGG D01817; PUBCHEM CID; INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N; CHEMSPIDER 3599;
Comment: PrecursorMz=821.8876, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
293.9409	6
399.1636	2
526.0685	8
602.9115	25
652.9714	26
730.8232	8
743.8571	4
747.8512	7
785.8651	2
803.8765	999

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023201; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
219.0932	3
227.1062	1
228.113	1
231.0544	1
233.1087	29
256.1447	37
276.1511	668
302.1298	999
320.1402	70

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023202; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
302.1305	20
320.1405	999

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023203; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
70.0651	1
205.0767	1
219.093	9
228.1132	2
233.1086	85
256.1447	31
274.1358	7
276.151	612
282.1237	1
302.1303	795
320.1409	999

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023204; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
58.0652	1
70.0652	5
177.0827	1
192.0817	3
201.1028	2
203.0619	6
204.0696	15
205.0775	30
206.0852	9
207.093	8
213.102	2
215.0984	4
219.0929	57
220.1005	3
223.0625	1
226.0979	1
227.1058	11
228.1135	9
231.0561	6
231.0925	2
233.1087	392
241.1209	2
247.1118	2
248.1201	2
254.1287	2
256.1446	81
259.0881	4
259.1238	2
274.0983	3
274.1353	19
276.1506	249
277.0975	1
282.1236	39
300.1357	7
302.1302	999
320.1405	330

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023205; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 90
58.0651	1
70.0652	13
136.0557	1
152.0747	3
159.0928	1
163.0423	2
163.0668	6
164.0508	6
165.0592	2
165.0825	15
172.076	7
175.0663	2
176.0746	16
177.0581	2
177.0825	6
179.0614	9
179.0985	10
184.0637	5
185.0711	19
185.1084	2
186.0589	1
187.0667	7
188.0508	2
189.0825	10
190.0657	9
190.0902	1
191.0622	22
191.0984	4
193.0768	3
196.0874	1
198.0692	7
198.1029	4
199.0757	5
200.0827	1
201.1016	3
202.0896	2
203.0617	73
204.0696	82
204.1062	23
205.0776	227
206.0854	28
207.0929	20
211.1109	13
212.082	6
212.1182	3
213.1021	12
215.0981	9
216.0733	2
217.0771	8
218.0852	23
219.0931	104
220.0996	3
221.0728	3
223.0643	7
225.0907	8
226.0979	29
226.1343	15
227.0824	2
227.106	15
228.1132	13
230.0835	3
230.1287	3
231.0566	268
233.1087	446
239.1062	1
241.1206	2
245.0723	8
245.1084	5
246.104	3
246.1413	7
248.1184	4
249.0679	6
252.0757	3
253.0847	14
254.0926	61
254.1288	27
256.1448	31
258.1402	12
259.0879	16
272.1018	12
273.0908	3
274.0988	56
274.1353	24
276.151	38
277.0976	2
282.1239	253
292.1092	13
300.1346	52
302.1303	999
320.14	272

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023206; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 146
56.0495	3
70.0652	17
109.0446	2
116.0496	8
130.0654	8
135.048	10
136.0559	23
137.0634	3
143.0605	5
143.0733	2
144.0451	6
144.056	2
144.0809	3
146.04	2
148.0557	21
149.0511	2
149.0637	6
150.0721	7
151.0428	2
151.0671	6
152.0745	40
155.061	8
156.0683	15
157.0759	16
158.06	4
159.0542	2
159.0922	5
160.0562	3
161.0512	5
161.064	8
162.0354	17
162.0588	3
162.0719	6
163.0432	11
163.0668	39
163.0796	2
164.0507	24
165.0449	6
165.0588	7
165.0825	78
167.0605	5
169.0762	7
170.0711	3
171.055	3
171.0918	29
172.0762	8
174.0591	8
175.0668	23
176.0502	11
176.0746	118
177.0582	13
177.0823	17
178.0291	2
178.0536	14
178.0667	14
178.0896	3
179.0617	39
179.0983	44
181.0753	2
183.0914	8
184.0633	17
184.0873	2
185.0712	58
185.1088	5
186.0583	4
186.1017	2
187.0667	31
188.0504	10
188.0744	2
189.0465	13
189.0824	138
190.0655	25
190.0901	7
191.062	66
191.0979	14
192.0701	13
193.0774	14
195.0331	5
196.087	7
197.0491	7
197.0708	3
197.0957	10
198.0684	17
198.1029	26
201.0825	2
202.029	2
202.0543	4
202.0893	5
203.0617	223
204.0696	96
204.1061	89
205.0776	307
206.0851	20
207.093	26
210.1026	10
211.1108	44
212.0827	9
213.1016	12
215.026	3
215.0984	10
217.041	12
217.0772	28
218.0853	46
219.0573	4
219.093	72
221.0724	5
223.0637	17
224.0448	3
224.0823	8
224.1191	2
225.0911	15
225.1254	6
226.0614	18
226.0977	56
226.1341	17
227.0819	4
228.1133	5
230.1086	9
230.1287	3
231.0567	999
232.0645	5
233.1085	146
235.0523	2
238.1331	4
239.081	3
239.1048	3
243.0563	4
245.0724	34
246.1399	5
249.0674	18
252.0766	11
253.0851	18
254.0925	137
254.1285	32
256.1337	3
258.1401	19
259.0882	22
263.0814	7
272.1021	27
273.0906	2
274.0988	61
282.1236	135
292.1094	16
300.1342	30
302.1306	262
320.1407	72

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023207; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 163
56.0495	4
58.0653	2
70.0652	11
89.0387	5
92.0494	4
103.0546	4
107.0289	2
109.0449	15
110.0403	4
115.0542	8
116.0497	28
117.0576	6
122.0403	14
128.0494	10
129.0574	5
130.0653	30
131.0605	8
132.0246	3
133.0451	4
134.0402	19
134.06	5
135.0481	46
136.0559	52
137.0269	8
137.0513	5
137.0635	5
140.0493	5
142.0656	6
143.0607	15
143.0733	7
144.0446	8
144.0561	10
144.081	4
146.0395	7
147.0476	3
148.0558	118
149.0511	12
149.0635	14
150.0349	5
150.0591	9
150.0715	10
151.0428	14
151.0673	7
152.0499	7
152.0746	86
155.0605	34
156.0684	47
157.0763	23
158.0606	7
159.0539	6
159.0926	3
160.043	4
160.0562	9
161.0272	11
161.0512	26
161.0639	30
162.0353	49
162.0587	17
162.072	13
163.0429	37
163.0667	50
163.0796	2
164.0508	37
164.0742	3
165.045	8
165.0592	6
165.0824	51
167.0602	9
169.0175	3
169.0764	17
170.0715	10
170.0836	5
171.055	7
171.092	30
172.0755	7
173.0508	10
174.0352	6
174.0591	32
175.0304	5
175.0669	84
176.0504	22
176.0746	195
177.0585	26
177.0822	19
178.029	3
178.0539	21
178.0661	19
179.0617	43
179.0982	29
180.0459	2
181.0766	2
182.0713	7
182.0854	2
183.0552	4
183.0923	7
184.0634	17
184.0875	2
185.0712	67
186.059	7
187.0668	55
188.0389	33
188.0747	6
189.046	27
189.0825	413
190.0656	33
190.0906	6
191.0618	72
191.098	7
192.0697	11
193.0772	9
195.0329	16
196.0871	12
198.0689	17
198.1031	14
199.0496	2
201.0829	6
202.0304	3
202.0542	7
203.0617	341
203.0987	42
204.0695	41
204.106	55
205.0775	177
206.0856	4
207.0931	13
210.0657	4
210.1031	15
211.0863	2
211.1106	27
212.0826	4
213.1019	3
215.0255	9
215.0975	4
216.0337	9
217.0412	25
217.0773	38
218.049	8
218.0852	25
219.0563	6
219.093	25
223.0628	11
224.0461	9
224.0822	7
224.118	2
225.0534	6
225.0909	5
225.1254	2
226.0614	13
226.0981	22
230.1099	8
231.0567	999
233.1088	19
235.0525	3
245.0722	29
249.0672	18
252.0762	8
253.0846	4
254.0926	41
259.0884	6
263.082	2
272.102	8
274.0987	12
282.123	12

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023208; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
276.1504	9
302.1301	17
320.1405	999

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023209; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
70.0652	1
207.0933	1
219.0929	9
228.1128	1
233.1086	94
256.1446	32
259.1248	1
274.135	7
276.1509	636
302.1301	826
320.1406	999

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023210; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 41
58.0651	1
70.0652	4
185.0713	1
191.0615	1
192.0692	1
192.0824	2
201.1026	2
203.0616	6
204.0695	12
205.0773	27
206.0853	10
207.0929	6
212.0822	1
213.1025	2
215.098	3
218.0853	1
219.093	53
220.1008	3
226.0978	3
227.1055	11
228.1133	10
230.0847	1
231.0566	6
231.0929	3
233.1088	338
241.1209	2
245.1086	2
247.1118	2
248.1197	2
254.0925	1
254.1283	2
256.1446	72
259.0882	3
259.1244	3
274.099	2
274.135	16
276.1509	232
282.1237	41
300.1341	8
302.1298	999
320.1407	343

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023211; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 123
56.0494	1
70.0652	11
135.0477	1
136.0556	2
150.072	1
152.0748	2
156.0676	1
157.0757	2
159.092	1
161.051	1
163.0428	2
163.0666	7
164.0507	4
165.0823	17
171.0917	5
172.0757	8
175.0666	1
176.051	2
176.0745	15
177.0579	3
177.0823	8
178.0899	1
179.0616	10
179.0734	1
179.0979	10
184.0632	3
185.0709	19
185.1071	3
186.059	1
187.0665	9
188.0506	2
189.0459	3
189.0822	10
190.054	3
190.066	8
191.0615	21
191.0743	6
191.0981	4
192.0695	9
192.0817	5
193.0771	3
196.087	1
197.0488	2
197.0709	1
197.0948	2
197.1075	2
198.0663	5
198.0791	3
198.1026	5
199.0742	3
199.0863	2
200.0811	1
201.1024	3
202.0532	2
202.0904	2
203.0615	74
204.0693	77
204.1059	23
205.0772	218
206.0849	24
207.0928	18
210.1029	2
211.1104	15
212.0819	5
212.1185	1
213.0896	2
213.1023	14
215.098	12
216.0696	3
217.0403	1
217.0771	9
218.085	26
219.0928	101
220.1007	3
221.0713	1
223.0641	8
225.0532	1
225.1024	1
225.1262	3
226.061	2
226.0975	30
226.134	13
227.1054	16
227.1168	3
228.1132	16
230.1093	2
230.129	3
231.0565	279
232.064	1
233.1086	478
235.0875	1
238.0607	1
239.1048	1
241.1209	2
243.0574	1
245.0725	9
245.1089	6
246.1041	4
246.1401	5
247.1111	2
248.1195	3
249.0665	5
252.0765	2
253.0845	14
254.0925	58
254.1286	28
256.1445	31
258.1401	11
259.0878	18
259.1247	2
263.0809	1
272.083	3
272.1029	11
273.0912	5
274.0986	56
274.1349	29
276.1507	44
277.0985	3
282.1236	248
292.1091	10
300.1341	54
302.13	999
320.1403	306

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023212; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 188
56.0495	5
58.0652	2
70.0652	14
109.0448	3
110.0403	1
115.0544	1
116.0495	8
117.0574	2
122.0403	2
128.0496	1
130.0653	7
134.0402	3
135.048	9
136.0557	22
137.0267	2
137.064	1
140.0493	1
142.0647	3
143.0604	5
143.0731	3
144.0445	6
144.0556	4
144.0808	2
148.0558	19
149.0508	4
149.0636	3
150.0589	2
150.0716	5
151.043	4
151.0666	6
152.0503	2
152.0745	37
155.0605	7
156.0682	14
157.0761	11
158.0603	4
159.0919	7
160.0563	3
161.0511	5
161.0636	10
162.0351	17
162.0593	4
162.0716	5
163.0429	14
163.0668	39
163.0787	3
164.0507	19
165.046	4
165.0585	10
165.0823	78
167.0606	3
169.0761	8
170.0712	5
170.0838	2
171.0554	3
171.0918	26
172.0558	1
172.0759	10
174.059	5
175.0667	23
176.0509	11
176.0745	113
177.0463	2
177.0586	12
177.0823	20
178.0291	3
178.0538	14
178.0663	12
178.0898	4
179.0616	39
179.0745	4
179.098	40
183.079	3
183.0915	7
184.0633	13
184.0868	2
185.071	56
185.1071	5
186.0589	5
186.102	1
187.0667	27
188.0507	10
188.0746	3
189.0457	14
189.0824	138
190.0303	3
190.0537	12
190.0664	24
190.0901	9
191.0616	63
191.074	13
191.0982	12
192.0694	8
192.0821	3
193.0537	4
193.0774	11
195.033	5
196.087	7
197.0483	5
197.0713	5
197.0947	8
198.0661	14
198.0788	8
198.1026	26
199.0864	4
200.0813	3
201.0826	4
201.1027	2
202.0545	4
202.0907	4
203.0616	215
203.0982	24
204.0694	84
204.1059	95
205.0773	302
206.0851	19
207.0564	6
207.0929	31
210.0663	3
210.1024	7
211.0871	3
211.1105	45
212.0823	7
213.0905	2
213.1024	9
215.0252	3
215.0609	1
215.0981	11
216.0699	3
217.0408	14
217.0772	30
218.0488	7
218.062	3
218.0851	47
219.0562	4
219.0929	73
221.0719	6
223.0639	16
224.0451	6
224.0821	6
224.1189	2
225.0528	6
225.0899	12
225.1024	4
225.1263	5
226.0614	14
226.0976	55
226.1338	16
227.0814	3
227.1052	4
227.1175	4
228.1133	6
230.0492	2
230.0835	1
230.1088	10
231.0567	999
232.0648	5
233.1084	134
235.0509	2
235.0881	2
238.0608	5
238.1338	2
239.0818	2
243.0566	4
245.0721	32
245.1084	3
246.1036	2
246.1398	3
249.0671	16
252.0769	10
253.0847	16
254.0925	133
254.1284	25
256.146	3
258.1404	16
259.0877	21
263.0826	5
272.0832	5
272.1032	27
273.0904	2
274.0987	55
274.1347	11
277.099	1
282.1237	125
292.1093	16
300.1342	28
302.13	239
320.1409	67

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023213; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 196
56.0495	4
58.065	2
70.0652	8
89.0387	5
92.0493	3
103.0542	3
107.0292	2
109.0448	13
110.0402	3
115.0543	7
116.0495	28
117.0573	7
122.04	12
128.0496	11
129.0574	4
130.0652	27
131.0604	8
132.0244	3
133.0448	7
134.0401	21
134.06	7
135.0479	43
136.0558	49
137.0272	7
137.0512	6
137.0636	6
140.0494	6
142.0651	5
143.0604	15
143.073	5
144.0445	9
144.0556	8
144.0806	3
146.0402	9
147.0483	3
148.0558	110
149.051	13
149.0635	13
150.0354	4
150.0586	5
150.0714	11
151.0427	14
151.0665	7
152.0507	7
152.0745	80
155.0605	34
156.0683	44
157.0761	22
158.0603	7
159.0919	2
160.0434	3
160.0558	9
161.0273	11
161.051	25
161.0636	28
162.0351	47
162.0588	18
162.0716	13
163.0428	30
163.0667	49
163.0788	3
164.0507	30
164.0747	2
165.046	13
165.0582	3
165.0824	45
167.0606	8
169.0169	2
169.076	17
170.0712	11
170.0838	5
171.0552	7
171.0918	28
172.0556	3
172.0755	4
173.0509	8
174.0351	5
174.0589	28
175.0303	5
175.0667	79
176.0509	26
176.0745	177
177.0457	2
177.0585	24
177.0823	15
178.0537	17
178.0663	18
179.0615	39
179.0745	5
179.0981	28
180.0453	2
181.0759	4
182.0713	5
182.0842	2
183.0553	6
183.0792	5
183.0919	8
184.0632	18
184.0867	1
185.071	53
186.0588	5
187.0667	45
188.0381	34
188.0507	12
188.0747	8
189.0457	30
189.0824	400
190.0299	2
190.0537	12
190.0664	27
190.09	6
191.0616	60
191.0742	6
191.0984	8
192.0696	8
192.0818	2
193.0536	6
193.077	9
195.0327	10
196.0872	14
197.0486	3
197.0711	6
197.0948	9
197.1081	2
198.0664	13
198.0789	11
198.1027	15
199.0494	1
199.075	1
199.0871	4
201.0824	5
202.0294	2
202.0536	5
202.09	3
203.0616	319
203.0982	46
204.0694	37
204.1059	53
205.0772	149
206.085	2
207.0561	3
207.0928	13
210.0659	3
210.1025	11
211.0871	2
211.1106	27
212.0822	5
213.102	3
215.0254	9
215.0615	3
215.0978	7
216.0329	10
216.07	4
217.0409	25
217.0773	31
218.0485	7
218.062	2
218.0852	24
219.0565	5
219.0927	22
221.0722	3
223.0639	9
224.0455	8
224.0822	7
224.1189	2
225.0532	6
225.0899	5
225.1264	2
226.061	12
226.0975	25
226.1335	2
227.0823	3
230.0487	2
230.1086	7
231.0567	999
232.0644	4
233.1079	15
235.0517	4
238.0614	6
238.1341	2
243.0567	1
245.0723	32
249.0671	14
252.0766	6
253.0848	4
254.0925	42
254.1288	4
258.1396	6
259.0876	6
263.0824	2
272.0825	1
272.1032	8
274.0987	9
282.1241	10
292.1098	3
302.1289	12

NAME: Norfloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 320.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
INCHI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
INCHIKEY: InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H18F1N3O3
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA023214; CAS 70458-96-7; KEGG C06687; PUBCHEM CID; INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N; CHEMSPIDER 4380;
Comment: PrecursorMz=320.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
219.093	3
227.1053	1
228.1132	1
233.1087	27
256.1447	37
274.1357	4
276.1507	664
302.1299	999
320.1405	70

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023401; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
65.0383	3
92.0494	48
93.045	2
95.0603	29
108.0444	112
156.0115	999
157.0065	102
184.0869	595
186.1027	4
232.0538	64
250.0636	18

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023402; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
92.0491	4
95.0602	1
156.0112	20
184.0864	5
250.0646	999

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023403; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
65.0384	5
68.0494	2
78.0336	1
92.0494	63
93.0449	2
93.0573	4
94.0523	4
95.0603	75
108.0443	122
156.0113	340
157.0066	37
184.0868	192
186.1028	5
232.0528	2
250.0645	999

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023404; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
65.0385	51
68.0494	46
78.0338	6
92.0495	381
93.0448	20
93.0573	48
94.0525	46
94.0652	5
95.0603	396
96.0444	10
108.0444	770
110.0597	6
120.0562	7
156.0114	999
157.0065	114
184.0868	618
186.1019	15
250.0648	264

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023405; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
65.0386	146
67.0419	8
68.0495	106
69.0336	4
78.0337	13
79.018	14
92.0495	622
93.0449	43
93.0572	58
94.0526	102
95.0604	454
96.0444	23
108.0445	999
110.06	46
120.0555	5
156.0114	340
157.0067	49
167.0605	13
169.0755	6
184.0869	474
186.1019	8

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023406; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
65.0386	341
67.0416	33
68.0494	81
78.0337	20
79.0176	13
80.0494	36
92.0495	917
93.0447	63
93.0572	79
94.0525	134
95.0603	446
96.0445	28
108.0444	999
110.06	84
120.0554	7
156.0117	53
157.0068	14
167.0604	79
168.0686	17
183.0793	22
184.0868	346

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023407; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
65.0386	634
66.0341	7
67.0417	90
68.0495	46
78.0337	25
80.0495	136
92.0495	999
93.0447	52
93.0573	105
94.0526	129
95.0604	450
96.0445	41
108.0444	892
110.0601	93
157.0754	13
167.0604	126
168.0682	44
183.0791	50
184.087	149
250.0653	8

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023408; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
92.0492	3
95.06	1
108.0444	4
156.0113	21
184.0875	6
232.0533	1
250.0645	999

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023409; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
65.0386	3
68.0494	2
92.0495	63
93.0449	2
93.0574	4
94.0524	4
95.0604	79
108.0444	116
156.0114	333
157.0066	39
184.0869	194
186.1025	3
232.0547	3
250.0646	999

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023410; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
65.0386	48
67.0418	5
68.0495	47
78.0339	7
79.0177	6
80.0495	5
92.0495	366
93.0446	9
93.0573	32
94.0526	57
94.0649	5
95.0604	383
96.0443	11
108.0444	760
110.0599	4
120.0556	4
156.0114	999
157.0066	114
169.0766	8
184.087	641
186.1026	14
250.0641	222

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023411; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
65.0386	130
66.0336	4
67.0416	10
68.0494	87
69.0334	8
78.0338	13
79.0179	12
80.0495	9
92.0495	617
93.0447	31
93.0573	54
94.0525	96
95.0604	419
96.0443	18
108.0444	999
110.06	34
120.0555	11
156.0113	299
157.0066	40
167.0606	6
169.076	7
184.0868	436
186.1027	7

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023412; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
65.0386	316
67.0417	28
68.0495	80
78.0338	16
79.0178	11
80.0495	31
92.0495	897
93.0447	48
93.0573	78
94.0525	118
95.0604	436
96.0444	26
108.0444	999
110.06	79
120.0554	5
156.0113	53
157.0071	8
157.0761	10
167.0602	60
168.0679	10
183.0791	13
184.0869	296

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023413; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
65.0386	660
66.0338	8
67.0416	80
68.0495	36
78.0338	26
79.0178	5
80.0495	132
92.0495	999
93.0447	38
93.0573	103
94.0525	130
95.0604	470
96.0444	49
108.0444	896
110.06	99
156.012	4
157.076	13
167.0603	116
168.0682	48
183.079	46
184.0868	135

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H11N3O2S1
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA023414; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
92.0494	37
93.0447	1
95.0603	32
108.0443	103
156.0114	999
157.0065	86
184.0869	569
186.1023	6
232.0538	60
250.0644	19

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023601; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
56.0492	2
104.0492	2
204.1133	219
228.1135	999

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023602; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
83.0601	4
104.049	2
204.1131	52
228.1131	220
246.124	999

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023603; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
56.0493	13
77.0386	4
83.0604	65
85.0762	3
94.0652	6
104.0495	84
111.0555	3
159.0918	14
173.0711	8
187.0867	26
189.0888	2
204.1133	440
213.0903	4
228.1134	999
246.1241	378

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023604; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
56.0495	140
77.0386	37
83.0605	672
85.0762	32
94.0652	63
96.0807	8
104.0496	618
105.0447	5
111.0557	14
145.0762	23
146.06	19
147.0557	9
159.0539	9
159.0918	156
171.0561	8
171.0919	6
172.0637	18
173.071	62
185.0712	14
186.0788	13
186.1039	8
187.0867	128
189.0892	21
200.0824	6
200.1185	10
204.1133	595
213.0899	36
226.0974	17
228.1133	999

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023605; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
56.0495	222
58.0651	6
77.0386	47
83.0605	999
85.0761	36
94.0652	90
104.0496	694
105.0452	7
118.065	12
119.0601	8
130.0654	7
131.0606	10
132.0445	7
145.0765	21
145.0884	10
146.0601	34
147.0548	4
159.0546	21
159.0917	174
172.0634	35
173.0711	35
185.0711	19
186.0784	14
187.0865	67
189.0897	18
204.1131	101
213.0899	23
226.097	11
228.1129	104

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023606; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
53.0384	6
56.0495	271
68.0494	6
77.0386	71
83.0604	999
85.0759	20
94.0651	98
104.0495	572
105.0446	31
118.0653	14
119.0609	8
130.0654	13
131.0604	16
132.0442	12
144.068	7
144.0812	9
145.0758	16
145.0884	9
146.06	36
159.0542	11
159.0918	98
171.0553	9
172.0634	17
185.0703	10
187.0855	9
189.089	9

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023607; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
53.0386	12
56.0495	260
58.0651	9
77.0386	137
83.0605	999
92.0495	7
94.0652	90
95.0491	15
104.0495	358
105.0448	37
118.0651	12
119.0603	6
128.0493	11
130.0652	8
131.061	8
132.0805	12
144.0677	14
144.0805	13
145.0758	6
146.0597	14
159.0921	38
171.0548	13
172.0629	6

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023608; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
104.049	1
187.0854	1
204.1132	51
228.1133	219
246.1239	999

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023609; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 19
56.0494	12
77.0386	5
83.0604	62
85.0761	2
94.0652	4
104.0495	80
111.0555	1
145.0757	2
159.0917	16
171.0558	1
173.0709	7
187.0866	25
189.0893	1
200.0811	1
204.1134	444
213.0899	4
226.098	2
228.1134	999
246.1239	369

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023610; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 33
56.0495	134
77.0387	34
83.0605	644
85.0761	31
94.0652	64
96.0806	7
104.0496	600
105.0446	9
111.0553	12
132.0448	4
144.0809	4
145.0761	26
145.0892	6
146.06	24
147.0552	5
158.0598	8
159.0554	12
159.0917	159
171.0552	6
171.0915	7
172.0631	15
173.071	49
185.071	13
186.0786	8
186.1031	7
187.0866	139
189.0895	14
200.0816	6
200.1184	11
204.1133	611
213.0898	44
226.0978	18
228.1134	999

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023611; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
56.0495	219
58.0651	4
68.0494	5
77.0386	50
83.0604	999
85.076	36
94.0651	91
96.0808	5
104.0495	715
105.0447	10
106.0651	4
111.0553	11
118.0649	11
119.0604	8
130.0654	6
131.0602	10
132.0444	8
144.0688	4
144.0809	8
145.076	31
145.0887	11
146.06	41
158.0605	9
159.0553	18
159.0917	174
171.0557	9
171.0915	7
172.0632	36
173.071	36
185.0709	17
186.0784	9
187.0865	61
189.0896	16
200.1176	5
204.1131	107
213.0895	19
226.0974	6
228.1131	112

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023612; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
56.0495	229
58.0651	8
68.0497	4
77.0386	78
83.0604	999
85.076	13
92.0494	6
94.0651	93
95.0491	6
104.0495	530
105.0447	18
118.0653	7
119.0604	10
128.0494	5
130.0651	7
131.0602	17
132.0443	8
144.0683	8
144.0806	11
145.076	12
145.089	6
146.0599	26
159.0553	10
159.0916	102
171.0556	10
172.0631	22
173.0709	7
185.0707	12
186.0784	9
187.0864	7
189.0901	7
213.0902	5
226.0974	5

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023613; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
53.0386	9
56.0495	261
58.0651	5
68.0495	2
77.0386	144
83.0604	999
85.0762	2
92.0495	5
94.0651	84
95.0492	15
104.0495	359
105.0447	45
106.0652	3
118.0651	11
119.0604	8
128.0495	14
130.0651	12
131.0603	10
132.0444	5
132.0808	13
144.0681	10
144.0808	12
145.076	8
145.089	4
146.06	15
158.0599	2
159.0554	3
159.0916	30
171.0555	9
172.063	6
185.0712	6
187.0868	3

NAME: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H15N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA023614; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
104.0491	1
204.1134	219
228.1134	999

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023901; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
233.0556	23
360.9678	999
487.8723	81

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023902; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
293.9003	11
360.9677	999

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023903; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
192.053	42
233.0556	720
234.0636	12
318.9579	21
342.9579	12
360.9678	999

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023904; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
148.0391	65
148.0637	5
180.0522	13
189.0661	32
191.0581	5
192.0529	145
215.0446	8
219.0394	25
233.0555	999
300.9455	5
318.957	50
360.9682	84

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023905; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
120.0448	27
146.0481	25
148.0392	449
148.0632	67
149.0344	16
164.0579	13
174.0419	36
180.0526	96
187.0502	49
189.0659	96
191.0576	15
192.0528	381
205.0599	20
215.0445	34
219.0396	82
220.0478	23
233.0556	999
318.9573	57

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023906; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
78.0339	48
79.0414	73
106.0286	54
107.0368	97
118.0525	148
120.044	143
120.0686	52
146.0472	209
148.0392	999
148.063	203
159.0552	174
164.0582	36
165.0418	111
174.0419	75
180.0528	193
187.0497	134
189.066	118
192.0527	541
203.9306	49
205.0607	151
215.0444	63
219.0396	145
233.0553	743
325.9416	32

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023907; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
77.0261	112
78.0339	121
79.0176	81
79.0418	140
91.0417	152
106.0289	113
107.0365	318
118.0524	270
119.0603	101
120.0443	339
120.0687	83
145.0394	169
146.0474	451
147.0552	96
148.0392	999
148.0629	228
159.0548	246
165.042	171
180.0523	403
187.0505	98
189.0664	75
192.053	318
203.9302	103
205.0605	313
219.0402	126
233.0547	262
293.9022	204

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023908; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
233.0555	3
325.9538	4
360.9678	999

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023909; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
192.0527	48
219.0402	11
233.0554	709
234.0633	11
293.8994	19
318.9565	22
325.9539	8
342.9573	10
360.9677	999

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023910; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
148.0391	57
148.0631	8
180.0526	10
187.0498	6
189.0658	26
192.0527	161
215.0452	10
219.0396	27
233.0554	999
234.0633	5
318.957	50
342.9567	6
360.9677	79

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023911; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
120.0444	27
146.0474	26
148.0391	402
148.063	58
149.0342	12
159.0549	21
174.0421	33
180.0528	84
187.0499	39
189.0655	90
191.0575	13
192.0527	346
205.0613	16
215.0446	16
219.0397	78
220.0488	15
233.0554	999
300.9471	11
318.9569	46

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023912; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
78.0336	48
79.0179	31
79.0415	43
106.0287	53
107.0366	104
118.0525	97
120.0442	157
120.0682	63
146.0473	307
147.0311	51
147.0554	52
148.0392	999
148.0629	205
159.0552	161
165.0419	91
174.0424	113
180.0528	263
187.0497	115
189.0656	117
192.0527	604
203.9298	34
205.0606	151
215.0447	78
219.04	123
220.0482	57
233.0554	841

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023913; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
77.0259	65
78.0337	113
79.0415	111
91.0414	126
106.0286	161
107.0365	234
118.0525	370
119.0603	116
120.0443	223
145.0394	118
146.0475	363
147.031	88
147.0551	131
148.0392	999
148.0632	213
159.0552	237
165.0418	224
180.0528	233
187.0504	125
189.0658	142
192.0529	433
203.9307	154
205.0605	302
233.0552	278
293.9027	258

NAME: Diatrizoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 614.7769
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
INCHI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
INCHIKEY: InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H9I3N2O4
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA023914; CAS 117-96-4; KEGG D02240; PUBCHEM CID; INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N; CHEMSPIDER 2055;
Comment: PrecursorMz=614.7769, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
233.0554	19
325.9415	2
360.9677	999
487.8718	87

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024001; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
404.9927	6
531.8976	53
540.8752	8
558.8853	540
613.9238	1
631.9385	87
632.9221	20
649.9477	27
668.7865	14
686.7981	999
704.808	69
741.8395	8
759.8509	511
760.8375	16

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024002; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
74.0602	162
293.8895	193
558.8849	945
563.8899	84
686.7974	926
759.8539	133
777.8617	999

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024003; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
74.0601	12
293.9139	13
319.9407	5
331.9422	21
374.9839	16
386.983	18
404.9942	999
423.0051	23
446.8454	10
531.8987	98
558.8858	82
686.7981	9

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024004; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
74.0601	6
175.0271	8
220.0477	9
221.0925	10
222.0394	10
249.0863	26
273.9355	19
277.0805	32
287.9513	225
290.9633	12
291.9458	30
293.8899	19
301.931	35
302.964	11
305.9626	34
331.941	327
346.9899	43
349.9517	67
374.9839	53
386.9825	28
404.9939	999
423.0039	46
446.8458	16
558.888	12

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024005; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
108.0443	11
119.0367	15
132.0447	19
146.0231	6
148.039	18
149.047	15
160.0388	10
161.0471	38
162.0553	16
164.0337	16
166.0497	12
175.0256	16
176.0341	14
177.0418	50
193.0369	22
194.0446	17
195.0525	26
204.0291	19
217.0605	14
245.9412	25
247.0702	14
257.9412	52
273.9357	94
277.081	39
287.9514	999
290.9619	8
291.946	33
293.9037	21
301.9307	43
303.947	20
305.9629	24
330.9571	10
331.941	173
349.9517	40
404.9939	169

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024006; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 43
72.0442	11
79.0416	25
80.0492	9
90.0339	31
91.0417	41
92.0493	24
103.0417	12
104.0494	37
106.0291	26
108.0442	20
118.0286	36
119.0363	76
120.0444	30
131.0364	29
136.0392	24
146.0237	80
147.0315	23
148.0397	48
149.0476	31
160.0394	29
161.0469	99
162.0184	11
162.0549	55
164.0343	36
176.0334	25
177.0422	99
177.9156	12
178.0497	25
188.919	27
193.037	71
195.0526	33
204.0307	13
205.0605	19
217.9456	39
231.925	14
245.941	46
247.0722	15
257.9408	201
273.9355	75
287.9514	999
291.9461	14
301.9309	15
331.9419	22

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024007; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
63.023	49
66.0339	65
72.0443	47
76.0181	90
76.0307	48
79.0416	122
80.0497	49
90.0338	122
91.0417	241
92.0495	138
103.0417	129
104.0495	186
106.0287	106
108.0447	71
114.0337	44
118.0288	263
119.0365	385
120.044	129
130.0281	60
131.0363	106
132.0443	295
146.0236	391
147.031	59
148.039	68
160.0388	160
161.047	345
162.0183	60
162.0552	177
164.0339	62
177.0417	176
188.9194	237
193.0369	201
195.052	48
217.9453	137
245.9398	113
257.9409	519
287.9514	999
613.922	36

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024008; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
74.06	136
325.9395	58
531.899	183
558.8857	797
563.8897	46
686.798	999
759.8534	102
777.8616	873

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024009; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
287.9527	5
293.9215	17
310.0798	6
325.9403	8
331.9407	21
349.9534	5
374.9844	14
386.9837	14
404.994	999
423.0055	21
446.8435	6
531.8986	93
558.8852	77
563.8886	34
686.803	10

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024010; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
175.0264	12
176.0339	5
204.0304	6
220.0478	13
222.0397	8
249.0863	15
273.9355	31
275.9486	6
277.0823	23
287.9513	213
290.9629	16
291.9461	17
293.9057	7
293.9211	27
301.9311	35
302.9617	11
305.962	51
310.0777	6
313.9303	10
319.9414	12
330.9574	14
331.9412	300
346.9886	30
349.9518	56
374.9839	48
386.9837	37
404.9939	999
423.0041	36
446.844	19

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024011; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 43
90.0335	8
92.0494	7
104.0495	8
108.0444	11
119.0366	12
132.0443	19
146.0237	8
148.0392	16
149.0474	12
160.0394	9
161.047	29
162.0547	13
164.0339	10
166.0491	12
176.034	15
177.042	65
178.0493	11
193.0369	20
194.0446	19
195.0526	26
204.0292	20
205.0612	15
217.0615	16
221.0931	11
222.039	15
245.9412	26
247.0715	14
257.9409	53
273.9356	75
275.9499	17
277.0821	41
287.9513	999
291.9459	33
293.9144	28
301.9309	44
303.9463	17
305.9623	36
313.9295	11
325.9407	10
331.9412	204
349.9512	21
386.9842	11
404.9939	162

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024012; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 40
72.0443	17
79.0417	24
90.0334	21
91.0416	32
92.0492	28
103.0418	23
104.0495	31
106.029	18
108.0443	30
118.0286	33
119.0366	68
120.0442	22
131.0364	27
132.0442	69
136.0387	14
146.0233	71
147.0316	22
148.0394	31
149.0473	14
160.0391	25
161.047	116
162.0551	52
164.0342	26
176.0345	27
177.042	111
178.0498	22
188.92	20
193.0368	66
195.0522	32
217.0605	15
217.9461	36
231.9253	26
245.9412	41
257.9409	168
273.9356	77
287.9514	999
293.9125	40
303.9471	15
305.9616	13
331.9413	30

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024013; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
63.0229	72
66.0338	58
76.0182	140
76.0308	96
79.0416	114
90.0337	180
91.0415	199
92.0493	92
103.0416	134
104.0494	170
106.0285	96
108.0447	49
114.0338	98
118.0288	233
119.0365	305
120.0441	136
130.0289	65
131.0364	135
132.0442	321
136.0393	109
146.0236	362
148.0394	113
160.039	145
161.0472	350
162.0187	58
162.0548	271
164.0343	100
177.042	188
177.9145	85
188.9193	304
193.0367	208
217.9461	141
245.9407	99
257.9411	663
273.9357	109
287.9514	999
293.9055	128
293.9218	185

NAME: Iomeprol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
INCHI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIKEY: InChIKey=NJKDOADNQSYQEV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA024014; CAS 78649-41-9; KEGG D01719; PUBCHEM CID; INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N; CHEMSPIDER 3600;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
404.9943	7
531.8979	48
540.8749	4
558.8853	545
631.9383	96
632.9223	17
649.9491	30
668.787	13
686.7979	999
704.8081	67
741.8396	8
759.8507	518
760.8336	17

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024101; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
413.9693	19
430.9735	26
485.8309	2
524.0525	22
541.8857	9
558.8852	999
631.9384	138
649.9474	7
668.7915	8
686.7977	190
704.8082	248
759.8507	828

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024102; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
74.0601	231
531.8965	50
558.8854	999
686.7985	143
777.8579	108

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024103; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
74.06	96
277.0812	45
293.9456	41
313.9299	30
331.9418	61
332.9735	17
386.9829	999
404.9939	98
413.9704	166
430.9737	124
441.8081	26
485.8332	40
496.8486	89
514.8555	55
531.9009	67
540.8739	35
541.8833	325
558.885	338

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024104; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
74.0601	142
186.019	47
229.0618	69
259.0348	88
259.0723	139
260.0797	190
269.9403	79
277.0825	165
285.9358	327
293.9457	111
295.0935	50
297.9359	56
312.9456	106
313.9311	892
331.9416	999
332.9714	37
368.9726	100
386.9834	914
396.846	50
397.8129	95
404.9941	107
422.8122	429
438.8437	169
496.8485	44

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024105; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 31
103.0415	63
113.9972	38
130.0294	55
131.0369	56
141.9922	129
143.036	41
144.0079	99
159.0188	42
159.0321	152
176.0225	50
185.0341	77
186.0183	137
187.0497	64
201.0303	45
241.9462	81
243.9242	36
257.9406	202
259.0711	217
260.0783	62
269.9408	405
285.9361	999
293.9487	112
295.9208	235
297.9348	51
312.9473	59
313.9307	448
331.9414	447
339.8067	41
368.9745	40
422.8123	141
441.8066	64

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024106; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 35
91.0419	103
102.0339	201
103.0416	500
113.0135	293
113.9976	269
115.0415	289
115.9892	259
116.0134	91
130.0286	206
131.0366	478
132.0441	128
134.0243	173
141.0082	392
141.0214	184
141.992	464
143.0373	110
144.008	298
154.899	124
158.0237	172
159.0317	554
160.039	115
162.0187	131
185.0344	382
187.0501	97
200.9068	229
204.9143	242
212.9073	190
257.941	959
259.9191	190
269.9408	736
285.9361	999
293.9488	299
295.9215	252
339.8063	135
341.8255	149

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024107; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
86.0026	120
88.0183	341
102.034	356
103.0416	999
113.0135	523
113.9975	485
115.0419	294
115.9894	450
116.0132	243
129.045	167
131.0366	456
134.0239	363
141.9926	358
143.0372	146
148.039	249
154.8984	268
159.0317	214
160.0389	178
200.907	433
204.9145	209
212.9067	385
257.9414	446
269.9418	276
285.9349	286
293.9455	403

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024108; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
74.06	250
293.9101	38
293.95	30
558.8852	999
686.7986	178
759.8528	58
777.8617	173

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024109; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 20
74.06	83
277.0815	48
295.0925	21
313.9297	33
325.9644	22
330.9198	14
331.9408	44
386.948	140
386.9834	999
404.9944	101
413.9705	125
422.8114	25
485.8328	36
496.8492	91
514.8578	71
531.9001	58
540.8755	41
541.8825	277
558.8846	153
558.8851	351

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024110; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
74.06	144
176.0217	44
229.0602	53
259.0344	99
259.0713	200
260.079	103
269.9404	87
277.0813	136
285.9358	185
295.9203	66
297.9358	32
312.9472	71
313.9307	821
330.9208	55
331.941	999
368.9731	110
386.9486	62
386.9835	946
396.8458	47
397.8159	97
404.9941	99
422.8115	333
438.8433	150
441.8066	106

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024111; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 36
74.06	67
91.0419	31
102.0336	38
103.0417	68
113.013	39
130.0285	44
134.0233	35
141.9924	140
144.0074	106
159.0183	57
159.0314	153
176.0212	40
185.035	72
186.0183	83
187.0503	52
201.0289	45
204.9145	71
229.9456	45
241.946	63
257.9409	255
259.0711	153
260.0785	52
269.9407	408
285.9356	999
293.9288	186
295.9196	241
313.9305	495
325.9689	59
331.9413	510
339.8106	41
341.8271	79
368.9715	58
397.8159	57
422.8104	165
438.8433	176
441.8051	46

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024112; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
103.0417	422
113.0135	106
113.9972	165
115.0414	176
115.9892	214
130.0288	127
131.0366	242
134.024	117
141.0081	213
141.0208	148
141.9922	439
144.008	251
144.0443	82
148.0392	122
154.8988	149
158.0234	125
159.0313	441
160.0389	83
162.0186	137
185.0342	295
186.0185	149
200.9069	150
204.9135	251
229.9456	138
241.9462	90
243.9256	69
257.9411	518
259.071	143
259.9196	154
269.9407	598
285.9357	999
293.9005	65
295.921	153
313.9309	157
339.8103	101
341.8263	142
438.8434	93

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024113; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 34
86.0025	118
88.0183	165
102.0339	275
103.0416	999
113.0133	286
113.9972	297
115.0417	274
115.9889	400
116.0132	143
129.0446	190
130.0288	158
131.0364	234
132.0446	176
134.0238	272
141.008	292
141.9925	288
143.037	132
144.008	325
144.0442	206
154.8987	151
159.0315	372
162.0193	132
185.0337	315
200.9072	194
204.9143	324
212.9065	296
257.9402	233
259.9196	202
269.9408	310
285.936	156
293.9103	372
293.9276	332
325.9681	240
341.8263	143

NAME: Iopamidol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 777.8614
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
INCHI: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIKEY: InChIKey=XQZXYNRDCRIARQ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H22I3N3O8
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA024114; CAS 62883-00-5; PUBCHEM CID; INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N; CHEMSPIDER 3603;
Comment: PrecursorMz=777.8614, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
293.9012	7
325.9629	5
413.9712	21
430.9738	20
524.05	17
541.8816	9
558.885	999
631.9375	171
649.9484	12
668.7876	6
686.7975	199
704.8081	238
759.8504	905

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024201; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 23
386.9844	10
392.1449	3
399.9552	8
413.9709	21
430.9728	26
444.9891	52
456.8539	5
460.036	9
478.0471	21
485.8352	3
527.867	8
540.8748	4
558.8855	279
572.9012	381
632.9204	6
645.9538	29
663.9647	14
686.7981	107
700.8135	142
704.8076	4
718.8248	53
755.8582	14
773.8665	999

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024202; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
293.8858	179
478.0463	111
558.8866	377
572.9015	853
686.7991	161
700.8129	181
773.8638	186
791.8767	999

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024203; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 22
70.0653	42
88.0755	59
291.097	79
299.9154	277
315.9479	31
317.9263	237
330.9577	74
357.9212	150
372.9682	999
386.9835	526
399.9552	69
400.9961	50
404.9948	159
413.9712	545
419.0117	153
425.8123	105
430.9729	47
444.9891	446
485.8302	136
527.8677	490
558.8861	687
572.9009	429

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024204; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
70.0654	27
172.0036	31
255.9253	25
259.0713	52
277.0823	42
283.9196	23
291.0981	31
298.9291	61
299.9153	813
312.9468	104
313.9309	124
315.9475	30
317.9257	999
325.9428	33
326.9021	175
331.9405	38
344.9119	47
357.9211	108
372.9681	99
386.9846	83
400.9952	44
404.9954	33
413.8119	37
423.7967	176
441.8093	138
485.8352	19
527.8657	31
558.8836	49

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024205; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
116.0135	30
117.0207	36
141.9922	118
144.0079	40
145.0154	42
157.0155	23
172.003	98
172.0267	59
173.0109	90
227.9313	75
255.9253	189
271.9205	172
282.9134	23
283.9204	82
287.9507	56
298.9292	117
299.9154	779
312.9474	57
313.9305	172
317.9258	999
381.8223	82
441.8099	37
572.9008	24

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024206; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
67.0176	122
77.0019	173
88.0182	217
89.026	592
101.0261	264
113.9973	191
116.0131	241
117.0208	675
128.0125	201
141.9921	438
144.0084	223
145.0156	210
152.9192	234
157.0153	135
172.0023	243
172.0263	131
173.0109	411
177.9152	285
188.0339	109
227.9313	379
243.9258	402
247.9213	172
255.925	458
271.9199	626
293.8981	256
299.9151	878
317.9261	999
381.823	157

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024207; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
67.0178	95
77.0023	340
88.0184	181
89.026	999
100.0181	225
101.0262	402
113.9973	264
116.0135	251
117.021	529
128.0131	288
141.993	175
152.9197	399
177.9152	333
203.9305	124
227.9307	246
243.9251	250
255.9242	140
271.9208	297
299.916	90
317.9251	112
325.9526	95

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024208; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
293.904	128
478.0446	139
558.8849	321
572.9007	999
686.7984	235
700.8155	227
773.8687	297
791.8776	952

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024209; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 23
70.0652	43
291.0968	88
299.9149	273
312.948	49
317.9257	328
326.901	117
330.9561	58
357.9196	181
372.9676	999
386.9833	665
399.9559	71
400.9978	89
404.994	154
413.8113	99
413.9703	528
419.0096	123
425.8119	107
444.9887	531
456.8539	162
485.8329	154
527.8672	573
558.885	619
572.9006	480

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024210; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
88.0755	26
188.0334	23
203.0214	23
259.0706	55
277.0821	26
283.9205	48
287.952	41
293.8844	55
293.9045	91
298.931	67
299.915	829
312.9468	92
313.9307	146
317.9255	999
326.9021	123
330.9565	23
331.941	26
344.9132	44
357.9195	84
372.9678	97
386.9824	73
404.9941	34
413.8121	26
413.9701	31
423.7963	151
425.8117	70
441.8056	129
485.8305	37
527.8666	26

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024211; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
89.0261	32
117.0207	30
141.9922	112
172.0027	74
172.0266	42
173.0106	84
188.0339	41
203.0204	34
203.9307	40
227.9295	50
243.9252	80
247.92	35
255.9253	169
271.9203	169
283.9209	62
287.9516	74
298.9322	92
299.9151	736
312.9457	49
313.9306	222
317.9257	999
325.9434	34
381.8205	60
423.7952	65
441.8041	50

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024212; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
88.0181	213
89.0259	437
100.0179	129
101.0259	397
116.0129	254
117.0207	697
128.0133	272
141.9923	464
145.0156	185
152.9196	169
172.0028	232
172.0268	144
173.0104	294
177.9147	290
203.9308	209
227.9304	351
243.925	434
247.9193	213
255.9252	454
271.9204	743
282.9118	193
293.8988	400
299.915	856
317.9257	999
572.899	157

NAME: Iopromide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 791.877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
INCHI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIKEY: InChIKey=DGAIEPBNLOQYER-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H24I3N3O8
RETENTIONTIME: 2.7
IONMODE: Positive
Links: MassBank EA024214; CAS 73334-07-3; KEGG D01893; PUBCHEM CID; INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N; CHEMSPIDER 3605;
Comment: PrecursorMz=791.877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 23
325.9517	5
386.9838	9
392.1437	4
399.9557	9
413.9696	14
430.9725	18
444.9885	43
456.8521	5
460.0356	9
478.0458	20
527.8647	7
540.8711	6
558.8848	270
572.9005	383
632.9238	5
645.9541	25
663.9639	17
686.7974	117
700.8125	150
704.8111	4
718.8232	46
755.8551	9
773.8657	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024301; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
110.0601	409
111.0439	5
134.0601	13
152.0707	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024302; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
110.06	13
152.0708	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024303; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
110.0601	91
134.0603	2
152.0707	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024304; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
65.0386	3
82.0651	1
92.0496	7
93.0335	8
110.0601	606
111.044	3
134.0602	19
152.0707	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024305; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
65.0386	30
82.0651	9
92.0495	31
93.0335	29
110.0601	999
111.0441	10
134.0599	27
152.0706	385

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024306; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
65.0386	126
82.0651	32
92.0494	73
93.0335	78
93.0572	5
109.0524	8
110.0601	999
111.0439	25
121.0395	12
134.0601	18
152.0705	76

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024307; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
65.0386	409
67.0543	9
81.0572	6
82.0652	72
92.0495	172
93.0335	177
93.0573	16
109.0522	28
110.0601	999
111.0441	58
121.0396	43
134.0601	12

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024308; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
110.06	12
152.0707	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024309; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
65.0384	1
92.0497	1
93.0338	1
110.0601	95
134.0601	1
152.0706	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024310; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
65.0385	4
82.0653	1
92.0494	7
93.0335	8
110.0601	621
111.044	3
134.06	19
152.0706	999

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024311; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
65.0386	33
82.0651	8
92.0494	27
93.0335	28
109.052	3
110.0601	999
111.044	9
121.0396	1
134.06	24
152.0706	363

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024312; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
65.0386	122
67.0543	3
82.0651	27
92.0494	79
93.0335	81
93.057	4
109.0522	7
110.0601	999
111.044	28
121.0396	13
134.0599	18
152.0705	78

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024313; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
65.0386	412
67.0542	9
81.0573	3
82.0651	76
92.0495	178
93.0335	171
93.0572	17
109.0522	34
110.06	999
111.044	65
121.0396	45
134.0599	12
152.0707	20

NAME: Paracetamol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H9N1O2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA024314; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
65.0389	2
92.0495	1
93.0335	1
110.06	738
111.044	8
134.06	27
152.0706	999

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024501; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 27
108.0444	94
116.049	6
118.0654	9
127.0504	19
134.0601	127
136.0756	6
141.0531	21
142.061	6
148.0758	26
150.0547	24
154.0614	36
155.0689	49
156.077	999
164.0708	71
170.0557	22
198.0221	615
212.0377	118
218.0231	358
245.1044	7
257.1035	309
272.0903	12
286.1055	6
287.1141	998
311.0815	29
312.0663	6
321.0653	837
335.0809	36

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024502; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
353.0918	999

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024503; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
93.0339	3
108.0444	29
134.0601	49
136.0748	3
148.0762	4
150.0545	8
154.0611	16
155.0689	58
156.0769	137
162.0663	16
164.071	7
198.022	100
212.0376	7
218.0229	35
257.104	9
287.114	87
321.0655	29
353.0917	999

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024504; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
65.0386	103
92.0496	16
93.0334	56
93.057	18
108.0444	433
116.0491	13
124.023	7
125.0584	62
126.0662	63
127.05	40
133.0527	9
134.0601	999
136.0752	23
140.0457	34
148.0757	35
150.055	37
154.0612	516
155.069	658
156.0114	67
156.0768	794
157.0485	42
159.055	18
162.0663	117
164.0706	67
170.0558	25
173.0587	21
198.0219	314
215.0688	70
218.0229	161
230.0805	25
245.1038	53
257.1046	23
272.091	29
287.1138	288
321.0655	46
353.0916	244

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024505; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 36
65.0386	419
81.0445	14
84.032	9
86.0238	9
92.0495	65
93.0336	72
93.0574	19
96.0557	9
106.0654	18
108.0445	460
109.0391	15
110.0349	32
116.0494	9
124.0214	12
125.0584	129
126.0662	134
127.0503	83
134.0601	999
139.0382	9
140.0455	75
141.0531	37
148.0752	11
154.0612	906
155.069	251
156.0114	35
156.0769	529
157.0483	121
162.0665	40
164.0708	41
173.0584	151
198.022	25
215.0685	58
218.0231	27
230.0803	67
245.1037	29
272.091	11

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024506; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 35
56.0496	14
58.0288	18
65.0386	854
67.0292	43
68.0129	22
68.0368	10
79.0543	22
81.0446	35
84.0319	26
86.0233	16
92.0495	187
93.0334	61
93.0576	23
96.0558	41
99.0552	20
106.065	64
108.0444	522
109.0395	37
110.0348	134
110.0603	19
111.0557	16
124.0508	21
125.0584	136
126.0661	184
127.0505	44
134.06	472
140.0454	88
141.0532	72
154.0611	999
155.0689	50
156.0767	256
157.0482	156
172.0501	23
172.0756	12
173.0584	234

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024507; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 44
57.0446	19
58.0289	26
65.0386	999
67.0291	164
68.0131	51
69.0447	43
72.0443	33
77.0388	28
78.0339	24
79.0543	49
80.0495	50
81.0448	113
82.0286	35
84.032	39
85.0396	23
92.0495	258
93.0339	35
93.0575	40
95.0236	19
95.0479	34
96.0557	58
97.0638	26
98.0712	52
99.0553	56
106.065	74
108.0444	478
109.0397	76
110.0349	293
111.0552	54
113.0345	47
124.0504	21
125.0584	78
126.0661	180
127.0373	16
134.06	166
140.0454	56
141.0529	84
145.0631	33
154.0611	766
156.0767	87
157.0479	72
172.0508	54
172.0744	24
173.0586	129

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024508; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
155.0691	1
156.0769	1
353.0918	999

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024509; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 22
65.0386	3
92.0494	1
93.0336	2
108.0444	31
134.06	51
136.0754	3
148.0759	3
150.0552	9
154.0612	13
155.0689	56
156.0768	129
162.0662	14
164.0708	6
170.056	4
198.022	91
212.0377	9
218.0231	35
245.1036	2
257.1037	8
287.1138	79
321.0653	23
353.0918	999

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024510; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 38
65.0387	97
92.0495	18
93.0336	61
93.0573	14
108.0445	412
116.0498	11
124.0222	10
125.0585	53
126.0663	58
127.0504	53
133.0524	8
134.0602	999
136.0757	13
140.0456	32
142.0611	6
148.0757	21
150.055	25
154.0613	490
155.0691	664
156.0115	61
156.0769	753
157.0482	40
159.0554	16
162.0664	107
164.0707	64
170.0558	21
173.0586	28
198.0221	274
212.0377	17
215.0692	89
218.0232	164
230.08	24
245.1035	52
257.1034	26
272.0909	34
287.1141	310
321.0651	32
353.092	242

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024511; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 46
57.0447	9
65.0386	399
67.0291	17
72.0445	8
80.0494	7
81.0449	13
86.0238	9
92.0495	66
93.0335	65
93.0573	22
94.065	7
96.0555	10
97.0637	12
99.0187	9
99.0554	11
106.0651	31
108.0444	440
109.0397	11
110.0349	30
116.0496	10
124.0219	8
125.0584	125
126.0662	139
127.0503	60
134.0601	999
136.0761	7
139.0371	11
140.0455	89
141.0532	30
142.0615	6
148.0758	9
154.0612	880
155.069	279
156.0113	43
156.0768	490
157.0482	128
162.0663	34
164.0707	54
170.0556	6
173.0585	147
198.0221	21
215.069	73
218.0231	29
230.0799	49
245.1032	26
287.1135	23

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024512; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 53
57.0447	12
58.029	7
65.0386	808
67.0291	52
69.0447	22
72.0446	12
79.0542	30
81.0448	37
82.0288	17
84.0319	31
85.0395	22
86.0238	11
92.0495	142
93.0335	63
93.0573	30
94.065	10
95.0242	9
95.0478	10
96.0555	31
97.0636	23
98.0477	11
98.0711	16
99.019	17
99.0554	36
106.0652	59
108.0444	524
109.0397	36
110.0349	136
110.0601	16
111.0189	16
111.0555	16
116.0499	10
124.0505	28
125.0584	132
126.0662	175
127.0379	10
127.0502	45
134.06	480
139.0375	10
140.0454	65
141.0532	86
145.0627	10
154.0611	999
155.0689	58
156.0767	262
157.0482	146
162.0665	11
164.0705	30
172.0504	25
172.0749	15
173.0584	219
173.0816	11
230.0803	16

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024513; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 52
56.0495	22
57.0447	12
58.0287	13
65.0386	999
67.0291	124
68.0131	43
68.0369	12
69.0448	33
72.0444	29
77.0386	14
78.0339	17
79.0542	56
80.0495	46
81.0447	102
82.0288	49
84.0318	30
85.0396	21
92.0495	226
93.0335	29
93.0573	29
94.065	12
95.024	24
95.0479	49
96.0556	26
97.0634	23
98.0476	16
98.0713	55
99.0553	51
106.0651	80
108.0444	480
109.0397	88
110.0349	273
110.0602	30
111.019	15
111.0553	63
113.0346	39
124.0506	43
125.0584	78
126.0662	177
127.0374	15
127.0502	22
134.06	119
140.0454	48
141.0532	63
145.0635	27
154.0612	758
156.0769	101
157.0482	67
164.071	8
172.0506	50
173.0584	113
173.083	9

NAME: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.0914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
INCHI: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
INCHIKEY: InChIKey=DQWIIKBKAIPUPY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H16N4O5S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA024514; CAS 24341-30-8; PUBCHEM CID; INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N; CHEMSPIDER 147099;
Comment: PrecursorMz=353.0914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 31
108.0444	98
116.0495	6
118.0651	8
124.0217	3
127.0502	22
133.0524	5
134.06	126
140.0454	6
141.0532	8
142.0613	5
148.0756	24
150.055	22
154.0611	35
155.0689	55
156.0769	999
159.055	6
164.0706	59
170.0561	20
198.022	670
212.0375	104
215.0694	4
218.023	351
245.1033	7
257.1032	317
272.0897	7
286.1053	7
287.1139	995
311.0806	27
312.0643	8
321.0652	844
335.0807	36

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024701; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
95.0603	8
107.0603	6
108.0445	38
116.0577	1
118.0652	94
122.0713	23
124.0869	68
134.06	56
136.0758	45
150.0547	7
156.0112	5
162.0662	5
186.0334	999
198.022	271
204.0438	163
241.1451	9
255.1239	142
279.0906	13
303.0912	25

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024702; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
321.1017	999

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024703; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
65.0386	2
93.0334	2
108.0444	24
118.0652	17
123.0785	6
124.0869	80
134.06	42
136.0757	18
150.0548	8
162.0663	13
186.0332	156
198.0219	86
204.0437	59
255.124	52
279.0911	2
303.0921	2
321.1017	999

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024704; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
65.0386	101
80.0496	6
81.0449	11
92.0496	23
93.0336	56
93.0574	14
95.0602	31
96.0681	11
108.0444	406
118.0654	21
122.0714	39
123.0791	213
124.087	717
134.0601	999
136.0756	87
150.0554	30
156.0114	72
162.0662	123
186.0332	686
198.0219	297
204.0438	265
213.1133	45
255.124	434
321.1019	342

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024705; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 30
65.0386	417
68.0495	21
79.0541	5
81.0447	28
92.0495	65
93.0335	64
93.0573	28
94.0651	23
95.0603	94
96.0682	64
106.0652	12
107.0601	13
108.0444	420
122.0714	73
123.0791	330
124.087	612
125.0708	36
134.0601	999
136.0757	32
150.0556	7
156.0116	45
162.0659	35
186.0334	196
196.0874	8
198.022	29
204.0436	76
212.1055	35
213.1135	109
214.0983	28
255.1241	159

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024706; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 32
54.0337	9
65.0386	999
68.0494	38
79.0542	29
80.0495	22
81.0448	51
82.0653	17
83.0606	25
92.0495	217
93.0335	80
93.0571	48
94.0652	49
95.0604	249
96.0682	295
106.0652	73
107.0607	36
108.0444	614
110.0601	21
122.0712	71
123.0791	390
124.0869	763
125.0712	54
134.0601	745
156.0117	20
186.0329	50
196.0861	27
198.0891	18
204.0436	16
212.1055	102
213.1135	196
214.0974	37
255.1245	36

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024707; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
65.0386	999
66.0336	24
68.0494	40
77.0385	31
78.0338	23
79.0544	51
80.0495	73
81.0447	29
82.0649	38
83.0602	35
92.0494	250
93.0335	35
93.0573	52
94.0652	51
95.0603	235
96.0681	358
105.0449	25
106.065	76
107.0602	60
108.0443	454
110.0598	40
123.0791	158
124.0868	465
125.0709	78
134.06	172
196.0868	39
198.0903	27
211.0976	13
212.1053	44
213.1133	72
214.0974	13

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024708; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
186.0334	1
321.102	999

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024709; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
93.0335	2
108.0444	20
118.0652	13
124.0869	79
134.06	40
136.0757	15
150.055	7
156.0114	4
162.0662	13
186.0332	150
198.0219	75
204.0437	55
255.1239	52
321.1019	999

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024710; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 26
65.0386	99
81.0448	8
92.0496	23
93.0335	57
93.0574	14
94.0652	17
95.0604	29
96.0682	13
108.0444	413
118.0651	26
122.0713	43
123.0791	258
124.087	750
125.0709	8
134.0601	999
136.0757	96
150.055	40
156.0115	64
162.0662	100
186.0332	725
198.022	308
204.0437	280
213.1134	38
214.0973	17
255.124	431
321.1015	322

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024711; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
65.0386	347
68.0495	19
80.0495	7
81.0447	22
92.0495	62
93.0335	64
93.0574	25
94.0651	25
95.0604	94
96.0682	51
105.045	7
106.0651	19
107.0603	6
108.0444	398
116.0577	4
118.0655	10
122.0713	73
123.0791	327
124.087	543
125.0709	24
134.0601	999
136.0756	27
150.055	8
156.0112	45
162.0661	31
186.0332	175
198.0219	30
204.0437	89
212.1055	39
213.1134	99
214.0974	25
255.1239	171

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024712; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 31
65.0386	999
68.0495	38
78.0338	11
79.0541	22
80.0493	27
81.0447	62
83.0605	25
92.0495	197
93.0335	91
93.0573	50
94.0651	58
95.0604	216
96.0682	318
106.065	64
107.0603	38
108.0444	551
110.0601	21
122.0713	38
123.0791	316
124.0869	750
125.0708	54
134.06	651
156.0114	12
186.0333	50
196.0873	23
198.0901	9
204.0437	11
212.1056	96
213.1135	137
214.0977	40
255.1238	23

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024713; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
54.0338	10
65.0386	999
66.0338	17
68.0495	16
77.0386	26
78.0339	27
79.0542	47
80.0495	54
81.0447	14
82.0651	29
83.0603	29
92.0495	253
93.0335	31
93.0573	45
94.0651	41
95.0604	238
96.0682	375
105.0447	16
106.0651	73
107.0604	61
108.0444	438
110.06	35
122.0713	21
123.0791	135
124.0869	430
125.0709	67
134.06	132
196.0868	36
198.0898	20
211.098	9
212.1057	56
213.1134	46

NAME: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
INCHI: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
INCHIKEY: InChIKey=LJKAKWDUZRJNPJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H16N4O3S
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA024714; CAS 100-90-3; PUBCHEM CID; INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N; CHEMSPIDER 60219;
Comment: PrecursorMz=321.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
95.0604	7
107.0603	3
108.0444	31
118.0651	85
122.0712	23
124.0869	77
134.06	43
136.0756	40
150.0549	5
156.0115	9
162.0662	4
186.0333	999
198.0219	264
204.0437	143
241.1449	7
255.1239	138
279.0909	8
303.0907	23
321.1019	5

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024801; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
93.0336	11
94.0652	56
96.0559	17
108.0444	75
118.0653	77
134.0601	109
136.0758	999
150.0547	24
156.0115	29
158.0019	148
162.0663	23
198.022	882
227.0929	217
251.0598	36
275.0598	199
293.0709	64

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024802; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
136.075	3
293.0705	999

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024803; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
93.0334	9
96.0557	77
108.0444	87
118.0652	8
134.06	163
136.0757	186
150.0551	27
156.0119	13
158.002	54
162.0662	51
198.0219	333
227.0926	121
293.0703	999

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024804; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
65.0386	74
93.0334	66
96.0556	268
108.0444	459
134.06	999
136.0755	164
150.0549	35
156.0113	62
158.0017	109
162.066	142
185.0825	40
198.0219	365
227.0924	170
293.0706	100

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024805; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
65.0386	384
92.0495	67
93.0334	70
93.0573	12
94.0649	39
96.0556	204
106.0651	18
108.0443	370
134.06	999
136.0756	62
156.0113	39
158.0015	35
162.0658	39
185.0819	73
198.0223	29
227.0928	26

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024806; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
65.0386	999
67.0292	31
79.0541	23
92.0496	243
93.0335	86
93.057	30
94.0654	71
96.0557	322
106.0652	72
108.0445	585
134.0602	696
158.0016	31
185.082	136

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024807; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
65.0386	999
67.0288	25
79.0541	49
92.0495	277
93.0337	31
93.0572	33
94.065	34
96.0556	240
106.0652	74
108.0444	407
110.0599	44
134.0603	119
168.0562	38
185.0816	63

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024808; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
136.0761	6
198.0225	8
293.0704	999

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024809; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
93.0335	10
96.0556	92
108.0444	113
134.06	163
136.0756	206
150.0549	47
156.0113	19
158.0018	50
162.0662	61
198.0219	375
227.0928	97
293.0701	999

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024810; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
65.0386	70
92.0499	23
93.0335	59
94.0653	21
96.0557	261
108.0444	394
134.0601	999
136.0757	164
150.0549	49
156.0114	92
158.0019	92
162.0663	124
185.0823	38
198.0221	352
227.0927	166
293.0695	74

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024811; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
65.0386	346
92.0494	60
93.0335	80
93.0572	20
94.0651	50
96.0557	226
106.0655	25
108.0444	374
134.06	999
136.076	42
156.0114	37
158.0022	37
162.0663	40
185.0823	80
198.0219	35
227.0924	47

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024812; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
65.0386	999
79.0542	34
92.0496	162
93.0335	71
94.0652	54
96.0556	313
106.0653	54
108.0444	539
110.0601	48
134.06	626
185.0818	70

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024813; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
65.0386	999
79.0542	65
92.0495	224
93.0572	25
96.0556	232
106.0651	46
108.0444	363
110.0599	20
134.0599	149
168.0552	25

NAME: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
INCHI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
INCHIKEY: InChIKey=NJIZUWGMNCUKGU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H12N4O3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA024814; CAS 127-74-2; PUBCHEM CID; INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N; CHEMSPIDER 58478;
Comment: PrecursorMz=293.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
94.065	53
96.0557	22
108.0444	57
118.065	78
134.06	103
136.0756	999
150.0549	35
156.0114	19
158.0018	132
162.0664	18
198.0218	885
227.0926	195
251.0594	37
275.0596	158
293.0695	35

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024901; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
108.0444	64
134.0602	44
198.022	999
232.0548	59

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024902; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
298.0313	999

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024903; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
101.0163	98
108.0445	274
134.0601	326
162.0668	124
198.0216	836
298.0311	999

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024904; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
65.0387	107
100.0091	99
101.0168	148
108.0445	405
134.0601	999
162.0668	149
198.0217	421

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024905; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
65.0386	464
100.0089	152
101.017	114
108.0443	426
134.0602	999

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024906; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
65.0386	999
100.0092	198
108.0444	405
134.0598	572

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024907; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
65.0386	999
92.0493	198
108.0444	471

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024908; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
298.0312	999

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024909; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
101.0168	111
108.0444	173
134.06	245
162.0657	86
198.0217	999
298.0312	984

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024910; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
100.0091	73
101.0167	95
108.0443	339
134.06	999
162.0665	105
198.022	265

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024911; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
65.0385	406
100.0092	108
101.0168	143
108.0445	375
134.06	999

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024912; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
65.0386	999
92.0496	228
100.0087	270
101.0167	142
108.0446	277
134.06	503

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024913; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
65.0385	999
92.0494	400
100.0091	205
108.0443	872

NAME: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.0315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
INCHI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
INCHIKEY: InChIKey=KXNXWINFSDKMHD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H11N3O3S2
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA024914; CAS 127-76-4; PUBCHEM CID; INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N; CHEMSPIDER 60527;
Comment: PrecursorMz=298.0315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
101.0168	32
108.0443	51
134.06	70
198.0218	999
232.0536	65

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025301; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
199.0173	999

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025302; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
199.0172	999

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025303; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
120.0448	34
135.0549	50
199.0171	999

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025304; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
107.0602	233
120.0444	258
135.0554	426
199.0172	999

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025305; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
92.0493	122
107.0604	999
120.0444	510
135.0554	655
199.0171	175

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025306; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
80.0494	120
92.0492	161
107.0603	999
120.0441	295
135.055	158

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025307; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
80.0495	576
92.0496	196
107.0603	999
120.044	235

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025308; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
199.0171	999

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025309; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
120.0443	38
199.0171	999

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025310; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
107.0603	203
120.0442	163
135.0554	489
199.0171	999

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025311; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
92.0494	163
107.0603	999
120.0443	554
135.0551	543
199.0169	212

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025312; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
80.0495	142
107.0604	999
120.0444	382
135.0554	95

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025313; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
80.0494	398
92.0495	221
107.0603	999
120.0442	239

NAME: Bentazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0641
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
INCHI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
INCHIKEY: InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N2O3S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025314; CAS 25057-89-0; KEGG C10965; PUBCHEM CID; INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N; CHEMSPIDER 2238;
Comment: PrecursorMz=241.0641, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
199.0171	999

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025401; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
244.056	999

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025402; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
152.0164	1
168.0835	2
244.0558	999
276.0819	958

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025403; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
73.0648	5
111.0262	2
152.0168	1
168.0841	30
204.0241	4
244.0559	999
276.0818	33

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025404; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
73.0648	18
76.979	2
111.0263	25
116.0261	1
117.0699	1
125.042	3
126.0373	7
128.0529	4
138.0372	7
150.0368	2
151.0575	14
152.0524	6
153.0246	5
154.069	1
166.0326	3
166.0686	6
167.0763	26
168.0842	383
186.014	20
202.0094	8
203.0164	12
204.0243	11
244.0559	999

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025405; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 48
58.995	5
73.0648	42
76.9788	19
91.0542	3
93.0699	8
94.0649	5
95.073	11
97.0104	3
99.0262	6
108.0804	8
111.0263	231
112.0338	3
113.0419	15
120.0811	4
123.0266	3
124.0342	13
125.042	28
126.0372	80
127.0451	12
127.0575	11
128.053	52
129.0369	16
134.0962	11
135.1043	34
137.0291	17
138.0373	42
139.0573	6
140.0528	16
149.0416	3
150.0373	35
151.0443	6
151.0577	66
152.0164	19
152.053	77
153.0243	54
153.0608	15
154.0323	13
154.0691	6
166.0322	26
166.0684	31
167.0764	86
168.0843	999
174.0142	3
186.0141	69
202.0088	16
203.0165	44
204.0241	21
244.0557	520

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025406; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 70
58.9949	23
65.0387	12
67.0542	24
73.0649	79
76.979	39
77.0388	22
79.0545	16
85.0107	10
91.0542	16
93.0699	38
94.0652	41
95.073	78
97.0106	19
99.0264	32
101.0422	14
104.0497	8
105.0443	6
105.0573	14
108.0808	37
111.0264	755
112.0341	50
113.0297	16
113.042	61
117.0576	10
117.07	24
118.0653	15
118.0774	6
119.073	8
120.0808	59
122.0965	17
123.0266	13
124.021	12
124.0342	43
125.0294	23
125.0421	88
126.0373	569
127.0211	22
127.0452	61
127.0576	38
128.053	189
129.0369	23
134.0965	63
135.1043	125
136.0213	11
136.0346	8
137.0295	95
138.0373	265
140.053	38
149.0413	13
150.0372	132
151.0448	29
151.0578	115
152.0167	101
152.053	346
153.0244	200
153.0607	100
154.0323	41
154.0686	24
159.0037	12
166.0323	51
166.0687	53
167.0764	97
168.0843	999
171.9983	11
186.0139	102
202.0096	9
203.0168	45
204.0243	11
244.0564	135
276.0831	13

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025407; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 72
58.995	35
65.0387	30
67.0542	71
70.9949	22
73.0648	77
76.9788	38
77.0385	68
78.0463	24
79.0543	44
82.0651	12
85.0107	21
91.0542	32
93.0575	37
93.0699	47
94.0651	148
95.0729	241
97.0107	54
99.0263	71
101.0422	22
104.0494	28
105.0448	15
105.0573	64
106.0649	25
107.0851	10
108.0807	47
109.0109	13
110.0186	20
111.0263	999
112.0216	12
112.034	107
113.0292	19
113.0419	63
117.0573	29
117.0699	25
118.0653	38
118.0776	11
119.0727	43
120.0807	137
122.0965	25
123.0265	26
124.0217	55
124.034	59
125.0291	49
125.0419	103
126.0371	926
127.0213	22
127.045	59
128.0528	189
129.0371	22
134.0964	96
135.0263	28
135.1041	127
136.0214	55
136.0347	14
137.0292	117
138.0371	467
139.0446	11
140.0528	40
150.0371	164
151.0448	49
151.0573	61
152.0164	314
152.0528	457
153.0241	198
153.0606	102
154.0318	45
154.0686	33
166.0318	57
166.0684	41
167.0764	26
168.0841	305
186.0145	23

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025408; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
244.0557	999
276.0819	955

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025409; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
73.0648	4
111.0262	1
168.0841	30
204.0245	4
244.0557	999
276.0825	37

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025410; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
73.0648	20
76.9788	1
93.0698	1
111.0262	25
113.042	1
116.026	1
125.0418	2
126.0371	6
127.0213	1
128.0528	4
129.0367	2
134.0962	1
135.1045	2
138.0371	3
140.053	2
150.0373	4
151.0576	13
152.0162	3
152.0529	4
153.0241	4
154.068	1
166.0322	4
166.0685	7
167.0763	23
168.0842	391
186.0138	20
202.0089	4
203.0164	16
204.0243	12
244.0558	999

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025411; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 57
58.9949	3
73.0648	40
76.9789	18
77.0386	2
93.0699	7
94.0652	5
95.073	9
99.0264	6
107.0856	2
108.0808	10
110.0182	2
111.0263	205
112.0341	6
113.0419	13
116.0262	3
117.07	5
120.081	6
122.0964	4
123.0262	2
124.0341	12
125.0291	3
125.042	26
126.0372	93
127.0211	11
127.0451	16
127.0574	11
128.0528	43
129.0368	14
133.0887	2
134.0965	14
135.0264	3
135.1043	33
137.0294	16
138.0372	43
140.0529	11
149.0423	4
150.0372	35
151.0454	6
151.0576	58
152.0163	17
152.0529	84
153.0243	59
153.0607	15
154.0322	12
154.0685	8
158.0368	2
159.0037	3
166.032	20
166.0686	29
167.0764	85
168.0842	999
174.0137	5
186.0139	67
202.0087	15
203.0165	42
204.0245	24
244.0558	532

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025412; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 77
58.9949	25
65.0384	4
67.0541	15
73.0648	76
76.9788	51
77.0386	15
78.0465	8
79.0542	18
85.0107	8
91.0542	19
93.0698	23
94.065	44
95.0729	71
97.0106	20
99.0263	41
101.0418	16
104.0492	9
105.0573	16
106.0653	6
107.0851	7
108.0807	35
110.0185	10
111.0263	786
112.0218	8
112.0341	52
113.0294	14
113.0419	64
117.0572	14
117.0698	25
118.0653	10
119.0728	13
120.0808	61
122.0964	15
123.0262	20
124.0217	9
124.034	42
125.0294	22
125.0419	103
126.0372	528
127.0212	26
127.045	62
127.0575	38
128.0528	172
129.0367	34
134.0964	61
135.1042	118
136.0217	11
136.0341	10
137.0293	82
138.0371	260
139.0449	7
139.0577	15
140.0527	37
144.9874	5
149.0421	9
150.0371	128
151.045	32
151.0575	109
152.0163	94
152.0528	336
153.0242	203
153.0606	95
154.0321	46
154.0683	25
158.0365	14
159.0031	7
166.0321	60
166.0684	56
167.0762	87
168.0841	999
171.9986	10
174.014	9
186.0139	85
202.0088	17
203.0166	35
204.0239	19
244.0556	123

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025413; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 79
58.9949	30
65.0386	27
67.0542	68
70.995	12
73.0648	62
76.9788	37
77.0386	60
78.0464	30
79.0542	34
82.0651	14
85.0106	19
91.0542	30
93.0572	29
93.0699	34
94.0651	128
95.0729	201
97.0106	55
99.0263	68
101.0419	20
104.0493	25
105.0448	15
105.0573	55
106.0651	27
107.0855	10
108.0807	53
109.0107	6
110.0184	17
111.0263	999
112.0215	16
112.0341	89
113.0293	28
113.0419	86
117.0572	24
117.0698	26
118.0652	40
119.0729	29
120.0807	136
122.0966	6
123.0263	24
124.0214	52
124.0341	40
125.0293	53
125.0419	96
126.0372	926
127.0212	20
127.045	66
127.0575	24
128.0528	180
129.0368	27
133.0886	9
134.0964	96
135.0262	13
135.1042	98
136.0215	47
136.0339	10
137.0293	133
138.0372	492
139.045	12
139.0576	12
140.0527	37
144.9874	6
149.0419	7
150.0372	150
151.0449	37
151.0576	49
152.0164	264
152.0528	429
153.0242	164
153.0606	89
154.032	41
154.0685	30
158.0367	9
166.0319	46
166.0685	34
167.0762	17
168.0841	275
171.9982	7
186.0137	39
244.0556	11

NAME: Dimethenamid-P; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.082
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
INCHIKEY: InChIKey=JLYFCTQDENRSOL-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H18ClNO2S
RETENTIONTIME: 10
IONMODE: Positive
Links: MassBank EA025414; CAS 87674-68-8; PUBCHEM CID; INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N; CHEMSPIDER 82842;
Comment: PrecursorMz=276.082, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
244.0558	999

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025501; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
57.0698	62
84.0808	84
85.0649	3
91.0543	999
105.0698	9
114.0914	53
126.1277	73
133.1012	45
142.1227	503
156.1383	38
192.1384	766

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025502; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
91.0538	20
142.1225	1
234.1855	999

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025503; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
57.0699	10
84.0808	10
91.0543	283
114.0914	2
126.1282	2
133.1012	4
142.1227	30
192.1385	66
234.1854	999

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025504; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
57.0698	31
58.0652	3
65.0386	4
84.0808	17
91.0543	999
105.07	4
114.0912	5
133.1012	18
142.1227	50
192.1383	104
234.1857	239

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025505; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
57.0698	18
58.0652	2
65.0385	6
84.0807	6
91.0543	999
105.0698	6
133.1013	12
142.1228	11
192.1385	15

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025506; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
57.0698	9
58.0652	2
65.0387	7
84.0808	2
91.0543	999
105.0699	9
133.1011	8

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025507; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 5
57.0699	7
65.0386	15
91.0543	999
105.07	7
133.1012	5

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025508; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
57.0697	1
91.0538	16
142.1222	1
192.1381	1
234.1854	999

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025509; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
57.0698	12
65.0388	1
84.0808	9
91.0543	281
105.0697	1
114.0914	2
126.1277	3
133.1011	4
142.1226	30
192.1384	60
234.1854	999

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025510; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
57.0698	26
58.0651	2
65.0386	3
84.0808	16
91.0543	999
105.0699	5
114.0913	5
133.1011	21
142.1226	44
192.1383	107
234.1851	208

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025511; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
57.0698	15
58.0651	2
65.0386	4
84.0808	7
90.0464	1
91.0543	999
105.0698	4
114.0911	1
133.1012	13
142.1226	10
192.1383	16
234.1843	4

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025512; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
57.0698	10
58.0651	2
65.0386	5
84.0808	3
91.0543	999
105.0699	5
133.1012	8

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025513; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
57.0698	8
58.0651	2
65.0386	14
91.0543	999
105.0699	6
133.1012	4

NAME: Tebutam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 234.1852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
INCHI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
INCHIKEY: InChIKey=RJKCKKDSSSRYCB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H23NO
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA025514; CAS 35256-85-0; PUBCHEM CID; INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N; CHEMSPIDER 83330;
Comment: PrecursorMz=234.1852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
57.0698	53
65.0385	1
84.0808	87
85.0648	5
91.0543	999
105.0699	7
114.0913	51
126.1277	72
133.1012	39
142.1227	519
156.1383	34
192.1384	759

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025801; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
227.9962	999
294.0545	15

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025802; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
227.9959	316
340.048	999

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025803; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
104.0128	11
227.996	999
340.0479	45

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025804; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
62.9898	29
77.0261	42
78.0337	16
104.013	181
166.0138	27
227.9961	999

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025805; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
62.9899	106
76.0182	88
77.026	242
78.0336	39
78.9848	71
79.0175	38
104.013	999
107.0123	46
166.0134	151
227.9957	659

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025806; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
62.99	125
76.018	297
77.026	302
78.0336	69
78.9848	110
104.013	999
107.0127	62
154.9795	147
166.0133	89
227.9968	53

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025807; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
76.018	487
77.026	418
79.018	118
104.013	999

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025808; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
227.996	374
340.048	999

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025809; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
227.9959	999
340.0479	49

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025810; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
62.9898	16
76.018	11
77.0258	28
78.9846	13
104.013	156
166.0138	31
227.9959	999

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025811; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
62.9898	43
76.0181	94
77.026	240
78.9849	40
104.0131	999
166.0135	58
227.996	555

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025812; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
76.0181	206
77.026	216
104.0131	999
154.9802	125

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025813; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
76.0181	547
77.0259	393
104.013	999

NAME: Mesotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 340.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
INCHI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H13NO7S
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA025814; CAS 104206-82-8; CHEBI 38321; PUBCHEM CID; INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N; CHEMSPIDER 153301;
Comment: PrecursorMz=340.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
227.996	999
294.0542	11

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025901; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
196.0793	10
200.1106	7
226.0898	18
240.0689	999

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025902; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
73.0648	4
196.0792	12
198.095	3
200.1104	13
226.0896	21
228.1051	2
240.0687	999
272.0949	462

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025903; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 21
73.0648	16
111.0263	4
126.0373	5
128.0529	4
129.0369	2
138.0373	6
151.0577	1
152.0525	1
154.0321	10
156.0479	1
166.0687	9
168.0842	22
194.0631	4
196.0791	26
198.0946	7
200.0379	1
200.1104	11
212.0738	2
226.0895	8
240.0688	999
272.0951	6

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025904; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 56
73.0648	59
79.0542	4
93.07	2
94.0652	3
95.073	3
99.0267	1
101.0422	1
104.0493	5
105.0574	5
108.081	3
111.0263	126
112.0341	7
113.0291	5
113.042	29
114.0372	4
117.0703	2
120.0443	2
120.0806	4
125.0421	13
126.0372	136
127.0213	7
127.0453	7
127.0575	4
128.0529	19
129.0368	14
132.0808	8
133.0885	9
134.096	4
135.1044	28
138.0372	143
139.0213	5
139.058	1
140.0526	6
142.0325	2
149.0419	3
151.0449	2
151.0575	16
152.0162	6
152.0527	25
153.0241	5
153.0604	10
154.0321	156
155.0404	5
156.0478	7
161.084	2
166.0685	87
167.0763	21
168.0841	237
178.0683	6
179.0408	1
194.0634	27
196.079	80
198.0948	9
200.1106	5
212.074	21
240.0688	999

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025905; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 69
67.0542	9
73.0648	152
77.0387	15
79.0542	29
85.0106	12
91.0541	13
92.0495	7
93.0573	7
93.0701	20
94.0652	75
95.073	40
97.0108	15
99.0265	30
101.0421	11
104.0495	37
105.0574	76
108.0806	19
111.0263	669
112.0342	82
113.0293	29
113.042	130
114.0371	13
117.0699	10
119.0734	7
120.0444	43
120.0807	45
121.052	7
122.0964	11
123.0136	13
124.0216	8
124.0337	15
125.0421	72
126.0372	999
127.0212	39
127.0451	38
127.0576	16
128.0529	43
129.0368	33
132.0809	40
133.0886	72
134.0966	30
135.1043	105
136.0213	22
137.0299	11
138.0373	544
139.0213	25
139.0582	10
140.0527	29
149.0417	14
150.0367	11
151.0447	19
151.0576	47
152.0168	40
152.0528	142
153.0243	38
153.0607	72
154.0321	444
155.0396	11
156.048	17
160.0756	6
166.0686	156
167.0765	69
168.0841	422
178.0689	11
179.0395	8
194.0636	38
196.0793	55
212.0738	22
240.069	349

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025906; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 77
67.0543	12
70.9948	6
73.0648	85
77.0386	31
78.0463	4
79.0542	35
80.0498	5
82.0652	11
85.0108	13
91.0541	12
92.0496	15
93.0573	29
93.0701	4
94.0651	104
95.073	60
97.0106	35
98.0185	6
99.0264	37
101.0422	6
104.0495	37
105.045	12
105.0573	102
106.0648	6
107.0732	4
107.0855	8
108.0808	16
109.0111	9
110.0605	14
111.0263	505
112.0216	10
112.0342	75
113.0293	19
113.042	68
117.0699	5
118.0651	11
119.073	14
120.0444	42
120.0808	61
121.0102	8
121.0521	23
122.0968	8
123.0137	28
124.0216	12
124.0339	10
125.0297	9
125.042	51
126.0372	999
127.0212	25
127.0451	34
128.0529	26
129.0368	13
132.0808	36
133.0885	47
134.0964	34
135.1043	52
136.0217	32
136.0348	3
137.0297	11
138.0372	357
139.009	10
139.0213	10
139.0582	7
140.0528	20
149.0422	8
150.0374	15
151.0449	26
151.0575	17
152.0164	38
152.0527	123
153.0243	22
153.0606	49
154.0321	143
155.0404	4
166.0684	35
167.0763	15
168.084	75
240.0678	17

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025907; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 70
65.0387	18
67.0542	27
70.9951	8
73.0648	48
77.0385	55
78.0465	19
79.0542	45
80.0494	12
82.0651	36
85.0105	25
91.0541	15
92.0496	29
93.0573	95
93.0701	9
94.0651	170
95.0489	7
95.0729	59
97.0107	79
98.0182	6
99.0263	80
101.0417	10
104.0495	48
105.0445	25
105.0574	128
106.0656	11
108.0807	19
109.0105	33
110.0189	8
110.06	24
111.0263	525
112.0215	12
112.034	59
113.0292	21
113.0419	33
115.0541	8
117.0569	10
118.0649	23
119.0731	15
120.0444	33
120.0808	76
121.0523	25
123.0137	52
124.0216	22
124.0341	9
125.0298	15
125.0419	50
126.0372	999
127.0211	20
127.0453	24
128.0525	11
129.0371	7
132.0808	37
133.0887	27
134.0966	43
135.1041	18
136.0216	52
136.0348	5
137.0292	14
138.0014	15
138.0372	297
139.0089	23
140.0529	8
150.0376	34
151.0445	16
152.0163	63
152.0528	121
153.0239	25
153.0609	26
154.0321	51
166.068	8

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025908; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
73.0648	2
129.037	1
168.0843	1
196.0792	11
198.095	3
200.1105	13
226.0898	19
228.1053	1
240.0688	999
272.0952	469

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025909; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 21
73.0648	14
111.0263	4
126.0372	4
128.0528	3
129.0369	2
138.0372	5
151.0577	1
152.053	1
154.0321	9
156.048	1
166.0684	8
168.0841	22
194.0632	4
196.0791	23
198.0947	8
200.0375	1
200.1104	11
212.0739	3
226.0896	8
240.0687	999
272.095	7

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025910; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 56
73.0648	54
77.0386	2
79.0542	3
93.0699	1
94.0653	6
95.073	3
99.0265	1
104.0495	4
105.0574	4
108.0808	3
111.0263	119
112.0341	6
113.0297	3
113.042	24
114.0373	4
120.0808	2
125.042	11
126.0373	133
127.0212	6
127.0451	5
127.0576	5
128.0529	19
129.037	12
132.081	5
133.0886	9
134.0966	5
135.1042	23
138.0373	142
139.0213	5
139.0448	1
140.0531	5
142.0319	2
149.0422	2
151.0577	14
152.0166	7
152.0529	20
153.0244	3
153.0606	8
153.0739	1
154.0322	147
155.04	4
156.048	5
160.0754	1
161.0834	1
163.0451	1
166.0686	88
167.0763	17
168.0842	232
178.0687	4
194.0635	23
196.0791	75
198.0946	9
200.0383	2
200.11	3
212.0741	23
240.0688	999

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025911; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 80
67.0542	6
73.0648	157
77.0386	12
79.0542	28
85.0105	6
91.0543	5
92.0496	7
93.0572	6
93.0699	11
94.0652	64
95.073	43
97.0107	16
99.0263	22
101.0419	5
104.0496	27
105.0448	6
105.0573	78
105.0695	5
107.0857	7
108.0807	14
111.0263	656
112.0216	5
112.0341	65
113.0294	21
113.042	111
114.0369	10
117.0701	8
118.0648	3
119.0729	8
120.0443	31
120.0809	41
121.0522	10
122.0965	7
123.0138	14
124.0216	3
124.034	16
125.0419	67
126.0372	999
127.0211	38
127.045	34
127.0575	18
128.0529	54
129.0368	34
132.0808	32
133.0886	78
134.0965	32
135.1043	108
136.0216	22
136.0346	4
137.0295	12
138.0372	551
139.0088	6
139.0212	16
139.045	5
139.0575	8
140.0528	27
149.0419	16
150.0375	6
151.0451	27
151.0576	49
152.0165	39
152.0528	131
153.0242	30
153.0607	60
154.0321	434
155.04	16
156.0477	7
160.0757	7
161.0827	7
163.0452	4
166.0685	144
167.0764	55
168.0841	395
178.0689	7
194.0634	34
196.0789	63
198.0951	3
200.0376	4
212.0741	24
240.0689	346

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025912; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 86
65.0387	4
67.0542	14
70.995	3
73.0648	71
77.0386	28
79.0542	32
80.0493	4
82.0651	9
85.0106	14
91.0541	10
92.0494	14
93.0572	26
93.0699	10
94.0651	101
95.0492	3
95.0729	50
97.0106	30
98.0182	4
99.0262	38
101.0418	5
104.0495	36
105.0447	10
105.0573	82
106.0653	7
107.0727	2
107.0855	3
108.0807	14
109.0105	9
110.0602	13
111.0263	520
112.0217	7
112.0341	71
113.0295	17
113.042	60
114.0371	3
115.0545	4
117.0574	5
117.0699	4
118.065	9
119.0728	9
120.0443	36
120.0808	55
121.0103	5
121.0522	18
122.0962	6
123.0137	25
124.0216	6
124.0341	13
125.0297	5
125.0419	47
126.0372	999
127.0211	31
127.0451	28
128.0528	21
129.0367	17
132.0807	33
133.0886	48
134.0964	38
135.1043	45
136.0216	33
136.0336	4
137.0293	9
138.0372	371
139.0088	14
139.0212	10
139.0446	4
139.0578	4
140.0529	12
149.042	6
150.037	14
151.045	20
151.0574	12
152.0164	37
152.0528	110
153.0242	27
153.0607	40
154.032	160
155.0395	5
160.0755	3
161.0835	4
166.0685	30
167.0763	18
168.084	67
194.0637	5
196.0789	5
240.0684	14

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025913; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 80
65.0386	14
67.0542	29
70.9949	12
73.0648	41
77.0386	53
78.0464	14
79.0542	35
80.0494	11
82.0651	27
85.0107	19
91.0542	16
92.0494	21
93.0573	96
93.0701	7
94.0651	174
95.0491	5
95.0729	55
97.0107	71
98.0185	11
99.0263	69
101.0421	9
104.0495	38
105.0448	26
105.0573	115
105.0701	7
106.0651	8
107.0728	4
108.0807	16
109.0106	24
110.0185	8
110.0601	16
111.0263	516
112.0216	13
112.0342	52
113.0294	19
113.0421	32
115.0544	5
117.0573	6
118.0651	17
119.073	19
120.0444	31
120.0807	67
121.0107	5
121.0522	22
122.0963	6
123.0137	43
124.0215	18
124.034	9
125.0295	12
125.0419	37
126.0372	999
127.0212	14
127.045	23
127.058	3
128.053	7
129.0365	3
132.0809	31
133.0885	27
134.0964	39
135.1043	24
136.0215	47
137.0295	14
138.001	17
138.0372	308
139.0086	21
139.0208	5
139.0448	4
139.0574	5
140.0526	13
149.0425	4
150.0371	27
151.0448	17
151.058	3
152.0165	54
152.0528	114
153.0242	16
153.0606	23
154.0321	57
166.068	9
168.084	13

NAME: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.0951
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
INCHI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
INCHIKEY: InChIKey=HOYCASTVMCEOTP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H17N1O4S1
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA025914; CAS 380412-59-9; INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N; CHEMSPIDER 28290255;
Comment: PrecursorMz=272.0951, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
196.0792	10
200.1105	7
226.0897	14
240.0688	999

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026001; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
210.0974	1
290.0516	999

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026002; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
73.0646	1
290.0518	999
322.0782	684

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026003; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
73.0649	5
150.0497	1
152.0525	1
166.0686	12
167.0765	3
168.0842	19
170.0637	1
209.087	12
210.095	163
226.0899	2
250.0205	3
290.0514	999
322.0793	10

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026004; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 54
73.0649	35
82.0652	15
93.0694	1
111.0264	29
112.0342	16
113.0299	1
113.0421	2
125.0421	22
126.0374	19
127.0213	4
127.0449	7
127.0575	3
128.0529	21
129.0368	1
134.0966	22
135.0265	4
135.1045	4
136.1124	3
137.0425	1
138.0373	18
139.057	1
140.0533	2
149.0419	3
150.037	7
150.0499	65
151.0451	9
151.0577	10
152.053	124
153.0368	1
153.0607	2
155.0401	2
162.0916	4
163.0991	3
164.1071	6
165.0727	1
166.0687	433
167.0765	196
168.0479	43
168.0843	315
169.0563	4
170.0638	9
176.1071	26
192.0842	4
194.0636	31
195.9565	2
206.064	2
208.0796	5
209.0871	119
210.0951	999
224.0742	2
226.0896	26
250.02	2
272.0414	6
290.0518	737

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026005; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 80
73.0649	74
82.0652	41
83.0493	4
91.054	4
93.0699	5
94.0654	6
95.073	15
97.0104	6
99.0263	6
107.085	2
108.0808	12
111.0264	188
112.0342	71
113.0293	17
113.0419	24
114.0373	12
117.07	5
118.0654	3
119.0731	13
120.0807	12
122.0966	9
124.0342	10
125.0295	20
125.042	100
126.0373	178
126.0499	9
127.0213	31
127.0451	48
127.0576	11
128.053	85
129.0365	3
132.0805	6
133.0886	20
134.0965	228
135.0262	37
135.1044	36
136.0341	2
136.112	11
137.0289	7
137.0418	4
138.0373	164
139.0451	11
139.0576	7
140.053	19
148.1123	6
149.042	39
150.0371	51
150.0499	141
151.045	31
151.0576	41
152.0168	67
152.053	737
153.0368	4
153.0608	22
154.0323	4
154.0685	11
155.0406	3
162.0914	14
163.0996	8
164.0515	3
164.1072	11
166.0687	999
167.0398	31
167.0764	382
168.0478	121
168.0842	547
169.0557	14
170.0638	5
176.1071	68
177.1155	3
180.0481	4
192.0832	5
194.0635	112
206.0645	4
208.0794	13
209.087	41
210.0949	455
224.0738	5
226.0897	17
290.052	74

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026006; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 89
58.9949	9
65.0386	3
67.0541	6
73.0648	62
77.0386	5
79.0543	14
80.0494	3
81.0571	3
82.0651	19
83.0492	10
85.0105	7
91.0543	18
93.07	16
94.0652	29
95.073	52
97.0108	26
98.0187	3
99.0264	22
105.0574	4
105.0701	12
106.065	8
107.0734	4
107.0857	6
108.0807	27
111.0263	288
112.0214	11
112.0341	88
113.0293	28
113.0421	34
114.0373	17
115.0537	3
117.0699	20
118.065	24
119.073	61
120.0808	41
121.089	7
122.0965	18
123.0262	6
124.0217	8
124.0342	24
125.0294	69
125.042	185
126.0372	409
127.0213	36
127.045	68
127.0575	9
128.0529	85
132.0808	26
133.0887	74
134.0965	387
135.0264	75
135.1042	51
136.034	3
137.0294	26
137.0426	7
138.0373	291
139.0451	25
139.058	9
140.0529	33
148.1125	12
149.042	74
150.0373	84
150.0497	70
151.0205	6
151.0451	83
151.058	29
152.0165	254
152.0529	999
153.0609	36
154.0683	13
162.0913	11
163.0998	4
164.052	7
164.107	3
166.0318	76
166.0686	728
167.0397	15
167.0764	118
168.0476	54
168.0842	194
169.0556	5
176.107	38
180.084	3
192.0839	4
194.0635	81
195.9564	4
208.0791	14
210.0947	45
290.0611	18

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026007; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 91
58.9951	14
65.0386	13
67.0543	22
70.995	11
73.0649	48
77.0387	19
79.0543	30
80.0496	23
81.0571	4
82.0651	17
83.0492	10
85.0107	16
91.0543	54
93.0574	29
93.0699	35
94.0652	96
95.073	118
97.0107	88
98.0184	11
99.0264	55
104.0494	15
105.0449	7
105.0574	34
105.0698	30
106.0652	29
107.0731	16
107.0855	12
108.0808	60
110.0186	11
111.0264	424
112.0216	25
112.0342	94
113.0294	34
113.042	40
114.0372	17
115.0545	19
117.0574	16
117.0699	36
118.0652	96
119.073	216
120.0808	91
121.0889	11
122.0966	31
123.0265	18
124.0216	50
124.0343	27
124.0755	7
125.0295	134
125.0421	231
126.0373	707
127.0213	24
127.0451	68
128.053	59
132.0808	74
133.0886	126
134.0965	407
135.0264	115
135.1043	31
136.0214	18
136.0346	6
137.0295	82
137.0426	11
138.0373	416
139.0451	27
139.0576	12
140.0529	46
148.0209	6
148.1122	14
149.042	105
150.0373	168
150.0505	24
151.0451	194
152.0166	519
152.0529	999
153.0361	5
153.0609	34
154.0319	6
154.0681	12
162.0915	10
164.053	20
166.0321	137
166.0686	429
167.0395	5
167.0764	20
168.0478	18
168.0843	40
176.1069	22
194.0634	34
208.0789	14
210.0975	9
290.0727	4

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026008; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
166.0708	1
210.0947	1
290.0513	999
322.0777	632

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026009; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
73.0648	5
128.053	1
150.0497	1
151.0575	1
152.0529	1
166.0685	10
167.0764	3
168.0842	17
170.0635	1
209.087	12
210.095	165
226.0896	2
250.0203	3
290.0514	999
322.0771	7

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026010; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 60
73.0648	40
82.0651	14
95.0728	1
111.0263	31
112.0341	15
113.0292	1
113.0418	3
114.0369	1
122.0967	1
124.034	1
125.0419	24
126.0372	20
127.0212	6
127.0451	8
127.0576	3
128.0528	22
134.0964	23
135.0263	5
135.1041	4
136.112	4
138.0372	20
139.0578	1
140.0528	3
149.0421	2
150.0371	11
150.0497	63
151.045	9
151.0576	12
152.0528	138
153.0371	1
153.0603	1
154.0678	1
155.04	3
162.022	1
162.0913	4
163.0992	3
164.107	6
165.073	1
166.0686	449
167.0763	208
168.0476	42
168.0842	331
169.0557	3
170.0633	9
176.107	27
177.1153	1
180.0481	1
180.0844	2
192.0838	2
194.0633	30
195.9577	1
200.1106	1
206.0633	2
208.0789	6
209.087	122
210.0947	999
226.0896	25
250.0202	4
272.0411	5
290.0516	755

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026011; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 81
73.0648	69
82.0652	38
83.049	3
91.0541	2
93.0699	6
94.0651	6
95.0729	14
97.0107	3
99.0264	10
106.0648	2
107.0858	3
108.0808	12
111.0263	172
112.0341	62
113.0294	14
113.0419	27
114.0373	11
117.0699	6
118.065	7
119.0729	15
120.0808	12
121.0887	5
122.0964	9
124.0342	10
125.0295	17
125.042	111
126.0372	172
126.0495	12
127.0211	28
127.0451	40
127.0576	12
128.0529	83
132.0808	7
133.0886	14
134.0965	222
135.0263	36
135.1043	37
136.0338	2
136.1121	10
137.0297	5
137.0416	3
138.0372	153
139.045	12
139.0576	7
140.0529	22
148.1122	7
149.042	39
150.0372	49
150.0498	158
151.0212	3
151.045	31
151.0576	40
152.0165	64
152.0529	753
153.0607	22
154.0319	5
154.0683	8
162.0915	13
163.0993	10
164.053	6
164.107	7
166.0686	999
167.04	31
167.0763	379
168.0477	122
168.0842	533
169.0556	15
170.0632	7
176.107	64
180.0479	4
180.0845	3
192.0841	5
194.0634	117
206.0631	3
208.0788	13
209.0869	42
210.0949	471
224.074	10
226.0899	10
290.0511	57
290.0734	8

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026012; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 82
58.9951	5
65.0386	2
73.0648	69
77.0386	6
79.0543	11
82.0652	21
83.0492	9
85.0108	9
91.0543	17
93.07	16
94.0651	28
95.073	57
97.0107	17
99.0264	18
105.0574	6
105.0699	8
106.0652	4
107.0855	8
108.0808	25
111.0264	287
112.0216	9
112.0342	98
113.0294	24
113.042	37
114.0373	12
117.0699	16
118.0651	17
119.073	66
120.0808	35
121.0885	6
122.0966	12
123.0259	5
124.0216	7
124.0341	20
124.0754	4
125.0294	63
125.042	182
126.0372	427
127.0213	34
127.0451	65
127.0575	10
128.0529	89
132.0807	26
133.0887	63
134.0965	379
135.0263	79
135.1042	48
136.022	3
136.1119	6
137.0294	25
137.0421	8
138.0372	269
139.0451	21
139.0576	11
140.0529	35
148.0215	3
148.1121	9
149.042	75
150.0372	87
150.0498	65
151.0211	6
151.0451	94
151.0576	29
152.0165	243
152.0529	999
153.0607	33
154.0324	7
154.0687	12
162.0915	15
164.0538	6
165.073	3
166.0322	81
166.0685	713
167.0398	22
167.0764	106
168.0478	48
168.0842	184
176.1071	41
194.0634	86
208.0796	13
210.0947	43
290.0599	15

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026013; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 87
58.995	14
65.0387	12
67.0543	19
70.9949	10
73.0648	54
77.0386	22
79.0543	25
80.0494	11
82.0652	15
83.0492	9
85.0107	19
91.0543	49
93.0572	18
93.0699	34
94.0651	95
95.073	115
97.0106	75
98.0183	13
99.0263	46
104.0495	11
105.045	6
105.0574	31
105.07	25
106.0652	22
107.073	14
107.0856	13
108.0808	66
110.0186	7
111.0264	427
112.0215	25
112.0341	89
113.0294	28
113.0419	33
114.0374	15
115.054	18
117.0576	13
117.0699	41
118.0652	70
119.073	208
120.0808	75
121.0885	8
122.0965	24
123.0263	24
124.0215	51
124.034	33
124.0758	10
125.0295	120
125.042	229
126.0372	679
127.0212	23
127.045	69
127.0575	8
128.0528	67
132.0809	61
133.0886	128
134.0965	406
135.0263	97
135.1042	35
136.0214	14
137.0294	86
137.0422	12
138.0373	406
139.0451	30
139.0578	15
140.0529	47
148.1121	13
149.042	103
150.0373	153
150.0497	17
151.045	216
151.0573	14
152.0165	502
152.0529	999
153.0366	6
153.0607	36
154.0688	9
162.0915	9
164.0534	21
166.0322	128
166.0685	465
167.0403	8
167.0762	19
168.048	12
168.0841	45
176.107	20
194.0636	34
208.0788	12

NAME: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 322.0777
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
INCHI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
INCHIKEY: InChIKey=YMYKMSAZEZQEER-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H19N1O5S2
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA026014; PUBCHEM CID; INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N; CHEMSPIDER 4932270;
Comment: PrecursorMz=322.0777, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
290.0514	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026201; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
68.0242	23
71.0601	6
90.0105	5
96.0557	88
104.0011	44
107.0373	6
124.087	999
132.0325	600
138.0781	12
146.0232	6
166.1089	149
174.0542	419
202.0856	986

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026202; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
124.0874	1
202.0855	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026203; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
71.0601	1
96.0558	4
104.0011	4
124.087	18
132.0324	12
166.1088	2
174.054	8
202.0857	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026204; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
68.0243	25
71.0604	15
79.0056	3
90.0106	3
96.0556	64
104.001	55
124.087	188
132.0324	219
138.0775	5
146.0233	2
166.1088	46
174.0542	74
202.0856	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026205; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
61.9791	25
68.0243	364
71.0604	222
79.0058	35
90.0106	24
96.0557	493
104.0011	610
107.0373	11
124.087	749
132.0324	999
138.0774	34
146.0229	39
166.1088	180
174.0542	274
200.0706	8
202.0853	917

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026206; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
61.9792	69
68.0243	755
71.0604	374
79.0058	53
90.0103	28
96.0556	581
104.001	999
124.0869	404
132.0324	609
138.0774	45
146.0229	41
166.1088	96
174.0542	127

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026207; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
61.9791	126
68.0243	999
71.0604	376
79.0058	54
90.0106	13
96.0556	405
104.001	995
124.0868	110
132.0323	210
138.0779	20
146.0232	20
166.1087	15
174.0543	29

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026208; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
71.0602	1
202.0855	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026209; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
96.0555	3
104.0011	3
124.0869	18
132.0323	13
166.1087	2
174.0543	6
202.0854	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026210; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
61.9791	2
68.0243	26
71.0603	16
79.0058	1
90.0105	2
96.0556	63
104.001	60
107.0372	2
124.087	191
132.0323	222
138.0774	3
146.0228	3
166.1087	43
174.0541	77
202.0854	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026211; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
61.9791	29
68.0243	340
71.0604	210
79.0058	35
90.0105	22
96.0557	477
104.0011	592
107.0373	6
110.0463	4
124.087	758
132.0324	981
138.0774	33
146.0229	32
166.1087	206
174.0541	285
200.07	9
202.0855	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026212; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
61.9792	69
68.0243	733
71.0604	372
79.0058	45
90.0105	33
96.0557	577
104.0011	999
107.0369	7
110.0463	7
124.087	391
132.0324	572
138.0774	37
146.0229	45
166.1088	82
174.0541	112
202.0854	129

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026213; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
61.9792	116
68.0243	981
71.0604	366
79.0057	49
90.0105	11
96.0556	391
104.001	999
110.046	5
124.0869	95
132.0322	192
138.0774	23
146.0228	24
166.1087	16
174.054	24
202.0851	9

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NCC
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12ClN5
RETENTIONTIME: 6.9
IONMODE: Positive
Links: MassBank EA026214; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
68.0243	17
90.0105	1
96.0556	68
104.001	27
107.037	5
124.087	778
132.0323	494
138.0774	4
146.0229	4
166.1087	116
174.0542	341
202.0854	999

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026501; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
208.0974	1
234.149	17
248.128	999

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026502; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
73.0648	8
150.0275	1
162.0916	1
206.1538	1
208.0968	3
234.1489	20
248.128	999
280.1543	623

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026503; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
73.0648	25
144.0811	1
146.0964	9
148.1124	3
160.0761	1
160.1116	1
162.0913	13
174.1274	2
176.1432	5
202.1232	4
204.1382	4
206.1541	4
208.0968	6
220.1338	2
234.1488	4
248.1279	999
280.1548	7

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026504; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
73.0648	67
91.0539	2
93.0699	4
117.0698	2
118.0648	8
119.0856	10
120.0812	2
129.07	3
131.073	24
132.0807	16
133.0888	7
134.0604	6
134.0965	35
135.0802	1
136.1118	1
142.0648	1
144.0808	39
145.0886	9
146.0964	189
147.1041	6
148.1121	125
149.0231	2
159.1038	4
160.0757	15
160.1121	27
162.0913	52
174.0912	5
174.1277	36
175.1348	2
176.1433	113
184.1122	4
202.1225	30
204.1381	18
206.1546	2
220.1331	47
248.1279	999

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026505; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 46
73.0648	218
91.0543	102
93.0698	63
103.0539	9
105.0699	25
106.0652	21
108.0808	18
117.0575	13
117.0698	85
118.0651	102
119.0729	48
119.0855	195
120.0808	53
129.0698	54
130.0652	33
130.0774	7
131.073	456
132.0807	194
133.0886	158
134.0603	66
134.0964	436
135.0805	12
135.1047	8
136.0755	10
136.1118	6
142.0651	13
144.0808	336
145.0887	107
146.0964	999
147.1041	45
148.112	755
150.0265	6
158.0964	19
159.1043	52
160.0755	63
160.1121	172
161.1197	19
162.0913	181
171.1042	7
174.0911	31
174.1277	87
176.1433	369
202.1225	64
204.1379	24
220.1333	91
248.1279	473

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026506; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 51
73.0648	178
77.0387	11
79.0542	29
91.0542	413
92.0617	8
93.0577	8
93.0698	107
103.0544	53
104.0622	44
105.0699	77
106.0652	62
107.0731	22
107.0856	16
108.0806	44
115.0543	63
117.0574	50
117.0699	285
118.0651	241
119.073	198
119.0855	287
120.0806	101
128.062	16
129.0699	81
130.0652	174
130.0774	9
131.0729	999
132.0807	414
133.0886	349
134.0603	56
134.0964	476
135.0805	14
136.0753	11
142.0651	38
144.0808	575
145.0887	179
146.0964	814
147.0916	13
147.1045	31
148.112	496
155.0608	10
158.0965	26
159.1045	46
160.0755	38
160.112	222
161.1206	18
162.0914	78
174.092	18
174.1272	25
176.1433	123
202.1228	19
248.1283	36

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026507; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 48
73.0648	86
77.0386	52
79.0542	45
91.0542	734
93.0575	18
93.0698	111
103.0543	121
104.062	98
105.0444	20
105.07	99
106.0652	92
107.0729	23
107.0852	17
108.0807	33
109.0644	10
115.0542	149
116.05	11
116.0618	16
117.0574	103
117.0699	309
118.0651	326
119.0605	28
119.073	310
119.0855	204
120.0808	103
128.0622	44
129.0699	66
130.0652	428
131.073	999
132.0807	495
133.0885	247
134.0605	39
134.0965	271
142.065	41
143.0731	17
144.0808	608
145.0887	164
146.0965	454
147.0678	11
148.1121	185
155.0604	18
156.0806	7
158.0965	40
159.1047	18
160.0754	8
160.1121	126
162.0912	20
176.1427	18

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026508; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
73.0647	6
149.0231	1
150.0266	1
162.0913	1
206.1543	1
208.0968	4
234.1487	17
248.128	999
280.1543	606

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026509; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
73.0648	24
144.0806	1
146.0964	7
148.1121	2
149.0232	1
162.0913	11
174.1277	2
176.1431	4
202.1224	5
204.1384	4
206.1539	2
208.0968	5
208.1696	1
220.1333	2
234.1487	5
248.1279	999
280.1541	7

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026510; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 39
73.0648	64
91.0541	1
93.0699	2
117.0697	2
118.0652	7
119.0854	10
120.0804	2
129.0701	1
131.0729	21
132.0808	15
133.0885	6
134.06	7
134.0964	35
135.0806	1
144.0808	39
145.0886	9
146.0964	202
147.1041	4
148.112	127
149.023	2
150.0268	1
158.0965	1
159.1043	3
160.0756	12
160.1121	24
162.0913	49
163.0761	1
171.1045	1
174.0911	7
174.1276	33
175.135	1
176.1433	113
184.112	3
202.1226	28
204.1382	20
206.1543	3
208.0975	1
220.1332	41
248.1279	999

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026511; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 52
73.0648	226
91.0542	90
93.0698	61
103.0542	8
105.0698	19
106.0652	19
107.0729	5
107.0856	7
108.0808	15
117.0574	8
117.0699	79
118.0651	98
119.0729	44
119.0855	188
120.0807	43
129.0699	48
130.065	29
130.0776	6
131.0729	481
132.0808	201
133.0885	163
134.06	61
134.0964	423
135.0806	16
135.1045	7
136.0756	8
142.0651	12
144.0808	341
145.0886	118
146.0964	999
147.0914	9
147.1041	49
148.112	732
149.0226	5
150.0268	7
158.0965	18
159.1043	39
160.0756	61
160.112	164
161.1202	12
162.0913	165
163.0757	5
172.1128	6
174.0912	24
174.1276	81
176.1433	388
184.1121	11
187.0994	6
202.1226	74
204.138	30
220.1331	83
248.128	502

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026512; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 56
73.0647	162
77.0386	10
79.0541	19
91.0542	353
93.0698	88
103.0542	53
104.0621	36
105.0698	66
106.0651	69
107.0729	19
107.0854	17
108.0807	40
109.0645	10
115.0543	50
116.0624	12
117.0573	54
117.0699	247
118.0651	208
119.0729	166
119.0855	260
120.0808	83
128.0619	13
129.0699	64
130.0651	140
130.0776	13
131.0729	999
132.0807	410
133.0885	335
134.0599	59
134.0964	516
135.0807	14
135.1043	7
136.0756	16
142.0651	38
144.0807	586
145.0885	170
146.0964	812
147.0675	9
147.0915	12
147.1041	27
148.112	522
158.0965	28
159.104	41
160.0755	29
160.1121	195
161.1198	15
162.0913	82
172.1123	5
174.0913	17
174.1276	28
176.1433	121
184.1114	6
187.0992	9
202.1225	24
220.1332	12
248.1283	27

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026513; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 54
73.0648	92
77.0386	45
79.0541	48
91.0541	678
92.0621	14
93.0572	13
93.0698	90
103.0542	119
104.062	93
105.0447	29
105.0698	95
106.0651	87
107.073	28
107.0856	18
108.0806	37
109.0648	8
115.0542	143
116.0497	8
116.0619	20
117.0573	95
117.0698	284
118.0651	275
119.0602	26
119.0729	316
119.0854	172
120.0806	92
128.062	35
129.0698	51
130.0651	425
131.0729	999
132.0807	498
133.0885	247
134.06	28
134.0963	231
136.0754	7
142.0651	39
143.0732	18
144.0807	580
145.0885	162
146.0963	391
147.068	9
147.0918	5
147.1039	9
148.1119	165
155.0602	14
156.081	7
158.0964	38
159.1037	11
160.0752	12
160.1119	109
161.1196	6
162.0912	12
174.128	5
176.1432	12

NAME: Metolachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 280.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
INCHI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
INCHIKEY: InChIKey=LNOOSYCKMKZOJB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H21N1O4
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA026514; CAS 152019-73-3; PUBCHEM CID; INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N; CHEMSPIDER 21170688;
Comment: PrecursorMz=280.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
208.097	1
234.1488	17
248.1279	999

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026601; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
204.9611	999

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026602; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
204.961	999
206.9557	1
261.0235	490

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026603; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
187.9334	2
204.9608	999
261.0232	17

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026604; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
161.955	33
186.9502	8
187.9343	49
204.9608	999

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026605; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
54.0337	5
69.0082	1
69.9923	2
98.0476	5
106.9487	3
118.9489	2
131.9443	45
133.9598	15
143.9444	2
159.9394	3
161.9549	215
186.9501	65
187.9342	302
204.9607	999

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026606; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
54.0338	44
69.0084	25
69.9924	18
83.0368	13
92.9335	11
97.04	6
98.0475	30
104.9338	15
105.9286	5
106.9492	36
108.0319	4
116.9336	8
118.9493	16
119.9442	7
131.9444	374
133.96	103
143.9438	16
159.9395	12
161.955	653
186.9502	204
187.9343	797
204.9608	999

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026607; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
54.0338	117
69.0084	62
69.9924	50
83.0365	36
92.9335	34
98.0473	44
104.9336	65
105.9285	30
106.9125	25
106.9492	117
108.0317	10
116.9334	16
118.9491	30
119.9446	10
131.9444	999
133.96	182
143.9446	39
159.9396	20
161.955	593
186.9503	190
187.9344	666
204.9608	406

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026608; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
204.9609	999
261.0234	446

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026609; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
161.9552	1
204.9608	999
206.952	1
261.0232	15

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026610; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
131.9442	2
161.955	32
186.9503	8
187.9342	47
204.9609	999

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026611; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
54.0337	4
98.0475	3
131.9444	42
133.96	17
161.955	207
186.9502	70
187.9343	297
204.9609	999
261.0229	2

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026612; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
54.0338	48
69.0084	22
69.9923	16
83.0365	12
97.0394	10
98.0475	30
104.9336	8
106.9127	8
106.9491	40
118.9491	13
131.9444	409
133.96	116
143.9443	22
159.9393	15
161.9549	659
186.9501	187
187.9342	786
204.9607	999

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026613; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
54.0337	98
69.0083	45
69.9924	18
83.0365	27
92.9335	28
98.0474	35
104.9335	46
105.9287	34
106.9126	26
106.9491	121
118.949	38
131.9444	999
133.96	150
143.9443	45
159.9392	17
161.9549	617
186.9501	163
187.9342	708
204.9607	430
206.9526	8

NAME: Bromacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
INCHI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
INCHIKEY: InChIKey=CTSLUCNDVMMDHG-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C9H13BrN2O2
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA026614; CAS 314-40-9; KEGG C10911; PUBCHEM CID; INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N; CHEMSPIDER 9040;
Comment: PrecursorMz=261.0233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
204.9608	999
206.9561	1

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026801; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
212.0846	1
252.1154	999

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026802; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
176.1434	2
252.1152	695
284.1415	999

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026803; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
73.0648	8
176.1433	20
212.0837	14
252.115	999
284.1405	42

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026804; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
73.0648	23
119.0852	2
134.0966	6
146.0963	13
148.1119	1
158.0964	6
160.1123	10
174.1279	4
176.1435	314
184.0527	11
194.0729	12
212.0838	32
252.115	999

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026805; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 31
73.0649	54
76.9788	12
91.0544	15
108.0807	10
109.065	5
117.0695	10
118.0654	6
119.0857	26
120.0806	16
130.0651	10
131.0729	11
132.0809	14
133.0887	48
134.0965	163
135.0815	8
136.1123	6
144.0811	12
145.0889	19
146.0965	88
148.0756	7
148.1122	23
158.0964	59
159.1042	25
160.1121	93
162.0915	18
174.1279	16
176.1436	999
184.0525	77
194.073	32
212.0838	56
252.1149	518

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026806; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 43
73.0648	98
76.9789	32
91.0543	145
93.0698	12
103.0545	21
105.0695	18
107.0858	23
108.0807	86
109.0645	32
117.0698	113
118.0653	31
119.0731	72
119.0855	124
120.0807	123
130.0648	55
131.0728	64
132.0807	87
133.0886	322
134.0964	640
135.0805	21
136.1125	18
143.0727	59
144.0807	100
145.0885	98
146.0965	265
147.0674	14
147.1044	34
148.0755	22
148.112	81
158.0966	162
159.1042	89
160.112	246
161.1203	20
162.0913	48
166.0417	18
174.128	31
176.1434	999
184.0523	152
188.1078	17
194.0728	34
202.1217	13
212.0832	35
252.1157	140

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026807; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
73.0647	109
76.9791	50
79.0545	77
91.0543	722
93.0573	53
93.07	111
103.0541	85
104.0624	48
105.0699	90
106.0654	46
107.0732	67
107.086	44
108.0808	389
109.0649	106
115.0542	160
117.07	388
118.0653	168
119.073	340
119.0856	242
120.0809	332
130.0652	143
131.073	303
132.0808	432
133.0887	946
134.0965	999
136.1119	45
143.073	243
144.0809	347
145.0887	300
146.0965	673
147.1042	51
148.1119	129
158.0964	240
159.1042	160
160.1122	448
162.0917	81
176.1435	483
184.0526	133

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026808; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
252.115	756
284.1412	999

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026809; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
73.0648	8
176.1435	20
212.0836	17
252.1151	999
284.1413	41

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026810; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
73.0648	22
91.0544	1
134.0963	6
146.0963	8
158.0963	7
160.1119	10
162.091	2
176.1434	301
184.0526	11
194.0731	12
212.0837	23
252.115	999

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026811; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
73.0648	45
76.979	12
91.0541	10
108.0809	9
117.0699	12
119.0854	23
120.0807	14
131.0726	11
132.0806	11
133.0887	48
134.0964	133
135.0805	7
143.0727	7
144.0804	12
145.0887	18
146.0964	92
147.1042	12
148.112	25
158.0964	45
159.1043	25
160.112	70
162.0915	17
174.1276	13
176.1434	999
184.0523	70
188.1078	5
194.0732	32
212.0838	46
252.1148	494

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026812; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
73.0648	96
76.9789	23
91.0543	125
93.0696	29
105.0701	22
107.0857	16
108.0807	99
109.0648	31
117.0699	101
118.0651	35
119.073	78
119.0855	100
120.0808	100
130.065	39
131.073	59
132.0807	96
133.0886	316
134.0964	612
136.1125	16
143.073	47
144.0809	101
145.0888	82
146.0595	17
146.0964	294
147.1043	52
148.1121	68
158.0964	138
159.1043	92
160.1121	264
162.0913	59
174.1276	19
176.1434	999
184.0524	186
194.0737	28
202.1236	17
212.0834	18
252.1151	157

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026813; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
73.0648	83
76.9789	53
79.0542	76
91.0542	800
93.0573	46
93.0699	122
103.0542	108
104.0621	96
105.0698	64
106.065	57
107.0731	63
107.0856	37
108.0807	356
109.0649	80
115.0543	75
117.0699	355
118.0651	156
119.0729	362
119.0855	218
120.0808	332
130.065	121
131.073	292
132.0808	416
133.0886	791
134.0964	999
136.1122	31
143.0729	142
144.0808	346
145.0886	243
146.0602	49
146.0964	676
147.068	49
147.1041	55
148.1121	90
158.0965	204
159.1043	161
160.1121	472
161.1197	40
162.0912	65
166.0425	25
176.1434	428
184.0522	157

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H22ClNO2
RETENTIONTIME: 11.8
IONMODE: Positive
Links: MassBank EA026814; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
252.115	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026901; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
76.9785	6
132.0806	1
134.0966	101
210.0686	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026902; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
76.9787	4
134.0966	922
210.0683	999
278.1055	226

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026903; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
134.0965	999
210.0681	343

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026904; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
76.979	4
134.0966	999
210.068	19

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026905; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
76.979	7
105.07	11
132.0809	1
134.0966	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026906; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
76.979	7
79.0543	5
91.0543	1
103.0542	2
105.07	130
106.0774	2
107.0857	7
117.0568	2
119.0732	4
132.0811	7
133.0758	6
134.0966	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026907; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
76.9791	8
77.0387	16
79.0543	63
91.0543	11
103.0543	32
105.07	586
106.0776	11
107.0856	16
117.057	5
118.0656	3
119.0732	11
132.081	19
133.0758	10
134.0966	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026908; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
76.9785	3
105.0694	2
134.0966	949
210.0682	999
278.1054	238

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026909; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
134.0965	999
210.0681	319

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026910; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
76.9788	3
132.081	1
134.0966	999
210.0681	23

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026911; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
76.9789	6
105.07	13
107.0855	2
117.0571	1
132.081	2
134.0966	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026912; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
76.9789	6
79.0543	5
103.0541	3
105.0699	123
106.0778	3
107.0857	5
117.0572	2
119.0731	2
132.0807	3
133.0761	6
134.0965	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026913; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
76.9789	7
77.0386	16
79.0543	59
91.0542	7
103.0542	38
105.0699	633
106.0777	10
107.0855	16
117.0573	4
118.0647	4
119.073	13
132.0807	15
133.0761	13
134.0965	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H16ClN3O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA026914; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
134.0964	95
210.0681	999

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027301; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
72.0444	999
168.0213	15

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027302; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
72.0443	45
213.0791	999

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027303; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
72.0445	322
140.0263	2
168.0209	6
213.0793	999

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027304; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
72.0444	999
140.0261	47
168.021	56
213.0783	262

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027305; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
72.0445	999
113.0149	4
125.0146	2
140.0263	103
168.0211	37

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027306; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
56.013	3
72.0444	999
77.0385	5
104.0494	9
113.0152	8
125.0151	13
133.0516	5
140.0261	122
153.0216	7
168.0206	11

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027307; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
56.0131	4
72.0444	999
77.0386	15
89.0385	5
104.0494	17
105.0452	2
105.0573	3
113.0154	15
125.0152	30
133.052	6
140.0261	83
153.0205	6

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027308; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
72.0443	47
213.0791	999

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027309; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
72.0444	328
140.0262	3
168.0211	8
213.0791	999

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027310; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
56.0131	2
72.0444	999
140.0261	49
168.0211	54
213.0788	289

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027311; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
56.0131	2
72.0444	999
104.0492	3
113.0152	3
125.0153	4
140.0261	109
153.0217	2
168.021	36

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027312; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
56.0131	2
72.0445	999
77.0386	2
104.0494	8
113.0155	10
125.0153	15
133.052	2
140.0262	122
153.0215	10
168.0211	9

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027313; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
56.0131	2
72.0444	999
77.0386	13
89.0386	5
104.0495	25
105.0447	3
105.0574	3
113.0152	18
125.0152	31
133.0522	4
140.0262	75
153.0214	4

NAME: Chlortoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H13ClN2O
RETENTIONTIME: 8.2
IONMODE: Positive
Links: MassBank EA027314; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
72.0444	999
168.0212	7
213.0786	9

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027401; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
162.1278	14
208.0889	14
224.0839	16
238.0995	999

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027402; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
90.0107	4
162.1275	64
208.0888	23
220.0883	15
224.0835	29
238.0992	999
270.1254	950

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027403; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
90.0104	18
145.1011	15
146.0965	8
162.1276	360
163.1112	18
206.0731	6
208.0884	58
220.0884	46
224.0835	69
238.0992	999
240.1154	7
270.125	30

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027404; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
90.0105	107
134.0964	24
145.1011	32
146.0964	40
147.1042	30
148.1121	32
160.1126	18
161.1197	49
162.1278	999
163.1117	215
172.1121	29
173.0834	10
174.0908	13
184.112	16
206.0735	43
208.0887	50
210.0682	19
220.0886	97
224.0831	50
238.0993	397

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027405; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
90.0105	115
105.0696	17
131.0736	17
132.0807	50
133.0888	16
134.0962	55
144.081	31
145.1017	22
146.0963	85
147.1042	405
148.1118	47
160.1123	14
161.1203	36
162.1276	999
163.1115	209
170.0959	15
171.1045	15
173.0833	20
184.1121	15
206.0727	53
220.0889	43

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027406; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
76.979	21
90.0104	149
91.0547	23
105.07	38
118.0646	48
119.073	33
120.0808	34
130.0652	34
131.0729	35
132.0809	288
133.0882	48
134.0963	68
144.0808	64
146.0966	176
147.1043	999
158.0965	23
162.1278	652
163.1117	109
170.0964	39
171.1041	39

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027407; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
90.0105	111
91.0545	65
105.0699	90
117.0573	79
118.0652	103
119.073	83
120.0811	59
130.0648	58
131.0729	55
132.0807	926
133.0889	73
134.0969	48
144.0809	112
146.0966	312
147.1042	999
158.0961	53
162.1277	342
163.1116	45

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027408; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
162.1278	59
208.089	26
220.0883	10
224.0839	34
238.0994	999
240.1161	5
270.1256	921

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027409; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
90.0105	18
145.1013	18
146.0962	5
160.1122	6
161.1199	6
162.1278	341
163.1116	21
172.1121	7
206.0728	8
208.0888	57
220.0889	48
224.0836	66
238.0993	999
240.1155	7
270.1254	38

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027410; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
90.0105	102
134.0963	15
144.0811	11
145.1011	34
146.0965	42
147.1044	52
148.112	42
160.1121	22
161.12	38
162.1278	999
163.1118	216
172.1122	11
173.0833	11
174.0909	18
206.0731	50
208.0888	56
210.0679	17
220.0888	97
224.0837	44
238.0992	419

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027411; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
76.979	13
90.0105	90
105.0697	17
118.0654	16
119.085	14
120.0808	13
132.0806	48
133.0888	20
134.0963	53
144.0809	35
145.1012	20
146.0965	85
147.1042	368
148.1121	30
160.1128	14
161.1197	38
162.1278	999
163.1117	210
170.0959	15
172.1119	30
184.1126	24
206.0733	57
220.0884	40
238.0992	52

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027412; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
90.0104	122
105.0699	65
118.0648	37
119.0726	39
119.0853	21
120.0806	28
130.0651	31
132.0807	292
133.0886	71
134.0965	53
144.0808	44
146.0964	231
147.1042	999
158.096	38
161.1194	26
162.1277	662
163.1116	117
170.0964	34
171.104	31
184.1121	21

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027413; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
90.0105	113
91.0542	66
105.0699	82
117.0573	90
118.0652	75
119.0729	108
120.0808	35
130.0652	64
131.0729	49
132.0807	999
133.0886	65
134.0964	38
144.0808	66
146.0964	336
147.1042	885
158.0964	97
162.1277	314
163.1116	82
170.0963	55
171.1043	51

NAME: Alachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 270.1255
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
INCHI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
INCHIKEY: InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H20ClNO2
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA027414; CAS 15972-60-8; CHEBI 2533; KEGG C10928; PUBCHEM CID; INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N; CHEMSPIDER 1994;
Comment: PrecursorMz=270.1255, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
147.1038	1
162.1276	14
208.0886	13
224.0836	13
238.0994	999
240.1139	1

NAME: Dicamba; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(ccc1Cl)Cl)OC)C(O)=O
INCHI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H6Cl2O3
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA027501; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922;
Comment: PrecursorMz=220.9767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
202.9659	999

NAME: Dicamba; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(ccc1Cl)Cl)OC)C(O)=O
INCHI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H6Cl2O3
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA027502; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922;
Comment: PrecursorMz=220.9767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
202.9652	999

NAME: Dicamba; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(ccc1Cl)Cl)OC)C(O)=O
INCHI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H6Cl2O3
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA027503; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922;
Comment: PrecursorMz=220.9767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
202.9667	999

NAME: Dicamba; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(ccc1Cl)Cl)OC)C(O)=O
INCHI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H6Cl2O3
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA027504; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922;
Comment: PrecursorMz=220.9767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
202.9658	999

NAME: Dicamba; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(ccc1Cl)Cl)OC)C(O)=O
INCHI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H6Cl2O3
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA027508; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922;
Comment: PrecursorMz=220.9767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
202.9661	999

NAME: Dicamba; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(c(ccc1Cl)Cl)OC)C(O)=O
INCHI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
INCHIKEY: InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H6Cl2O3
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA027509; CAS 1918-00-9; PUBCHEM CID; INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N; CHEMSPIDER 2922;
Comment: PrecursorMz=220.9767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
202.9657	999

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027601; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
231.0556	2
231.093	5
240.1131	2
245.1087	34
268.1447	38
286.1364	5
288.151	712
314.13	999
332.1409	71

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027602; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
332.1405	999

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027603; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
204.069	1
205.0777	1
231.0929	8
245.1088	85
260.1556	1
268.1451	20
286.136	6
288.1511	627
289.0988	1
314.1304	701
332.1411	999

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027604; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 50
70.0653	8
135.0486	2
136.0556	2
163.0668	3
176.0738	2
189.0465	2
189.0829	3
191.0618	16
192.0691	2
198.066	4
199.0749	1
203.0619	24
204.0698	47
205.0775	43
212.0811	3
213.1026	1
216.0695	2
217.0782	9
217.1138	5
218.0851	9
219.093	10
225.103	3
226.0984	4
227.1079	6
229.0777	3
230.0856	4
231.0567	101
231.0931	57
239.1064	4
240.1126	5
243.0929	2
245.109	438
252.1129	1
257.1083	2
260.1195	2
260.1549	2
266.1295	1
268.1447	63
271.0881	5
271.1245	5
272.0829	2
272.1192	2
273.0914	10
286.1354	22
288.151	270
289.0982	2
294.1237	28
312.1331	6
314.1303	999
332.1407	330

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027605; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 89
56.0496	2
58.0651	1
70.0652	9
135.0479	8
136.0557	15
148.0556	4
150.0718	2
151.0666	2
156.0684	1
156.0802	2
161.0504	2
162.0718	2
163.0672	7
169.0761	5
174.0593	3
174.0714	4
175.0669	5
175.0789	4
176.0502	3
176.0745	16
177.0573	2
178.0539	5
182.0835	2
183.0914	2
184.0637	8
187.0671	4
188.0509	1
188.0753	1
189.0458	33
189.0825	14
190.0544	4
191.0616	32
197.0714	2
197.1075	2
201.0828	3
202.0908	5
203.0617	98
204.0696	107
205.0773	80
212.082	3
212.1185	1
215.0616	11
215.0978	3
216.07	8
216.1061	2
217.0411	5
217.078	23
217.1133	8
218.0489	9
218.0853	9
219.0927	7
225.0545	5
226.0981	5
229.0771	15
230.0496	2
231.0566	999
231.0932	62
235.0635	3
238.0971	6
238.1332	2
239.1056	3
240.1125	5
243.0563	4
243.0925	6
245.1087	255
248.0835	2
249.0671	9
252.1138	3
253.0844	6
257.0729	1
257.1084	4
258.0671	1
258.1399	2
260.12	1
266.0927	7
266.1297	5
268.1452	9
270.1405	1
271.0865	6
272.0831	10
272.1197	11
273.0908	15
274.0982	1
286.1348	9
288.1515	17
294.1237	58
312.1333	12
314.1299	430
332.1407	125

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027606; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 122
56.0494	1
70.0653	5
109.0452	3
115.0545	1
116.0496	7
117.0569	1
128.0491	1
128.0624	1
129.0705	1
130.0651	2
131.0607	2
134.0401	2
134.0607	1
135.048	12
136.0558	14
141.0569	1
142.0648	3
143.0604	1
148.0558	14
149.0513	1
150.0714	2
154.0652	5
155.0607	4
155.0737	2
156.0683	7
156.0811	3
160.0564	1
161.0514	3
162.0351	4
162.0584	1
162.0708	3
163.0431	2
163.0669	7
164.0509	1
167.0609	1
168.0682	1
169.0761	8
171.0552	1
172.0558	4
173.0642	2
174.0586	6
174.0717	10
175.0667	11
175.0789	4
176.0509	5
176.0745	29
177.0456	1
177.0573	2
177.0828	1
178.054	6
179.0616	2
180.0457	1
182.0838	7
183.0687	2
183.0918	3
184.0637	7
185.0707	4
186.0718	1
187.0668	10
188.0501	5
188.0749	3
189.046	54
189.0826	13
190.0536	5
190.0907	1
191.0616	24
195.0916	2
197.0711	3
197.107	1
200.0509	1
201.0578	3
201.0825	9
202.0303	1
202.0653	12
202.0899	5
203.0618	109
204.0696	38
205.0773	50
210.0809	1
210.1033	1
215.026	4
215.0617	9
215.0983	7
216.0323	2
216.0704	4
216.1062	3
217.0407	4
217.0781	12
217.1133	3
218.0484	9
218.086	3
219.0925	2
223.0873	1
224.0461	4
224.0822	2
225.0556	3
225.1013	4
226.0979	2
227.0985	2
229.0396	1
229.0771	16
231.0567	999
235.0639	3
238.0973	4
238.1337	1
240.1124	1
243.0564	4
243.0927	4
245.1087	27
249.0668	10
253.0834	1
257.072	2
260.1196	1
266.0926	4
266.1281	2
272.0835	1
272.1194	2
273.0931	1
274.0973	1
288.1623	3
294.1243	6
332.1403	7

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027607; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 124
56.0495	2
58.0652	1
65.0387	1
70.0653	5
89.0387	4
109.0449	14
110.0403	1
115.0543	6
116.0496	21
117.0572	4
121.0449	2
122.0401	4
124.0558	3
128.0496	9
128.0625	5
129.0568	1
130.0652	7
131.0602	3
132.0243	3
133.0449	4
134.0401	15
134.0597	4
135.0479	31
136.0558	34
137.0641	3
141.0572	4
142.0658	5
143.0602	6
144.0446	2
144.0557	5
146.0401	4
146.0533	1
147.0484	5
147.061	2
148.0558	95
149.0513	4
150.035	2
150.0595	1
151.0434	2
151.0673	3
152.0504	5
154.0653	18
155.0605	38
156.0445	2
156.0683	17
156.0802	3
157.0757	3
158.06	1
160.0562	4
161.0273	11
161.0512	10
162.0352	34
162.0587	6
162.0718	6
163.0429	6
163.0667	19
164.051	7
167.0607	2
167.0734	1
168.0681	4
169.0533	3
169.0763	16
170.0601	2
172.0558	14
173.0501	4
173.0636	10
174.0347	7
174.0587	25
174.0716	23
175.03	7
175.0436	3
175.0668	49
176.0508	11
176.0745	40
177.0459	2
178.0543	6
179.0613	9
180.0454	10
181.0762	5
182.0838	7
183.0555	4
184.0634	7
185.0717	10
186.0352	2
187.0301	6
187.0667	26
188.0146	5
188.0382	59
188.0744	4
189.046	79
189.0825	13
191.0616	24
195.0321	2
195.0916	3
197.0703	3
198.0653	1
199.0661	2
200.0512	4
200.0745	3
201.0824	18
202.0295	3
202.0657	14
202.0909	3
203.0617	209
204.0697	12
205.0773	36
209.0706	3
215.0254	11
215.0616	12
215.0977	9
216.0331	18
216.0701	5
217.0412	6
218.0484	6
224.0464	6
224.0828	1
226.0996	1
229.0402	3
229.0774	15
231.0567	999
238.0977	2
249.0673	12
252.0765	1
257.0718	3

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027608; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
288.1509	7
314.1293	13
332.1403	999

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027609; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
203.062	1
204.069	2
205.0774	2
219.0924	1
231.0564	4
231.093	8
240.1136	1
245.1086	94
268.1445	27
271.0879	1
271.123	1
286.1353	8
288.1509	650
289.0981	1
314.1302	802
332.1406	999

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027610; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 59
70.0652	7
135.0481	2
136.0557	2
151.0663	1
163.067	2
176.0745	1
178.0545	1
189.0458	2
189.0826	2
190.053	1
191.0617	13
192.0692	2
198.066	4
202.0536	2
202.0668	1
203.0616	26
203.0979	2
204.0695	46
205.0773	41
212.0818	4
213.102	2
216.0696	2
217.0773	8
217.0906	2
217.1137	5
218.0485	1
218.0853	8
219.0928	10
225.1022	2
226.0977	3
227.105	8
229.0777	3
230.085	3
231.0567	94
231.0929	57
232.1009	3
235.0642	1
238.0972	1
239.1053	3
240.1134	5
243.0928	2
245.1088	404
257.1085	1
260.1199	1
260.1551	2
266.1294	1
268.1446	54
271.0877	7
271.124	4
272.0839	2
272.1199	2
273.0909	8
286.1351	22
288.1508	255
289.0983	3
294.1237	26
312.1346	5
314.1299	999
332.1408	343

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027611; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 124
56.0495	1
58.0652	1
70.0652	9
116.0496	2
131.0603	1
135.0479	10
136.0558	12
148.0559	2
150.0713	2
151.0669	1
154.0655	1
155.0603	2
156.0684	2
156.0807	1
161.0511	3
161.0634	1
162.0346	1
162.0714	2
163.0425	1
163.0668	8
169.0762	4
172.0553	1
174.059	3
174.0716	1
175.0668	5
175.0793	4
176.0509	4
176.0745	16
177.0579	1
177.0821	1
178.054	5
179.0612	1
182.0842	2
183.0686	1
183.0917	3
184.0634	8
184.0758	2
185.0706	2
186.0718	1
187.0668	4
188.0506	2
188.0744	1
189.046	36
189.0824	16
190.0538	4
190.0904	2
191.0616	34
192.0694	2
195.0323	1
197.0711	4
197.1074	2
198.0661	2
199.0739	2
200.0497	1
201.0584	2
201.0826	3
202.054	4
202.0665	9
202.0902	4
203.0617	98
203.0983	7
204.0695	117
205.0773	81
207.0915	1
210.0796	1
210.1032	1
212.082	5
212.1173	1
215.0617	7
215.0982	5
216.0697	8
216.1055	3
217.041	5
217.0774	22
217.0899	5
217.1138	13
218.049	10
218.0852	11
219.0928	8
222.1028	1
224.0827	1
225.0537	3
225.0656	2
225.1024	10
226.0976	6
229.0406	1
229.0773	17
230.049	2
230.0851	6
231.0567	999
231.0924	69
232.0995	2
235.064	5
238.0976	6
238.1345	2
239.1055	2
240.1129	3
243.0566	7
243.0928	7
245.1086	269
248.0833	1
249.0671	11
252.113	2
253.0849	5
257.0725	1
257.1087	5
258.0679	1
258.1407	2
260.1191	2
266.0923	5
266.1291	5
268.1449	11
270.1399	1
271.0876	6
272.0831	12
272.1195	10
273.0909	16
286.1351	11
288.1513	17
289.0994	1
294.1236	55
312.1344	14
314.1302	439
332.1408	133

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027612; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 135
56.0496	1
70.0652	5
109.0449	3
115.0543	1
116.0497	5
117.0574	1
122.0404	1
128.0622	1
129.07	1
130.0653	2
131.0606	2
133.0453	1
134.0402	2
135.0481	12
136.0559	14
137.0634	1
141.0576	1
142.0653	2
144.0555	1
146.0402	1
147.0481	1
147.0608	1
148.0559	12
149.0511	1
150.0714	1
151.067	1
154.0652	5
155.0606	4
155.0732	2
156.0684	6
156.081	2
157.0764	1
160.0558	1
161.0514	2
161.0638	2
162.0351	5
162.059	2
162.0715	4
163.043	2
163.0668	5
164.0507	1
169.0762	7
172.0561	3
173.0637	2
174.0589	6
174.0715	9
175.0668	11
175.0793	5
176.0509	6
176.0746	25
177.0587	1
177.0825	1
178.0539	5
179.0619	1
180.0452	1
181.0764	1
182.084	4
183.0679	1
183.0919	2
184.0634	6
184.0759	2
185.071	4
186.0714	1
187.0668	10
188.0381	2
188.051	4
188.0746	3
189.0461	51
189.0825	12
190.0539	5
190.0664	1
190.0903	1
191.0617	22
193.0762	1
195.0918	1
197.0711	2
198.0663	2
200.0751	1
201.059	3
201.0825	9
202.03	1
202.0538	4
202.0665	10
202.0903	5
203.0618	98
204.0696	31
205.0774	45
209.0714	1
212.0816	2
215.0253	3
215.0618	9
215.0981	6
216.0331	2
216.0695	5
216.1057	3
217.0411	5
217.0775	10
217.0897	1
217.1137	3
218.0489	8
218.0852	1
219.0928	2
220.065	1
223.0865	1
224.046	2
224.0822	1
225.0537	3
225.0656	2
225.1023	2
226.0973	2
227.0984	2
229.0774	16
230.049	2
230.0844	1
231.0566	999
235.0641	3
238.0975	3
243.0567	2
243.0933	5
245.1087	26
249.0674	11
252.0768	1
252.1136	1
253.0856	1
257.1097	1
266.0929	3
271.0865	1
272.083	1
272.1198	2
274.0992	1
286.1353	2
294.1236	5
312.1345	1
314.13	22
332.1403	7

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027613; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 153
56.0495	1
65.0387	1
70.0653	4
89.0388	2
109.0449	13
110.0403	1
115.0543	4
116.0495	20
117.0574	3
121.0448	1
122.0401	4
124.0556	2
128.0496	10
128.0622	5
129.0571	2
129.07	2
130.0652	7
131.0605	6
132.0244	2
133.0449	5
134.0401	17
134.06	4
135.048	34
136.0558	31
137.0635	4
141.0574	3
142.0652	5
143.0604	5
144.0445	1
144.0559	3
146.0401	4
146.0527	3
147.048	4
147.0607	2
148.0558	109
149.0511	3
149.0638	2
150.0351	2
150.0587	3
150.071	1
151.0431	2
151.0667	5
152.0505	6
154.0653	13
155.0605	35
155.0727	4
156.0448	1
156.0683	17
156.081	4
157.076	3
158.0597	1
159.048	2
160.0559	5
161.0271	11
161.051	8
161.0635	5
162.0351	33
162.0589	5
162.0716	4
163.0429	5
163.0667	16
164.0508	7
167.0605	4
167.0727	1
168.0684	5
168.0809	1
169.0531	2
169.0761	14
170.0606	1
171.0557	1
172.0558	13
173.051	6
173.0637	9
174.0353	8
174.0589	25
174.0715	25
175.0302	6
175.043	2
175.0667	47
175.0792	3
176.0509	12
176.0745	40
177.0456	1
177.0588	3
177.0824	1
178.0539	8
178.066	2
179.0615	7
180.0455	6
181.0762	5
182.0605	2
182.0838	6
183.0553	3
183.0678	2
183.0919	1
184.0631	7
184.0748	1
185.071	8
186.0347	2
186.0585	2
186.0718	3
187.0302	7
187.0433	3
187.0668	29
188.0143	3
188.0382	58
188.0504	7
188.075	3
189.046	69
189.0825	12
190.0536	6
191.0616	23
193.0756	2
195.0327	3
195.0915	2
196.1002	1
197.0707	2
200.0509	3
200.0744	4
201.0586	7
201.0824	17
202.0301	4
202.0539	4
202.0664	11
202.0898	4
203.0617	205
204.0694	9
205.0773	36
209.0712	3
209.094	1
215.0253	14
215.0616	17
215.0982	10
216.033	18
216.0694	4
217.0409	9
217.0771	6
218.0489	6
220.0643	1
223.0863	2
224.0457	5
226.0979	1
227.0972	1
229.0396	1
229.0772	17
231.0567	999
235.0647	2
243.0563	1
243.0932	4
245.1087	3
249.0672	11
257.0716	2
288.1628	1

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H18F1N3O3
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA027614; CAS 85721-33-1; KEGG C05349; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
227.1047	1
231.0931	3
240.1136	2
245.1088	38
268.1449	38
286.1359	6
288.1509	765
314.1301	999
332.1409	68

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027701; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
85.0506	1
86.035	35
128.0567	999

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027702; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
86.0352	1
170.1037	999

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027703; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
86.0351	3
128.0568	89
170.1037	999

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027704; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
69.0084	4
85.0509	3
86.035	77
128.0568	862
170.1037	999

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027705; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
68.0246	1
69.0083	12
85.0509	19
86.035	295
110.0462	2
128.0567	999
170.1036	239

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027706; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
60.0558	3
68.0243	12
69.0084	38
85.051	72
86.035	801
110.0461	10
111.0299	4
128.0568	999
170.1037	55

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027707; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
60.0556	5
68.0243	23
69.0084	79
85.0509	83
86.0349	999
110.0461	14
111.03	4
128.0567	462

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027708; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
128.0566	4
170.1036	999

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027709; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
86.035	2
128.0568	89
170.1037	999

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027710; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
69.0084	3
85.051	3
86.035	73
128.0567	840
170.1037	999

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027711; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
68.0243	2
69.0084	13
85.051	20
86.035	289
110.0464	1
111.0304	1
128.0568	999
170.1038	251

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027712; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
60.0556	3
68.0244	12
69.0084	41
85.0509	78
86.0349	918
110.0462	11
111.0302	2
128.0567	999
170.1036	59

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027713; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
60.0557	7
68.0244	24
69.0084	72
85.0509	87
86.0349	999
110.0462	12
111.0302	4
128.0567	454
170.1032	7

NAME: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 170.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(nc1NC(C)C)O)c(n1)N
INCHI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
INCHIKEY: InChIKey=GCKLGRUZDXSATG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H11N5O
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank EA027714; CAS 19988-24-0; PUBCHEM CID; INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N; CHEMSPIDER 96906;
Comment: PrecursorMz=170.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
85.0509	1
86.0349	31
128.0567	999

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027901; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
69.0085	2
86.035	41
97.04	1
113.0823	4
114.0663	75
128.082	49
156.0881	999
170.1037	1
198.1341	16

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027902; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
198.1349	999

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027903; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
86.0345	1
114.0662	3
128.082	2
156.0882	56
198.135	999

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027904; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
69.0084	8
71.0606	2
86.035	58
96.0559	1
97.0396	8
113.0823	4
114.0663	87
128.0564	4
128.082	30
156.0882	742
198.1352	999

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027905; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
68.0245	3
69.0084	88
71.0605	16
85.0509	6
86.035	264
96.0556	5
97.0397	58
113.0823	18
114.0663	328
128.0567	28
128.082	43
138.0777	4
139.0615	4
156.0881	999
198.1353	291

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027906; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
68.0244	20
69.0084	541
71.0604	65
85.051	23
86.035	811
96.0557	21
97.0397	275
111.0302	3
113.0822	48
114.0663	910
128.0567	89
128.082	45
138.0775	17
139.0614	10
156.0882	999
198.1353	63

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027907; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
68.0244	44
69.0084	999
71.0604	80
85.051	50
86.035	906
96.0558	25
97.0397	317
111.0306	6
113.0823	40
114.0663	785
128.0567	85
128.0823	12
138.0774	8
139.0614	10
156.0881	287

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027908; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
156.0882	1
198.135	999

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027909; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
86.0352	1
114.0663	2
128.082	1
156.0882	56
198.1351	999

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027910; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
69.0084	8
71.0605	3
86.035	56
97.0398	5
113.0823	3
114.0663	83
128.0567	4
128.082	29
156.0881	698
170.1037	1
198.1351	999

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027911; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
68.0244	2
69.0084	93
71.0604	14
85.0509	4
86.035	254
96.0557	4
97.0397	58
113.0823	16
114.0663	317
128.0567	27
128.0819	41
138.0776	4
139.0614	3
156.088	999
198.1351	273

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027912; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
68.0244	17
69.0084	565
71.0605	61
85.0509	33
86.035	841
96.0557	23
97.0397	285
110.0464	2
111.0305	2
113.0823	51
114.0663	973
128.0568	103
128.0819	41
138.0775	16
139.0615	11
156.0881	999
198.1349	61

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027913; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
68.0244	45
69.0084	999
71.0604	83
85.051	47
86.035	895
96.0557	27
97.0397	297
110.046	6
111.0303	4
113.0823	38
114.0663	806
128.0568	82
128.082	14
138.0774	7
139.0614	5
156.0881	303

NAME: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
INCHIKEY: InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H15N5O
RETENTIONTIME: 4.4
IONMODE: Positive
Links: MassBank EA027914; CAS 2163-68-0; CHEBI 18316; KEGG C06552; PUBCHEM CID; INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N; CHEMSPIDER 15693;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
86.035	43
97.0397	1
113.0823	4
114.0663	75
128.082	49
141.0771	1
156.0881	999
170.1038	1
198.1349	4

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028001; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
70.9952	172
78.0106	107
94.9716	102
95.9906	118
104.9561	491
106.0052	249
106.9717	779
114.0005	109
115.0087	670
116.9975	158
118.9355	136
120.9511	999
132.951	661
149.977	911

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028002; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
149.9775	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028003; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
149.9777	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028004; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
58.0287	1
70.9951	1
78.0107	1
78.9403	1
86.006	1
94.9719	1
95.9904	3
102.9947	1
104.9562	2
106.0055	1
106.9718	3
115.0088	11
116.9977	1
118.9355	4
120.9513	3
132.9511	2
134.954	3
149.9777	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028005; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
58.0288	4
58.995	4
59.9903	2
62.9997	1
67.0179	1
70.9951	9
72.984	1
74.006	1
78.0106	5
78.9405	3
83.9665	1
84.9743	2
86.006	6
87.0138	3
92.9562	3
94.9718	7
95.9904	21
102.9405	3
102.9946	6
104.9561	13
106.0054	5
106.9718	10
114.0009	2
115.0088	52
115.9898	1
116.9977	3
118.9355	29
120.9511	13
121.9826	2
131.9675	1
132.951	6
134.9541	28
147.9621	1
149.9776	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028006; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 59
58.0288	17
58.9951	10
59.9904	5
60.003	1
60.9841	1
62.006	3
62.9997	2
63.9949	2
66.0106	1
67.0179	9
68.9795	2
69.9746	1
69.9872	1
70.9951	27
72.003	2
72.9841	5
74.006	8
74.9998	4
75.9946	1
78.0106	16
78.9405	11
79.9484	1
80.9562	1
82.0287	1
82.9825	2
83.9665	8
84.9743	8
86.006	18
86.9633	9
86.9901	1
87.0139	10
87.9949	5
88.9788	2
90.001	3
90.9404	3
92.9561	16
94.9718	17
95.9904	67
102.9405	9
102.9946	28
104.9561	34
106.0054	13
106.9592	9
106.9718	18
114.0009	5
115.0087	135
115.9899	1
116.9977	9
117.9515	2
118.9354	91
119.9673	1
120.9511	29
121.9828	4
122.9663	1
131.9672	3
132.9511	10
134.9541	133
147.9621	3
149.9776	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028007; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 61
57.9873	5
58.0288	58
58.995	22
59.9903	12
60.0027	5
60.984	3
61.9793	2
62.006	9
62.9998	7
63.9949	5
66.0107	4
67.0179	46
68.9796	6
69.9748	5
69.9873	4
70.0289	2
70.9952	62
71.9904	3
72.003	11
72.9841	14
74.006	29
74.9997	17
75.9951	3
78.0106	34
78.9404	28
79.9482	8
80.9562	6
82.9825	17
83.9665	36
84.9743	21
86.006	35
86.9634	103
87.0138	28
87.995	19
88.979	3
90.0008	6
90.9406	13
92.9561	39
94.9719	30
95.9904	165
102.0011	2
102.9406	22
102.9946	76
104.9562	64
106.0055	21
106.9592	48
106.9718	27
114.0009	12
115.0088	257
115.9901	3
116.9978	17
117.9514	9
118.9355	212
119.9668	6
120.951	59
121.9828	4
131.967	8
132.9507	17
134.9541	425
147.962	10
149.9776	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028008; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
134.9537	1
149.9775	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028009; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
149.9777	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028010; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
70.9951	1
86.0059	1
94.9718	2
95.9903	3
102.9946	1
104.9561	2
106.0054	1
106.9718	2
115.0088	9
116.9977	1
118.9354	4
120.9511	3
132.9511	2
134.9541	2
149.9777	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028011; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
58.0288	4
58.995	3
59.9903	1
66.0106	1
67.0179	1
70.9951	7
72.984	1
74.0061	1
78.0106	5
78.9405	3
83.9664	1
84.9744	1
86.006	5
87.0138	2
92.9561	4
94.9718	6
95.9903	20
102.9406	2
102.9946	6
104.9561	11
106.0056	4
106.9718	9
114.001	2
115.0088	47
116.9978	3
118.9354	26
120.9511	10
121.9828	2
131.9671	1
132.951	5
134.9542	24
147.9622	1
149.9777	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028012; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 58
58.0288	17
58.995	8
59.9903	5
60.0029	1
60.984	1
62.0059	3
62.9996	2
63.9949	2
66.0106	1
67.0179	8
68.9794	1
70.9951	24
72.0029	3
72.984	3
74.0059	8
74.9997	3
75.9948	1
78.0105	14
78.9404	9
79.9483	1
80.9561	1
82.0289	1
82.9824	2
83.9664	5
84.9743	7
86.006	15
86.9633	8
86.99	1
87.0138	9
87.9948	3
88.979	1
90.0009	2
90.9404	2
92.9561	12
94.9718	16
95.9903	66
102.0008	1
102.9404	7
102.9946	24
104.9561	31
106.0055	9
106.9592	8
106.9717	15
114.001	4
115.0087	134
115.9899	2
116.9977	8
117.9514	2
118.9354	88
119.9669	1
120.9511	27
121.9827	3
122.967	1
131.9671	2
132.9511	10
134.9541	131
147.9621	3
149.9776	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028013; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 64
57.9872	4
58.0288	55
58.995	17
59.9903	10
60.0029	6
60.984	3
61.9793	2
62.0059	9
62.9997	5
63.9949	4
66.0105	3
67.0179	44
68.9795	5
69.9747	4
69.9872	4
70.0289	1
70.9951	56
71.9903	3
72.0029	9
72.984	13
74.006	25
74.9997	17
75.9948	1
78.0106	31
78.9404	24
79.9483	10
80.9561	6
82.0289	1
82.9825	19
83.9665	34
84.9744	21
86.006	35
86.9633	87
86.99	6
87.0138	24
87.9949	15
88.9789	4
90.0008	6
90.9405	9
92.9561	38
94.9718	26
95.9904	160
102.0008	2
102.9405	22
102.9946	71
104.9561	61
106.0056	19
106.9592	46
106.9717	27
114.001	11
115.0087	265
115.9899	3
116.9977	17
117.9515	8
118.9354	213
119.967	3
120.9511	53
121.9828	3
122.967	1
131.9672	6
132.9511	15
134.9541	429
147.9621	6
149.9776	999

NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 149.9775
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(n(sc(c1)Cl)C)=O
INCHI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
INCHIKEY: InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H4ClNOS
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA028014; CAS 26172-55-4; PUBCHEM CID; INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N; CHEMSPIDER 30800;
Comment: PrecursorMz=149.9775, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
70.9951	135
78.0104	125
86.006	188
104.9561	463
106.0054	210
106.9717	915
115.0086	596
116.9976	189
118.9352	223
120.951	999
121.9824	105
132.9508	916

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028301; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
143.0258	2
158.0497	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028302; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
214.1124	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028303; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
158.0496	566
214.1121	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028304; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
57.0699	2
85.0508	5
110.0462	1
116.0276	3
158.0497	999
214.1121	201

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028305; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
57.0698	2
68.0244	27
74.0058	9
85.0509	60
91.0325	9
110.0462	24
116.0277	37
128.0563	3
143.0261	3
158.0498	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028306; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
57.0698	8
68.0244	179
74.0059	63
85.0509	243
91.0325	37
110.0462	119
112.0613	3
116.0277	160
128.0566	8
143.026	6
158.0495	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028307; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
57.0701	38
68.0243	999
74.0059	372
85.0509	683
91.0324	97
110.0461	307
116.0276	491
158.0497	988

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028308; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
158.0496	46
214.1121	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028309; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
158.0495	545
214.1121	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028310; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
68.0244	2
85.051	6
110.0462	2
116.0278	4
158.0496	999
214.1121	186

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028311; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
57.07	2
68.0243	25
74.006	7
85.0509	59
91.0325	9
110.0462	24
116.0277	41
128.0566	4
143.0262	3
158.0497	999
214.1112	11

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028312; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
57.0699	8
68.0244	166
74.0059	55
85.051	221
91.0325	33
110.0462	101
112.0618	4
116.0277	139
128.0566	8
143.026	6
158.0497	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028313; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
57.0699	19
68.0244	834
74.006	343
85.051	602
91.0325	89
110.0462	302
112.0619	4
116.0278	470
128.0568	15
143.026	18
158.0496	999

NAME: Irgarol-descyclopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
INCHI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H15N5S
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA028314; CHEBI 51079; PUBCHEM CID; INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N; CHEMSPIDER 13907085;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
143.0257	1
158.0497	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028401; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
174.0543	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028402; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
230.1169	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028403; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
79.006	2
174.0543	981
230.1167	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028404; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
57.0698	2
68.0244	8
79.0058	14
96.0557	11
104.0011	6
132.0324	18
138.0777	4
146.023	22
174.0544	999
230.1171	88

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028405; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
57.0698	4
61.9789	4
68.0243	78
71.0604	18
79.0058	90
90.0107	3
96.0556	92
104.001	74
110.046	8
132.0324	134
138.0775	35
146.0228	125
174.0542	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028406; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
57.0698	17
61.9792	31
68.0243	521
71.0604	141
79.0058	380
90.0105	14
96.0557	432
104.0011	537
110.0461	38
128.0563	5
132.0324	422
138.0775	129
146.0229	393
174.0541	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028407; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
57.0699	29
61.9792	88
68.0244	999
71.0604	228
79.0058	486
90.0106	17
96.0556	429
104.0011	983
110.0462	66
132.0324	328
138.0775	105
146.0228	291
174.0544	295

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028408; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
174.0542	69
230.1168	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028409; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
132.0319	1
146.023	1
174.0543	943
230.1168	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028410; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
57.0698	1
68.0243	7
71.0604	1
79.0058	13
96.0556	10
104.0011	6
132.0323	18
138.0775	4
146.0229	21
174.0542	999
230.1167	81

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028411; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
57.0699	4
61.9791	2
68.0244	75
71.0604	20
79.0058	94
90.0105	3
96.0557	92
104.0011	76
110.0461	6
132.0324	129
138.0774	35
146.0229	123
174.0543	999
230.1165	4

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028412; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
57.0699	19
61.9792	24
68.0244	492
71.0604	142
79.0058	359
90.0106	12
96.0557	383
104.0011	534
110.0462	45
128.0566	6
132.0324	419
138.0775	124
146.0229	373
172.0387	4
174.0542	999

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028413; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
57.0698	28
61.9792	45
68.0243	917
71.0604	210
79.0058	469
90.0106	15
96.0556	427
104.001	999
110.0461	65
128.0568	4
132.0323	313
138.0774	83
146.0228	281
172.0385	4
174.054	257

NAME: Terbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H16ClN5
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA028414; CAS 5915-41-3; CHEBI 30263; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
174.0543	999

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028501; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
77.0383	2
94.0652	15
136.1122	20
137.0711	999
162.0914	13
179.1178	119

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028502; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
94.0651	4
136.1122	2
137.0709	113
179.1182	999

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028503; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
94.0652	56
120.0444	5
134.0964	5
136.1121	19
137.0711	760
162.0914	12
179.1181	999

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028504; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
77.0386	3
92.0495	7
94.0651	211
120.0443	29
134.0965	29
136.112	47
137.071	999
162.0912	23
179.1178	242

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028505; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
77.0386	16
91.0544	10
92.0495	66
94.0652	986
107.0857	10
117.0704	6
119.0856	5
120.0444	126
134.0965	99
136.1121	102
137.071	999
147.0921	23
162.0911	19
179.1181	48

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028506; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
65.0384	5
77.0386	48
91.0542	40
92.0495	79
94.0652	999
107.0855	11
117.07	10
119.0733	7
120.0445	87
134.0964	56
136.1123	45
137.071	222
147.0918	15
179.1185	11

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028507; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
53.0385	11
65.0386	8
77.0386	130
91.0542	65
92.0495	81
93.0574	13
94.0652	999
95.049	19
105.0447	41
107.0855	16
117.07	11
119.0729	14
120.0444	52
134.0964	28
136.1122	18
137.071	42
147.0914	6

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028508; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
94.0653	6
136.1124	1
137.071	121
162.0915	1
179.118	999

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028509; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
77.0384	2
94.0651	48
120.0444	4
134.0965	6
136.1122	17
137.0711	726
162.0915	12
179.1181	999

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028510; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
77.0386	3
91.0541	1
92.0495	8
94.0652	213
107.0858	1
120.0445	31
134.0965	28
136.1122	45
137.0711	999
147.0915	6
162.0914	26
179.1182	254

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028511; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
77.0386	17
91.0543	15
92.0495	52
94.0652	924
107.0856	8
117.0703	3
120.0445	125
134.0965	101
136.1121	104
137.0711	999
147.0918	29
162.0915	20
179.1181	59

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028512; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
53.0384	3
77.0386	40
91.0543	37
92.0495	81
93.0576	3
93.0698	5
94.0652	999
95.0492	4
103.0541	2
105.0448	9
107.0855	9
117.07	9
119.073	6
119.0858	3
120.0444	93
134.0965	59
136.1121	48
137.071	214
147.0917	15
162.0917	3

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028513; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
53.0386	11
65.0386	4
77.0386	137
91.0543	66
92.0495	85
93.0574	18
93.0698	3
94.0652	999
95.0491	16
103.0542	2
105.0447	45
107.0856	16
117.07	8
119.073	14
120.0444	47
134.0964	26
136.1121	18
137.071	43
147.0917	9

NAME: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 179.1179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
INCHI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
INCHIKEY: InChIKey=ABBKOIZWGCVCKE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N2O
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA028514; CAS 56046-17-4; PUBCHEM CID; INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N; CHEMSPIDER 161537;
Comment: PrecursorMz=179.1179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
94.0652	14
136.1122	18
137.0711	999
162.0914	11
179.118	48

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028601; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
72.0444	999
120.0445	13
134.0968	9
162.0913	55
165.1023	907
207.1495	256

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028602; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
72.0442	26
165.1017	6
207.1491	999

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028603; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
72.0443	202
120.0443	1
162.0906	2
165.1021	103
207.1491	999

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028604; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
56.0132	4
72.0444	999
120.044	4
134.0964	40
162.0915	29
165.1022	362
207.1487	487

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028605; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
72.0444	999
91.0541	4
92.0494	5
107.0854	8
117.0698	4
119.0724	3
120.0443	12
134.0963	109
147.0918	9
162.0914	16
165.1021	111

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028606; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
72.0444	999
77.0386	3
91.0543	26
92.0494	10
93.0698	5
94.0654	3
107.0854	19
117.0697	10
119.0725	10
120.0445	12
134.0964	99
147.0918	11
165.1015	8

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028607; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
56.0129	3
72.0444	999
77.0385	7
91.0542	51
92.0494	8
93.0696	3
103.0539	3
105.0696	5
107.0854	28
117.0694	13
118.0653	4
119.073	23
120.0443	6
134.0964	55
147.0917	5

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028608; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
72.0443	27
165.102	6
207.1491	999

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028609; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
72.0443	198
162.0911	2
165.1021	100
207.1491	999

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028610; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
56.0131	3
72.0444	999
107.0857	2
120.0443	6
134.0964	45
162.0913	27
165.1022	371
207.1492	551

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028611; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
72.0444	999
91.0543	4
92.0495	5
93.07	2
107.0854	9
117.0697	4
119.073	3
120.0443	10
134.0963	97
147.0917	12
162.0913	17
165.1022	105
207.1492	43

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028612; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
56.013	2
72.0444	999
77.0386	4
91.0541	28
92.0494	6
93.0699	5
94.0647	1
106.0654	3
107.0855	18
117.0697	11
119.0729	13
120.0443	10
134.0963	108
147.0916	12
162.0911	2
165.102	11

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028613; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
56.013	3
72.0444	999
77.0385	5
91.0542	49
92.0494	9
93.0699	2
103.0542	2
105.0698	3
106.065	4
107.0855	24
117.0698	11
118.065	5
119.0729	23
120.0443	8
134.0963	56
147.0916	5
162.0916	1

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H18N2O1
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA028614; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
72.0444	999
120.0443	8
134.0963	6
162.0912	48
165.1022	916
207.149	350

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028701; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
68.0242	10
79.0058	137
96.0556	93
104.001	16
110.0458	8
132.0323	220
138.0775	76
146.0228	274
174.0542	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028702; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
174.054	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028703; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
68.0241	3
79.0058	8
96.0556	3
104.0005	2
132.0323	10
146.0226	5
174.0541	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028704; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
61.979	2
68.0243	44
71.0603	9
79.0057	65
96.0555	61
104.0009	40
110.0461	3
132.0322	112
138.0772	18
146.0227	56
174.0541	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028705; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
61.9792	16
68.0243	290
71.0604	62
79.0058	240
90.0103	12
96.0556	276
104.001	298
110.0463	16
132.0323	403
138.0774	76
146.0228	181
174.0543	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028706; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
61.9791	60
68.0243	874
71.0603	214
79.0057	457
90.0104	19
96.0556	490
104.001	999
110.0461	53
132.0322	518
138.0773	86
146.0226	264
174.0537	456

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028707; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
61.9792	119
68.0244	999
71.0604	193
79.0058	351
90.0105	9
96.0556	280
104.0011	993
110.0462	40
132.0323	208
138.0773	34
146.0228	121
174.0547	57

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028708; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
174.0541	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028709; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
68.0243	4
79.0058	7
96.0556	4
104.0012	2
132.0323	9
138.0772	2
146.0231	6
174.0541	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028710; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
61.979	2
68.0243	50
71.0603	10
79.0058	61
90.0104	2
96.0556	62
104.001	45
110.0462	2
132.0323	106
138.0774	19
146.0228	58
174.0541	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028711; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
61.9792	16
68.0244	303
71.0604	79
79.0058	252
90.0105	12
96.0556	284
104.001	324
110.0461	16
132.0323	425
138.0774	68
146.0228	192
174.0542	999

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028712; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
61.9791	66
68.0243	951
71.0604	217
79.0058	473
90.0105	16
96.0556	495
104.001	999
110.046	50
132.0323	539
138.0773	87
146.0227	263
174.054	495

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028713; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
61.9792	108
68.0243	940
71.0604	182
79.0058	321
90.0104	11
96.0556	243
104.001	999
110.046	30
132.0322	193
138.0774	37
146.0227	89
174.0538	63

NAME: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NCC
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H8ClN5
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA028714; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
68.0243	16
71.0604	4
79.0058	158
90.0104	1
96.0556	105
104.0009	15
110.0461	8
132.0323	271
138.0774	88
146.0228	315
174.0541	999

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028801; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
68.0242	3
79.0056	2
96.0556	19
104.001	14
132.0322	5
138.0774	2
138.1026	24
146.0227	8
146.0479	11
174.0543	999
180.1245	3
188.0697	7

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028802; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
216.1012	999

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028803; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
96.0556	3
104.001	3
132.0325	2
174.0546	177
216.1012	999

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028804; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
68.0243	28
71.0603	5
79.0058	30
96.0557	59
104.001	68
132.0324	54
138.0779	10
138.1029	8
146.0228	39
146.0481	7
174.0544	999
216.1014	890

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028805; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
61.9793	8
68.0243	177
71.0604	34
79.0058	137
96.0557	191
104.0011	223
110.046	13
132.0325	208
138.0774	57
146.0229	165
146.048	8
174.0541	999
188.0696	7
216.1017	181

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028806; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
61.979	47
68.0244	801
71.0604	208
79.0058	510
90.0108	22
96.0557	651
104.0011	999
110.0459	45
132.0324	507
138.0776	164
146.0229	432
174.0537	906

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028807; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
61.9791	66
68.0243	929
71.0604	204
79.0058	388
96.0556	374
104.001	999
110.0464	70
132.0324	232
138.077	70
146.0229	215

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028808; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
216.1012	999

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028809; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
96.0554	3
104.001	2
174.0541	151
216.1012	999

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028810; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
61.9792	1
68.0244	35
71.0604	4
79.0058	33
96.0557	62
104.0011	63
110.0461	1
132.0324	50
138.0775	15
138.1028	8
146.0229	35
146.048	7
174.0544	999
180.1245	4
188.0697	6
216.1012	863

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028811; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
61.9793	5
68.0243	152
71.0604	30
79.0058	116
90.0104	6
96.0556	174
104.001	188
110.0462	10
132.0323	186
138.0774	49
146.0228	157
174.0542	999
188.0706	4
216.1006	145

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028812; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
61.9792	50
68.0243	791
71.0604	164
79.0058	476
90.0105	11
96.0557	570
104.0011	962
110.0462	61
132.0324	485
138.0774	147
146.0229	471
172.0386	6
174.0542	999
180.1244	5

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028813; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
61.9792	70
68.0243	937
71.0604	183
79.0058	396
90.0105	12
96.0557	369
104.0011	999
110.0461	55
132.0323	243
138.0774	67
146.0228	230
172.0385	2
174.0541	194
216.1016	8

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H14Cl1N5
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028814; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
68.0243	2
79.0058	2
96.0556	19
104.001	12
132.0323	6
138.0776	2
138.1026	23
146.0228	9
146.048	10
174.0542	999
180.1243	2
188.0697	5
216.1009	4

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028901; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
127.0183	30
159.9714	2
161.9872	999
187.9664	103

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028902; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
160.9788	1
187.9672	1
204.9929	999

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028903; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
127.0185	48
159.9717	14
161.9873	344
187.9666	44
195.9919	1
204.9932	999

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028904; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
126.0104	2
127.0184	741
159.9717	157
161.9872	999
187.9665	124
195.9912	2
204.9933	379

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028905; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
125.0027	1
126.0105	4
127.0184	999
132.9606	5
159.9716	170
161.9873	324
172.9667	4
187.9666	27
204.9933	17

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028906; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
84.984	1
90.034	1
98.9995	1
123.9952	2
125.0028	7
126.0107	4
127.0185	999
132.9608	19
159.9717	113
161.9872	70
172.9669	14
187.9667	3

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028907; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0386	1
84.9837	1
86.9631	1
90.0339	2
91.0419	2
92.0496	9
98.9996	3
100.0075	10
108.984	7
123.9953	4
125.0028	19
126.0101	3
127.0184	999
132.9607	45
144.9605	2
159.9716	57
160.9794	1
161.9871	11
172.9669	17

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028908; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
161.9873	15
187.9659	1
204.993	999

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028909; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
127.0184	40
159.9717	13
161.9873	327
187.9666	41
204.9931	999

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028910; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
127.0184	713
159.9716	157
161.9873	999
187.9666	120
204.9931	342

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028911; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
126.0106	3
127.0185	999
132.9607	5
159.9716	173
161.9873	307
172.9668	4
187.9666	24
204.9931	17

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028912; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
90.034	1
98.9996	1
123.9951	2
125.0028	7
126.0107	3
127.0184	999
132.9607	19
159.9716	113
161.9873	65
172.9669	11
187.9668	2

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028913; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0386	1
84.9839	1
86.9632	1
90.0339	2
91.0417	2
92.0496	7
98.9998	3
100.0075	9
108.984	6
123.995	3
125.0028	16
126.0106	2
127.0185	999
132.9608	43
144.9608	1
152.9979	1
159.9717	54
161.9873	12
172.9669	15

NAME: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA028914; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
127.0185	29
159.9716	2
161.9873	999
187.9666	104
204.9931	2

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029001; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
111.0441	127
139.0391	999
157.0494	37
190.9926	34
249.0312	17
252.9971	7
293.0477	236
329.0239	5

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029002; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
111.0443	4
139.0389	54
157.0492	8
329.0242	999

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029003; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
68.997	26
98.9842	7
111.0441	143
139.0391	999
157.0495	221
190.9926	28
293.0477	103
329.0242	378

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029004; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
55.0177	6
68.9971	172
111.0441	633
139.039	999
157.0494	243
190.993	31
214.0618	17
240.9723	10
246.0519	11
249.0307	15
293.0473	106
329.024	10

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029005; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
55.0179	13
68.9971	687
78.9852	9
97.0284	28
111.0441	999
139.039	467
157.0496	103
178.9896	11
202.0628	18
214.0625	68
240.9722	60
246.052	35
249.0311	19
293.0486	31

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029006; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
55.0178	21
68.9971	999
78.9848	12
97.0284	28
98.9848	8
111.044	560
139.0389	118
157.0492	29
177.9814	14
178.989	50
202.0626	17
214.0625	88
240.9719	35
246.052	44

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029007; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
55.0177	15
68.9971	999
97.0282	20
98.9839	12
111.044	213
121.0279	6
139.039	19
149.9868	26
177.9821	15
178.9896	52
202.0615	7
214.0624	42
246.0534	21

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029008; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
111.0441	3
139.0389	49
157.0493	8
293.0478	5
329.0243	999

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029009; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
68.997	27
98.9842	6
111.044	148
139.039	999
157.0495	199
171.0645	4
190.9928	36
249.0317	10
293.0475	108
329.0242	391

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029010; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
55.0177	7
68.997	142
97.0285	7
98.9841	17
111.044	572
139.0389	999
157.0494	229
171.0652	5
190.9926	20
202.0633	4
214.0623	21
230.0565	6
240.9717	12
246.0515	7
249.0302	13
283.019	14
293.0474	95
329.0241	6

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029011; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
55.0177	16
68.9971	654
97.0283	26
98.9842	20
111.044	999
139.0389	470
157.0494	112
202.0624	16
214.0622	83
230.0574	8
240.9721	47
246.0523	34
249.031	9
283.019	10
293.0475	34

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029012; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
55.0177	22
68.9971	999
78.9848	6
97.0284	30
98.9839	16
111.044	520
139.0389	97
157.0494	26
177.9809	18
178.9893	45
202.0623	16
214.062	78
240.9721	26
246.052	38
249.0311	8

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029013; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
55.0178	16
68.9971	999
97.0284	15
98.9842	20
111.044	174
121.0284	13
139.039	18
149.9867	40
177.9816	7
178.9894	34
202.0624	9
214.0622	33
246.0519	11

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H13Cl1O5S1
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA029014; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
111.044	113
139.0389	999
157.0494	31
190.9927	24
249.0308	12
252.9971	11
293.0473	236

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029201; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
72.0444	999

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029202; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
72.0443	44
233.0245	999

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029203; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
72.0444	436
159.972	3
187.9659	7
233.0245	999

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029204; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
56.0133	2
72.0444	999
159.9714	44
187.9665	39
233.0238	168

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029205; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
72.0444	999
152.9976	3
159.9715	114
187.9665	25

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029206; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
56.0133	3
72.0444	999
125.0025	5
132.9608	16
152.9974	6
159.9714	142
187.9669	5

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029207; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
56.0131	7
72.0444	999
108.9835	2
125.0028	20
132.9606	54
152.9977	7
159.9714	94
172.9668	15

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029208; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
72.0443	46
233.0244	999

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029209; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
56.0132	1
72.0444	439
187.9664	7
233.0244	999

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029210; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
56.013	3
72.0444	999
159.9715	36
187.9665	38
233.0241	176

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029211; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
72.0444	999
152.9976	6
159.9715	103
187.9664	22

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029212; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
56.013	2
72.0444	999
123.9948	4
125.003	5
132.9606	18
152.9975	6
159.9715	133
172.9667	8
173.0137	1
187.9662	7

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029213; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
56.013	4
72.0444	999
108.9839	4
123.9948	8
125.0026	21
132.9606	48
152.9974	6
159.9715	83
172.9668	16
173.0127	1

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10Cl2N2O1
RETENTIONTIME: 8.9
IONMODE: Positive
Links: MassBank EA029214; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
72.0444	999
187.9661	6

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029301; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
153.1026	553
169.0797	999
181.1338	5
197.1111	3
249.0454	6
277.0773	50

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029302; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
169.0795	16
305.1087	999

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029303; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
96.9507	35
114.9613	22
124.9824	14
153.1023	537
169.0795	959
181.1335	35
197.1087	5
206.0938	6
305.1082	999

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029304; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
70.0649	3
80.9733	2
84.0445	9
96.9508	138
98.9841	3
100.0215	7
109.0049	14
114.9614	111
124.9822	14
153.1024	570
169.0796	999
181.1338	26
197.1115	4
231.0353	4
249.0462	4
305.1093	34

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029305; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
70.065	15
84.0443	82
96.9507	254
98.9842	17
100.0216	121
109.0048	35
114.9613	197
124.9823	5
153.1022	506
154.0562	6
169.0794	999
181.1331	3
231.0338	4

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029306; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
58.995	14
64.9788	11
67.0417	11
70.0652	110
78.9401	11
80.9737	34
84.0444	354
90.9942	8
96.9509	611
98.9843	84
100.0216	656
109.005	69
114.9614	468
153.1023	459
154.0561	31
167.0631	8
169.0795	999

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029307; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
58.9951	30
64.9788	33
67.0417	48
70.0652	167
78.9402	34
80.9737	51
82.9951	22
84.0444	467
90.9939	12
96.9508	842
98.9842	152
100.0216	999
109.0051	97
114.9614	658
153.048	56
153.1022	180
154.0561	49
169.0795	395

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029308; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
153.1021	9
169.079	17
305.1086	999

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029309; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
70.0649	2
96.9508	31
114.9613	21
124.982	11
153.1023	498
169.0795	945
181.1334	29
231.0357	3
249.0453	2
277.0777	6
305.1087	999

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029310; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
84.0443	5
96.9508	141
98.9842	4
100.0216	8
109.0049	15
114.9614	114
124.9821	14
153.1023	569
169.0795	999
181.1335	28
197.1105	4
231.0352	4
249.0456	2
305.1085	33

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029311; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
70.0652	19
80.9736	4
84.0445	83
96.9509	255
98.9842	18
100.0216	124
109.0049	35
114.9614	203
124.9821	8
153.1024	513
154.0562	8
167.0634	4
169.0796	999
197.1094	4

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029312; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
58.995	10
64.9786	7
67.0417	12
70.0652	96
78.94	5
80.9737	26
84.0444	334
90.9943	10
96.9508	558
98.9842	63
100.0216	639
109.0049	73
114.9614	440
153.1022	462
154.0558	33
167.0635	7
169.0795	999

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029313; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
58.995	26
64.9787	20
67.0417	54
70.0651	184
78.9403	24
80.9736	40
82.995	20
84.0444	487
90.9944	17
96.9508	862
98.9842	168
100.0216	999
109.0049	73
114.9614	668
153.0481	43
153.1023	160
154.056	59
169.0794	433
305.1095	16

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H21N2O3P1S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA029314; CAS 333-41-5; CHEBI 34682; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
96.9511	2
100.0214	2
153.1023	524
169.0795	999
181.1336	3
197.1106	2
206.0937	1
249.0457	6
277.0771	48

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029401; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
127.0187	12
144.9609	1
161.9874	999
187.9664	1

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029402; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
161.9871	61
219.0088	999

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029403; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
58.0287	24
127.0186	68
159.9708	4
161.9874	748
187.9664	5
219.0089	999

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029404; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
58.0287	39
127.0185	488
159.9716	20
161.9873	999
187.9666	14
219.0083	139

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029405; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
58.0288	45
126.0104	4
127.0184	999
159.9714	53
161.9872	477
187.9665	5

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029406; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
58.0287	41
98.9995	2
125.0023	4
126.0106	4
127.0184	999
132.9605	7
159.9716	39
161.9871	113
172.9668	8

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029407; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
58.0288	45
91.0416	3
92.0496	8
98.9997	4
100.0074	7
108.9839	2
125.0027	7
127.0185	999
132.9608	15
159.9715	27
161.9873	26
172.9667	13

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029408; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
127.0179	3
161.9872	65
219.0088	999

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029409; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
58.0287	15
127.0183	60
159.9718	2
161.9873	745
187.9664	5
219.0089	999

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029410; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
58.0287	35
77.0387	2
127.0184	467
159.9717	16
161.9873	999
187.9665	17
219.0086	133

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029411; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
58.0287	45
77.0386	3
126.0103	2
127.0184	999
159.9716	45
161.9873	469
187.9663	7
219.009	7

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029412; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
58.0288	33
126.0106	4
127.0185	999
132.9604	4
159.9717	36
161.9872	108
172.9668	6

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029413; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
58.0287	31
91.0418	1
92.0496	5
98.9997	2
100.0075	9
108.984	2
125.0027	5
126.0107	3
127.0184	999
132.9607	15
144.9605	2
159.9716	20
161.9873	21
172.9668	15

NAME: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.0086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
INCHI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
INCHIKEY: InChIKey=IDQHRQQSSQDLTR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H8Cl2N2O
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA029414; CAS 3567-62-2; PUBCHEM CID; INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N; CHEMSPIDER 18040;
Comment: PrecursorMz=219.0086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
127.0184	9
161.9872	999
187.9664	2

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029601; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
92.0165	12
92.0495	22
93.0573	116
94.0652	171
106.0652	2
108.0809	8
122.0839	12
137.1075	999
156.0114	42

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029602; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
65.0387	11
92.0163	9
92.0495	119
93.0573	188
94.0651	98
108.011	4
108.0809	6
122.084	8
137.1074	615
156.0111	12
201.0694	999

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029603; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
65.0386	95
92.0496	999
93.0574	553
94.0652	169
108.011	13
108.0808	16
120.081	3
122.0839	33
137.1075	780
156.0111	10
201.0692	257

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029604; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
65.0386	100
92.0495	999
93.0573	315
94.0651	64
108.0115	11
108.0807	18
120.0808	4
121.0888	10
122.0839	29
135.0911	5
136.1	3
137.1075	140

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029605; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
65.0386	139
92.0496	999
93.0574	242
94.0652	40
108.0112	5
108.0809	11
110.0964	3
121.0884	8
122.0839	32
135.0921	3
136.099	2
137.1069	19

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029606; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
65.0386	314
92.0495	999
93.0573	266
94.0652	33
108.0113	3
108.0439	2
108.0809	5
120.0807	4
121.0759	4
121.0886	6
122.084	23
135.0918	2
136.0996	3

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029607; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
65.0386	756
66.0466	4
77.0384	12
92.0495	999
93.0573	327
94.0652	29
107.0606	8
120.0807	10
121.0762	9
121.0887	5
122.0838	14
135.0913	4

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029608; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 12
65.0385	10
92.0165	13
92.0495	121
93.0574	201
94.0652	109
108.0114	4
108.0806	6
122.0839	9
135.0921	1
137.1075	653
156.0116	13
201.0694	999

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029609; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
65.0386	94
92.0496	999
93.0574	528
94.0652	168
108.0113	15
108.0808	22
110.0962	2
121.0884	9
122.0839	35
135.0919	3
137.1074	750
156.0114	11
201.0694	279

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029610; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
65.0386	96
92.0495	999
93.0573	309
94.0651	60
108.0113	12
108.0808	15
110.0962	3
120.0807	2
121.0884	4
122.0839	30
135.0917	3
137.1073	129
201.07	9

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029611; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
65.0386	155
77.0387	1
92.0495	999
93.0573	258
94.0651	44
108.0113	7
108.0442	2
108.0807	11
110.0965	3
120.0807	3
121.0758	2
121.0887	8
122.0838	28
135.0917	3
136.0997	4
137.1073	21

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029612; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
64.031	1
65.0386	319
77.0388	2
79.0543	2
92.0495	999
93.0573	253
94.0651	37
107.0602	3
108.0809	6
120.0809	7
121.0761	3
121.0886	6
122.0838	21
135.0921	2
136.0998	2
137.1067	4

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029613; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
64.0307	2
65.0386	803
66.0464	4
77.0386	9
79.0542	2
92.0495	999
93.0573	351
94.0651	32
107.0604	5
108.0809	4
120.0807	12
121.076	9
121.0887	3
122.0839	12
135.0916	5
136.0996	2

NAME: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.0692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
INCHI: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
INCHIKEY: InChIKey=QCDQDISRALTLNQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H12N2O2S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA029614; CAS 4710-17-2; PUBCHEM CID; INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N; CHEMSPIDER 70809;
Comment: PrecursorMz=201.0692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
65.0389	2
92.0165	10
92.0495	21
93.0574	115
94.0652	171
106.0652	1
108.0808	7
120.0807	2
122.0839	13
135.0918	1
137.1075	999
156.0114	42

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029801; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
92.0495	54
93.0573	25
94.065	36
99.0553	18
107.0604	27
108.0444	122
131.0606	7
146.0713	121
147.0791	524
148.0868	125
156.0115	999
160.0869	171
161.0017	4
161.0708	10
172.0873	13
176.0276	25
188.082	993
190.0975	375
194.0383	333
236.0488	129
254.0593	37

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029802; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 14
92.0492	4
93.0573	2
94.0652	1
99.0552	2
108.0441	8
147.0791	8
148.0871	3
156.0112	35
160.0875	5
188.082	12
190.0978	13
194.038	4
236.0491	4
254.0597	999

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029803; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 19
65.0385	10
68.0494	9
92.0495	206
93.0573	119
94.0652	25
99.0553	126
107.0604	24
108.0444	356
146.071	30
147.0791	155
148.087	50
156.0114	944
160.0869	180
161.0013	11
176.0273	7
188.0817	137
190.0974	96
194.0382	49
254.0593	999

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029804; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
65.0386	73
68.0495	62
78.0338	5
79.0177	8
80.0492	14
92.0495	496
93.0573	243
94.0651	17
96.0443	15
99.0553	249
107.0603	28
108.0444	939
110.06	13
120.0558	11
121.0758	4
131.0606	6
132.0684	5
146.0711	37
147.0791	157
148.087	37
156.0115	999
160.0869	225
161.002	19
176.0284	11
188.0819	37
190.0976	14
194.0382	15
254.0594	60

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029805; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
65.0386	176
68.0495	105
69.0336	6
78.0337	13
79.0177	7
80.0495	27
92.0495	653
93.0573	213
94.065	12
96.0443	20
99.0553	195
107.0604	26
108.0444	999
110.0601	44
120.0554	17
121.0766	5
131.0608	4
133.0628	5
143.0611	4
146.0713	34
147.0791	84
148.087	12
156.0114	251
160.0868	118
161.0019	11

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029806; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
65.0386	393
68.0495	82
72.0443	10
78.0339	9
79.0178	15
80.0495	65
92.0495	984
93.0573	252
94.065	12
96.0444	21
99.0553	175
107.0605	30
108.0444	999
110.0601	95
119.0601	6
120.0553	9
131.0607	5
143.0605	4
146.0714	44
147.0791	46
156.0117	45
160.0868	44

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029807; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0386	721
68.0494	43
72.0443	15
80.0494	211
92.0495	999
93.0573	279
94.0648	9
99.0553	114
106.0525	6
107.0603	24
108.0444	851
110.06	97
119.0604	7
131.0608	5
143.0608	5
146.071	49
147.0789	19
156.0121	9
160.0869	15

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029808; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 13
92.0494	6
93.0574	3
99.0552	1
108.0441	5
147.0792	8
148.0869	2
156.0113	37
160.0869	5
188.0821	12
190.0975	11
194.0381	4
236.0487	6
254.0596	999

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029809; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 24
65.0385	11
68.0495	11
72.0443	2
92.0495	183
93.0573	119
94.0651	22
99.0553	120
107.0603	20
108.0444	343
146.0713	27
147.0791	137
148.0869	51
156.0114	857
160.0869	165
161.0013	9
163.0868	4
172.0867	3
173.0588	2
176.0278	7
188.0819	128
190.0974	89
194.0382	45
236.0491	6
254.0595	999

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029810; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
65.0386	85
68.0495	77
78.0341	8
79.0179	10
80.0496	14
92.0495	493
93.0573	242
94.0651	15
96.0443	21
99.0553	251
107.0604	27
108.0444	972
110.0599	12
120.0554	9
131.0605	5
132.0679	4
146.0713	39
147.079	145
148.0868	27
156.0114	999
160.0869	236
161.0016	13
173.0579	5
176.0276	9
188.0817	41
190.0973	14
194.0381	14
254.0581	40

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029811; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
65.0386	174
68.0495	95
69.0335	6
78.0338	16
79.0178	8
80.0495	21
92.0495	675
93.0573	201
94.0652	8
96.0444	25
99.0553	199
107.0604	25
108.0444	999
110.06	48
120.0559	11
121.076	4
131.0603	7
132.068	6
143.0604	4
146.0713	34
147.079	89
148.087	7
156.0114	248
160.0869	114
161.0016	8
173.058	5

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029812; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
65.0386	393
68.0494	88
69.0336	5
72.0442	11
78.0338	8
79.0178	8
80.0495	70
92.0495	971
93.0573	240
96.0444	20
99.0553	157
107.0603	31
108.0444	999
110.06	108
119.0608	6
120.0555	11
131.0608	6
132.0685	6
133.0638	4
143.0604	6
146.0712	46
147.0789	48
156.0113	35
160.0868	47

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029813; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0386	722
68.0495	38
72.0444	6
78.0339	4
80.0495	203
92.0495	999
93.0573	262
94.0652	8
96.0444	10
99.0553	94
106.0526	5
107.0604	24
108.0444	868
110.06	82
119.0603	10
131.0602	4
146.0713	45
147.0788	18
160.0868	16

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H11N3O3S1
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA029814; CAS 723-46-6; CHEBI 9332; KEGG C07315; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 25
65.0389	5
92.0495	46
93.0573	24
94.0651	32
99.0553	19
107.0603	20
108.0444	121
121.076	4
131.0603	2
133.0635	4
146.0712	108
147.0791	503
148.0869	125
156.0114	999
160.0868	153
161.0017	5
161.0709	7
163.0864	6
172.0868	11
176.0276	24
188.0819	943
190.0975	375
194.0382	335
236.0488	112
254.0593	43

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029901; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 37
94.065	79
99.055	8
108.0443	55
134.06	116
136.0756	999
146.0711	56
147.079	25
148.0865	14
149.0711	21
150.0553	12
151.0321	12
152.071	11
156.0111	73
160.0867	54
162.0666	9
172.0864	27
176.0276	44
177.0117	20
188.0818	910
189.0895	165
190.0973	370
191.0811	33
193.0425	22
194.0382	483
195.0224	33
198.0217	667
202.0977	107
203.0813	16
214.0973	136
216.0319	29
218.038	67
219.0225	31
230.0923	289
232.1079	191
236.0487	826
254.0591	119
278.059	92

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029902; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
136.0755	7
236.0488	5
296.0699	999

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029903; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 30
65.0385	12
92.0494	10
93.0338	11
93.0575	28
94.0648	7
99.0552	45
108.0445	119
134.0601	168
135.0678	10
136.0757	234
146.0716	18
147.0786	11
150.0552	38
156.0115	29
160.087	66
162.0662	63
176.0281	6
188.0819	190
189.0901	32
190.0976	93
194.0382	99
198.022	361
202.0973	17
214.0979	9
218.0388	8
230.0928	14
232.1084	30
236.0488	88
254.0588	13
296.07	999

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029904; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
65.0385	101
92.0494	30
93.0334	54
93.0572	103
94.0649	23
99.0552	93
107.0605	13
108.0443	389
134.06	999
135.0679	9
136.0756	170
146.0712	75
147.0789	54
148.0865	23
150.0548	45
152.0703	6
156.0112	77
160.0867	157
161.0019	23
162.0661	139
176.0279	24
188.0818	124
189.0899	28
190.0974	45
194.0382	84
198.0217	332
201.0656	17
236.0479	15
296.0697	44

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029905; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 22
65.0385	388
80.0492	9
92.0494	74
93.0334	66
93.0572	137
94.065	50
99.0552	75
106.0649	23
107.0603	18
108.0443	404
134.06	999
136.0754	52
146.0711	95
147.0789	75
148.087	16
156.0112	57
160.0868	145
162.0659	38
176.0275	24
188.081	18
198.0218	27
201.066	19

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029906; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
65.0386	999
79.0543	40
80.0494	35
92.0494	254
93.0336	82
93.0573	197
94.065	92
99.0553	70
106.0652	75
107.0607	43
108.0443	551
110.0596	18
131.06	21
132.0685	23
134.06	613
146.0712	100
147.0792	83
156.0111	18
160.0868	121
161.0018	14

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029907; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
65.0386	999
77.0385	41
79.0542	56
80.0494	86
92.0494	280
93.0335	40
93.0573	182
94.0651	78
99.0552	27
106.0651	81
107.0602	43
108.0443	403
110.0596	26
131.0604	28
132.0684	13
134.0601	127
146.0712	66
147.0792	36
160.0865	38
296.07	18

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029908; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
136.0757	7
198.0219	8
230.0934	2
232.1069	2
236.0492	4
296.0702	999

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029909; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 32
65.0386	6
92.0494	14
93.0334	13
93.0573	42
94.065	6
99.0552	42
108.0444	100
134.06	180
136.0757	243
146.0711	21
147.0793	10
149.0712	9
150.0549	37
156.0112	32
160.0869	55
161.0008	7
162.0661	60
176.0274	7
188.0818	190
189.0897	29
190.0974	82
193.0432	5
194.038	87
198.0219	372
202.0978	13
214.0978	9
218.038	9
230.0923	15
232.108	20
236.0487	85
254.0597	10
296.0699	999

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029910; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
65.0385	93
92.0494	37
93.0335	50
93.0572	95
94.0653	17
99.0552	86
107.0604	14
108.0443	357
134.06	999
135.0675	8
136.0756	166
146.0712	78
147.0789	55
148.0871	17
150.0547	28
156.0113	78
160.0868	164
161.0015	18
162.0662	129
176.0274	14
188.0817	131
189.0896	29
190.0972	40
194.038	83
198.0218	324
201.0658	9
218.0375	11
236.0494	14
296.0697	40

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029911; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
65.0386	397
92.0494	91
93.0336	64
93.0573	128
94.0651	43
99.0553	73
106.0653	24
107.0604	17
108.0444	395
132.0687	8
134.06	999
136.0756	40
146.0713	78
147.0791	69
156.0113	46
160.0869	166
161.0013	14
162.0664	30
176.0275	23
177.0122	8
189.0896	9
194.0374	9
198.0217	21
201.0662	22

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029912; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
65.0386	999
79.054	27
80.0494	48
92.0494	206
93.0334	60
93.0572	180
94.0651	43
99.0552	74
106.0651	89
107.0603	47
108.0443	502
110.0597	19
131.0603	26
134.0599	578
143.06	15
146.0711	91
147.0789	85
156.0112	18
160.0869	123
176.0277	22

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029913; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
65.0386	999
77.0386	22
79.0542	51
80.0495	67
92.0494	311
93.0336	23
93.0573	222
94.0651	75
99.0553	30
106.0651	80
107.0604	33
108.0444	394
110.06	28
132.0681	13
134.06	128
143.0604	18
146.0713	58
147.079	36
160.0868	34

NAME: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3O4S
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA029914; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 36
94.0651	89
99.0552	11
108.0444	47
134.06	102
136.0757	999
146.0711	58
147.0791	21
148.0871	16
149.071	21
150.0548	19
151.0324	16
156.0113	29
160.0867	54
162.0656	14
172.087	19
176.0275	34
177.0114	15
188.0818	932
189.0896	154
190.0974	423
191.0816	25
193.043	25
194.0382	480
195.0221	39
198.0218	699
202.0974	98
203.082	15
214.0975	126
216.0325	16
218.0382	73
219.0223	23
230.0923	280
232.1079	163
236.0487	924
254.0593	126
278.0593	69

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030001; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
71.0855	11
102.0008	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030002; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
71.0853	3
102.0009	55
214.126	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030003; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
57.0697	16
71.0855	23
102.0008	509
214.1261	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030004; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
57.0698	65
71.0855	66
102.0007	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030005; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
57.0698	95
71.0855	49
102.0008	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030006; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
57.0698	89
58.9948	7
71.0854	18
84.9742	8
102.0008	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030007; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
57.0698	71
58.9949	20
71.0854	9
83.9904	32
84.9741	19
102.0008	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030008; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
71.0854	3
102.0008	57
214.1261	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030009; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
57.0698	17
71.0855	21
102.0008	529
214.1261	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030010; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
57.0698	64
71.0855	69
102.0008	999
214.1259	217

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030011; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
57.0698	86
71.0855	52
102.0008	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030012; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
57.0698	85
58.9951	4
71.0855	27
83.9902	4
84.9742	9
102.0008	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030013; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
57.0698	63
58.9949	12
71.0855	5
83.9903	32
84.9742	26
102.0008	999

NAME: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(ccs1)=O)CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H19NOS
RETENTIONTIME: 11.6
IONMODE: Positive
Links: MassBank EA030014; CAS 26530-20-1; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
71.0855	10
102.0008	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030101; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
109.0106	999
134.0062	128
152.0171	51

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030102; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
152.0163	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030103; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
109.011	1
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030104; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
105.0336	4
109.0107	14
134.0061	4
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030105; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
80.0495	5
105.0335	39
109.0107	94
124.0217	3
134.0059	58
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030106; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
53.0386	1
65.0388	2
77.0387	4
80.0495	36
90.0339	11
97.0106	4
105.0335	175
106.9949	3
109.0106	301
124.0216	12
134.0059	277
135.9978	4
152.0164	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030107; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
53.0386	7
63.023	12
65.0386	12
68.9792	3
77.0387	28
80.0495	127
81.0337	3
90.0339	94
92.9797	2
97.0108	18
105.0335	482
106.9951	28
108.0029	6
109.0107	641
119.037	3
124.0217	19
132.9981	7
134.0059	780
135.0016	5
135.9979	20
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030108; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
134.0062	4
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030109; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030110; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
105.0335	3
109.0107	13
134.0059	4
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030111; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
80.0495	4
105.0336	38
109.0107	92
124.0216	3
134.0059	55
152.0165	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030112; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
53.0385	1
65.0386	1
77.0386	3
80.0495	32
90.0339	8
97.0108	3
105.0336	173
106.995	2
109.0107	289
124.0216	9
134.006	278
135.0015	1
135.9978	4
152.0166	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030113; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
53.0386	10
63.0229	11
65.0386	13
68.9793	2
77.0386	23
80.0495	121
81.0335	3
90.0339	99
92.9793	3
97.0107	15
105.0336	488
106.9951	28
108.003	5
109.0108	643
119.0368	1
124.0216	20
132.9982	9
134.006	796
135.0013	6
135.9978	16
152.0166	999

NAME: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(cccc2)s[nH]c1=O
INCHI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
INCHIKEY: InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5NOS
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA030114; CAS 2634-33-5; PUBCHEM CID; INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N; CHEMSPIDER 16567;
Comment: PrecursorMz=152.0165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
109.0106	999
134.0055	171
152.0165	37

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030201; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
74.0056	1
183.057	1
198.0809	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030202; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
198.083	16
254.1435	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030203; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
198.0807	502
254.1432	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030204; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
56.0493	3
68.0241	1
74.0057	2
83.0603	10
87.0262	1
91.0324	22
108.0555	6
114.037	2
116.0278	5
125.0822	15
150.0777	6
156.059	8
170.0497	3
171.0703	3
183.0566	2
198.0808	999
254.144	170

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030205; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
55.0288	2
56.0494	41
57.0699	3
58.065	10
68.0243	17
74.0058	26
81.0448	17
83.0603	90
87.0263	9
91.0324	175
98.071	2
108.0556	93
114.0122	3
114.0372	16
116.0276	54
125.0821	75
150.0774	47
152.0928	4
156.0337	16
156.0589	79
158.0491	5
168.0331	2
170.0496	16
171.0696	8
198.0808	999
254.1438	10

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030206; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
54.0339	15
55.029	24
56.0494	418
57.0699	17
58.065	67
68.0242	261
70.0399	21
74.0058	319
81.0447	152
83.0603	792
85.0507	31
87.0262	82
91.0324	853
108.0555	863
114.037	108
116.0276	303
125.0821	279
150.0773	208
152.0931	10
156.0341	33
156.0589	368
158.049	32
168.0333	28
170.0494	75
171.0697	23
198.0804	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030207; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
54.0338	23
55.0292	53
56.0494	695
57.0699	42
58.065	92
68.0243	771
70.04	20
74.0059	783
81.0447	241
83.0604	907
85.051	39
87.0265	63
91.0324	716
108.0556	999
114.0373	72
116.0277	305
125.0821	125
150.0773	73
156.0591	197
168.0336	39
170.0489	29
182.05	19
198.0827	157

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030208; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
198.0805	14
254.1433	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030209; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
198.0808	530
254.1434	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030210; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
56.0494	3
68.0243	1
74.0057	2
81.045	1
83.0603	10
91.0324	26
108.0556	7
114.0371	2
116.0277	4
125.0821	11
150.0773	4
156.0339	4
156.059	8
170.0493	4
171.07	3
198.0807	999
254.1433	136

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030211; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 30
55.029	2
56.0494	43
57.0697	1
58.065	8
68.0242	20
70.0401	1
74.0058	24
81.0447	16
83.0603	98
85.0103	1
87.0262	11
89.0418	2
91.0324	169
108.0556	92
114.0121	4
114.0371	16
116.0276	45
123.0666	2
125.0821	81
127.0067	1
143.0385	3
150.0773	46
152.0932	3
156.0337	18
156.0589	91
158.0495	5
168.0336	3
170.0494	24
171.0698	13
198.0807	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030212; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 32
55.029	28
56.0494	419
57.0698	23
58.065	58
68.0243	271
70.0398	18
74.0058	318
81.0447	153
83.0603	787
85.0108	13
85.0508	15
87.0262	73
89.0418	14
91.0324	872
98.0712	9
99.0011	10
108.0556	837
114.0118	11
114.0371	116
116.0276	314
123.0666	18
125.0821	294
143.0379	9
150.0773	193
152.0932	10
156.0336	37
156.0589	370
158.0489	21
168.0337	36
170.0493	99
171.0692	9
198.0806	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030213; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 29
54.0337	16
55.029	50
56.0494	623
57.0698	28
58.065	72
68.0243	770
70.0399	24
74.0059	770
81.0447	216
83.0603	916
85.0106	10
85.0508	46
87.0262	46
91.0324	656
98.0712	9
99.0012	21
108.0556	999
114.0371	88
116.0276	320
125.0821	137
127.0073	9
150.0773	86
156.0588	183
158.0495	18
168.0336	35
170.0493	47
171.0698	9
182.0491	11
198.0805	121

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H19N5S1
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA030214; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
198.0808	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030301; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
110.0713	21
138.0662	999
195.0877	151

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030302; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
138.0665	3
195.0878	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030303; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
138.0662	41
195.0879	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030304; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
69.0448	3
83.0601	3
110.0714	18
138.0662	503
195.0878	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030305; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
56.0494	5
69.0447	27
82.0525	2
83.0603	32
109.0396	10
110.0712	110
111.0554	6
123.0426	11
138.0662	999
195.0877	443

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030306; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
56.0494	21
67.029	3
69.0447	90
81.0446	7
82.0525	5
83.0603	109
97.0396	5
109.0397	46
110.0712	232
111.0551	16
123.0426	70
138.0661	999
195.0871	113

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030307; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
56.0493	62
68.0368	9
69.0446	246
81.0446	29
82.0526	26
83.0603	328
97.0395	15
109.0396	118
110.0712	452
111.0552	33
123.0426	368
136.05	14
138.066	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030308; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
195.0876	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030309; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
138.0661	36
195.0877	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030310; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
69.0446	2
83.0605	2
110.0712	20
111.0555	1
138.0662	497
195.0877	999

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030311; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
56.0494	4
69.0447	25
83.0603	24
109.0395	5
110.0712	89
111.0551	5
123.0429	9
138.0662	999
195.0876	409

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030312; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
56.0495	22
69.0447	92
81.0447	9
83.0604	98
97.0396	5
109.0396	35
110.0713	214
111.0553	21
123.0426	68
138.0662	999
195.0878	105

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030313; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
56.0494	65
67.0291	9
68.0368	13
69.0447	229
81.0447	19
82.0525	29
83.0603	298
109.0396	122
110.0712	388
111.0552	33
123.0426	351
136.0506	11
138.0661	999
195.087	22

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H10N4O2
RETENTIONTIME: 4
IONMODE: Positive
Links: MassBank EA030314; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
69.0447	3
110.0711	15
138.0661	999
195.0874	23

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030401; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
94.0652	93
136.1122	486
151.0867	999

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030402; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
94.0647	5
136.1121	20
151.0872	46
193.1337	999

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030403; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
94.0651	86
134.0966	1
136.1121	153
151.0866	399
162.0911	3
193.1336	999

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030404; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
58.0285	10
77.0389	7
93.0571	3
94.0652	736
134.0965	29
136.1122	546
151.0867	999
162.0913	22
193.133	407

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030405; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
58.0288	19
77.0388	9
91.0541	5
92.0495	6
93.0574	3
94.0652	999
105.0447	2
107.0851	4
120.0449	11
134.0964	51
136.1121	359
147.0918	8
151.0866	286

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030406; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
58.0288	26
77.0386	26
91.0543	24
92.0494	10
94.0652	999
95.0487	3
105.0449	7
107.0854	6
117.0695	4
119.0733	4
120.0446	12
121.0889	5
134.0965	35
136.1122	163
147.0919	9
151.0863	43

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030407; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
53.0387	4
58.0288	41
77.0386	106
91.0543	60
92.0495	11
93.0574	9
94.0652	999
95.0492	11
104.0622	10
105.0447	30
107.0854	13
117.0698	10
119.0728	11
120.0448	7
120.0806	5
121.0892	6
134.0965	22
136.1121	63
147.0924	5

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030408; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
94.0648	6
136.1121	16
151.0867	38
193.1337	999

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030409; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
94.0652	86
134.0965	2
136.1122	142
151.0868	388
162.0915	3
193.1337	999

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030410; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
58.0288	8
77.0385	6
94.0652	760
120.0444	5
134.0964	31
136.1122	589
151.0867	999
162.0914	23
193.1337	490

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030411; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
58.0287	17
77.0385	9
91.0541	5
92.0496	6
94.0652	999
107.0857	5
117.0695	2
120.0445	12
121.089	2
134.0965	46
136.1122	369
147.0918	9
151.0867	294
162.0915	6
193.1336	35

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030412; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
58.0287	23
77.0386	26
91.0542	23
92.0496	7
93.0575	6
94.0652	999
95.0492	3
105.0447	7
107.0857	7
117.0696	5
119.0731	4
119.0855	2
120.0444	7
120.0806	1
121.0888	8
134.0964	41
136.1121	156
147.0916	9
151.0866	45

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030413; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
53.0386	5
58.0287	39
77.0386	105
91.0543	56
92.0496	10
93.0573	16
94.0652	999
95.0492	11
104.0621	8
105.0447	30
107.0856	8
117.07	7
119.073	9
119.0856	2
120.0443	4
120.0809	6
121.0886	8
134.0965	23
136.1121	61
147.0917	9
151.0864	2

NAME: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 193.1335
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
INCHI: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
INCHIKEY: InChIKey=DOULWWSSZVEPIN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H16N2O
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA030414; CAS 34123-57-4; PUBCHEM CID; INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N; CHEMSPIDER 158440;
Comment: PrecursorMz=193.1335, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
94.0652	87
136.1122	511
151.0867	999
162.0915	2
193.1336	15

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030501; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
74.0237	7
82.0651	12
86.0967	14
96.0807	66
100.0757	43
110.0964	58
111.1042	44
116.0707	76
154.9352	68
155.0941	760
164.9196	983
181.9463	112
182.9302	512
195.9619	122
238.0087	999
251.9884	60

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030502; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 18
55.0179	17
57.0699	196
68.0497	3
74.0237	7
82.0653	2
86.0965	11
96.0808	4
100.0757	23
110.0965	5
116.0707	13
140.0704	1
155.0942	48
164.9196	999
181.9463	9
182.9302	22
195.9625	6
238.0087	33
281.9987	319

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030503; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
55.0179	6
57.0699	52
74.0237	2
86.0965	3
96.0808	1
116.0709	1
126.904	2
155.0944	7
164.9197	999
181.9459	4
182.9304	5

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030504; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
55.0179	3
57.0699	33
74.0238	1
126.9039	1
164.9197	999
181.946	1
182.9304	1

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030505; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
55.0178	2
57.0699	19
126.9043	2
164.9196	999

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030506; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
55.0177	1
57.0699	9
126.904	14
164.9196	999

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030507; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
57.0699	3
126.904	56
164.9196	999

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030508; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 18
55.0179	18
57.0699	188
68.0495	5
74.0237	8
82.0653	1
86.0965	9
96.0809	5
100.0757	24
110.0965	3
111.1046	2
116.0707	12
155.0941	41
164.9196	999
181.9462	8
182.9302	22
195.9617	4
238.0088	29
281.9986	334

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030509; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
55.0179	5
57.0699	51
68.0495	1
74.0236	2
86.0965	2
96.0808	1
116.0707	1
126.9038	1
155.0941	7
164.9196	999
181.9462	3
182.9302	5
195.9619	1
238.0089	1
281.9988	3

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030510; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
55.0179	3
57.0699	31
74.0237	1
126.9035	1
164.9196	999
181.9464	1
182.9307	1

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030511; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
55.0179	1
57.0699	18
126.9039	1
164.9196	999

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030512; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
55.0179	1
57.0699	9
126.904	11
164.9197	999

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030513; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
55.0178	1
57.0699	3
126.904	51
164.9196	999

NAME: Iodocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 281.9986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCC#CI)=O)CCCC
INCHI: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
INCHIKEY: InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H12INO2
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA030514; CAS 55406-53-6; PUBCHEM CID; INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N; CHEMSPIDER 55933;
Comment: PrecursorMz=281.9986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
68.0495	9
74.0236	8
82.0651	9
86.0965	12
96.0808	63
100.0757	36
110.0965	43
111.1043	40
116.0707	83
140.0703	4
154.9352	62
155.0941	716
164.9195	968
181.9462	107
182.9301	506
195.9618	111
238.0087	999
251.9881	39

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030601; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
71.0602	1
171.0572	3
186.081	999
242.1429	3

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030602; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
186.0827	30
227.119	2
242.1436	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030603; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
186.0809	476
242.1437	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030604; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
68.0242	2
71.0601	4
74.0057	2
91.0324	15
96.0558	5
113.0821	2
116.0273	2
138.0773	7
144.0592	6
158.0495	15
171.0568	2
186.081	999
242.144	192

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030605; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
57.0698	3
68.0244	46
71.0604	38
74.0059	13
85.051	12
91.0326	119
96.0557	60
102.0374	5
110.0461	5
113.0823	24
116.0279	39
138.0776	66
144.0591	56
158.0497	65
171.0577	2
186.0811	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030606; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
57.0698	13
68.0243	428
71.0604	254
74.0059	103
85.0509	92
91.0325	465
96.0556	340
102.0372	21
110.0461	48
113.0822	89
116.0277	259
138.0775	237
144.059	215
158.0496	185
171.0576	7
186.0811	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030607; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
57.07	19
68.0244	999
71.0605	422
74.0059	285
85.051	156
91.0325	465
96.0557	485
102.0373	16
110.0462	96
113.0823	76
116.0278	410
138.0775	165
144.0591	159
158.0497	125
186.0819	305

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030608; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
186.0812	23
227.1205	1
242.1435	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030609; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
186.0809	498
227.1197	1
242.1435	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030610; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
57.0698	1
68.0243	3
71.0603	4
74.0057	1
91.0325	17
96.0556	4
113.0822	1
116.0278	3
138.0774	7
144.0591	6
158.0496	11
171.057	2
186.0808	999
242.1434	171

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030611; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
57.0698	1
68.0243	44
71.0604	38
74.0059	13
85.0509	10
91.0325	122
96.0556	51
102.0372	6
110.0461	4
113.0822	25
116.0277	38
138.0774	59
140.0935	1
144.0591	48
158.0495	68
171.0572	3
186.0809	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030612; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
57.0699	8
68.0243	412
71.0604	243
74.0059	114
85.0509	99
91.0325	467
96.0557	358
102.0372	16
110.0461	48
113.0822	86
116.0277	260
138.0774	254
140.0929	6
144.059	221
158.0495	197
170.0497	4
171.0575	7
186.0809	999

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030613; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
57.0698	14
68.0243	999
71.0604	417
74.0059	293
85.0509	170
91.0324	478
96.0556	455
102.0372	9
110.0461	104
113.0822	73
116.0277	419
138.0774	166
144.0589	172
158.0495	126
170.05	5
171.0575	4
186.0807	238

NAME: Terbutryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5S1
RETENTIONTIME: 8.5
IONMODE: Positive
Links: MassBank EA030614; CAS 886-50-0; CHEBI 44156; PUBCHEM CID; INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N; CHEMSPIDER 12874;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
171.0572	1
186.0809	999
242.1431	1

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030901; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
68.0242	5
79.0058	9
104.001	13
110.046	11
146.0228	999
152.0928	2
172.0377	1
188.07	68

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030902; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
188.0698	999

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030903; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
104.0011	2
146.0226	112
188.0699	999

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030904; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
68.0243	18
79.0057	23
104.0009	45
110.0462	15
128.0567	4
146.0228	907
188.0698	999

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030905; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
61.979	5
68.0243	67
79.0058	117
104.001	150
110.0461	47
128.0566	11
146.0228	999
188.0695	240

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030906; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
61.9791	13
68.0243	211
79.0058	339
104.001	452
110.0461	102
128.0568	19
146.0228	999
188.0702	60

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030907; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
61.9791	55
68.0243	532
79.0058	750
104.001	999
110.0461	146
128.057	16
146.0227	767

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030908; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
146.0232	11
188.0696	999

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030909; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
79.0052	1
104.0009	3
146.0228	122
188.0696	999

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030910; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
68.0243	16
79.0057	25
104.0009	47
110.046	14
128.0566	4
146.0228	894
172.0387	1
188.0696	999

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030911; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
61.979	2
68.0243	63
79.0057	114
104.0009	155
110.046	54
128.0565	12
146.0228	999
188.0697	262

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030912; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
61.9791	10
68.0243	198
79.0057	323
85.0508	3
104.0009	440
110.046	90
128.057	9
146.0227	999
188.0695	62

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030913; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
61.9792	55
68.0243	550
79.0058	738
85.0508	4
104.001	999
110.046	142
128.0566	16
146.0227	805
188.0691	6

NAME: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H10ClN5
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA030914; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
68.0243	3
79.0058	8
104.001	10
110.0461	12
146.0228	999
152.0931	1
188.0696	24

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032501; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
171.0802	217
183.0801	999

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032502; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
171.0804	530
183.0805	999

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032503; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
171.0804	897
183.0798	999

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032504; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
153.0694	523
171.0811	444
183.0803	999

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032506; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
65.0387	999

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032508; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
171.0803	808
183.0803	999

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032509; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
171.0803	999
183.0803	973

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032510; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
171.0802	752
183.0802	999

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032511; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
65.0386	837
153.0696	999
183.0803	741

NAME: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 201.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(Oc2ccccc2)cc(ccc1)CO
INCHI: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
INCHIKEY: InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H12O2
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA032514; CAS 13826-35-2; PUBCHEM CID; INCHIKEY KGANAERDZBAECK-UHFFFAOYSA-N; CHEMSPIDER 24499;
Comment: PrecursorMz=201.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
171.08	276
183.0801	999

NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(ccc1)C(O)=O)Oc1ccccc1
INCHI: InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
INCHIKEY: InChIKey=NXTDJHZGHOFSQG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H10O3
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA032601; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409;
Comment: PrecursorMz=215.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
171.0802	999

NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(ccc1)C(O)=O)Oc1ccccc1
INCHI: InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
INCHIKEY: InChIKey=NXTDJHZGHOFSQG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H10O3
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA032609; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409;
Comment: PrecursorMz=215.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
171.0799	999

NAME: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(ccc1)C(O)=O)Oc1ccccc1
INCHI: InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
INCHIKEY: InChIKey=NXTDJHZGHOFSQG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H10O3
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA032614; CAS 3739-38-6; PUBCHEM CID; INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N; CHEMSPIDER 18409;
Comment: PrecursorMz=215.0703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
171.0803	999

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032701; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
139.0311	436
151.0309	794
165.046	511
181.0786	186
290.1418	999

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032702; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
308.1526	999

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032703; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
70.04	494
125.0153	12
139.0307	5
151.0312	10
165.0471	5
308.1523	999

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032704; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
57.0697	3
59.0491	10
70.04	999
83.0853	5
125.0153	97
139.0309	14
151.031	72
165.0466	23
308.1528	82

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032705; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
55.0541	3
57.0699	7
59.0492	19
70.04	999
83.0858	8
115.0542	7
116.0624	15
125.0153	194
139.0311	20
151.0311	96
165.0468	16

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032706; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
55.0542	4
57.0698	10
59.0491	28
70.04	999
83.0854	4
103.0542	8
115.0541	21
116.062	47
125.0152	251
129.0701	7
130.0777	16
139.031	15
143.0602	5
151.0309	54
165.0467	4

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032707; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
57.0698	6
59.0491	31
70.04	999
89.0387	10
103.0539	18
115.0541	39
116.062	69
125.0152	294
130.078	12
143.0603	5
151.0309	18

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032708; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
70.0398	9
125.0147	1
308.1525	999

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032709; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
70.04	501
125.0151	12
139.0311	4
151.0309	11
165.047	2
308.1526	999

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032710; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
57.0698	4
59.0491	9
70.04	999
83.0855	7
115.0543	1
125.0153	101
139.0309	15
151.031	72
165.0467	22
179.0623	6
308.1519	64

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032711; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
55.0542	4
57.0699	8
59.0491	25
70.04	999
83.0856	9
103.0542	2
115.0542	13
116.0621	12
125.0153	194
129.0695	2
130.0778	4
139.0309	19
143.0607	2
151.0309	90
165.0465	17
179.062	3

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032712; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
55.0541	2
57.0699	11
59.0491	28
70.04	999
83.0856	8
103.0543	8
115.0542	26
116.0621	48
125.0153	256
129.0699	6
130.0778	13
139.0309	15
143.0602	6
151.031	47
165.0466	4

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032713; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
57.0698	5
59.0491	28
70.04	999
83.0855	2
89.0385	9
103.0542	12
115.0542	37
116.0621	60
125.0153	296
129.0699	8
130.0777	11
139.031	6
143.0605	4
151.0309	13
308.153	3

NAME: Tebuconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H22ClN3O
RETENTIONTIME: 12.8
IONMODE: Positive
Links: MassBank EA032714; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
125.0151	316
139.0308	356
151.0309	787
165.0464	469
181.0778	163
290.1414	999

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032801; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
169.0459	14
220.0684	557
238.079	999
289.101	340

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032802; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
220.0682	38
238.0779	62
289.1011	20
307.1118	999

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032803; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
70.04	86
127.0357	4
141.0512	8
151.0348	4
169.0461	155
220.0683	826
238.0788	999
289.1008	65
307.1115	360

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032804; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
70.04	211
121.0451	19
127.0355	90
139.0354	74
141.0147	14
141.0511	108
151.0354	51
166.0468	10
169.0461	797
173.0506	9
177.0458	6
193.0567	12
200.062	36
220.0683	999
238.0787	689

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032805; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
70.0401	470
82.0399	21
83.0481	8
121.0449	309
127.0355	469
129.0447	58
139.0355	583
141.0147	73
141.0511	405
149.0402	13
151.0355	393
164.0429	10
166.0462	57
169.0461	999
173.051	97
177.0458	31
193.0573	46
200.0619	152
220.0683	598
238.0789	209

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032806; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
70.04	563
82.04	40
83.0475	18
101.0386	28
121.0449	738
127.0354	770
129.0447	329
139.0355	999
141.0146	117
141.0511	437
146.0402	28
147.0355	70
149.0397	19
151.0354	726
164.0425	20
166.0464	64
169.0461	358
173.0511	119
177.0463	17
193.0571	25
200.0617	62
220.0683	123
238.0809	28

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032807; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
55.0179	28
70.04	714
75.023	66
77.0387	76
82.0401	62
91.0542	34
101.0387	94
115.0354	30
119.0292	32
119.0495	38
121.0449	753
127.0355	999
129.0448	861
139.0355	977
141.0145	149
141.0261	28
141.051	238
146.0403	44
147.0354	416
151.0355	927
166.0463	54
169.0457	89
173.0513	65

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032808; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
220.068	46
238.0785	76
289.1004	19
307.1116	999

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032809; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
70.04	76
127.0352	3
141.0508	9
169.046	150
220.0682	849
238.0788	999
289.1006	60
307.1112	332

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032810; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
70.04	194
121.0447	16
127.0354	87
139.0353	71
141.0147	12
141.051	112
151.0353	48
166.0465	7
169.046	756
173.0507	10
193.057	13
200.0617	41
220.0681	999
238.0786	691
289.1012	3
307.1123	12

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032811; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
70.04	458
82.0398	15
83.0477	12
121.0448	295
127.0354	505
129.0447	52
139.0354	553
141.0147	62
141.0511	427
149.0396	17
151.0354	391
164.0428	8
166.0463	57
169.0461	999
173.051	86
177.0462	37
193.0573	44
200.0619	117
220.0682	629
238.0786	193

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032812; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
70.04	651
75.0229	13
82.04	39
83.0479	14
91.0544	16
101.0386	24
119.0493	14
121.0449	751
127.0354	818
129.0448	355
139.0354	999
141.0147	142
141.0511	476
146.04	31
147.0353	81
151.0354	738
166.0463	76
169.046	394
173.0512	141
177.046	29
193.0572	19
200.0619	76
220.0672	65

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032813; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
55.0178	15
70.04	715
75.0229	73
77.0386	75
82.04	45
83.048	21
91.0543	26
101.0386	99
115.0353	37
119.0293	35
119.0492	36
121.0448	723
127.0354	994
129.0447	872
139.0354	999
141.0146	144
141.0259	30
141.051	288
146.04	31
147.0353	312
151.0354	941
166.0462	40
169.046	91
173.0509	71
238.0806	34

NAME: Fluconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 307.1113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
INCHI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIKEY: InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H12F2N6O
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA032814; CAS 86386-73-4; CHEBI 46081; KEGG D00322; PUBCHEM CID; INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N; CHEMSPIDER 3248;
Comment: PrecursorMz=307.1113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
139.0347	2
169.0459	5
220.0683	555
238.0789	999
289.1009	338

NAME: Clotrimazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 345.1153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C=CC=C1)C(N2C=CN=C2)(C3=CC=CC=C3)C4=CC=CC=C4
INCHI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
INCHIKEY: InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C22H17ClN2
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA032901; CAS 23593-75-1; CHEBI 3764; HMDB HMDB01922; KEGG C06922; PUBCHEM CID; INCHIKEY VNFPBHJOKIVQEB-UHFFFAOYSA-N; CHEMSPIDER 2710;
Comment: PrecursorMz=345.1153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
278.0835	999

NAME: Clotrimazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 345.1153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C=CC=C1)C(N2C=CN=C2)(C3=CC=CC=C3)C4=CC=CC=C4
INCHI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
INCHIKEY: InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C22H17ClN2
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA032910; CAS 23593-75-1; CHEBI 3764; HMDB HMDB01922; KEGG C06922; PUBCHEM CID; INCHIKEY VNFPBHJOKIVQEB-UHFFFAOYSA-N; CHEMSPIDER 2710;
Comment: PrecursorMz=345.1153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
165.0698	999
278.0835	719

NAME: Clotrimazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 345.1153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C=CC=C1)C(N2C=CN=C2)(C3=CC=CC=C3)C4=CC=CC=C4
INCHI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
INCHIKEY: InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C22H17ClN2
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA032913; CAS 23593-75-1; CHEBI 3764; HMDB HMDB01922; KEGG C06922; PUBCHEM CID; INCHIKEY VNFPBHJOKIVQEB-UHFFFAOYSA-N; CHEMSPIDER 2710;
Comment: PrecursorMz=345.1153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
165.0699	999
277.0781	611

NAME: Clotrimazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 345.1153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(C=CC=C1)C(N2C=CN=C2)(C3=CC=CC=C3)C4=CC=CC=C4
INCHI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
INCHIKEY: InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C22H17ClN2
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA032914; CAS 23593-75-1; CHEBI 3764; HMDB HMDB01922; KEGG C06922; PUBCHEM CID; INCHIKEY VNFPBHJOKIVQEB-UHFFFAOYSA-N; CHEMSPIDER 2710;
Comment: PrecursorMz=345.1153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
277.0776	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033101; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
117.0571	11
120.0807	50
122.0965	999
132.0808	448
134.0962	2
136.1127	5

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033102; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
122.096	1
163.123	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033103; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
122.0965	14
132.0809	7
163.123	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033104; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
105.0698	4
107.073	8
117.0573	8
120.0808	7
122.0964	178
132.0808	97
136.1124	1
163.1229	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033105; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
79.054	2
103.0543	1
105.0699	109
107.073	213
115.0541	3
117.0573	164
120.0808	44
121.0886	5
122.0964	945
123.081	3
131.0725	5
132.0807	523
133.076	19
136.1122	8
148.1002	1
163.1229	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033106; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
77.0388	8
79.0543	35
103.0542	31
105.0699	541
106.0652	21
107.0729	888
115.0542	11
117.0573	508
120.0808	67
121.0885	12
122.0964	999
123.0802	5
130.0651	4
131.073	11
132.0808	564
133.0761	41
163.123	297

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033107; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
77.0387	36
79.0542	107
91.0542	4
95.0488	3
103.0542	79
105.0699	614
106.0651	61
107.0729	999
115.0538	6
117.0573	477
120.0809	41
121.089	11
122.0965	323
130.065	7
131.073	16
132.0808	184
133.076	28
147.0912	3
163.1234	36

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033108; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
163.1229	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033109; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
122.0965	11
132.0808	5
163.123	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033110; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
105.0699	3
107.073	6
117.0574	8
120.0807	7
122.0964	177
132.0807	94
163.123	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033111; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
77.0384	1
79.0541	2
105.0698	98
106.0648	2
107.0729	197
115.0541	4
117.0573	153
120.0807	34
121.0886	3
122.0964	917
131.073	3
132.0807	526
133.0759	16
136.1119	6
148.0995	2
163.1229	999

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033112; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
77.0386	9
79.0542	28
95.0853	3
103.0542	23
105.0699	512
106.065	17
107.073	883
115.0542	9
117.0573	502
120.0808	65
121.0885	12
122.0964	999
123.0805	6
130.0655	4
131.0729	17
132.0808	550
133.076	42
136.1125	2
148.0996	3
163.123	316

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033113; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
77.0386	37
79.0542	94
91.0542	3
95.049	5
95.0856	4
103.0542	75
105.0699	611
106.0651	47
107.073	999
115.0542	7
117.0573	500
120.0808	41
121.0887	13
122.0964	325
123.0805	2
130.0652	8
131.0729	14
132.0808	184
133.076	28
136.1119	1
147.0916	5
148.0993	1
163.123	30

NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C(=NC)Nc1c(cc(cc1)C)C
INCHI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
INCHIKEY: InChIKey=JIIOLEGNERQDIP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA033114; CAS 33089-74-6; PUBCHEM CID; INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N; CHEMSPIDER 33406;
Comment: PrecursorMz=163.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
117.0576	8
120.0808	48
121.0881	1
122.0964	999
132.0808	447
134.0958	2
136.112	6

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H18F3NO
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA033401; CAS 54910-89-3; CHEBI 5118; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
148.112	999

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H18F3NO
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA033402; CAS 54910-89-3; CHEBI 5118; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
148.112	123
310.1416	999

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H18F3NO
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA033407; CAS 54910-89-3; CHEBI 5118; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
91.0543	999

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H18F3NO
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA033408; CAS 54910-89-3; CHEBI 5118; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
148.112	125
310.1412	999

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H18F3NO
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA033412; CAS 54910-89-3; CHEBI 5118; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
91.0542	999
117.0699	997

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H18F3NO
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA033413; CAS 54910-89-3; CHEBI 5118; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
91.0542	999
117.0699	858

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H18F3NO
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA033414; CAS 54910-89-3; CHEBI 5118; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
148.112	999

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033601; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
121.0284	7
138.9942	27
233.0365	999
273.0675	110
319.0729	105

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033602; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
138.9946	12
233.0363	287
273.0668	8
319.0726	7
361.1201	999

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033603; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
121.0283	44
138.9945	117
233.0364	999
361.12	30

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033604; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
121.0285	443
138.9947	999
233.0365	625

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033605; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
59.0491	5
86.9996	5
121.0284	471
138.9946	999
233.0367	54

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033606; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
59.0492	9
65.0385	20
86.9996	31
93.0336	21
110.9997	36
121.0284	497
121.0396	84
129.0096	10
138.9946	999
139.0061	288

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033607; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
50.015	19
51.0229	17
59.049	16
65.0385	100
75.0228	35
86.9996	97
93.0333	79
110.9996	128
111.0439	13
121.0284	531
121.0396	205
129.01	44
138.9945	887
139.0056	999

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033608; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
139.0064	3
233.0363	276
273.068	8
319.0738	10
361.1202	999

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033609; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
121.0284	41
138.9945	104
233.0365	999
361.12	25

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033610; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
121.0284	403
138.9945	999
233.0362	565

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033611; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
121.0284	459
138.9945	999
233.0363	47

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033612; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
59.0492	13
65.0385	33
86.9995	31
93.0335	14
110.9995	21
121.0284	528
121.0396	74
129.0102	22
138.9945	999
139.0057	334
353.1142	10

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033613; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
50.0151	13
51.0229	16
59.0491	31
65.0385	96
75.0229	34
86.9996	59
93.0335	79
110.9996	81
111.0441	18
121.0284	556
121.0396	208
129.0101	46
138.9945	862
139.0057	999

NAME: Fenofibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.1201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
INCHI: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIKEY: InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H21Cl1O4
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank EA033614; CAS 49562-28-9; CHEBI 5001; KEGG C07586; PUBCHEM CID; INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N; CHEMSPIDER 3222;
Comment: PrecursorMz=361.1201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
121.0285	3
138.9943	20
233.0365	999
273.0675	84
319.0729	93
353.1157	2

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033701; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
121.0282	3
138.9942	6
233.0365	999

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033702; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
138.9945	8
233.0362	377
319.073	999

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033703; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
121.0284	21
138.9944	51
233.0366	999
319.0732	37

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033704; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
110.9994	4
121.0283	290
138.9945	664
233.0363	999

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033705; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
110.9995	3
121.0284	488
138.9945	999
233.036	131

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033706; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
50.0153	4
65.0385	15
75.0229	4
86.9995	14
93.0334	12
110.9996	19
121.0284	500
121.0396	67
138.9946	999
139.006	228
233.0367	14

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033707; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
50.0151	18
65.0385	77
75.0227	19
79.0181	14
86.9996	75
93.0335	55
110.9996	86
111.0439	27
121.0284	544
121.0396	208
129.0103	48
138.9945	999
139.0056	866

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033708; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
121.0279	2
233.0362	375
319.0731	999

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033709; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
121.0282	19
138.9943	48
233.0365	999
319.0729	36

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033710; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
121.0284	302
138.9945	707
233.0363	999

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033711; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
110.9993	7
121.0284	426
138.9945	999
233.0363	133

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033712; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
65.0386	12
86.9996	22
93.0335	18
110.9996	17
121.0284	500
121.0396	65
138.9945	999
139.0056	216

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033713; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
50.0151	13
65.0386	57
75.0229	15
79.0178	8
86.9996	64
93.0334	60
110.9995	62
111.0439	14
121.0284	545
121.0396	188
129.0101	42
138.9945	999
139.0057	877

NAME: Fenofibric acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 319.0732
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
INCHI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIKEY: InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H15ClO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA033714; CAS 42017-89-0; PUBCHEM CID; INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N; CHEMSPIDER 58457;
Comment: PrecursorMz=319.0732, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
121.0284	2
233.0364	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033801; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 26
58.065	10
96.0443	10
104.0494	22
111.0552	20
117.0575	11
117.0696	15
118.065	102
120.0807	95
129.0696	14
130.0651	145
131.0729	423
132.0807	94
133.076	44
144.0807	350
145.0652	30
145.0886	10
146.0839	240
146.0963	245
147.0917	239
148.0755	54
158.0598	19
161.1073	371
162.0916	15
172.0756	150
174.0787	133
189.1022	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033802; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
189.1025	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033803; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
161.1073	2
189.1024	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033804; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
56.0494	7
58.065	5
91.0543	2
96.0681	4
104.0494	6
106.0653	2
118.0651	3
120.081	7
130.0653	7
131.073	10
132.0806	6
133.0762	1
144.0806	11
145.0653	2
146.084	11
146.097	3
147.0918	18
148.0756	1
157.0517	1
161.1074	28
172.0757	2
174.0788	13
189.1027	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033805; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 45
56.0494	53
58.0651	46
65.0386	7
69.057	2
77.0383	10
81.0447	5
91.0543	14
92.0494	3
95.0601	6
96.0447	4
96.0682	29
98.0601	14
103.0545	4
104.0494	71
105.0332	4
105.07	4
106.0651	53
115.0542	6
117.0574	8
117.0699	18
118.0652	34
120.0807	32
130.065	45
131.0601	6
131.0729	68
132.0807	33
133.052	7
133.0759	8
134.0966	5
135.0555	2
144.0807	58
145.0648	27
146.0838	65
146.0967	14
147.0916	108
148.0753	6
149.0706	8
157.0522	8
158.0596	4
159.0917	2
160.0997	5
161.1073	88
172.0757	16
174.0787	62
189.1025	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033806; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 60
55.0178	10
56.0495	320
58.0652	243
65.0386	69
68.0495	9
69.0571	10
70.0653	17
77.0386	94
79.0543	21
81.0449	56
91.0542	70
92.0495	25
93.0339	11
94.0652	10
95.0496	11
95.0604	54
96.0446	12
96.0683	115
98.06	91
103.0541	47
104.0496	435
105.0334	22
105.0448	31
105.0577	8
105.0699	25
106.0652	354
115.0542	36
117.0573	59
117.07	144
118.0653	198
120.0808	155
129.0574	16
130.0651	221
131.0604	40
131.073	197
132.0683	23
132.0807	98
133.0522	51
133.0762	26
134.0966	36
143.0727	18
144.0809	171
145.0648	71
145.0761	77
145.0886	13
146.084	213
146.0967	40
147.0918	370
148.0757	17
149.0713	28
155.0604	7
157.0523	46
158.0601	11
159.0922	17
160.0994	18
161.1075	131
172.0756	38
173.0711	20
174.0789	198
189.1029	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033807; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 57
53.0387	25
56.0494	894
58.0651	449
65.0386	202
68.0496	23
69.0572	34
70.0654	27
77.0386	539
78.0466	24
79.0542	95
81.0448	120
91.0543	250
92.0493	79
93.0568	33
94.0652	60
95.0488	50
95.0604	123
96.0681	168
98.06	209
103.0543	163
104.0495	835
105.0336	31
105.0447	158
105.0571	48
105.0697	62
106.0651	999
115.0541	158
117.0574	170
117.0698	303
118.0652	326
120.0807	260
129.0573	86
130.065	455
131.0603	207
131.0729	314
132.0439	23
132.0684	140
132.081	124
133.0522	82
133.0765	18
134.0963	32
143.0731	55
144.0808	242
145.0644	82
145.076	207
145.0884	25
146.0836	224
146.0971	22
147.0916	453
149.0711	45
155.0602	17
157.0516	50
159.0554	46
159.0915	27
161.1075	59
173.0713	46
174.0786	181

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033808; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
189.1023	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033809; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
161.1075	2
174.0784	1
189.1022	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033810; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 31
56.0494	7
58.0651	6
70.0653	1
77.0382	1
91.0543	3
96.0683	3
104.0494	7
105.0336	1
106.0652	2
117.0575	1
117.0699	1
118.0652	5
120.0807	4
130.0652	6
131.073	11
132.0808	5
133.0757	2
134.0964	1
135.0557	1
144.0808	12
145.0647	4
146.0838	11
146.0964	4
147.0917	22
148.0758	3
149.0709	1
157.0524	1
161.1073	30
172.0756	4
174.0788	12
189.1023	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033811; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 50
56.0495	52
58.0651	46
65.0386	6
68.0496	2
69.0575	2
70.0651	5
77.0386	9
81.0447	7
91.0542	15
92.0494	3
93.0333	2
95.0603	8
96.0444	7
96.0683	29
98.0601	13
103.0543	3
104.0495	76
105.0336	4
105.07	3
106.0651	47
111.0552	2
115.0545	3
117.0571	6
117.0699	17
118.0652	38
120.0807	40
130.0651	50
131.0605	4
131.073	73
132.0807	34
133.0522	7
133.076	8
134.0963	8
135.0553	2
144.0808	63
145.0648	26
145.076	7
145.0889	3
146.0839	73
146.0964	18
147.0917	114
148.0757	8
149.0711	10
157.0522	8
158.0599	5
160.0996	4
161.1073	84
172.0757	12
174.0787	68
189.1023	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033812; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 60
53.0384	7
56.0495	405
58.0651	277
65.0386	76
68.0495	17
69.0573	14
70.0651	14
77.0385	122
79.0542	18
81.0447	57
91.0542	106
92.0495	28
94.0651	23
95.0491	10
95.0604	61
96.0445	20
96.0682	158
98.06	101
103.0542	54
104.0495	540
105.0335	29
105.0447	36
105.0573	13
105.0698	43
106.0651	426
111.055	9
115.0542	37
117.0572	66
117.0699	173
118.0651	218
120.0445	12
120.0808	202
129.0573	17
130.0651	257
131.0603	56
131.0729	283
132.0682	53
132.0807	126
133.0523	49
133.076	26
134.0963	39
143.0729	13
144.0807	242
145.0647	81
145.076	99
145.0884	10
146.0838	251
146.0963	48
147.0917	449
148.0755	21
149.0709	36
157.0522	55
158.0603	12
159.0917	14
160.0998	13
161.1073	162
172.0755	51
173.0708	18
174.0787	241
189.1022	999

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033813; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 64
53.0385	31
55.0178	15
56.0495	892
58.0651	384
65.0386	199
68.0495	22
69.0573	32
70.0651	13
77.0386	420
78.0463	13
79.0542	80
81.0447	91
91.0542	208
92.0495	60
93.0336	17
93.0572	25
94.0651	48
95.0491	53
95.0604	134
96.0444	20
96.0682	157
98.0601	182
103.0543	151
104.0495	894
105.0336	22
105.0447	138
105.0573	26
105.0698	42
106.0652	999
115.0542	142
117.0573	175
117.0699	281
118.0651	315
120.0443	13
120.0808	190
129.0573	107
130.0651	499
131.0604	178
131.0729	293
132.0443	33
132.0682	164
132.0807	137
133.0522	79
133.076	35
134.0964	38
135.0553	10
143.073	50
144.0808	198
145.0648	79
145.076	257
146.0839	225
146.0962	25
147.0917	447
148.0758	18
149.0709	19
155.0603	23
157.0522	48
158.0605	13
159.0552	38
159.0916	14
161.1073	74
173.0709	49
174.0788	120
189.1023	281

NAME: Antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA033814; CAS 60-80-0; CHEBI 31225; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 38
56.0494	7
58.065	7
96.0444	12
96.0682	20
103.054	7
104.0495	38
105.0699	13
106.0651	10
111.0553	12
117.0573	12
117.0698	11
118.0651	128
120.0808	144
129.0699	13
130.0651	172
131.0729	556
132.0807	110
133.0521	15
133.076	53
134.0964	13
135.0552	25
144.0808	425
145.0648	49
145.0886	8
146.0838	329
146.0964	290
147.0916	299
148.0756	81
149.0709	10
157.0522	5
158.06	31
159.0916	11
160.0993	18
161.1073	518
162.0913	28
172.0756	202
174.0787	185
189.1022	999

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034001; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
77.0389	1
79.0541	4
92.0165	3
106.0652	635
107.073	53
108.0808	49
136.0994	15
151.1231	999

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034002; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
77.0385	7
79.0543	54
106.0652	999
107.0729	79
108.0808	25
136.0994	10
151.123	631
215.0848	755

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034003; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
77.0385	9
79.0542	73
106.0652	999
107.0729	56
108.0809	12
136.0994	11
151.1229	144
215.085	24

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034004; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
77.0386	12
79.0542	91
106.0652	999
107.0729	51
108.0807	4
122.0966	1
136.0993	14
151.1225	21

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034005; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
77.0386	41
79.0543	232
105.0446	6
106.0652	999
107.0729	50
108.0809	3
136.0995	15
151.1228	2
215.0844	1

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034006; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
53.0384	7
77.0386	148
79.0542	595
93.0573	2
95.0492	13
105.0447	28
106.0652	999
107.0729	55
136.0994	13

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034007; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
53.0385	23
77.0387	433
79.0543	999
81.0332	4
93.0575	3
95.0491	45
105.0447	110
106.0652	803
107.073	54
121.0758	4
135.0921	4
136.0991	5

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034008; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
77.0386	6
79.0542	46
106.0652	999
107.0729	77
108.0808	26
136.0995	11
151.123	599
215.0849	748

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034009; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
77.0386	7
79.0543	75
105.0447	1
106.0652	999
107.073	59
108.0808	10
136.0996	10
151.1231	135
215.085	22

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034010; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
77.0386	10
79.0543	104
105.0447	2
106.0652	999
107.0729	50
108.0808	7
135.1049	1
136.0995	12
151.1229	21

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034011; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
53.0386	1
77.0386	40
79.0543	235
95.0493	2
105.0447	7
106.0652	999
107.0729	54
108.0808	4
135.1038	1
136.0995	14
151.1229	3
215.0856	1

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034012; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
53.0385	7
77.0386	150
79.0542	617
91.0545	1
93.0571	2
95.0491	14
105.0447	31
106.0651	999
107.0729	56
108.0811	3
136.0993	11

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034013; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
53.0385	14
77.0386	407
79.0542	999
81.0334	3
91.0545	2
93.0572	4
95.0491	43
105.0447	111
106.0651	773
107.0729	50
121.0757	5
135.0916	6
136.0994	6

NAME: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.0849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
INCHI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
INCHIKEY: InChIKey=UDCDOJQOXWCCSD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H14N2O2S
RETENTIONTIME: 7.5
IONMODE: Positive
Links: MassBank EA034014; CAS 66840-71-9; PUBCHEM CID; INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N; CHEMSPIDER 645289;
Comment: PrecursorMz=215.0849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
79.0542	4
92.0164	3
106.0652	625
107.073	49
108.0808	42
136.0995	16
151.1231	999

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034101; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
108.0114	999
125.0379	605

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034102; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
108.0113	444
125.0379	999

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034103; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
108.0114	913
125.038	999

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034104; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
79.98	10
108.0114	999
125.0379	389

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034105; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
79.98	33
108.0114	999
125.0379	128

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034106; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
79.98	130
108.0113	999
125.0376	37

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034107; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
79.98	571
108.0113	999

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034108; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
108.0113	445
125.0379	999

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034109; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
108.0114	918
125.0379	999

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034110; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
79.9801	8
108.0113	999
125.0378	367

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034111; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
79.98	40
108.0113	999
125.0378	113

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034112; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
79.9801	133
108.0113	999
125.0374	24

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034113; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
79.9801	519
108.0114	999
125.0383	64

NAME: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 125.0379
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(=O)(=O)(N)N(C)C
INCHI: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
INCHIKEY: InChIKey=QMHAHUAQAJVBIW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H8N2O2S
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA034114; CAS 3984-14-3; PUBCHEM CID; INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N; CHEMSPIDER 118532;
Comment: PrecursorMz=125.0379, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
108.0114	999
125.0379	176

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034201; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
264.0731	5
360.9679	19
390.9784	80
428.8354	40
455.8226	113
474.8642	36
487.8721	18
498.8642	122
499.849	63
516.8755	430
517.8828	69
557.7575	16
583.7347	999
626.7771	58
627.7608	44

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034202; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
272.929	360
289.9313	159
428.8371	585
455.8222	646
516.877	243
583.7363	999
644.7887	291

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034203; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
163.0266	25
195.9859	14
272.9282	378
273.936	40
289.9312	239
290.939	95
301.9312	999
305.9257	30
319.9416	24
416.8351	21
428.8357	293
455.8229	309

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034204; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
158.024	15
174.0185	15
231.926	6
257.9407	21
272.9269	26
273.9362	139
289.9308	9
301.9311	999
316.9191	11
319.9401	17
455.8227	61

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034205; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
146.0238	21
147.0314	82
158.0237	52
174.0187	73
175.0271	23
176.0338	25
204.9146	36
231.9255	112
245.9412	80
257.9411	168
259.9193	20
272.9279	44
273.9363	439
301.9312	999
316.9169	12
319.94	28

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034206; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
65.0262	70
77.0023	115
92.0126	68
105.0209	361
130.0289	76
131.0365	186
147.0315	381
158.0236	132
174.0191	203
175.0268	122
176.0336	62
203.9298	66
204.9152	158
231.926	364
232.91	48
245.9407	236
257.9413	510
273.936	999
301.9307	757

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034207; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
65.0259	182
76.0185	154
77.0022	273
91.0418	207
92.0127	189
102.0337	161
105.0209	999
130.0283	244
131.0368	514
147.0316	499
148.0394	124
163.0269	409
174.0183	140
175.0269	113
175.911	145
204.9154	198
231.9252	436
245.9417	183
257.941	295
273.9369	562
301.9316	197

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034208; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
272.9281	314
289.931	152
428.8352	631
455.8225	728
516.8751	164
583.7353	999
644.7895	284

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034209; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
195.986	18
272.9282	443
273.9364	32
289.9312	197
290.9388	91
301.9311	999
305.926	35
416.8369	38
428.8356	315
455.8228	323
498.8666	22

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034210; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
174.0184	18
195.9858	10
231.9252	11
257.9411	25
272.9282	27
273.936	127
301.931	999
316.9189	12
319.9424	16
455.8218	67

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034211; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
131.0368	21
146.0239	19
147.0316	64
158.0239	58
174.0187	68
175.0264	36
195.9873	23
204.9144	21
231.9257	110
245.9409	74
257.9413	137
272.9287	33
273.9361	482
301.9311	999
316.9179	14
319.9424	28

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034212; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
105.0209	351
130.0291	68
131.0366	251
146.0238	78
147.0315	384
158.0237	120
163.0263	196
174.0185	197
175.0266	116
175.9116	66
195.9884	82
204.9145	238
231.9255	585
232.9102	57
245.941	203
257.9411	532
259.9203	121
273.936	961
301.9311	999

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034213; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
76.0181	130
77.0022	233
91.0418	293
92.0133	111
102.034	155
105.021	999
130.0291	152
131.0366	483
147.0313	402
148.0395	153
163.0267	321
174.0185	195
175.9121	118
203.9308	347
231.9254	342
245.9414	251
257.941	541
273.9364	705
301.9308	127

NAME: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 644.7875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
INCHI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
INCHIKEY: InChIKey=OLAOYPRJVHUHCF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H11I3N2O5
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA034214; CAS 28179-44-4; KEGG D07418; PUBCHEM CID; INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N; CHEMSPIDER 31782;
Comment: PrecursorMz=644.7875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
264.0735	9
360.9684	13
390.9783	83
428.8349	40
455.8218	96
474.8643	42
487.8729	22
498.8647	114
499.8477	78
516.875	443
517.8824	74
557.7568	20
583.7346	999
626.7769	48
627.7607	49

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034302; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
136.0216	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034303; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034304; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034305; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
109.0108	12
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034306; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
53.0386	1
65.0386	1
77.0387	3
105.0449	3
109.0107	92
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034307; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
53.0386	5
65.0387	11
68.9793	1
77.0387	12
105.0449	9
109.0108	322
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034308; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
136.0216	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034309; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034310; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034311; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
109.0107	10
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034312; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
53.0386	1
65.0386	1
77.0386	3
105.0448	2
109.0108	92
136.0217	999

NAME: Benzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.0215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(scn1)cccc2
INCHI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
INCHIKEY: InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H5NS
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA034313; CAS 95-16-9; PUBCHEM CID; INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N; CHEMSPIDER 6952;
Comment: PrecursorMz=136.0215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
53.0386	4
65.0386	10
77.0386	9
105.0448	7
109.0108	316
136.0217	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034401; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
169.9232	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034402; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
71.0854	4
169.9231	148
282.0483	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034403; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
57.0699	52
71.0856	65
169.923	999
282.048	341

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034404; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
57.0699	93
71.0856	89
169.9231	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034405; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
57.0699	114
71.0856	43
126.9171	17
134.954	15
151.9125	10
169.9231	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034406; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
55.0543	8
57.0698	130
59.9903	9
71.0855	27
78.9404	12
82.945	23
90.9404	11
126.917	90
134.954	146
151.9126	42
169.9229	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034407; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
57.0698	165
59.9901	27
78.9405	59
82.9449	116
90.9402	31
91.9484	24
107.9403	61
122.9399	24
126.917	176
134.9539	533
151.9122	96
169.9227	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034408; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
57.0696	4
71.0854	5
169.9229	153
282.0481	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034409; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
57.0699	46
71.0855	66
169.923	999
282.0482	342

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034410; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
57.0698	84
71.0855	73
169.923	999
189.9035	1

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034411; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
57.0698	108
71.0855	43
126.9171	19
134.954	18
151.9123	5
169.9229	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034412; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
57.0698	136
71.0855	24
78.9403	14
82.9449	20
90.9402	6
126.9168	81
134.9539	132
151.9121	39
169.9227	999
189.9049	4

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034413; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
55.0541	10
57.0698	140
59.9901	17
71.0855	10
78.9404	52
82.9449	106
90.9403	40
91.9481	25
107.9402	35
122.9398	31
126.917	155
134.954	533
151.9122	85
169.9229	999

NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.0481
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
INCHI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
INCHIKEY: InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H17Cl2NOS
RETENTIONTIME: 15.3
IONMODE: Positive
Links: MassBank EA034414; CAS 64359-81-5; PUBCHEM CID; INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N; CHEMSPIDER 82791;
Comment: PrecursorMz=282.0481, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
169.923	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034601; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
114.0667	1
142.0719	1
170.1039	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034602; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
226.1665	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034603; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
170.1038	413
226.1664	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034604; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
69.0084	3
71.0603	2
75.0554	3
85.076	2
97.0397	1
100.0508	1
114.0662	12
128.0817	5
142.0724	14
170.1039	999
226.1664	242

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034605; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 22
57.0447	17
57.0699	2
58.0289	2
68.0243	12
69.0084	31
71.0604	11
75.0554	41
82.0396	2
83.0242	4
85.0761	21
86.035	22
96.0556	12
97.0397	17
99.0665	2
100.0506	37
110.0712	2
114.0663	78
127.0979	1
128.0819	42
138.0775	7
142.0725	82
170.1039	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034606; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
57.0447	104
57.0699	10
58.0286	11
68.0243	116
69.0083	265
71.0604	76
75.0553	229
82.0401	18
83.0241	30
85.0511	5
85.0761	79
86.0349	135
96.0556	116
97.0397	89
99.0667	20
100.0506	304
110.0715	6
113.0822	9
114.0662	246
127.0979	7
128.0819	208
138.0776	39
142.0724	332
168.0881	10
170.1035	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034607; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
57.0447	366
57.0698	21
58.0288	70
68.0243	528
69.0084	761
71.0605	218
75.0553	555
82.04	55
83.0241	77
85.0509	28
85.0761	155
86.0349	333
96.0556	265
97.0397	169
99.0665	40
100.0506	999
110.046	33
114.0663	298
125.046	15
128.0819	294
138.0775	52
142.0724	437
153.0765	10
168.0881	14
170.1037	497

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034608; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
170.1037	19
226.1664	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034609; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
170.1039	427
226.1665	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034610; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
57.0446	1
69.0084	1
71.0603	1
75.0553	4
85.076	1
86.035	2
97.0398	1
100.0506	5
114.0663	12
128.0819	4
142.0724	14
170.1039	999
226.1664	231

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034611; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
57.0447	14
57.0699	2
68.0244	11
69.0084	36
71.0604	12
75.0554	42
82.04	1
83.0241	5
85.0761	17
86.035	23
96.0557	14
97.0397	18
99.0664	2
100.0506	39
110.0714	2
113.0823	2
114.0663	70
127.0977	2
128.082	40
138.0775	9
142.0725	96
153.0776	1
168.0882	3
170.1038	999
226.1664	18

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034612; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
57.0447	110
57.0698	8
58.0287	11
68.0243	110
69.0084	240
71.0604	65
75.0553	209
82.0401	15
83.024	24
85.0508	4
85.076	80
86.0349	130
96.0556	101
97.0397	94
99.0666	14
100.0506	284
110.0461	7
110.0714	6
113.0821	5
114.0662	230
125.0458	6
127.0977	7
128.0819	197
138.0774	42
142.0724	314
153.0772	9
168.0878	9
170.1037	999

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034613; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
57.0447	410
58.0287	64
68.0244	567
69.0084	782
71.0604	219
75.0553	583
82.04	57
83.024	61
85.0509	24
85.0761	129
86.0349	322
96.0557	273
97.0397	155
99.0665	48
100.0506	999
110.0462	19
110.0713	5
113.0822	12
114.0662	294
125.0459	7
127.0978	5
128.0819	321
138.0775	52
142.0724	442
153.0773	9
168.0884	13
170.1037	536

NAME: Terbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
INCHI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BCQMBFHBDZVHKU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5O
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA034614; CAS 33693-04-8; PUBCHEM CID; INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N; CHEMSPIDER 33617;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
114.0662	2
142.0723	1
170.1038	999
226.167	2

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034701; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
86.0348	2
156.088	999
170.1039	1

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034702; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
156.0879	36
212.1505	999

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034703; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
86.0349	1
156.088	956
212.1506	999

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034704; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
57.0699	3
69.0083	2
86.0349	21
97.0396	2
114.0662	16
128.0568	2
156.0879	999
212.1503	69

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034705; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
57.0699	7
69.0084	47
71.0604	7
85.0507	3
86.0349	148
96.0558	1
97.0396	35
113.0822	6
114.0661	149
128.0567	21
138.0772	1
139.0613	1
156.0879	999
170.1038	1

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034706; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
57.0699	22
68.0244	10
69.0084	425
71.0604	44
85.0509	21
86.0349	595
96.0557	13
97.0397	225
113.0823	29
114.0662	595
128.0567	68
138.0777	13
139.0616	7
156.0879	999

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034707; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
57.0699	35
68.0243	31
69.0084	999
71.0604	73
85.051	41
86.0349	811
96.0555	22
97.0397	314
110.0457	2
111.03	4
113.0821	34
114.0662	658
128.0567	84
138.0772	9
139.0616	5
156.088	331

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034708; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
156.088	34
212.1506	999

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034709; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
57.0697	1
86.0347	1
156.0879	957
212.1504	999

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034710; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
57.0699	1
69.0082	2
71.0605	1
86.0349	18
97.0396	2
114.0662	12
128.0566	2
156.088	999
212.1505	70

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034711; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
57.0698	6
69.0083	42
71.0604	6
85.0509	3
86.0349	143
96.0557	1
97.0396	33
113.0821	6
114.0661	145
128.0567	17
138.0775	2
139.0614	1
156.0879	999
212.1509	3

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034712; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
57.0699	22
68.0243	7
69.0083	436
71.0604	40
85.0509	19
86.0349	622
96.0557	10
97.0396	209
110.0458	1
111.03	2
113.0822	28
114.0662	621
128.0567	74
138.0773	11
139.0613	7
156.088	999

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034713; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
57.0698	30
68.0243	35
69.0083	999
71.0603	68
85.0508	42
86.0349	734
96.0556	16
97.0396	290
110.046	2
111.0301	4
113.0821	27
114.0661	646
128.0566	64
138.0772	10
139.0612	10
156.0879	321

NAME: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.1506
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
INCHIKEY: InChIKey=OYTCZOJKXCTBHG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17N5O
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA034714; CAS 66753-07-9; PUBCHEM CID; INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N; CHEMSPIDER 4324299;
Comment: PrecursorMz=212.1506, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
86.0349	1
156.088	999
170.1037	1

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050201; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
298.1108	999

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050202; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
298.1104	999
330.1367	865

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050203; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
73.0649	12
175.1348	6
176.1435	12
202.1234	13
298.1105	999

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050204; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
73.0648	68
136.1123	40
146.0965	52
160.112	273
174.1275	141
175.1356	92
176.1433	212
188.1071	21
202.1224	676
298.1106	999

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050205; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
73.0649	78
132.0804	51
134.0965	69
136.1124	51
144.0801	26
146.0963	125
158.0961	34
159.1041	31
160.112	625
174.1276	363
175.1354	39
176.1433	231
188.1071	45
202.1225	999
298.1105	70

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050206; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
73.0648	120
120.0802	42
132.0807	180
133.0883	53
134.0963	132
144.081	108
145.0887	242
146.0964	326
158.0966	88
159.104	147
160.0751	56
160.1119	999
174.1276	611
176.1431	62
202.1225	761

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050207; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
73.0648	113
91.0539	110
117.0699	125
119.0732	87
120.0809	127
131.0729	297
132.0806	404
133.0882	148
134.0962	198
144.0805	393
145.0885	973
146.0964	550
158.0963	312
159.1045	462
160.112	999
174.1279	599
202.1232	226

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050208; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
298.1105	999
330.1367	909

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050209; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
73.0648	10
160.1118	6
202.1227	15
298.1106	999
330.138	7

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050210; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
73.0648	71
136.1122	54
144.0808	28
146.0965	40
160.1121	286
174.1276	138
175.1355	100
176.1432	219
202.1225	766
298.1105	999

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050211; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
73.0648	73
132.0808	31
134.096	32
136.1119	27
144.0806	29
145.0885	31
146.0964	135
158.0962	29
159.1046	30
160.112	578
174.1275	324
175.1354	30
176.1432	193
188.1069	44
202.1225	999
298.1107	95

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050212; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
73.0648	72
91.0539	39
120.0806	58
132.0806	206
133.0885	87
134.0963	91
144.0808	132
145.0885	191
146.0963	394
158.0967	69
159.1042	147
160.112	999
174.1277	757
176.1432	72
202.1226	791

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050213; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
73.0648	100
91.0542	57
117.07	93
119.0728	82
120.0807	131
131.0728	169
132.0807	381
133.0886	139
134.0966	102
144.0808	436
145.0885	839
146.0964	341
158.0964	193
159.1042	267
160.0756	84
160.112	999
174.1276	523
202.1226	164

NAME: Metolachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
INCHI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
INCHIKEY: InChIKey=CIGKZVUEZXGYSV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H23N1O5S1
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA050214; CAS 171118-09-5; PUBCHEM CID; INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N; CHEMSPIDER 4932269;
Comment: PrecursorMz=330.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
298.1107	999

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064301; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
59.0491	71
103.0754	999

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064302; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
59.0491	376
103.0752	999
135.1012	242

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064303; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
59.0491	845
103.0753	999
135.1017	67

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064304; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
59.0491	999
103.0753	417

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064305; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
59.0491	999
103.0753	116

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064306; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
59.0491	999
103.0753	36

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064307; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
59.0491	999

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064308; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
59.0491	371
103.0753	999
135.1016	263

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064309; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
59.0491	906
103.0753	999
135.1016	57

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064310; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
59.0491	999
103.0753	404

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064311; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
59.0491	999
103.0752	99
135.1022	10

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064312; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
59.0491	999
103.075	31

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064313; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
59.0491	999
135.101	8

NAME: Diglyme; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 135.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COCCOCCOC
INCHI: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
INCHIKEY: InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H14O3
RETENTIONTIME: 3.2
IONMODE: Positive
Links: MassBank EA064314; CAS 111-96-6; PUBCHEM CID; INCHIKEY SBZXBUIDTXKZTM-UHFFFAOYSA-N; CHEMSPIDER 13839575;
Comment: PrecursorMz=135.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
59.0492	71
103.0754	999
135.1013	1

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064401; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
138.0551	17
153.0786	6
167.0039	2
168.0654	11
170.0804	3
182.0273	5
200.0378	999
366.0711	2

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064402; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
107.073	21
122.0605	3
138.055	302
152.0705	5
153.0783	90
168.0652	17
170.0811	11
182.0273	2
185.0514	6
200.0376	999
384.082	225

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064403; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
107.073	68
122.06	43
138.055	999
152.0704	17
153.0784	255
168.0654	26
170.0809	34
185.0523	21
200.0376	705
215.0082	14
366.0736	5

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064404; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
92.0493	6
93.0572	4
94.065	3
107.0729	52
108.0441	3
122.06	50
123.0679	5
136.0394	13
138.055	999
152.0705	40
153.0784	43
167.0031	6
168.0655	11
170.0808	12
182.0271	14
185.0522	10
200.0375	306

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064405; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
92.0493	11
93.0573	13
94.0652	6
107.0729	58
108.0444	12
110.06	15
122.0601	55
123.0678	5
125.047	3
136.0393	42
138.055	999
152.0706	67
153.9958	11
154.0495	8
156.0117	4
165.012	11
167.0034	32
168.0655	8
182.0273	16
200.0377	90

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064406; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
65.0385	10
78.0339	3
92.0494	36
93.0572	23
94.0649	27
106.065	19
107.0729	74
108.0443	24
110.0061	6
110.06	81
122.06	72
123.068	6
124.0755	11
125.047	8
135.0551	4
136.0392	208
138.0549	999
139.0085	9
152.0704	105
153.9956	17
154.0497	61
156.0114	10
165.0116	16
167.0033	38
168.0648	10
182.0275	13

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064407; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 33
65.0385	30
67.0416	14
69.0334	13
78.0335	12
80.0495	26
82.0652	23
92.0494	123
93.0573	69
94.0651	71
96.0443	11
106.0651	60
107.0729	82
108.0443	67
109.052	15
110.0062	29
110.0601	233
112.0391	7
122.06	145
123.0677	14
124.0758	36
125.0468	20
136.0392	565
138.0549	999
139.0087	16
152.0705	141
153.9954	19
154.0497	180
156.0109	13
165.0112	19
167.0032	27
168.0646	10
182.0261	9
200.0383	12

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064408; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
107.0729	19
122.0599	4
138.0548	274
153.0783	86
168.0654	16
170.0809	11
185.0523	7
200.0376	999
384.0821	208

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064409; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
107.0729	55
122.06	36
138.0549	999
152.0706	15
153.0784	225
168.0652	24
170.0812	31
185.0521	14
200.0375	643
215.0084	5

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064410; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
92.0492	5
93.0573	4
94.0651	4
107.0729	53
108.0446	4
122.06	54
123.068	3
136.0395	15
138.0549	999
152.0706	38
153.0784	40
165.0113	5
167.0041	8
168.0654	9
170.0811	10
182.0269	13
185.0521	10
189.9533	4
200.0375	291
215.008	9

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064411; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 22
92.0494	12
93.0572	12
94.065	11
107.0729	61
108.0443	9
110.06	22
122.0599	57
123.0679	6
136.0392	31
138.0549	999
139.0088	7
152.0705	78
153.0784	4
153.9954	11
156.0115	3
165.0117	11
167.0036	21
168.0656	12
182.0265	13
185.0522	4
200.0374	88
215.0082	4

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064412; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
65.0384	5
80.0494	7
82.0649	6
92.0494	35
93.0572	22
94.0651	24
106.0651	18
107.0729	66
108.0443	21
110.0055	7
110.06	70
122.06	70
123.0678	11
124.0757	9
125.0476	8
136.0392	219
138.0549	999
139.0083	11
152.0705	94
153.9958	18
154.0497	66
156.0111	9
165.0117	14
167.0033	25
168.0655	16
182.027	18
185.0518	8
189.9535	4
200.0384	23

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064413; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
65.0386	25
67.0416	16
69.0333	8
78.0337	7
80.0494	26
82.0651	15
92.0494	113
93.0572	49
94.065	63
96.0443	15
106.065	59
107.0729	70
108.0443	66
109.0521	22
110.0058	31
110.06	251
112.039	6
122.0599	126
123.0677	7
124.0756	28
125.047	28
135.0551	7
136.0392	558
138.0549	999
139.0085	19
152.0705	149
153.9956	20
154.0497	165
156.0114	12
165.0116	13
167.0034	29
172.9848	8

NAME: Pantoprazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.0824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
INCHI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIKEY: InChIKey=IQPSEEYGBUAQFF-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H15F2N3O4S
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA064414; CAS 102625-70-7; CHEBI 7915; HMDB HMDB05017; KEGG C11806; PUBCHEM CID; INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N; CHEMSPIDER 4517;
Comment: PrecursorMz=384.0824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
136.0389	1
138.0548	13
139.0084	1
153.0783	3
167.0035	2
168.0653	10
170.0809	3
172.9848	1
182.0268	3
200.0376	999
366.0708	2

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064501; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
121.0643	6
215.1432	13
217.1589	1
260.2014	999
278.2113	1

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064502; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
58.0651	47
121.0644	5
260.2016	203
278.2118	999

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064503; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
58.0652	999
121.0649	124
135.0798	6
147.0809	28
152.1439	9
173.0965	6
215.1432	260
260.2012	899
278.212	676

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064504; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
58.0652	999
79.0543	9
91.0545	11
107.0857	15
121.065	333
135.0807	15
147.0806	172
152.1432	8
159.0805	43
173.0962	69
178.1224	8
215.1432	206
260.2002	69

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064505; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
58.0652	999
79.0543	28
81.0701	33
91.0545	33
93.0701	13
107.0858	20
121.065	550
132.0575	20
135.0806	32
147.0807	280
159.0807	65
161.0957	7
173.0963	97
177.1148	16
178.1227	8
183.1175	7
215.1434	39

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064506; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
58.0652	999
67.0544	6
69.0699	9
77.0386	9
79.0544	32
81.0701	47
91.0543	105
93.0696	14
105.07	13
107.0855	8
117.0696	10
119.0852	10
121.0649	665
132.0569	24
135.0805	34
144.0569	10
147.0805	223
158.0729	28
159.0804	54
161.0964	7
162.0917	13
173.0963	62
177.1148	7

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064507; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
58.0652	999
77.0387	24
78.0465	12
79.0543	47
81.07	56
91.0544	229
93.0703	10
105.0703	15
106.0414	8
107.0494	21
115.0543	35
117.0699	20
119.0859	12
121.065	679
128.062	11
129.0705	9
132.0571	38
135.0804	20
141.0703	10
144.0575	20
146.0725	6
147.0807	88
158.0728	31
159.0807	31
162.0916	28
173.096	29

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064508; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
58.0651	42
215.1434	2
260.2011	171
278.212	999

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064509; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
58.0652	999
91.0542	3
121.0649	110
147.0806	30
152.1438	6
159.0805	5
173.0963	6
215.1433	272
260.2012	946
278.2121	692

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064510; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
58.0652	999
79.0543	12
81.07	10
91.0544	11
93.07	8
107.0856	14
121.0649	340
132.057	11
135.0805	20
147.0806	189
152.1433	8
159.0805	43
161.0965	4
173.0961	56
177.115	4
178.1228	10
183.1168	6
215.1432	200
260.2007	58

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064511; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
58.0652	999
69.0698	7
77.0384	3
79.0542	27
81.0699	29
91.0543	39
93.07	17
107.0492	5
107.0856	19
119.0607	4
121.0649	546
132.0573	16
135.0806	38
144.057	5
145.0645	5
147.0806	269
152.1438	11
158.0725	9
159.0805	64
161.0964	9
163.099	11
173.0963	98
177.1149	12
178.1227	8
215.1434	40
278.2108	3

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064512; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 31
58.0652	999
67.0545	5
69.0699	7
77.0387	11
79.0543	38
81.0699	40
91.0543	102
93.07	15
105.0699	8
106.0416	6
107.0493	9
107.0856	12
115.0543	6
117.0701	10
119.0602	7
119.0857	5
121.0649	636
132.057	26
135.0805	32
141.0696	9
144.0573	15
145.0648	6
147.0806	203
155.0608	5
158.0727	25
159.0806	35
161.0963	7
162.0915	15
163.099	10
173.0963	51
177.1147	9

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064513; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 33
58.0652	999
67.0543	4
69.0699	5
77.0386	15
78.0464	7
79.0543	54
81.0699	39
91.0543	221
93.07	13
105.0699	16
106.0415	4
107.0491	14
107.0856	5
115.0543	25
117.07	20
119.0605	6
119.0856	11
121.0649	680
128.0621	9
129.0699	8
132.0571	37
135.0806	21
141.0698	10
144.0571	14
145.065	9
146.0726	6
147.0805	77
155.0606	8
158.0727	42
159.0805	26
162.0914	16
163.0992	9
173.096	22

NAME: Venlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.2115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIKEY: InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H27NO2
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA064514; CAS 93413-69-5; CHEBI 9943; HMDB HMDB05016; KEGG C07187; PUBCHEM CID; INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N; CHEMSPIDER 5454;
Comment: PrecursorMz=278.2115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
121.0647	2
215.1431	9
260.2011	999

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065201; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
92.0495	16
93.0573	865
94.0651	135
108.0444	47
109.0521	13
110.06	13
127.9562	2
156.0113	999

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065202; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
93.0573	313
94.0649	10
108.0445	20
156.0113	147
174.022	999

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065203; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
65.0385	3
68.0495	8
92.0495	49
93.0573	999
94.0652	9
108.0444	128
110.06	2
120.0559	2
127.9559	4
156.0114	325
174.022	751

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065204; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
65.0386	9
68.0495	20
78.0339	2
80.0496	1
92.0495	79
93.0573	999
94.0652	4
96.0447	5
108.0444	174
110.0601	11
125.0469	2
156.0114	139
174.0219	386

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065205; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
65.0386	27
68.0495	14
78.0336	1
79.0177	1
80.0496	1
92.0495	124
93.0573	999
94.065	4
96.0445	4
108.0444	135
109.0283	3
109.0519	2
110.0601	25
120.0555	2
125.0472	18
156.0115	23
174.022	154

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065206; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
65.0386	56
66.0465	4
68.0495	10
79.0177	1
80.0493	5
92.0494	127
93.0573	999
94.0649	3
108.0443	92
109.0281	6
109.0528	2
110.0601	25
125.0471	40
174.022	50

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065207; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
65.0386	94
66.0464	19
68.0493	3
75.0228	1
76.0308	2
80.0495	15
81.0337	3
92.0495	114
93.0573	999
94.065	2
108.0444	58
109.0286	5
109.052	2
110.0601	14
125.0472	50
174.0218	8

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065208; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
93.0573	284
94.0654	12
108.0443	19
156.0114	120
174.0219	999

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065209; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
68.0495	4
92.0495	35
93.0573	999
94.0651	9
108.0444	125
110.0599	4
127.9562	4
156.0113	317
174.0219	777

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065210; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
65.0385	9
68.0495	15
78.0337	1
79.0178	4
92.0495	78
93.0573	999
94.0649	3
96.0445	4
108.0444	155
110.0601	9
125.0472	3
127.9561	2
156.0114	131
174.0219	379

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065211; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
65.0386	20
68.0495	14
79.0178	1
92.0495	110
93.0573	999
94.0652	3
96.0443	3
108.0444	122
109.0284	4
109.0521	2
110.0601	19
120.0555	1
125.0472	18
156.0115	24
174.022	156

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065212; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
65.0386	55
66.0464	5
68.0495	8
80.0496	5
92.0495	111
93.0573	999
94.0653	2
96.0442	2
108.0444	79
109.0284	6
109.0522	1
110.0601	22
125.0471	39
156.0114	1
174.0219	41

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065213; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
65.0386	81
66.0464	17
75.0228	1
76.0309	2
78.0337	1
80.0494	12
81.0336	3
92.0495	99
93.0573	999
108.0444	55
109.0285	3
109.0525	1
110.0601	12
125.0471	48
174.0221	6

NAME: Sulfanilic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0219
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: S(c1ccc(N)cc1)(O)(=O)=O
INCHI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
INCHIKEY: InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H7NO3S
RETENTIONTIME: 0.9
IONMODE: Positive
Links: MassBank EA065214; CAS 121-57-3; CHEBI 27500; KEGG C06335; PUBCHEM CID; INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N; CHEMSPIDER 8166;
Comment: PrecursorMz=174.0219, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
92.0494	11
93.0573	871
94.0652	131
108.0444	47
109.0523	9
110.0601	14
127.9559	9
156.0114	999
174.0221	2

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065301; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
127.0543	6
128.062	999
129.0702	2
143.0491	6
145.0648	47
155.0605	28
191.0162	185

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065302; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
128.062	544
145.0652	17
191.0164	41
209.0267	999

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065303; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
103.0541	10
127.0541	2
128.062	999
129.0695	2
145.0648	20
155.0603	63
191.016	12
209.0266	95

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065304; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
103.0542	17
127.0544	2
128.062	999
144.0564	2
145.065	19
155.0604	112
195.9904	2
209.0275	3

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065305; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
103.0543	29
127.054	8
128.062	999
144.0564	4
145.0649	29
155.0603	176

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065306; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
103.0541	41
127.0541	35
128.062	999
144.0569	7
145.0649	32
155.0603	245
195.9904	4

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065307; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
102.0461	4
103.0542	36
115.0545	10
116.0624	4
126.0466	16
127.0542	98
128.062	999
145.0648	33
155.0603	252

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065308; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
128.062	593
155.0599	33
191.0159	26
195.9909	17
209.0265	999

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065309; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
103.0541	6
128.0619	999
145.0646	15
155.0602	65
191.016	14
209.0265	89

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065310; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
103.0542	15
127.054	2
128.0619	999
145.0647	16
155.0602	114

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065311; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
103.0541	24
127.0539	4
128.0619	999
144.0565	6
145.0646	25
155.0602	173

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065312; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
103.0542	32
116.0621	4
127.0542	37
128.062	999
144.0572	10
145.0648	32
155.0603	229
195.9898	6

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065313; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
102.046	5
103.0541	29
115.0541	13
126.0462	13
127.0542	93
128.0619	999
145.0646	38
155.0602	252

NAME: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 209.0267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
INCHI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
INCHIKEY: InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H8O3S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA065314; CAS 120-18-3; KEGG C16202; PUBCHEM CID; INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N; CHEMSPIDER 8113;
Comment: PrecursorMz=209.0267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
128.062	999
143.0493	6
145.0648	49
155.0603	22
191.016	177

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 35
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065701; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
126.1275	277
172.1328	15
299.1963	24
323.1956	3
335.173	97
341.2067	53
353.1889	4
371.1997	31
377.1834	999
389.21	240
407.1759	238

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 15
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065702; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
126.1273	20
425.187	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 30
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065703; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
126.1278	999
299.1955	4
335.1729	24
377.1837	98
389.212	11
407.1751	5
425.1869	286

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 45
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065704; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
126.1277	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 60
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065705; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
70.0652	2
82.0651	2
84.0805	1
95.0852	1
126.1278	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 75
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065706; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
58.0652	6
67.0539	3
69.0698	7
70.0651	19
82.065	11
83.0729	14
84.0808	8
95.0857	9
124.1119	6
126.1277	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 90
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065707; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
55.0541	5
58.0651	13
67.0543	10
68.0495	10
69.0699	23
70.0652	64
82.0652	44
83.0729	50
84.0807	25
95.0855	18
96.081	6
97.0886	7
98.0968	5
124.1122	22
126.1278	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 15
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065708; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
126.1275	20
353.1058	2
377.1844	4
425.1871	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 30
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065709; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
126.1277	999
172.1327	3
299.1968	6
305.163	3
335.1728	26
341.2077	5
377.1835	89
389.2106	13
407.1766	8
425.1869	246

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 45
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065710; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
126.1277	999
335.1738	1
353.1051	1
377.1826	1

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 60
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065711; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
69.0699	2
70.0651	4
82.0651	2
83.0729	3
84.0806	1
124.1122	2
126.1278	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 75
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065712; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
55.0542	1
58.0652	5
67.0542	2
69.0699	6
70.0651	21
82.0651	12
83.073	15
84.0808	10
95.0856	6
96.0806	2
98.0964	2
124.1121	8
126.1278	999

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 90
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065713; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
55.0542	4
58.0651	13
67.0542	8
68.0494	13
69.0699	21
70.0651	59
82.0651	44
83.0729	52
84.0807	16
95.0855	12
96.0807	4
97.0885	6
98.0964	2
124.112	21
126.1277	999
377.1831	1

NAME: Clindamycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.1871
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
INCHI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N
COLLISIONENERGY: 35
FORMULA: C18H33ClN2O5S1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA065714; CAS 18323-44-9; CHEBI 3745; KEGG C06914; PUBCHEM CID; INCHIKEY KDLRVYVGXIQJDK-NOWPCOIGSA-N; CHEMSPIDER 27005;
Comment: PrecursorMz=425.1871, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
126.1277	298
172.1331	15
299.1964	21
305.1625	15
323.1968	5
335.173	102
341.2069	55
353.1053	1
353.1889	6
371.1996	30
377.1841	999
389.2102	238
407.1762	228

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 35
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065801; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
120.0444	3
136.076	4
137.0707	2
140.071	1
162.055	5
166.0864	106
179.0815	15
208.097	246
225.1236	999
243.134	77
296.1857	112

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 15
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065802; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 16
94.065	6
120.0444	25
122.0965	3
136.0759	27
137.0712	10
138.0543	4
140.0706	6
162.0549	22
166.0865	635
179.0816	28
208.097	610
225.1235	999
226.108	30
243.1342	167
296.1857	132
313.2127	730

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 30
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065803; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 35
92.0493	6
93.0336	8
93.0568	4
94.0652	32
95.0489	2
109.0762	3
111.0442	10
112.0396	4
119.0604	7
120.0444	135
121.029	2
122.0966	16
123.0807	2
136.0758	80
137.071	61
138.055	28
139.0387	5
139.0753	12
140.0705	12
151.0872	3
156.0659	2
161.0708	8
162.0549	43
164.1066	6
166.0864	999
167.0704	17
179.0815	48
180.0656	28
183.1128	7
184.0968	4
208.0969	261
225.1236	125
226.1075	66
243.1342	19
296.1863	11

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 45
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065804; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
60.0442	5
65.0385	9
67.0543	14
68.0493	7
87.055	4
92.0495	28
93.0335	29
93.0572	12
94.0652	156
95.0491	15
109.0761	46
110.0601	8
111.044	25
112.0395	8
119.0606	10
120.0445	412
121.0281	4
122.0964	33
133.0767	3
134.0595	4
136.0757	97
137.071	208
138.055	93
139.0394	12
139.0756	13
140.0702	8
151.0864	7
161.071	18
162.055	57
166.0864	999
179.0814	25
180.0656	31
183.113	19
184.0963	7
208.0966	28
226.1073	21

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 60
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065805; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
60.0444	14
65.0385	57
67.0542	62
68.0496	23
77.0385	13
80.0495	24
82.0652	24
83.0493	12
92.0495	132
93.0336	111
93.0574	70
94.0652	593
95.049	35
108.0448	7
109.076	175
110.0599	50
111.0441	42
112.0392	8
119.0603	23
120.0444	999
122.0966	21
123.0809	8
133.0756	15
134.0606	20
136.0756	61
137.0709	410
138.055	271
138.0914	19
139.0384	12
140.0706	5
151.0863	7
154.0858	8
155.0822	8
161.0709	21
162.0551	62
166.0863	886
180.0651	15
183.1126	10

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 75
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065806; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
60.0444	14
65.0386	158
67.0542	98
68.0495	24
77.0386	33
80.0495	56
82.0652	43
83.0492	22
92.0495	268
93.0335	209
93.0573	152
94.0651	688
95.0492	28
108.0446	17
109.076	210
110.0601	130
111.0441	25
119.0602	58
120.0444	999
122.0966	11
133.0759	15
134.0602	17
137.0472	45
137.0709	238
138.055	272
138.0912	21
162.0548	25
166.0862	240

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 90
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065807; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
53.0387	14
65.0386	360
66.0464	15
67.0416	10
67.0543	175
68.0494	37
77.0387	122
80.0496	159
82.0652	133
83.049	23
92.0496	581
93.0336	299
93.0574	270
94.0652	773
95.0489	34
105.045	35
106.0653	18
108.044	20
108.0687	17
109.0761	215
110.0601	237
119.0604	78
120.0445	999
133.0761	19
134.0603	11
137.0473	94
137.0711	109
138.055	211
166.0871	41
225.1251	17

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 15
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065808; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 18
87.0551	3
94.0653	11
120.0443	28
136.0757	22
137.0707	10
138.0549	5
140.0706	6
162.0551	18
166.0864	614
167.07	4
179.0815	29
180.0657	9
208.097	582
225.1236	999
226.1074	38
243.134	162
296.1857	114
313.2123	643

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 30
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065809; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 42
60.0444	2
65.0386	3
67.0544	3
68.0495	3
92.0494	5
93.0335	10
93.057	3
94.0652	40
95.0492	3
109.0761	4
111.0441	10
112.0393	5
119.0605	4
120.0445	152
121.0283	1
122.0965	14
123.0806	1
136.0758	85
137.071	60
138.055	30
139.0388	5
139.0754	16
140.0705	10
151.0867	6
154.0866	2
156.0656	1
161.071	10
162.0551	43
164.1072	6
166.0864	999
167.0702	18
179.0816	47
180.0656	35
183.1128	10
184.0968	7
207.113	7
208.097	278
225.1234	126
226.1075	64
243.134	21
296.1858	11
313.2128	2

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 45
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065810; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 46
60.0444	4
65.0386	7
67.0542	12
68.0495	7
80.0494	2
82.0649	2
83.0491	4
87.0553	2
92.0495	21
93.0335	30
93.0572	13
94.0652	166
95.0492	12
95.0854	2
109.0761	37
110.0601	9
111.0441	25
112.0394	6
119.0606	8
120.0445	418
121.0281	3
122.0964	27
123.0804	8
133.0762	7
134.0598	3
136.0757	108
137.071	202
138.055	91
139.0388	8
139.0754	10
140.0709	7
151.0865	7
154.0863	7
155.0816	3
161.071	16
162.055	52
166.0864	999
167.0702	11
179.0815	26
180.0656	27
183.1129	24
184.0966	7
207.113	3
208.0967	40
225.126	9
226.1073	22

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 60
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065811; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 44
60.0444	6
65.0386	45
67.0542	56
68.0495	17
77.0385	9
80.0496	16
82.0651	10
83.0491	12
92.0495	123
93.0335	114
93.0573	77
94.0652	571
95.0492	29
95.0855	6
105.0699	4
108.0444	6
108.0677	4
109.0761	179
110.0601	54
111.044	42
112.0392	7
119.0603	21
120.0445	999
121.0285	6
122.0965	21
123.0803	7
126.0546	4
133.076	17
134.0598	10
136.0757	48
137.071	392
138.0549	263
138.0915	20
139.0391	14
139.0756	6
154.0863	11
155.0816	8
161.0711	17
162.0549	59
166.0864	868
179.0813	8
180.0659	14
183.1129	8
208.0969	6

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 75
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065812; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
60.0444	13
65.0386	150
67.0542	98
68.0495	19
77.0386	34
80.0495	57
82.0652	40
83.0492	15
92.0495	287
93.0335	200
93.0573	144
94.0652	687
95.0491	26
95.0855	11
105.0448	8
106.0648	6
108.0445	14
108.0685	10
109.076	185
110.0601	115
111.0439	24
119.0604	47
120.0444	999
121.0281	9
122.0964	6
126.0547	5
133.0763	7
134.0601	16
136.076	5
137.0472	57
137.071	217
138.0549	282
138.0914	17
161.0713	9
162.0549	23
166.0862	237

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 90
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065813; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 35
53.0386	11
60.0444	8
65.0386	347
66.0465	15
67.0417	10
67.0543	158
68.0495	26
77.0386	102
80.0495	138
82.0652	145
83.0491	19
92.0495	601
93.0335	303
93.0573	225
94.0652	737
95.0491	25
105.0447	33
105.0699	6
106.0652	8
108.0444	26
108.0682	22
109.0761	195
110.0601	230
111.0441	6
119.0604	96
120.0444	999
121.0283	5
126.0548	7
133.0761	6
134.0602	8
137.0472	90
137.071	103
138.055	194
138.0911	10
166.0862	45

NAME: Oseltamivir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 313.2122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 35
FORMULA: C16H28N2O4
RETENTIONTIME: 7
IONMODE: Positive
Links: MassBank EA065814; CAS 196618-13-0; CHEBI 7798; KEGG C08092; PUBCHEM CID; INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N; CHEMSPIDER 58540;
Comment: PrecursorMz=313.2122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
94.0654	1
120.0445	2
136.0757	3
137.0708	1
140.0707	1
162.055	5
166.0863	114
179.0815	11
180.0656	1
208.097	250
225.1235	999
226.1074	4
243.1339	80
296.1856	105

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 35
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065901; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
120.044	4
137.071	1
138.0551	76
162.0549	2
179.0815	9
180.0656	95
197.0924	999
198.076	15
215.1028	200
268.1545	149

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 15
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065902; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 12
94.0652	19
119.0605	3
120.0445	18
137.071	16
138.055	255
179.0812	14
180.0656	261
197.0923	999
198.0761	93
215.1027	332
268.1544	154
285.181	768

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 30
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065903; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 26
60.0443	15
67.054	5
92.0498	4
93.0335	8
94.0652	135
109.0755	4
111.0443	17
119.0603	8
120.0444	132
121.0282	8
136.0759	15
137.071	87
138.0551	999
139.0394	17
151.0864	3
153.1023	3
155.0816	7
156.0656	8
161.0713	6
162.0549	44
179.0814	39
180.0656	371
197.0921	419
198.0761	334
215.1027	157
268.1542	50

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 45
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065904; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
60.0444	25
65.0385	11
67.0542	24
68.0495	11
83.0493	6
92.0493	13
93.0335	31
94.0652	359
95.049	14
109.0763	22
110.0602	15
111.044	36
111.0922	3
119.0605	12
120.0444	296
121.0284	8
136.0757	31
137.071	222
138.0551	999
139.0387	17
155.0816	19
156.0656	34
161.0713	13
162.055	80
179.0815	18
180.0656	148
197.0925	39
198.0761	182
215.103	6

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 60
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065905; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
60.0445	28
65.0386	59
67.0543	83
68.0495	19
77.0387	19
80.0496	9
82.0651	10
83.0492	22
92.0495	55
93.0336	87
93.057	9
94.0653	873
95.0491	29
109.0522	7
109.076	82
110.0601	54
111.0441	30
119.0608	18
120.0446	659
121.0284	11
133.076	11
134.0606	15
136.0756	18
137.0711	356
138.0551	999
139.0391	12
155.0813	10
156.0656	39
161.0711	17
162.0551	59
179.0812	7
180.0658	39
198.0759	45

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 75
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065906; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
53.0387	8
60.0444	24
65.0386	133
67.0543	151
68.0495	27
77.0386	73
80.0495	38
82.0651	41
83.0493	23
92.0495	157
93.0336	179
93.0573	46
94.0652	999
95.049	37
105.0446	19
108.0444	10
109.052	11
109.0761	100
110.06	133
111.0443	13
119.0605	41
120.0444	752
121.028	12
133.0762	8
134.0597	12
137.071	201
138.055	553
156.0662	7
161.0711	8
162.055	20

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 90
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065907; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
53.0385	16
60.0445	24
65.0386	277
67.0543	241
68.0495	28
77.0386	198
80.0495	85
81.0576	7
82.0652	88
83.0492	22
92.0495	357
93.0336	251
93.0573	118
94.0652	999
95.0491	49
105.0448	72
108.0444	16
109.0523	21
109.076	89
110.0601	188
111.0436	7
119.0605	63
120.0445	630
137.071	84
138.055	212

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 15
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065908; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 15
93.0575	1
94.0651	18
120.0445	19
136.0758	2
137.071	15
138.0551	264
139.0386	2
162.0549	6
179.0814	13
180.0657	272
197.0924	999
198.0762	111
215.1028	326
268.1544	149
285.1812	768

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 30
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065909; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 31
60.0444	17
67.0542	8
68.0496	4
77.0384	3
93.0336	7
94.0652	132
95.0488	2
109.076	6
110.0602	4
111.044	18
112.0394	2
119.0604	12
120.0445	122
121.0285	10
136.0759	19
137.071	96
138.0551	999
139.039	15
151.0867	4
153.1021	4
155.0818	6
156.0655	9
161.0707	4
162.0551	52
179.0815	46
180.0656	369
197.0922	437
198.0762	335
215.1027	149
268.1544	49
285.1818	11

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 45
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065910; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 35
60.0444	22
65.0386	11
67.0543	28
68.0495	11
77.0387	8
83.0492	9
92.0496	12
93.0336	29
93.0573	2
94.0652	390
95.0492	13
108.0446	2
109.0761	21
110.0601	17
111.0441	33
111.0917	2
112.0392	2
119.0606	13
120.0445	294
121.0284	7
133.0762	7
136.0758	30
137.0711	220
138.0551	999
139.039	12
151.0868	4
155.0816	17
156.0656	39
161.0711	12
162.0551	80
179.0817	22
180.0656	149
197.0922	40
198.0762	177
215.1019	8

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 60
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065911; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
60.0444	29
65.0386	42
67.0543	83
68.0495	19
77.0385	16
80.0495	4
82.0652	12
83.0492	19
92.0495	54
93.0335	93
93.0574	9
94.0652	867
95.0492	28
108.0448	5
109.0761	77
110.0601	62
111.0442	31
112.0392	3
119.0604	18
120.0445	641
121.0284	14
133.0762	14
134.0602	14
136.0759	18
137.071	339
138.0551	999
139.0391	9
151.0872	6
155.0816	14
156.0656	35
161.0708	23
162.055	80
179.0822	3
180.0656	37
198.0761	39

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 75
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065912; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
53.0386	7
60.0444	25
65.0386	118
67.0543	161
68.0496	23
77.0386	69
80.0495	31
82.0651	32
83.0492	18
92.0496	145
93.0336	171
93.0573	42
94.0652	999
95.0492	41
105.0448	24
108.0446	14
108.068	5
109.052	6
109.0761	89
110.0601	137
111.0441	22
119.0604	41
120.0445	737
121.0284	7
134.0602	19
137.071	185
138.055	555
156.0652	9
161.0713	8
162.0551	25

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 90
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065913; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 29
53.0385	16
60.0444	26
65.0386	250
67.0543	220
68.0495	26
77.0386	172
80.0495	67
81.0574	4
82.0652	75
83.0492	17
92.0495	321
93.0336	253
93.0573	119
94.0652	999
95.0492	48
105.0448	55
108.0444	15
108.0682	12
109.0522	15
109.0761	83
110.0601	177
119.0604	58
120.0445	675
121.0283	6
133.0763	6
134.0602	11
137.071	72
138.055	215
162.0556	4

NAME: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.1809
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 35
FORMULA: C14H24N2O4
RETENTIONTIME: 5.1
IONMODE: Positive
Links: MassBank EA065914; CAS 187227-45-8; PUBCHEM CID; INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N; CHEMSPIDER 395929;
Comment: PrecursorMz=285.1809, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
94.0653	2
120.0444	4
137.0708	2
138.0551	68
162.0551	2
179.0816	8
180.0657	95
197.0923	999
198.0761	17
215.1029	196
268.1545	152

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066001; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
175.1117	13
185.0955	1
203.1066	3
227.1794	2
255.1747	999

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066002; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
197.1329	2
212.1562	1
273.1852	999

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066003; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
175.1117	1
225.1244	1
255.1741	135
273.185	999

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066004; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
157.101	15
175.1116	28
185.0959	15
203.1062	9
212.1553	4
227.1792	29
239.1429	2
240.1506	74
245.1546	3
255.1742	999
273.1845	392

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066005; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 22
129.0697	23
131.0858	4
133.1013	7
142.0776	6
143.0859	8
157.1012	187
171.117	9
175.1119	38
185.0961	127
197.1322	26
198.1397	7
203.1067	18
211.1122	9
212.1558	192
213.1634	7
225.1273	247
226.1348	21
227.1794	128
240.1509	488
245.1529	12
255.1742	999
273.185	39

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066006; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
91.0542	11
115.0537	7
117.07	12
128.062	15
129.0699	153
131.085	12
133.1014	14
142.0777	52
143.0854	27
156.0932	8
157.0642	37
157.1012	315
169.1015	12
170.1084	9
171.1166	21
175.1109	17
182.1082	11
183.1167	34
185.0961	110
197.1324	375
198.1404	27
210.1046	20
211.1118	62
212.1559	489
225.1273	999
226.136	16
227.1791	81
239.1424	8
240.1507	330
255.1742	231

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066007; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 35
91.054	17
115.0543	28
117.0697	19
128.062	57
129.0699	274
131.0859	16
133.1008	10
141.0697	41
142.0777	170
143.0856	32
155.0856	123
156.0934	49
157.0644	42
157.1012	225
167.0848	31
168.0933	37
169.1011	96
170.109	16
171.1169	26
182.109	166
183.0796	23
183.117	98
185.0959	45
195.0801	13
197.1325	999
198.1405	16
210.1039	131
211.1118	52
212.1559	241
215.1068	17
225.1274	977
227.1797	9
239.1421	11
240.1513	64
245.1543	8

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066008; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
157.101	1
197.1331	1
255.1746	2
273.185	999

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066009; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
175.1114	2
197.1333	3
255.1742	134
273.185	999

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066010; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
157.101	16
175.1117	30
185.0961	15
203.1065	10
212.1564	6
226.1352	15
227.1794	29
240.1507	70
245.1528	4
255.1744	999
273.1846	388

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066011; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
129.0696	20
131.0855	6
133.101	5
142.0776	8
143.0854	6
147.08	5
157.0647	13
157.101	210
171.1167	8
175.1117	31
185.0959	112
197.1324	25
198.1405	11
203.1063	23
211.1116	27
212.1558	187
213.1635	6
225.1272	259
226.1351	54
227.1793	126
239.1435	8
240.1507	463
245.1532	15
255.1742	999
273.1848	42

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066012; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 32
117.07	10
128.0622	14
129.0698	145
131.0855	11
142.0776	69
143.0854	22
155.0856	11
156.0931	9
157.0645	40
157.1011	315
169.1012	13
170.1089	14
171.1166	29
175.1119	17
182.1084	15
183.081	9
183.1167	55
185.096	117
197.1324	375
198.1401	41
210.1042	16
211.1117	99
212.1559	444
213.1641	9
215.1066	9
225.1273	999
226.1355	29
227.1792	78
239.1431	9
240.1507	328
245.1533	8
255.1739	217

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066013; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
91.0542	27
115.0542	28
117.0698	19
128.0621	43
129.0699	260
131.0856	15
133.1011	10
141.07	49
142.0777	130
143.0855	36
147.0802	6
155.0856	138
156.0934	45
157.0648	30
157.1012	217
167.0856	28
168.0932	36
169.1012	84
170.109	10
171.1168	16
182.109	121
183.0803	17
183.1168	161
185.0962	16
195.0804	10
197.1326	999
198.1404	23
210.1039	132
211.1117	104
212.1559	239
215.1066	12
225.1274	909
226.1355	7
227.1797	15
239.143	10
240.1508	62
255.1746	11

NAME: Galaxolidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
INCHI: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
INCHIKEY: InChIKey=PGMHPYRIXBRRQD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H24O2
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA066014; CAS 256393-37-0; PUBCHEM CID; INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N; CHEMSPIDER 28290252;
Comment: PrecursorMz=273.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
157.1008	1
175.1118	14
197.1329	1
203.1069	2
225.1236	2
227.1793	3
240.1507	1
255.1745	999

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 35
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066101; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 53
91.0539	13
93.0698	20
97.0646	12
105.0698	29
107.0856	19
117.0695	2
119.0854	11
121.0648	50
121.1011	80
123.0807	7
123.117	4
129.07	5
131.0854	39
133.0651	4
133.1013	27
135.0804	74
135.1167	8
137.0966	6
145.1012	125
147.0804	28
147.1169	24
149.0961	357
159.0804	27
161.0961	39
161.1327	7
163.1116	52
171.0796	8
171.1168	63
173.096	31
175.0749	5
175.1122	10
177.1269	10
185.096	134
187.1116	42
189.1273	54
197.0958	14
199.1111	15
201.1273	115
209.0967	8
211.1121	11
215.1073	13
223.1118	35
227.1429	12
237.1273	44
239.1427	53
251.143	24
253.1584	39
255.1379	22
255.1739	14
261.1641	17
264.1499	3
279.1744	999
297.185	4

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 15
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066102; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 16
91.0545	2
93.0697	3
107.0853	2
121.0649	3
121.1012	10
131.0857	2
133.1013	2
135.0811	3
145.1011	7
149.0963	31
171.1165	3
185.0959	3
189.1273	4
201.1274	2
279.1746	82
297.1854	999

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 30
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066103; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 43
67.0544	6
79.0543	55
81.07	14
91.0538	19
93.0699	188
95.0851	8
97.0647	29
105.0699	79
107.0855	45
119.0852	14
121.0649	131
121.1012	323
129.0705	8
131.0855	76
133.0646	10
133.1008	28
135.0805	127
135.1173	17
137.0959	9
145.1011	139
147.0804	87
147.117	43
149.0961	603
159.0805	25
161.0959	42
163.1117	66
171.0807	10
171.1166	70
173.0959	35
175.0746	13
177.1269	12
185.096	82
187.1112	34
189.1276	70
199.1116	20
201.1279	30
209.0961	9
237.1269	34
239.1431	69
253.1583	62
255.1743	19
279.1743	448
297.1848	999

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 45
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066104; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 54
67.0542	41
77.0387	24
79.0542	316
81.0699	66
91.0544	95
93.0699	766
95.0855	62
97.0648	132
105.07	377
107.049	22
107.0856	318
109.0651	30
109.1007	15
119.0856	95
121.0649	683
121.1012	999
123.0808	35
129.0698	55
131.0856	204
133.0647	71
133.1013	84
135.0804	317
135.1168	60
137.0954	17
143.085	61
145.0646	84
145.1013	284
147.0805	366
147.117	103
149.0961	843
159.0802	124
161.0961	158
163.1117	103
171.0803	48
171.1168	133
173.096	125
175.1113	22
185.096	232
187.1114	79
189.1276	50
197.0965	37
199.1115	61
201.1283	34
209.0968	23
211.1111	51
223.1113	83
225.1284	23
237.1275	67
239.1427	90
251.1425	46
253.1591	69
255.1755	20
264.1503	22
279.1741	231

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 60
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066105; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 44
67.0543	44
77.0389	40
79.0543	458
81.07	68
91.0543	294
93.0699	999
95.0487	20
95.0854	107
97.0648	133
105.07	558
107.0495	34
107.0856	486
109.0651	42
117.0699	96
119.0855	231
121.0649	923
121.1012	728
123.0807	29
129.0701	84
130.0783	34
131.0856	225
132.0565	31
133.0651	50
133.1013	80
135.0805	352
135.1173	33
143.0858	67
145.0648	87
145.1013	238
147.0805	400
147.1174	57
149.0962	418
157.1014	33
159.0803	132
161.096	130
163.1125	30
171.0809	68
171.1177	39
173.0963	102
185.0964	178
187.1116	42
199.1116	48
211.1108	36
223.1122	52

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 75
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066106; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
67.0542	73
77.0386	101
79.0542	620
81.0698	101
91.0542	534
93.0698	999
95.0855	64
97.0647	89
105.0698	664
107.0495	37
107.0855	438
109.0645	28
109.1015	25
115.0542	52
117.0698	106
119.0855	215
121.0647	743
121.1011	281
129.0696	86
130.0778	42
131.0854	121
132.057	92
133.0646	31
133.1012	30
135.0804	199
143.0852	54
145.0645	72
145.1011	108
147.0805	171
149.0961	140
159.0803	93
161.0955	63
165.0699	25
171.08	57
173.0958	35
185.0963	105
209.0965	32

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 90
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066107; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 35
53.0386	38
67.0542	113
77.0385	235
79.0542	774
81.0699	83
91.0542	999
93.0699	748
95.0855	52
97.0647	48
103.0541	117
105.0699	804
107.0855	250
115.0542	159
116.0621	46
117.0701	135
119.06	36
119.0855	188
121.0647	659
121.1016	76
128.0619	103
129.0699	134
130.0777	63
131.0857	106
132.0571	128
135.0805	105
141.0695	62
142.0774	68
143.0856	54
145.0645	87
145.101	49
146.0727	55
147.0802	73
158.0727	85
159.0806	47
165.0703	44

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 15
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066108; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 14
93.0698	3
105.0699	2
121.0646	5
121.101	11
131.0855	4
135.0802	5
145.1009	5
149.0959	30
163.1116	5
185.0955	2
189.1272	3
239.1422	2
279.174	71
297.185	999

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 30
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066109; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 48
79.0543	58
81.07	17
91.0544	20
93.0699	181
97.0649	38
105.0699	62
107.0854	54
119.0855	21
121.0648	156
121.1011	311
123.0804	14
131.0856	56
133.0649	8
133.1011	39
135.0804	113
135.1168	11
137.0964	10
145.0644	19
145.1011	120
147.0803	93
147.1167	31
149.0961	568
159.0806	15
161.0961	44
161.1324	11
163.1116	57
171.1168	66
173.0962	32
175.1116	8
177.1275	17
185.0959	83
187.1118	28
189.1274	53
197.0956	10
199.1109	14
201.127	26
209.0961	9
211.112	13
223.112	22
225.1277	11
227.1432	9
237.1267	25
239.143	51
251.1429	12
253.1586	38
255.1741	28
279.1743	458
297.1848	999

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 45
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066110; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 52
67.0542	36
77.0384	29
79.0542	314
81.07	61
91.0542	113
93.0699	879
95.0855	59
97.0648	177
105.0699	433
107.0854	361
109.0649	48
119.0856	123
121.0648	736
121.1011	935
123.0807	30
129.0696	46
131.0855	247
133.0648	44
133.1012	86
135.0803	440
135.1166	73
143.0856	67
145.0647	74
145.1012	339
147.0804	406
147.1168	123
149.096	999
157.1015	35
159.0803	168
161.096	186
163.1116	132
171.0802	63
171.1169	150
173.0961	148
175.0749	44
185.0959	249
187.1114	131
189.1275	55
197.0959	46
199.1118	78
201.1277	26
209.0951	35
211.1114	58
223.1117	89
225.1272	30
237.1275	51
239.1427	87
251.1427	37
253.1587	108
264.1514	40
279.1742	266
297.1845	111

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 60
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066111; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 44
67.0542	49
77.0386	35
79.0542	456
81.0699	83
91.0542	285
93.0699	999
95.0855	57
97.0649	146
105.0699	536
107.0855	495
109.0648	58
117.0701	78
119.0854	185
121.0648	867
121.1011	645
129.0699	83
130.0775	36
131.0856	272
132.0567	54
133.0648	61
133.1013	80
135.0804	331
135.1167	44
143.0855	77
145.0645	106
145.1012	262
147.0804	302
147.1168	45
149.0961	375
157.1017	45
159.0804	150
161.096	118
171.0805	49
171.1173	51
173.0959	111
175.0752	42
175.1118	23
185.0961	127
197.096	63
199.1118	41
209.0966	73
211.1115	54
223.1126	43
237.1272	54

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 75
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066112; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 41
67.0542	67
77.0386	64
79.0542	664
81.0699	119
91.0542	526
93.0699	999
95.0855	93
97.0648	71
103.0543	35
105.0447	34
105.0699	676
107.0491	47
107.0855	542
109.0648	42
115.0541	41
117.07	114
119.0855	231
121.0648	923
121.1011	296
128.0618	52
129.0699	140
130.0779	78
131.0855	207
132.0569	106
133.1011	54
135.0803	191
141.0702	43
143.0855	86
145.0649	73
145.1013	112
146.0728	58
147.0805	212
149.096	104
159.0802	100
161.0957	45
171.0811	67
171.1166	41
173.096	78
185.0958	93
197.0955	37
211.1115	36

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 90
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066113; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 41
53.0385	36
67.0542	122
77.0386	231
79.0542	830
81.0699	127
91.0542	999
93.0699	821
95.0491	51
95.0855	43
97.0646	75
103.0543	98
105.0446	51
105.0699	698
107.0492	84
107.0855	279
109.0649	30
115.0542	168
116.0621	64
117.07	161
119.0605	52
119.0855	223
121.0648	641
121.1012	111
128.0621	110
129.0698	106
130.0777	80
131.0856	94
132.057	104
133.0647	39
135.0803	69
141.0699	56
142.0775	37
143.0853	63
145.0648	65
145.1012	40
146.0724	56
147.0804	35
149.096	41
158.0726	80
159.0807	42
165.0698	33

NAME: Exemestane; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.1849
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
INCHI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
INCHIKEY: InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N
COLLISIONENERGY: 35
FORMULA: C20H24O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA066114; CAS 107868-30-4; KEGG C08162; PUBCHEM CID; INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N; CHEMSPIDER 54278;
Comment: PrecursorMz=297.1849, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 47
91.0543	9
93.0699	19
97.0648	13
105.0699	26
107.0854	21
121.0648	43
121.1012	80
123.1167	5
131.0854	33
133.0651	4
133.1011	25
135.0804	60
137.096	8
145.0651	6
145.1011	118
147.0804	24
147.1166	21
149.096	345
159.0804	24
161.096	34
161.1324	7
163.1117	63
171.0801	10
171.1167	54
173.0961	27
175.1117	12
177.1271	7
185.0959	120
187.1117	26
189.1273	60
197.0964	7
199.1115	12
201.1273	106
209.0959	7
211.1112	9
215.1066	8
223.1117	28
225.1273	8
227.1429	12
237.1272	35
239.1429	56
251.1431	24
253.1584	26
255.1377	20
255.1741	14
261.1631	9
279.1743	999

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066301; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
112.0556	6
216.0122	6
234.0233	999

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066302; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
216.0126	14
234.0231	371
276.0703	999

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066303; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
112.0557	274
124.0559	11
152.0504	39
154.0662	43
216.0124	148
234.023	999
276.0699	161

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066304; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
59.0128	14
109.0448	27
112.0558	999
124.0557	112
135.048	42
152.0506	148
154.0663	65
216.0124	330
234.0232	271

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066305; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
109.0448	61
112.0557	999
124.0557	281
135.0478	210
154.0663	20
216.0121	112

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066306; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
92.0496	39
97.0452	36
109.0452	97
112.0558	999
123.035	26
124.0557	363
135.048	341
152.0507	32
216.012	19

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066307; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
92.0494	151
97.0446	110
109.0448	171
112.0557	999
123.0354	134
124.0557	480
135.0479	481

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066308; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
112.0558	9
216.0128	12
234.023	381
276.07	999

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066309; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
112.0557	270
152.0507	29
154.0663	34
216.0125	129
234.0231	999
276.07	167

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066310; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
59.0127	18
109.0448	23
112.0557	999
124.0557	149
135.0478	51
152.0506	181
154.0662	85
216.0125	358
234.023	314

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066311; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
109.0448	43
112.0558	999
124.0557	290
135.0479	256
152.0505	92
216.012	116
234.0237	29

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066312; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
92.0495	48
97.0447	36
109.0449	65
112.0557	999
124.0557	331
135.0479	332

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066313; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
79.0177	33
79.0182	34
92.0495	157
97.0448	179
109.0448	163
112.0557	999
123.0352	125
124.0556	405
135.0478	420

NAME: Flufenacet ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 276.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
INCHI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
INCHIKEY: InChIKey=SZCMHDLOUVZYST-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H14F1NO4S1
RETENTIONTIME: 6
IONMODE: Positive
Links: MassBank EA066314; PUBCHEM CID; INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N; CHEMSPIDER 17340103;
Comment: PrecursorMz=276.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
234.023	999

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066401; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
110.0401	6
138.0351	262
180.0822	999
184.0405	831

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066402; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
110.0401	66
138.035	697
180.0821	625
184.0405	643
226.0874	999

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066403; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
95.0287	2
110.0401	397
122.04	4
138.0351	999
156.046	2
180.0821	189
184.0406	271
226.0875	36

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066404; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
83.0291	5
95.0294	1
110.0401	750
122.0401	12
138.035	999
152.0877	1
156.0461	1
180.0821	16
184.0404	22

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066405; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
83.0292	15
95.0292	1
110.0401	999
112.0562	1
122.0401	13
123.0354	11
138.0351	405
156.0454	1

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066406; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
83.0292	34
95.0289	3
110.0401	999
111.0476	1
112.0553	1
122.0399	6
123.0353	39
138.035	88

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066407; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
57.0134	1
75.0229	2
83.0291	125
95.029	9
110.04	999
111.0479	3
112.0555	2
113.0397	5
122.0402	2
123.0353	93
138.035	16

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066408; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
110.0401	54
138.035	708
180.082	668
184.0405	614
226.0874	999

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066409; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
83.0293	1
110.0401	412
122.0398	4
138.035	999
156.0458	1
180.082	200
184.0405	262
226.0874	32

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066410; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
83.0291	3
95.0287	1
110.0401	735
122.0401	12
123.0357	1
138.035	999
152.0872	1
156.0455	1
180.0818	13
184.0405	24

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066411; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
83.0292	12
110.04	999
112.0555	1
122.04	13
123.0353	10
138.035	412

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066412; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
83.0292	30
95.0289	2
110.0401	999
112.0559	1
113.04	1
122.04	6
123.0354	37
138.035	89

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066413; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
57.0134	1
75.023	2
83.0292	119
95.0292	8
110.0401	999
111.0481	3
112.0557	1
113.0398	4
122.04	2
123.0353	91
138.035	21

NAME: Flufenacet OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0874
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
INCHI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=FFKNXXCOXIZLJD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H12F1N1O3
RETENTIONTIME: 6.2
IONMODE: Positive
Links: MassBank EA066414; CAS 201668-31-7; PUBCHEM CID; INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N; CHEMSPIDER 17340100;
Comment: PrecursorMz=226.0874, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
110.0403	4
138.0351	261
180.0822	999
184.0405	742

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066501; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
94.065	5
136.0757	5
198.0222	7
216.0326	999

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066502; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
94.065	8
136.0756	5
198.022	7
216.0327	353
258.0798	999

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066503; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
94.0653	183
106.065	6
118.0656	2
120.0446	5
134.0602	27
136.0758	101
156.0117	1
176.1069	5
198.0222	110
216.0328	999
240.0692	6
258.0796	192

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066504; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
59.0127	16
77.0386	4
91.0544	7
94.0653	999
104.0494	3
106.0652	117
117.0573	37
118.0652	29
120.0444	59
122.9747	13
134.0601	175
135.0679	6
136.0757	255
156.0111	6
159.1041	5
176.1069	4
198.0221	376
216.0324	441
240.0693	7

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066505; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
59.0127	16
77.0386	10
79.0542	8
91.0542	17
92.0496	5
93.0578	5
94.0652	999
104.0496	11
106.0651	291
117.0573	181
118.0651	63
120.0444	70
122.9746	11
134.06	110
135.0679	8
136.0757	74
144.0802	3
159.1044	8
198.0219	151
216.0328	30

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066506; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
53.0386	3
59.0129	8
77.0386	35
79.0543	33
91.0543	32
92.0497	14
92.0622	12
93.0576	14
94.0652	999
104.0496	9
105.0446	14
106.0652	420
116.0485	2
117.0573	322
118.0652	66
120.0444	71
134.0602	49
135.0679	9
136.0753	11
144.0814	4
198.0223	31

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066507; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
53.0386	12
59.0127	6
77.0386	134
79.0542	82
91.0542	60
92.0494	20
92.0619	18
93.0572	23
94.0651	999
105.0447	69
106.0651	477
116.0484	5
117.0573	340
118.0652	45
120.0444	59
134.0601	26

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066508; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
94.0655	9
136.0756	6
198.0219	9
216.0326	364
258.0796	999

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066509; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
59.013	1
94.0651	177
106.0653	7
117.0574	2
118.0648	3
120.0444	5
134.0599	27
136.0756	94
176.1069	5
198.0218	99
216.0326	999
240.0688	4
258.0793	175

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066510; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
59.0127	9
94.0652	999
106.0651	108
117.0572	28
118.065	33
120.0443	47
134.06	174
135.0676	5
136.0756	219
159.1041	5
198.0219	343
216.0324	412
240.0689	5

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066511; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
59.0128	12
77.0384	11
79.0544	5
91.0542	18
94.0652	999
104.0493	12
106.0651	280
117.0573	165
118.0652	54
120.0444	52
122.9745	11
134.06	97
135.0677	11
136.0757	71
198.0219	147
216.0317	27

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066512; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
59.0129	12
77.0385	29
79.0542	32
91.0542	30
92.0497	14
94.0651	999
104.0496	10
105.0448	12
106.0651	420
117.0572	304
118.065	68
120.0443	65
134.0599	57
135.0676	10
136.0757	10
198.0214	30

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066513; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
53.0386	16
77.0386	129
79.0542	67
91.0543	41
92.0497	20
92.0619	20
93.057	19
94.0652	999
105.0448	74
106.0651	449
117.0573	329
118.0651	61
120.0443	69
134.0603	21

NAME: Propachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 258.0795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
INCHI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=BFSZJLBDHMMCAH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H15N1O4S1
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA066514; CAS 123732-85-4; PUBCHEM CID; INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N; CHEMSPIDER 17340099;
Comment: PrecursorMz=258.0795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
94.0649	3
136.0759	3
198.0219	8
216.0325	999

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066601; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
77.0382	10
92.0496	7
120.0445	536
162.0916	999
166.0501	866

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066602; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
77.0385	17
92.0494	63
120.0444	999
162.0913	563
166.0498	622
208.0967	842

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066603; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
77.0385	41
92.0495	258
105.0444	7
120.0444	999
162.0913	132
166.0498	240
208.0968	35

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066604; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
65.0384	9
77.0386	57
92.0495	382
105.0446	10
120.0444	999
162.0915	17
166.0499	30

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066605; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
53.0385	10
65.0385	26
77.0385	169
92.0494	681
95.0492	13
105.0446	42
120.0443	999

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066606; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
53.0385	37
65.0386	74
77.0386	486
92.0495	999
95.0494	73
105.0447	151
120.0444	623

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066607; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
53.0385	77
65.0385	94
77.0385	890
92.0494	999
95.0491	106
105.0447	303
120.0443	231

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066608; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
77.0386	13
92.0494	76
120.0444	999
162.0913	512
166.0498	591
208.0967	794

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066609; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
77.0386	31
92.0495	242
120.0444	999
162.0913	105
166.0498	225
208.0962	30

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066610; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
65.0386	5
77.0385	57
92.0495	354
95.0491	7
105.0448	11
120.0444	999
162.092	13
166.05	29

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066611; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
65.0386	31
77.0385	160
92.0494	679
105.0447	56
120.0443	999

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066612; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
53.0385	35
65.0385	51
77.0386	484
92.0494	999
95.0491	69
105.0447	173
120.0444	711

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066613; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
53.0385	58
65.0385	59
77.0385	999
92.0494	989
95.049	97
105.0446	372
120.0443	204

NAME: Propachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 208.0968
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
INCHI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
INCHIKEY: InChIKey=HYHJOUPYTUBFIX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H13N1O3
RETENTIONTIME: 5.6
IONMODE: Positive
Links: MassBank EA066614; CAS 70628-36-3; PUBCHEM CID; INCHIKEY HYHJOUPYTUBFIX-UHFFFAOYSA-N; CHEMSPIDER 136883;
Comment: PrecursorMz=208.0968, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
120.0443	551
162.0913	999
166.0498	976

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066701; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
69.0084	16
71.0603	14
82.04	6
83.0238	6
85.0761	33
96.0557	15
97.0397	33
100.0506	15
110.0713	37
114.0663	490
124.087	219
127.0975	5
128.0819	232
142.0726	6
142.0976	42
166.1084	14
170.1038	335
198.1352	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066702; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
198.1352	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066703; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
96.0555	1
114.0667	1
124.087	4
128.082	2
170.1039	3
198.1351	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066704; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
57.0446	6
68.0243	8
69.0084	9
71.0604	11
85.0761	10
96.0557	22
97.0395	6
100.0506	17
110.0715	2
114.0663	36
124.087	88
128.0819	86
142.0973	3
166.1087	9
170.1037	53
173.0218	1
196.1202	1
198.1351	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066705; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
57.0446	47
58.0287	5
68.0243	118
69.0083	103
71.0604	114
75.0551	4
82.0399	5
83.024	9
85.076	79
86.0347	5
96.0556	199
97.0396	43
100.0506	234
103.0868	6
110.0714	9
114.0662	178
124.0869	428
128.0819	512
141.1139	3
142.0725	19
142.0975	10
153.077	7
166.1088	45
170.1036	208
196.1196	8
198.1349	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066706; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
57.0447	162
58.0287	30
68.0243	631
69.0084	303
71.0604	322
75.0554	19
82.0398	24
83.024	37
85.0761	123
86.0348	33
96.0557	537
97.0397	82
100.0506	999
110.071	15
113.0819	9
114.0663	221
124.087	514
128.0819	687
138.0779	13
142.0723	49
153.0778	8
166.1088	42
170.1037	175
198.1348	266

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066707; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
57.0447	196
58.0287	72
68.0243	880
69.0083	300
71.0604	296
75.0553	30
82.0401	19
83.0241	31
85.076	79
86.0349	32
96.0556	374
97.0396	38
100.0506	999
114.0662	73
124.0869	174
128.0818	236
138.0771	8
142.0721	27
170.1039	41

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066708; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
183.1115	1
198.135	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066709; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
114.0663	2
124.087	3
128.082	2
170.1036	2
183.1106	1
198.135	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066710; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
57.0446	4
68.0243	8
69.0083	12
71.0603	12
82.0397	1
83.024	1
85.076	11
96.0557	24
97.0397	7
100.0506	13
103.0868	1
110.0713	3
114.0662	38
124.087	88
128.0819	91
142.0725	1
142.0974	2
166.1087	10
170.1037	53
183.1123	1
196.1201	1
198.135	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066711; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
57.0447	42
58.0286	4
68.0243	115
69.0083	98
71.0604	106
75.0554	8
82.0399	7
83.0241	13
85.076	69
86.0351	4
96.0556	193
97.0396	47
99.0916	2
100.0506	220
103.0864	4
110.0713	12
114.0662	158
124.087	428
128.0819	518
138.0774	3
141.1138	4
142.0724	22
142.0975	11
153.0771	4
166.1087	49
170.1036	188
183.1117	3
196.1194	12
198.135	999

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066712; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 27
57.0447	158
58.0287	35
68.0243	608
69.0083	313
71.0604	326
75.0552	34
82.04	16
83.024	34
85.076	116
86.0349	30
96.0556	548
97.0396	79
100.0506	999
103.0865	8
110.0712	9
113.0822	11
114.0662	207
124.0869	542
128.0819	685
138.0777	8
142.0723	50
142.0976	12
153.0769	5
166.1089	32
170.1036	182
196.1193	9
198.135	292

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066713; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
57.0447	194
58.0287	47
68.0243	877
69.0083	278
71.0604	297
75.0553	26
82.04	15
83.024	38
85.076	57
86.0349	27
96.0556	382
97.0396	41
100.0506	999
113.0822	7
114.0662	75
124.0869	145
128.0818	200
138.0774	6
142.0723	23
170.1036	36
198.1347	16

NAME: Simeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 198.1349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NCC
INCHI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H15N5O1
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA066714; CAS 673-04-1; CHEBI 30264; PUBCHEM CID; INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N; CHEMSPIDER 12133;
Comment: PrecursorMz=198.1349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 22
57.0447	2
68.0243	3
69.0083	12
71.0604	12
82.04	6
83.024	6
85.076	34
96.0556	12
97.0396	31
99.0915	1
100.0505	12
110.0713	35
114.0662	467
124.087	219
127.098	1
128.0819	238
141.1134	5
142.0724	6
142.0975	41
166.1087	13
170.1037	312
198.135	999

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066801; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
69.0084	4
71.0604	3
86.0349	4
97.0396	11
99.0916	3
113.0821	10
114.0662	999
124.0871	3
139.0617	1
141.0766	2
141.1135	3
142.0979	2
156.088	37
166.1086	2
167.0931	3
184.1194	12

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066802; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
184.1193	999

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066803; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
97.0393	1
114.0662	26
156.0883	1
184.1193	999

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066804; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
69.0084	17
71.0605	10
86.0352	2
97.0398	19
113.0824	2
114.0662	392
124.0871	4
141.1137	2
142.0975	1
156.0881	14
166.1088	2
184.1194	999

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066805; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
68.0244	3
69.0084	151
71.0604	39
86.035	16
96.0557	9
97.0397	98
113.0821	10
114.0662	999
124.0871	12
139.0615	3
141.1133	6
142.0976	3
156.0881	37
166.1087	5
167.0924	2
184.1193	496

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066806; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
68.0243	13
69.0084	446
71.0604	75
86.0349	49
96.0557	18
97.0397	165
113.0821	14
114.0662	999
124.087	14
139.0613	5
141.1135	4
142.0977	3
156.088	28
184.1193	115

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066807; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
68.0243	37
69.0083	999
71.0604	88
86.0349	117
96.0557	24
97.0396	179
113.0821	19
114.0661	776
124.0869	8
128.0569	4
139.0614	5
156.0882	14

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066808; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
184.1194	999

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066809; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
114.0662	23
156.088	1
184.1193	999

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066810; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
69.0083	15
71.0603	6
86.0348	2
96.0555	1
97.0396	17
113.0821	2
114.0661	382
124.0869	3
141.1133	1
142.0976	1
156.088	13
166.1088	2
167.0922	1
184.1192	999

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066811; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
68.0243	2
69.0084	148
71.0604	35
86.0349	14
96.0556	8
97.0396	95
99.0918	1
113.0822	10
114.0662	999
124.0869	15
128.0565	1
139.0614	2
141.1135	6
142.0974	3
156.088	35
166.1087	5
167.0927	4
182.1035	1
184.1193	497

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066812; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
68.0243	13
69.0084	458
71.0604	65
86.0349	47
96.0557	15
97.0396	170
113.0821	12
114.0662	999
124.087	12
139.0616	5
141.1132	2
142.0976	2
156.088	24
166.1086	3
184.1194	107

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066813; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
68.0243	29
69.0083	999
71.0604	81
86.0349	111
96.0556	22
97.0396	174
113.082	15
114.0661	740
124.0868	9
128.0565	2
139.0614	4
141.1128	1
156.0878	11
184.1191	13

NAME: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1nc(NCC)nc(NCC)n1
INCHI: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
INCHIKEY: InChIKey=YQIXRXMOJFQVBV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H13N5O
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA066814; CAS 2599-11-3; PUBCHEM CID; INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N; CHEMSPIDER 16505;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
69.0083	5
71.0603	3
86.0349	2
96.0555	1
97.0396	11
99.0917	2
113.082	8
114.0661	999
124.0868	2
139.0617	1
141.077	2
141.1134	3
142.0973	1
156.0879	34
166.1086	3
167.0926	3
184.1193	6

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066901; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
85.0762	2
96.0556	6
100.0502	6
114.0662	18
142.0724	12
152.1181	5
170.1039	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066902; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
226.1664	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066903; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
96.0559	1
170.1038	91
226.1666	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066904; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
57.0446	3
68.0243	15
69.0083	3
75.0554	9
85.0759	4
86.0351	2
96.0556	28
97.0396	2
100.0505	33
114.0663	25
128.082	14
142.0724	33
152.1181	2
170.1038	985
198.1352	2
226.1662	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066905; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
57.0448	25
68.0244	55
69.0083	39
71.0603	17
75.0553	58
85.0761	28
86.0349	36
96.0557	60
97.0394	19
100.0506	132
114.0662	87
128.0819	79
138.0776	12
142.0724	115
170.1037	999
226.1665	192

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066906; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
57.0447	163
57.0697	14
58.0287	21
68.0244	229
69.0084	297
71.0605	104
75.0554	299
82.0399	22
83.0244	21
85.0761	110
86.0349	182
96.0557	196
97.0397	93
99.0664	20
100.0506	618
114.0663	275
128.0819	233
138.0779	44
142.0724	358
170.1038	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066907; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
57.0447	306
58.0287	74
68.0243	553
69.0084	548
71.0604	146
75.0553	419
82.0399	48
83.024	65
85.0761	116
86.0349	296
96.0556	247
97.0396	90
99.0661	57
100.0505	999
114.0662	213
128.0819	216
138.0781	35
142.0723	282
168.088	19
170.1037	304
196.1198	27

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066908; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
173.1143	2
226.1665	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066909; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
100.0505	1
170.1037	88
226.1664	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066910; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
57.0448	3
68.0244	12
69.0083	4
71.0604	2
75.0554	7
85.076	4
86.035	4
96.0557	25
97.0397	2
100.0506	32
114.0662	25
128.0819	15
138.0775	3
142.0725	28
152.1185	3
170.1039	960
198.1353	4
226.1665	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066911; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
57.0447	22
57.0699	7
58.0288	3
68.0244	52
69.0084	39
71.0604	19
75.0553	57
82.0399	3
83.0241	8
85.0761	26
86.0349	32
96.0557	58
97.0397	25
99.0664	2
100.0506	135
113.0822	3
114.0662	100
128.0819	73
138.0775	14
142.0724	134
168.0881	6
170.1038	999
196.1194	2
198.1356	2
226.1665	188

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066912; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
57.0447	184
57.0699	18
58.0287	20
68.0243	237
69.0083	344
71.0603	100
75.0553	298
83.0241	45
85.076	123
86.0349	200
96.0556	222
97.0396	131
99.0664	17
100.0505	698
113.082	10
114.0662	273
128.0818	277
138.0775	50
142.0723	452
168.0886	21
170.1034	999

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066913; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
57.0447	308
57.0698	23
58.0287	52
68.0243	632
69.0084	529
71.0604	179
75.0553	409
82.04	30
83.024	83
85.076	120
86.0349	301
96.0556	235
97.0396	68
99.0665	26
100.0505	999
114.0662	177
128.0819	215
138.0773	44
142.0724	290
168.0879	18
170.1037	315

NAME: Secbumeton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.1662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
INCHI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ZJMZZNVGNSWOOM-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5O1
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank EA066914; CAS 26259-45-0; KEGG C19106; PUBCHEM CID; INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N; CHEMSPIDER 30881;
Comment: PrecursorMz=226.1662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
85.0761	1
86.0349	2
96.0556	7
100.0506	6
114.0662	18
128.0818	1
142.0723	12
152.1182	4
170.1037	999
198.1347	2
226.1664	13

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067001; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
79.0055	3
96.0555	13
104.001	12
132.032	6
146.023	10
152.1181	7
160.0637	5
174.0541	999
230.1178	5

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067002; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
174.0538	6
230.1167	999

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067003; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
104.0014	2
174.0541	179
230.1168	999

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067004; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
68.0243	27
79.0059	34
96.0555	36
104.0009	43
132.0323	40
138.078	9
146.023	41
174.054	999
230.1166	582

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067005; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
68.0243	142
71.0605	16
79.0057	129
96.0556	163
104.001	145
132.0323	187
138.0772	44
146.0227	179
174.054	999
230.1163	95

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067006; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
61.9791	48
68.0243	874
71.0603	185
79.0058	523
96.0556	663
104.001	999
110.0459	72
132.0323	504
138.0774	170
146.0227	522
174.054	958

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067007; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
61.979	49
68.0243	882
71.0604	179
79.0058	362
96.0556	381
104.001	999
132.0324	222
138.077	65
146.0229	218
174.0541	150

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067008; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
174.0536	7
230.1167	999

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067009; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
174.0541	169
230.1167	999

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067010; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
68.0243	23
79.0058	23
96.0557	31
104.0009	42
132.0322	38
146.0227	45
174.0541	999
188.0701	14
230.1165	555

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067011; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
68.0243	136
71.0604	31
79.0058	139
96.0556	143
104.001	158
132.0323	178
138.0775	46
146.0227	211
174.054	999
188.0698	24
230.1162	100

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067012; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
68.0243	841
71.0604	226
79.0058	666
96.0556	676
104.001	999
132.0323	614
138.0774	139
146.0228	617
174.054	973

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067013; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
61.9792	71
68.0243	832
71.0603	219
79.0057	461
96.0555	325
104.0009	999
110.0461	56
132.0322	180
138.0772	83
146.0227	261
174.0539	107

NAME: Sebuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
INCHI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=BZRUVKZGXNSXMB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C9H16Cl1N5
RETENTIONTIME: 9.8
IONMODE: Positive
Links: MassBank EA067014; CAS 7286-69-3; PUBCHEM CID; INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N; CHEMSPIDER 22172;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
96.0556	9
104.001	14
132.032	4
138.0773	4
146.0227	12
152.1181	8
160.0632	5
174.0541	999
188.0696	40

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067101; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
146.0229	999
202.0859	19

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067102; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
146.0231	99
202.0856	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067103; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
79.0061	3
146.0229	908
202.0856	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067104; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
57.07	2
61.9792	1
68.0243	5
79.0059	8
104.0011	6
110.0461	5
146.023	999
202.0848	95

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067105; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
57.0699	5
61.9792	3
68.0243	37
79.0058	59
104.001	65
110.0461	25
128.0565	9
146.0229	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067106; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
57.0699	13
61.9792	8
68.0244	152
79.0059	237
104.0011	291
110.0462	72
128.0567	13
146.0229	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067107; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
57.07	27
61.9793	53
68.0245	529
79.0059	687
104.0012	907
110.0463	143
128.0568	15
146.023	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067108; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
68.0246	1
146.0229	97
202.0855	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067109; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
57.0698	1
79.0058	2
146.023	927
202.0856	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067110; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
57.0698	1
61.9789	1
68.0244	4
79.0058	7
104.001	6
110.0462	7
128.0565	1
146.0229	999
202.0853	107

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067111; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
57.0699	3
61.9792	2
68.0244	35
79.0058	59
86.035	1
104.001	65
110.0462	28
128.0566	8
146.0229	999
202.0856	8

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067112; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
57.0699	11
61.9792	8
68.0244	162
79.0059	245
104.0011	293
110.0462	81
128.0568	15
146.023	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067113; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
57.0699	22
61.9793	52
68.0244	512
79.0059	672
86.0351	4
104.0011	895
110.0462	146
128.0567	13
146.023	999

NAME: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12Cl1N5
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA067114; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
146.023	999

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067201; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
86.0347	1
128.0567	999
184.1197	1

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067202; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
128.0565	76
184.1189	999

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067203; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
86.035	4
128.0566	999
184.119	836

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067204; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
57.0698	5
85.0507	1
86.0348	24
128.0565	999
184.1192	72

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067205; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
57.0698	9
68.0244	1
69.0082	3
85.0508	13
86.0348	168
110.0462	1
128.0566	999

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067206; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
57.0698	21
60.0556	2
68.0243	6
69.0083	18
85.0508	48
86.0348	640
110.046	8
128.0565	999

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067207; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
57.0698	23
60.0556	5
68.0243	22
69.0083	57
85.0508	85
86.0348	999
110.0461	14
128.0565	556

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067208; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
128.0565	73
184.119	999

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067209; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
57.0698	1
86.0348	4
128.0566	999
184.1191	823

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067210; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
57.0698	4
85.0509	1
86.0348	21
128.0566	999
184.119	65

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067211; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
57.0698	9
69.0082	2
85.0508	11
86.0348	162
110.046	1
128.0565	999
184.1191	4

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067212; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
57.0698	22
60.0555	2
68.0242	4
69.0082	14
85.0508	51
86.0348	621
110.0461	6
111.0302	1
128.0565	999

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067213; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
57.0698	25
60.0555	8
68.0242	17
69.0082	51
85.0507	83
86.0348	999
110.046	14
111.0301	5
128.0565	547

NAME: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 184.1193
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
INCHI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
INCHIKEY: InChIKey=NUISVCFZNCYUIM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H13N5O
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA067214; CAS 66753-06-8; PUBCHEM CID; INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N; CHEMSPIDER 4957628;
Comment: PrecursorMz=184.1193, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
86.0348	1
128.0566	999

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067401; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
134.0727	4
135.044	26
135.08	3
150.0676	142
165.0913	892
243.1383	6
260.1646	111
261.1598	7
264.1955	8
303.207	999
386.2327	20

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067402; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
150.0669	5
455.291	999

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067403; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
150.0675	34
165.0911	999
260.1645	36
261.1606	11
264.1967	5
303.2067	337
455.2907	721

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067404; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
58.0651	11
86.0966	3
105.0698	14
122.0967	9
133.065	12
134.0729	9
135.0438	7
135.0806	11
136.0513	2
139.075	2
150.0676	132
151.0754	21
165.0913	999
177.091	18
218.1179	10
243.1383	6
245.1415	5
260.1646	77
261.1599	29
303.2068	150

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067405; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 47
58.0652	38
77.0384	6
79.0542	30
84.0806	11
86.0963	5
91.0544	10
95.0856	4
96.0807	7
103.0542	29
104.0623	5
105.0699	157
107.0493	15
118.0414	17
119.0492	17
120.057	23
121.0649	34
122.0728	13
122.0966	17
124.0524	7
131.0488	5
133.0649	109
134.0727	97
135.0441	54
135.0805	63
136.0516	14
137.0601	10
138.0681	15
139.0751	10
146.0723	5
149.0601	10
150.0676	535
151.0753	80
152.0833	12
165.0911	999
177.0909	53
179.1065	3
187.099	12
191.1068	10
194.1179	4
202.0867	11
203.0934	7
217.1101	13
218.1176	26
243.139	5
260.1646	34
261.1599	19
303.2072	17

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067406; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 44
58.0651	78
77.0386	35
79.0542	184
84.0808	31
86.0965	14
91.0543	94
92.0618	15
93.0697	18
96.0805	9
103.0543	204
104.0621	50
105.07	420
107.0492	153
108.0573	9
118.0414	96
119.0493	90
120.057	81
121.0649	230
122.0725	64
124.0518	23
131.0491	44
132.0567	14
133.0649	242
134.0727	365
135.0441	321
135.0807	80
136.0517	22
137.0597	37
138.0675	43
139.0751	12
146.0723	30
149.0594	56
150.0676	999
151.0754	145
152.083	16
164.0831	14
165.0911	658
172.0752	14
174.0906	13
176.0701	27
177.091	57
191.1061	19
217.1087	9
218.1171	18

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067407; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 45
58.0652	149
66.0463	21
77.0387	199
78.0464	74
79.0543	743
84.0809	116
90.0464	72
91.0543	546
92.0623	85
93.0699	92
95.0491	46
102.0465	27
103.0543	591
104.0621	189
105.0337	69
105.0444	58
105.0699	565
107.0492	672
108.0575	27
109.0647	69
118.0415	229
119.0493	391
120.057	222
121.0649	668
122.0728	122
124.0523	29
131.0493	144
132.0571	27
133.0649	264
134.0727	779
135.0442	939
135.0809	71
136.0518	61
137.0594	88
138.068	74
146.0729	56
149.0599	182
150.0676	999
151.0753	179
152.0833	29
164.0837	31
165.0912	275
174.0917	34
176.0709	36
202.0871	32

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067408; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
455.2907	999

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067409; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
150.0677	26
165.0912	999
260.1646	28
261.16	8
264.1965	6
303.2068	290
455.2906	687

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067410; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 33
58.0651	11
79.0543	2
86.0966	3
95.0856	1
96.0809	2
103.0542	2
105.0699	13
121.0648	2
122.0965	8
131.0491	2
133.065	16
134.0728	4
135.044	4
135.0805	12
136.0521	2
139.0755	4
149.0598	2
150.0676	140
151.0754	18
152.0831	1
164.0837	2
165.0912	999
177.0911	19
194.1176	2
217.1104	3
218.1175	9
233.1547	3
243.138	5
245.1417	3
260.1647	78
261.16	33
303.2069	152
455.2899	4

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067411; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 50
58.0652	36
77.0384	5
79.0543	32
84.0808	11
86.0967	4
91.0543	13
96.0809	7
103.0543	32
104.0621	4
105.07	140
107.0494	13
109.0649	4
118.0412	16
119.0491	18
120.0571	15
121.0649	37
122.0728	10
122.0965	14
124.0522	5
131.0493	7
132.0572	6
133.0649	109
133.0761	6
134.0728	96
135.0442	58
135.0805	56
136.0521	18
137.06	14
138.0677	8
139.0755	12
146.073	5
149.0598	16
150.0677	538
151.0755	69
152.0836	11
164.0837	6
165.0913	999
176.0709	4
177.0912	49
179.1068	3
187.0993	10
191.1069	10
202.0865	9
217.1101	10
218.1177	30
243.1377	5
245.1417	4
260.1648	29
261.1599	16
303.2063	9

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067412; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 56
58.0652	86
77.0386	37
79.0543	192
84.0808	31
86.0965	16
90.0464	11
91.0543	109
92.0621	17
93.0699	16
94.0653	8
95.0495	8
103.0543	210
104.0621	52
105.0699	424
107.0492	148
108.057	15
109.0648	26
115.0543	6
118.0413	112
119.0492	100
120.057	81
121.0649	234
122.0727	60
122.0962	10
123.0443	9
124.0521	13
131.0493	46
132.0572	21
133.0649	234
133.076	21
134.0727	419
135.0442	358
135.0805	92
136.0519	24
137.0597	47
138.0676	52
139.0756	8
146.0727	24
149.0598	56
150.0677	999
151.0754	149
152.0832	28
159.0805	14
160.0881	8
164.0832	15
165.0911	683
172.0755	9
174.0917	17
176.0708	20
177.0912	47
187.0994	24
188.0705	10
191.107	20
202.0861	25
203.0941	17
218.1174	17

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067413; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 60
58.0651	83
66.0465	15
77.0386	197
78.0464	67
79.0543	642
84.0808	64
86.0964	16
90.0464	72
91.0543	482
92.0621	55
93.0699	79
94.0651	14
95.0492	60
95.0855	20
102.0464	23
103.0543	554
104.0621	179
105.0336	43
105.0448	54
105.0699	580
107.0492	630
108.0571	36
109.0648	57
115.0543	33
118.0413	218
119.0492	345
120.057	147
121.0649	683
122.0726	127
123.044	28
124.0519	31
131.0492	124
132.0569	27
133.0648	280
133.0761	16
134.0727	855
135.0441	999
135.0805	71
136.052	71
137.0598	83
138.0676	64
139.0755	10
146.0727	61
149.0598	150
150.0676	884
151.0754	175
152.0832	20
159.0807	17
160.0885	24
165.0911	245
172.0758	34
174.0914	26
176.0707	57
177.091	32
187.0989	13
188.0706	13
202.0866	26
203.0935	12
218.117	14
303.2082	13

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C27H38N2O4
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EA067414; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
131.0492	3
133.0648	11
134.0727	2
135.0441	21
135.0804	4
149.0597	7
150.0676	130
165.0911	918
177.0909	3
233.1536	5
243.1382	5
260.1645	109
261.1597	5
264.1956	7
303.2071	999
386.2323	18

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069701; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
98.0965	59
116.107	199
145.0648	209
162.0917	10
163.0753	11
165.0546	49
191.0704	999
204.1382	7
207.1008	9
208.0967	45
209.0806	5
226.1074	563
233.1172	42
250.1436	169

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069702; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
268.1548	999

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069703; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
56.0495	6
72.0808	9
74.0601	7
98.0965	12
116.1069	28
145.0648	13
162.0917	1
165.0547	6
191.0702	71
208.0969	3
226.1074	66
233.1164	1
250.1435	21
268.1545	999

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069704; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
56.0495	164
58.065	21
72.0808	198
74.0601	194
86.0966	7
91.0542	19
95.0494	7
98.0965	247
107.0487	9
109.065	17
116.107	312
119.0488	33
133.0647	14
137.0597	37
145.0648	600
162.0914	20
163.075	34
165.0545	230
179.0703	29
191.0703	903
226.1073	308
250.1435	44
268.1544	999

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069705; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
56.0495	225
58.0651	24
72.0809	187
74.0601	225
79.0543	34
89.0387	8
91.0543	108
95.0493	29
98.0965	142
107.0493	45
109.0648	45
116.1071	133
117.0702	33
119.0492	91
123.0442	19
133.065	27
137.0598	92
145.0649	999
162.0915	13
163.0503	131
163.0755	35
165.0547	235
179.0701	19
191.0702	254
226.1077	30

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069706; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 27
56.0495	215
58.065	28
72.0808	118
74.0601	179
77.0386	18
79.0543	220
81.0699	32
89.0385	66
91.0542	226
93.0701	13
95.0493	80
98.0964	73
100.1122	14
105.0698	17
107.0492	108
109.0648	92
115.0542	39
116.1071	50
117.0699	115
119.0491	116
123.0441	46
133.0653	19
135.044	43
137.0596	65
145.0648	999
163.0502	283
165.0546	89

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069707; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
56.0495	315
58.065	43
72.0808	106
74.0601	136
77.0386	116
79.0542	720
81.0699	45
84.0806	19
89.0386	336
91.0542	453
95.0491	122
98.0964	25
100.112	25
105.0449	39
105.0699	30
107.0491	274
109.0651	68
115.0542	203
117.0699	264
119.0493	105
123.0443	32
133.0653	18
135.0438	63
137.0599	60
145.0648	999
155.0607	34
163.0501	231

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069708; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
226.1076	1
268.1546	999

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069709; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
56.0494	4
72.0808	8
74.0601	6
98.0965	12
116.107	28
145.0649	8
165.0546	6
191.0702	71
208.0973	3
226.1073	63
233.1173	2
250.1438	23
268.1545	999

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069710; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
56.0495	170
58.0651	24
72.0808	206
74.0601	186
91.0542	21
95.0492	7
98.0965	246
107.0492	7
109.065	8
116.107	324
117.0702	6
119.0492	34
123.044	11
133.0647	15
137.0598	44
145.0648	589
162.0914	19
163.0497	9
163.0754	32
165.0547	220
179.07	21
191.0703	911
208.0962	10
226.1073	307
233.1178	10
250.1439	63
268.1545	999

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069711; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
56.0495	205
58.0651	23
67.0543	5
72.0808	170
74.0601	188
79.0542	32
81.0698	10
84.0808	9
89.0386	9
91.0542	119
93.0699	8
95.0492	36
98.0964	137
100.1121	20
105.0698	10
107.0491	45
109.0648	51
116.107	130
117.0698	39
119.0491	98
121.0647	5
123.044	35
133.0648	23
135.0439	12
137.0597	84
145.0649	999
147.0444	6
162.0915	13
163.0502	124
163.0754	37
165.0547	234
179.0699	10
191.0702	252
226.1072	30
268.1549	34

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069712; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
56.0495	213
58.0652	24
67.0545	6
72.0808	117
74.0601	170
77.0387	19
79.0542	204
81.0699	20
84.0807	13
89.0386	70
91.0542	196
93.0701	12
95.0491	67
98.0964	65
100.1122	22
105.0697	9
107.0492	119
109.0648	72
115.0542	36
116.1071	44
117.0699	92
119.0492	90
121.0648	12
123.0441	39
133.0648	29
135.0441	39
137.0597	63
145.0648	999
147.0439	9
155.0605	14
163.0502	271
163.0752	22
165.0547	97

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069713; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 33
56.0495	326
58.0651	43
67.0542	25
72.0808	102
74.06	154
77.0385	111
79.0542	790
81.0699	55
84.0808	22
89.0386	307
91.0542	476
93.0698	13
95.0491	133
98.0964	26
100.112	22
105.0447	23
105.0699	38
107.0491	340
109.0648	71
115.0542	229
116.107	16
117.0699	254
119.0491	109
121.0648	15
123.044	54
133.0648	33
135.044	67
137.0597	42
145.0648	999
155.0603	29
163.0502	239
165.0546	19
226.1082	13

NAME: Atenolol acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
INCHI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
INCHIKEY: InChIKey=PUQIRTNPJRFRCZ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H21N1O4
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA069714; CAS 56392-14-4; PUBCHEM CID; INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N; CHEMSPIDER 56653;
Comment: PrecursorMz=268.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
86.0964	1
98.0965	68
116.1071	199
145.0648	224
162.0914	17
163.0754	9
165.0546	50
179.0704	5
191.0704	999
204.1382	6
207.1016	8
208.0968	47
209.0806	2
226.1075	546
233.1172	44
250.1437	160

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069801; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
90.0105	20
146.0115	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069802; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
146.0115	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069803; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
146.0117	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069804; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
116.9979	3
146.0117	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069805; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
54.0339	3
72.984	2
75.9949	3
82.0288	1
87.9949	2
89.0028	2
90.0106	5
100.9902	12
101.9741	1
103.0058	1
110.0351	1
116.9977	40
128.9851	1
146.0117	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069806; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
54.0339	11
55.0291	1
62.9996	2
63.9949	4
66.0215	1
67.0291	1
70.0401	2
72.984	12
73.9793	2
73.992	2
74.9996	1
75.995	16
82.0289	4
83.0366	2
83.0478	2
87.995	16
89.0028	8
90.0106	14
91.006	2
99.9944	1
100.9902	78
101.9743	6
103.0059	5
110.035	3
116.9977	176
119.0008	1
128.9851	5
146.0117	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069807; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 39
54.0338	31
55.0179	1
55.029	4
61.9795	2
62.9634	2
62.9996	4
63.9949	17
66.0213	16
67.0291	4
70.0401	7
71.0239	1
72.984	34
73.9792	16
73.9919	8
74.9871	1
74.9996	4
75.9712	3
75.9949	58
82.0288	8
83.024	1
83.0366	5
83.0479	11
85.9795	3
87.9949	79
89.0027	19
90.0105	22
90.9944	1
91.0058	12
99.995	2
100.9901	292
101.9742	22
103.0058	17
103.9899	4
110.0349	7
116.9976	504
119.001	3
126.0294	1
128.9851	12
146.0115	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069808; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
146.0114	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069809; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
146.0116	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069810; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
116.9977	3
146.0117	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069811; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
54.0338	3
72.9839	2
75.9949	3
82.0288	1
87.9948	2
89.0027	1
90.0106	4
100.9902	12
101.9741	1
116.9976	36
146.0117	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069812; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
54.0338	11
55.0291	1
62.9996	1
63.9949	3
66.0213	1
67.0291	1
70.04	1
72.984	9
73.9792	3
73.9919	1
74.9996	1
75.9711	1
75.9949	14
82.0288	3
83.0366	2
83.0479	2
87.9949	14
89.0027	6
90.0105	9
91.0058	2
100.9901	69
101.9742	4
103.0058	3
110.0349	3
116.9976	170
119.0008	1
128.9851	4
146.0116	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069813; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
54.0338	32
55.0179	1
55.0291	5
61.9793	1
62.9633	2
62.9996	4
63.9949	15
66.0213	15
67.0291	4
70.04	5
72.984	29
73.9792	17
73.9918	5
74.9872	1
74.9996	2
75.9711	3
75.9949	48
82.0288	6
83.0242	1
83.0365	4
83.0478	11
85.9793	1
87.9949	80
89.0027	22
90.0106	21
90.9946	1
91.0058	12
99.995	2
100.9901	298
101.9742	21
103.0058	13
103.9899	3
110.0349	6
116.9977	516
119.0008	3
126.0299	1
128.9851	12
146.0116	999

NAME: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 146.0116
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(nncc1N)O)Cl
INCHI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
INCHIKEY: InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H4ClN3O
RETENTIONTIME: 1.3
IONMODE: Positive
Links: MassBank EA069814; CAS 6339-19-1; PUBCHEM CID; INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N; CHEMSPIDER 86506;
Comment: PrecursorMz=146.0116, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
54.0337	851
116.9972	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069901; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
116.9973	186
124.0501	107
131.0006	308
131.0132	222
160.0271	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069902; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
160.0271	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069903; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
160.0273	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069904; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
116.9975	2
130.0053	1
131.0008	1
160.0272	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069905; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
68.0495	1
69.0447	1
75.995	3
86.9997	1
87.9949	9
90.0104	1
97.0636	1
103.9896	1
115.9899	2
116.9977	29
124.0507	6
125.0587	1
128.9845	1
130.0055	18
131.0006	5
131.0133	7
132.0083	2
133.0165	1
145.0038	7
158.0122	1
160.0272	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069906; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
55.0291	1
57.0447	1
63.9948	1
67.0291	2
68.0495	8
69.0448	8
75.9949	16
78.0104	2
81.0447	1
86.9996	5
87.9949	72
90.0105	3
96.0443	2
96.0557	1
97.0397	3
97.0521	1
97.0637	3
100.9902	3
101.9741	4
103.0056	1
103.0184	2
103.9898	10
115.006	2
115.9899	8
116.9976	121
124.0507	17
125.0585	3
128.9851	6
130.0055	78
131.0008	15
131.0133	21
132.0087	7
133.0164	4
145.0038	38
158.0118	4
160.0272	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069907; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 56
54.0339	3
55.0179	1
55.029	7
57.0446	3
58.0287	5
60.9839	2
62.9632	1
63.9949	5
66.0213	1
67.029	9
68.0132	4
68.0495	20
69.0448	28
73.9794	2
75.9949	55
78.0105	6
81.0449	3
82.0287	5
83.0603	2
84.0556	2
85.0398	2
85.9793	5
85.9918	6
86.9995	12
87.9949	386
90.0104	9
96.0445	9
96.0554	2
97.0397	6
97.0527	2
97.0635	8
99.9711	5
100.9901	24
101.9741	16
102.0105	3
103.0056	5
103.0185	6
103.9898	31
105.0219	1
110.0344	1
115.0058	8
115.9898	29
116.9976	344
124.0507	41
125.0583	5
128.9851	16
130.0054	221
131.0007	23
131.0134	40
132.0086	14
133.0166	5
143.0011	1
145.0038	117
146.0114	1
158.0115	10
160.0271	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069908; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
160.0271	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069909; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
160.0273	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069910; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
116.9977	2
130.0055	1
160.0273	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069911; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
68.0495	1
69.0448	1
75.9949	2
86.9996	1
87.9949	8
97.0635	1
103.9898	1
115.9898	2
116.9977	26
124.0507	4
128.985	1
130.0055	16
131.0008	5
131.0133	7
132.0085	2
133.0164	1
145.0038	6
158.0119	1
160.0273	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069912; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
55.029	1
57.0447	1
63.9949	1
67.0291	1
68.0495	6
69.0447	6
75.9948	12
78.0105	2
81.0447	1
83.0604	1
86.9996	5
87.9949	70
90.0105	3
96.0445	2
97.0397	2
97.0524	1
97.0635	3
100.9901	4
101.9741	3
103.0058	2
103.0184	1
103.9898	8
115.0058	2
115.9898	9
116.9976	117
124.0506	16
125.0585	2
128.9851	5
130.0054	71
131.0007	13
131.0133	20
132.0086	6
133.0164	3
145.0038	35
158.0118	4
160.0273	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069913; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 56
54.0338	2
55.0291	7
57.0447	2
58.0288	3
62.9633	1
63.9948	4
66.0213	1
67.0291	9
68.0132	3
68.0495	19
69.0447	25
73.9793	2
75.9949	47
78.0106	6
81.0447	4
82.0287	5
83.0365	1
83.0603	2
84.0556	2
85.9792	3
85.9918	8
86.9996	12
87.9949	382
90.0105	8
96.0445	8
96.056	1
97.0396	6
97.0522	3
97.0635	7
99.9711	4
100.9901	20
101.9741	13
102.0105	3
103.0057	4
103.0183	6
103.9898	27
105.0214	1
110.035	2
115.0058	7
115.9898	26
116.9976	358
118.0057	1
124.0506	38
125.0585	4
128.9851	17
130.0054	226
131.0007	26
131.0133	41
132.0085	13
133.0164	6
140.0457	2
143.0007	2
145.0038	119
146.0114	2
158.0116	9
160.0272	999

NAME: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 160.0272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC(=C(C=N1)N)C(=O)N1C
INCHI: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
INCHIKEY: InChIKey=XNSGCNYTNLWRKM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H6ClN3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA069914; CAS 17254-80-7; PUBCHEM CID; INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N; CHEMSPIDER 516658;
Comment: PrecursorMz=160.0272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
116.9975	76
124.0501	37
130.0055	33
131.0005	86
131.0134	78
133.0164	26
160.0271	999

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070001; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
73.0648	2
91.054	6
116.062	2
120.0212	2
129.0699	4
131.0856	114
134.0368	33
148.0525	8
176.1071	6
220.1697	16
250.0998	999

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070002; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
73.0648	8
91.0538	3
131.0855	36
148.0524	3
220.1695	3
250.0994	553
296.1413	999

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070003; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
73.0648	41
91.0542	90
115.0546	4
116.0621	10
120.0209	3
129.0698	48
131.0856	977
134.0366	13
147.1045	3
174.1279	9
176.1067	18
219.1612	10
220.1694	71
250.0994	999
296.1408	392

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070004; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
73.0648	16
91.0542	96
103.0544	3
105.0698	10
115.0544	5
116.0621	12
120.0209	2
129.0699	49
131.0856	999
134.037	3
147.1043	7
160.1121	25
174.1279	12
190.1225	4
219.1625	3
220.1694	69
250.099	50
296.1417	9

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070005; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
65.0387	2
73.0648	10
77.0388	2
91.0543	402
103.0543	10
104.0497	5
105.0699	31
115.0541	14
116.0621	71
129.0698	117
131.0856	999
143.061	4
145.0884	2
146.096	6
147.1045	6
148.1124	6
159.1038	4
160.1121	69
172.1119	2
174.1278	19
190.1225	5
220.1697	39
250.0992	5

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070006; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
91.0543	999
103.0542	35
104.0499	15
105.07	50
115.0542	45
116.062	217
128.0619	8
129.0699	184
130.0652	4
131.0856	651
132.0809	6
143.0603	11
145.0889	11
146.097	6
148.1122	7
158.0961	4
160.1121	73
172.1121	4
174.1274	9
190.1228	3

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070007; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
65.0387	5
77.0386	4
79.0543	5
91.0543	999
103.0543	29
104.0494	15
105.0699	37
115.0542	63
116.0621	217
119.0853	3
128.062	28
129.0699	130
130.0652	6
131.0855	191
132.0808	3
143.0604	7
144.0801	6
145.0883	5
146.0969	5
155.0602	7
158.0961	5
160.1121	18

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070008; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
73.0648	8
91.0546	6
131.0855	34
134.037	1
148.0523	1
220.1692	3
250.0994	527
296.1413	999

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070009; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
73.0648	41
91.0542	82
103.0542	2
115.0541	7
116.062	7
120.0209	2
129.0699	45
131.0856	999
134.0369	13
147.1041	2
174.1274	10
176.1071	17
219.1617	9
220.1695	72
250.0993	974
296.1409	397

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070010; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
73.0648	14
91.0543	96
103.0543	3
104.0497	1
105.0698	11
115.0539	4
116.062	13
120.0209	2
128.0624	1
129.07	54
131.0856	999
134.0368	2
146.0964	1
147.1043	8
148.112	1
160.1121	25
174.1278	15
190.1225	4
219.1617	3
220.1696	71
250.0992	52
296.1404	10

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070011; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
73.0648	8
91.0543	384
103.0542	12
104.0494	7
105.0699	32
115.0542	12
116.062	66
120.0209	3
128.0617	2
129.0699	118
130.0653	1
131.0856	999
143.0605	4
146.0966	7
147.104	4
148.1122	7
158.0962	3
159.104	4
160.112	71
172.1121	3
174.1276	16
190.1225	7
220.1695	35

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070012; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
65.0384	2
73.0648	5
77.0385	3
79.0543	3
91.0543	999
103.0542	28
104.0495	17
105.0699	50
115.0543	47
116.0621	217
119.085	2
120.0211	2
128.0621	5
129.0699	187
130.0653	3
131.0856	638
132.0806	3
143.0605	9
145.0885	11
146.0966	6
148.1122	6
155.0605	3
158.0966	6
159.1044	3
160.1121	67
172.1123	4
174.1275	5
190.1227	5
220.1705	3

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070013; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
65.0386	6
77.0386	4
79.0543	4
91.0543	999
103.0543	29
104.0495	13
105.0699	31
115.0543	63
116.0621	224
128.062	28
129.0699	126
130.065	3
131.0856	185
132.0807	6
143.0605	5
144.0807	5
145.0886	8
146.0965	7
148.1118	2
155.0604	7
158.0964	3
160.1121	14
172.1116	3

NAME: Pethoxamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H22ClNO2
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA070014; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
73.0648	2
91.0542	4
116.062	1
129.0699	4
131.0856	127
134.0368	37
148.0524	6
176.107	6
220.1696	15
250.0994	999

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070101; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
84.0809	999
174.1279	19

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070102; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
84.0808	30
220.1335	999

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070103; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
84.0808	314
174.1277	9
220.1334	999

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070104; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
56.0493	3
84.0809	999
174.1277	58
220.1333	350

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070105; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
56.0494	6
70.0653	2
84.0809	999
91.0543	5
129.07	6
157.1013	3
174.1279	62

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070106; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
56.0494	10
67.0544	1
70.0652	3
84.0808	999
91.0542	24
96.0806	3
115.0541	5
129.0697	16
146.0965	9
174.1277	44

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070107; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
56.0495	22
67.0543	4
70.0653	5
79.0542	4
82.0652	3
84.0809	999
91.0542	41
96.0806	2
115.0544	9
117.0701	3
128.0619	3
129.0697	24
146.0964	6
174.1279	22

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070108; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
84.0808	27
220.1334	999

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070109; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
56.0495	1
84.0808	320
174.1277	7
220.1334	999

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070110; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
56.0495	5
84.0809	999
129.0693	1
174.1278	49
220.1333	328

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070111; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
56.0495	5
84.0809	999
91.0543	8
115.0543	3
129.0701	8
146.0964	2
157.101	2
174.1278	61
220.1336	27

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070112; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
56.0495	10
67.0544	1
70.0652	4
82.0652	1
83.073	2
84.0809	999
91.0543	26
96.081	2
115.0542	5
117.0697	2
129.0699	19
131.0855	2
146.0964	9
174.1278	47

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070113; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
56.0495	22
67.0543	5
70.0652	6
79.0543	2
82.0652	2
83.0728	1
84.0809	999
91.0543	37
115.0543	9
117.07	6
128.0621	2
129.07	22
131.0855	1
146.0965	6
174.1279	16

NAME: Ritalinic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1C(C(=O)O)C(NCC2)CC2)cc1
INCHI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIKEY: InChIKey=INGSNVSERUZOAK-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H17NO2
RETENTIONTIME: 4.7
IONMODE: Positive
Links: MassBank EA070114; CAS 19395-41-6; PUBCHEM CID; INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N; CHEMSPIDER 78360;
Comment: PrecursorMz=220.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
67.0543	1
84.0809	999
174.1278	18

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070201; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 29
56.0493	5
70.0652	67
72.0808	31
82.0648	6
84.0807	21
87.0918	25
97.076	112
98.0839	155
99.0918	29
100.0995	7
106.0653	4
111.0918	564
113.1075	999
118.0652	18
127.0863	7
139.0866	128
146.0601	63
147.0916	21
149.1074	112
159.0918	140
161.1077	9
175.0867	73
177.1025	20
187.0868	540
188.0945	118
189.1023	18
201.1024	15
204.1495	46
217.1208	24

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070202; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 20
58.0649	2
70.0652	6
72.0809	6
84.0808	1
87.092	3
97.076	4
98.0839	16
99.092	3
111.0917	36
113.1074	107
139.0867	13
146.0597	2
149.1075	7
159.0916	9
175.0865	4
177.1027	1
187.0866	27
188.0948	6
204.1498	2
232.1448	999

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070203; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 29
56.0494	71
58.0651	62
70.0652	174
72.0808	86
82.0652	10
84.0683	4
84.0808	29
87.0918	10
97.076	130
98.0839	207
99.0917	58
106.0651	15
111.0917	330
113.1074	999
118.0652	30
139.0868	18
146.0602	5
147.091	5
149.1074	32
159.0917	65
173.0267	3
175.0865	16
177.1023	54
187.0867	84
188.0942	25
204.1496	5
214.1341	4
217.121	21
232.1447	801

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070204; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
56.0495	201
58.0652	282
68.0497	6
70.0652	340
72.0808	280
82.0652	52
84.0681	10
84.0808	81
87.0917	17
97.0761	622
98.0839	465
99.0917	106
106.0652	74
111.0918	568
113.1074	999
118.0652	57
132.0444	23
133.0759	12
149.1073	38
159.0919	70
175.0863	13
177.1022	98
187.0861	25
188.0945	14
216.113	11
217.1215	27
232.1438	69

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070205; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
56.0495	358
58.0652	480
70.0652	331
72.0808	353
82.0652	61
83.0606	16
84.068	14
84.0808	76
87.0915	13
96.0687	9
97.0761	999
98.0839	405
99.0917	66
106.0652	141
111.0917	407
113.1074	348
118.0651	68
123.0549	10
132.0446	32
133.0759	10
146.0601	9
149.1075	29
159.0918	59
177.1027	30
187.0858	9
202.0985	8
216.1126	11

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070206; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
56.0495	381
58.0652	507
68.0494	8
70.0652	303
72.0809	278
77.0385	11
82.0653	42
83.0605	27
84.0683	9
84.0808	46
96.0684	12
97.0761	999
98.0839	159
99.0917	16
106.0652	139
111.0918	219
113.1074	56
118.0653	48
123.0552	11
132.0448	21
133.0761	12
149.1075	18
159.0918	25
199.0865	8

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070207; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
56.0495	463
58.0652	480
68.0493	11
70.0652	228
72.0808	201
77.0386	28
82.065	31
83.0606	42
84.0683	8
84.081	27
97.0761	999
98.0838	63
104.0497	16
106.0652	140
111.0917	93
113.1072	11
118.0653	27
132.081	10
146.0595	9

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070208; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 24
56.0493	6
58.0651	4
70.0651	6
72.0808	5
87.0915	2
97.076	5
98.0839	15
99.0917	4
111.0917	41
113.1074	106
118.0652	2
127.0865	1
139.0867	13
146.0601	3
147.0912	1
149.1074	5
159.0917	9
175.0865	2
177.1021	1
187.0866	29
188.0945	5
204.1495	2
217.1213	1
232.1447	999

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070209; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 28
56.0495	60
58.0652	61
70.0652	163
72.0808	89
82.0652	14
84.0808	36
87.0918	15
97.0761	122
98.0839	216
99.0918	60
106.0653	16
111.0918	356
113.1074	999
118.0652	29
139.0869	13
144.0808	2
146.06	10
149.1073	31
159.0918	62
175.0868	17
177.1023	45
187.0867	80
188.0945	27
201.1026	8
204.15	11
214.1343	4
217.1209	17
232.1448	851

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070210; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 31
56.0495	193
58.0652	240
70.0652	294
72.0808	260
82.0652	39
83.0605	6
84.0682	8
84.0808	65
87.0916	15
96.0682	6
97.0761	575
98.0839	481
99.0917	99
106.0652	75
111.0918	533
113.1074	999
118.0652	58
123.0553	4
132.0446	19
133.0759	9
146.0602	13
149.1073	33
159.0918	61
177.1023	78
187.0865	27
188.0948	14
202.0977	6
214.1339	4
216.1132	13
217.1216	20
232.1443	56

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070211; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
56.0496	328
58.0652	494
68.0494	10
70.0652	364
72.0809	347
82.0653	48
83.0605	23
84.0446	8
84.0683	15
84.0809	72
87.0917	10
96.0682	7
97.0762	999
98.084	407
99.0918	70
106.0653	124
111.0918	400
113.1075	364
118.0653	76
123.0556	7
132.0446	27
133.0762	14
146.0602	15
149.1075	22
159.0919	42
177.1024	30
188.0943	9
202.098	14
216.1134	16

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070212; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 34
56.0495	409
58.0652	526
68.0495	10
70.0652	279
72.0808	287
77.0387	15
79.0544	5
82.0652	42
83.0604	25
84.0444	7
84.0679	8
84.0809	51
87.0916	9
96.0687	5
97.0761	999
98.0839	194
99.0918	20
104.0495	6
106.0652	158
111.0918	188
113.1074	67
118.0652	56
123.0553	11
128.0498	7
130.0649	6
132.0444	22
132.0806	8
133.076	11
146.0602	6
149.1076	12
159.0916	15
187.0872	4
199.0871	6
216.1131	15

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070213; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 28
56.0495	440
58.0652	491
68.0495	9
70.0652	244
72.0808	197
77.0386	32
79.0543	12
82.0652	27
83.0604	29
84.0444	4
84.0681	6
84.0808	30
96.0682	6
97.0761	999
98.0839	52
104.0495	10
106.0652	124
111.0917	87
113.1074	10
118.0652	21
123.0554	16
128.0495	9
130.0652	5
132.0445	14
132.0807	10
133.0759	5
159.0917	12
199.0866	7

NAME: Aminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17N3O
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA070214; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 31
56.0495	6
70.0652	60
72.0809	28
82.0652	7
84.0809	22
87.0918	23
97.0761	110
98.084	162
99.0918	26
100.0996	7
106.0653	5
111.0918	550
113.1075	999
118.0652	14
127.0867	7
139.0867	126
144.0806	2
146.0602	64
147.0917	23
149.1075	110
159.0918	147
161.1075	10
173.0266	2
175.0868	72
177.1024	26
187.0869	548
188.0945	102
189.1024	17
201.1024	11
204.1497	42
217.1212	21

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070401; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
317.1864	999

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070402; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
317.1858	46
401.2432	999

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070403; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
57.0699	40
317.1864	999
401.2439	133

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070404; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
57.0699	65
101.0708	3
174.1284	2
261.1968	4
273.1592	4
288.148	4
289.1547	25
317.186	999

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070405; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 45
57.0699	200
71.0605	27
101.071	61
102.0789	10
105.07	13
119.0854	20
131.0858	39
133.1014	38
145.0885	9
146.0965	12
147.1163	15
156.0809	10
158.0724	7
159.0804	12
159.1169	63
160.0887	20
160.1116	9
161.0961	15
161.1329	22
171.0772	7
173.1329	10
174.0913	85
174.1278	26
175.1122	17
183.0772	10
187.0751	13
187.1116	24
188.1074	29
188.1552	9
189.1387	28
200.1436	8
202.1224	49
215.1064	16
216.0903	21
217.1327	8
217.1701	20
229.0974	17
233.1652	32
244.1206	79
244.1433	7
261.1967	27
271.1433	34
288.1468	95
289.1546	392
317.1858	999

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070406; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 71
57.0699	999
71.0604	201
85.0396	29
91.0542	72
101.0709	270
102.0787	89
105.0698	249
117.0702	89
118.0646	27
119.0857	220
129.0701	123
130.0774	60
131.0728	65
131.0856	801
132.0568	49
133.1012	389
139.05	30
143.0855	87
144.0813	56
145.0654	50
145.0888	115
145.1012	114
146.0597	146
146.0965	268
147.0802	50
147.1172	87
156.081	120
157.0883	65
157.1012	93
158.0593	26
158.073	113
158.0961	67
159.0805	185
159.1168	327
160.0882	279
160.1253	39
161.096	61
161.1326	93
169.1016	53
170.0956	31
172.0764	48
172.1121	99
173.0841	73
174.0914	653
174.1279	194
175.1112	57
185.0716	47
186.067	82
187.0753	164
187.1114	83
188.1072	138
189.1385	193
198.091	74
202.0855	42
202.1216	171
215.1056	61
216.0896	129
229.0972	178
230.105	41
233.1642	98
244.1208	169
260.1154	67
261.1246	55
261.1957	31
271.1437	324
273.1224	119
285.1584	39
287.1387	56
288.1474	183
289.1547	675
317.1853	357

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070407; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 64
57.0699	489
71.0604	170
85.0395	71
91.0543	229
93.0698	90
101.071	93
103.0542	33
105.07	283
115.0543	83
116.0622	73
117.0699	248
118.0652	62
119.0856	253
128.0621	75
129.0701	257
130.0652	76
130.0778	139
131.073	152
131.0856	999
132.0567	71
132.0813	36
133.1012	235
139.0507	23
141.0697	48
142.0657	47
142.078	55
143.073	59
143.0856	81
144.081	120
144.0933	52
145.065	168
145.0888	101
145.1015	126
146.0599	128
146.0967	317
147.0805	42
147.1168	36
155.0863	22
156.0806	114
157.0881	56
157.1013	40
158.0734	97
158.0962	81
159.0679	61
159.0806	244
159.1045	44
159.1169	150
160.0752	85
160.0885	197
160.1113	31
170.096	79
172.0627	24
172.0765	42
172.1118	46
174.0914	257
185.0707	76
186.0548	34
187.0755	93
187.1111	25
188.1071	100
189.1394	28
198.091	57
229.0969	53
271.1445	88

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070408; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
317.1859	41
401.2436	999

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070409; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
57.0698	39
317.1861	999
401.2431	128

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070410; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
57.0699	61
161.1332	2
202.1226	2
244.1213	3
261.1961	5
273.1599	4
288.1471	4
289.1546	25
317.1862	999

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070411; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 57
57.0699	179
71.0603	26
101.0709	63
102.0788	15
105.0699	10
119.0855	11
130.0647	4
131.0856	39
133.1012	39
143.0853	4
145.0883	8
146.0967	12
147.081	5
147.117	18
156.081	6
157.1012	5
158.0726	6
159.0805	18
159.1169	63
160.0757	5
160.0885	17
160.1118	4
160.1247	6
161.0957	6
161.1326	32
169.1009	9
171.0765	9
172.1124	14
173.0836	6
174.0914	82
174.1278	32
175.1114	10
183.0764	8
187.0754	9
187.112	24
188.1072	19
189.1387	29
200.1431	10
202.1227	46
215.1062	16
216.0891	15
217.1336	8
217.1698	19
229.0971	21
230.1053	7
233.1649	28
244.1206	70
244.1445	8
261.1237	17
261.1963	21
271.144	37
273.123	8
273.1608	12
285.1593	10
288.1468	97
289.1545	370
317.1859	999

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070412; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 94
57.0698	999
71.0603	206
85.0395	49
91.0541	75
93.0699	46
101.0709	271
102.0787	89
105.0698	236
117.0699	109
119.0855	248
128.0616	31
129.0699	119
130.0653	27
130.0775	67
131.0728	48
131.0855	869
132.057	44
132.0805	35
132.0933	24
133.1012	428
139.05	31
142.0778	38
143.073	33
143.0856	61
144.0807	72
144.0935	30
145.0647	97
145.0885	169
145.1011	87
146.06	146
146.0964	297
147.0801	54
147.1166	85
148.1115	30
156.0807	75
157.0886	76
157.1013	71
158.0726	78
158.0965	77
159.0803	231
159.1045	53
159.1169	369
160.0758	71
160.0882	402
160.112	53
160.1247	35
161.096	71
161.107	37
161.1324	114
169.1016	39
170.0962	27
171.0762	31
171.1035	43
172.0635	42
172.0763	39
172.1123	84
173.0832	46
173.0959	32
173.1328	47
174.0548	48
174.0912	674
174.1276	216
175.1115	103
185.0705	34
186.0676	78
186.0917	37
187.0753	187
187.1114	114
188.1068	165
188.156	42
189.1386	232
198.0916	56
200.1435	27
202.0861	59
202.1226	199
215.0817	31
215.1066	44
216.0891	116
217.1326	43
217.1693	57
229.097	160
230.1043	62
233.165	139
244.1204	141
260.1159	35
261.1229	124
261.1958	31
271.144	284
273.1228	132
285.1589	65
287.1382	71
288.1464	166
289.1544	664
317.1859	451

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070413; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 82
57.0698	595
71.0603	167
85.0396	54
91.0542	214
93.0699	100
101.0709	70
102.0786	26
103.0541	65
105.0698	297
115.0542	76
116.0619	70
117.0698	262
118.0651	56
119.0855	264
128.062	70
129.0698	225
130.065	92
130.0777	154
131.0729	146
131.0855	999
132.0568	81
132.0807	30
132.0933	44
133.1011	246
141.0697	46
142.0652	42
142.0776	51
143.0727	35
143.0854	80
144.0807	100
144.0933	53
145.0647	183
145.0886	113
145.1011	103
146.06	162
146.0964	272
147.0803	67
147.1168	28
148.112	20
155.0852	19
156.0807	102
157.0886	70
157.1012	36
158.0598	18
158.0726	56
158.0964	98
159.0679	70
159.0804	218
159.1043	48
159.1168	172
160.0755	91
160.0882	164
160.112	50
161.1074	21
161.1323	28
170.0964	42
171.104	31
172.0631	33
172.0756	40
172.1121	38
173.0836	48
173.096	42
173.1325	25
174.0554	21
174.0913	251
174.1277	63
185.0708	96
186.0548	42
186.0675	37
186.0914	42
187.0751	86
187.1119	26
188.1068	73
189.1384	28
198.0911	70
202.1228	37
215.0812	23
216.0891	17
229.0969	72
244.1207	21
271.144	111
289.1541	26

NAME: Pinoxaden; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 401.2435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
INCHI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
INCHIKEY: InChIKey=MGOHCFMYLBAPRN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C23H32N2O4
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank EA070414; CAS 243973-20-8; PUBCHEM CID; INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N; CHEMSPIDER 182281;
Comment: PrecursorMz=401.2435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
317.186	999

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070601; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
134.0966	855
162.0916	999
206.0809	17
230.1289	239

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070602; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
69.0448	464
107.085	7
134.0965	999
162.0914	354
206.0812	509
230.1285	13
274.1187	68

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070603; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
69.0448	520
105.0699	10
107.0856	25
119.0724	15
134.0965	999
162.0915	87
206.0812	824

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070604; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
69.0448	348
105.0697	19
106.0781	10
107.0855	74
119.0729	40
134.0965	999
162.092	13
206.0811	129

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070605; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
69.0448	343
91.0542	20
105.0699	132
106.0779	56
107.0856	120
119.0731	67
132.0807	20
134.0965	999
206.082	10

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070606; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
69.0448	487
77.0385	17
79.0543	63
91.0544	116
103.0545	23
105.07	534
106.0779	178
107.0857	152
118.0646	30
119.0731	145
132.0808	43
133.0761	17
134.0966	999

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070607; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
69.0447	579
77.0386	68
79.0543	217
91.0542	330
103.0543	129
105.0699	999
106.0778	164
107.0856	73
118.0651	86
119.0728	120
132.0805	41
134.0965	495

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070608; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
69.0447	430
134.0964	999
162.0913	349
206.081	502
230.1288	14
274.1187	68

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070609; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
69.0447	443
107.0854	27
119.0728	17
134.0965	999
162.0914	64
206.0812	802

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070610; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
69.0448	305
105.0699	17
107.0855	72
119.0729	35
134.0965	999
206.0811	98

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070611; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
69.0448	341
91.0542	21
105.0699	149
106.0777	75
107.0855	126
119.073	79
132.081	15
134.0965	999

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070612; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
69.0447	536
79.0543	47
91.0542	131
103.0543	39
105.0699	627
106.0777	165
107.0855	149
118.065	24
119.0729	119
132.0809	51
133.0757	31
134.0964	999

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070613; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
69.0448	636
77.0387	61
79.0542	267
91.0543	430
103.0543	113
105.0699	999
106.0777	216
107.0855	125
118.0652	134
119.073	115
132.081	100
134.0965	645

NAME: Metazachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.1186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
INCHI: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=PHMHHVKFXZNTKU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H15N3O3
RETENTIONTIME: 5.5
IONMODE: Positive
Links: MassBank EA070614; INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N; CHEMSPIDER 24721983;
Comment: PrecursorMz=274.1186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
134.0965	913
162.0914	999
206.0808	26
230.1287	238

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070701; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
224.084	999

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070702; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
224.084	999
256.1102	926

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070703; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
148.1121	8
224.0839	999
256.1098	40

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070704; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
76.9787	2
105.0697	2
132.0808	6
146.0962	3
147.1038	2
148.1122	228
224.0839	999

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070705; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
75.9946	1
76.9789	19
77.0382	2
79.0541	4
103.054	2
105.0699	56
107.0852	1
118.0656	6
119.0855	4
121.0647	13
131.073	15
131.0855	8
132.0808	75
133.0886	20
134.0965	3
144.0806	6
145.0887	3
146.0966	20
147.1042	17
148.1122	999
153.0465	2
174.0917	17
198.0679	7
224.0836	684

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070706; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 31
76.9789	29
77.0386	12
79.0543	40
91.0542	22
93.07	4
103.0543	21
105.0699	220
106.0778	8
107.0857	12
116.0618	4
117.0573	3
118.0652	43
119.0855	20
120.0807	21
121.0646	20
121.1012	3
122.0968	5
123.0807	3
131.0731	30
131.0856	21
132.0809	199
133.0887	84
134.0965	8
144.0806	8
146.0964	38
147.0672	5
147.1039	12
148.1122	999
153.0465	4
174.0914	28
224.0832	130

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070707; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 36
75.9952	6
76.9789	56
77.0386	111
79.0543	274
91.0543	100
93.07	16
95.0494	16
103.0543	161
105.0699	772
106.0776	46
107.0728	15
107.0856	23
115.0547	8
116.0622	20
117.0575	65
117.0698	5
118.0652	199
119.0724	14
119.0856	40
120.0808	75
121.0647	29
121.0887	8
122.0965	21
129.0697	6
130.0651	28
131.073	76
131.0855	48
132.0809	557
133.0887	231
134.0964	22
144.0805	22
145.0883	6
146.0965	131
147.1042	11
148.1122	999
174.0913	42

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070708; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
173.0152	1
224.0838	999
256.11	882

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070709; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
148.1121	9
224.0838	999
256.1103	43

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070710; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
76.9786	2
105.0697	2
131.0725	1
132.0807	6
146.0966	3
147.1045	2
148.1122	244
224.0838	999

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070711; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
75.9949	1
76.9789	22
79.0542	3
91.0543	2
103.0541	3
105.0699	59
107.0855	2
118.065	6
119.0856	7
120.0808	4
121.0649	9
131.073	16
131.0855	8
132.0808	79
133.0887	19
134.0965	2
144.0808	5
145.0885	1
146.0965	22
147.0671	1
147.1043	14
148.1122	999
153.0465	2
160.1119	1
174.0913	13
198.0684	6
224.0839	691

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070712; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 42
75.995	1
76.9789	31
77.0386	11
79.0543	38
91.0543	20
93.07	4
103.0542	25
105.07	235
106.0652	1
106.0778	8
107.0856	10
116.062	3
117.0571	4
117.0698	2
118.0651	47
119.0731	2
119.0856	19
120.0808	21
121.0648	21
121.0884	1
121.1013	5
122.0965	5
123.0804	3
129.0698	4
130.0649	3
131.073	29
131.0856	24
132.0808	201
133.0886	84
134.0965	6
144.0808	11
145.0885	4
146.0965	38
147.0677	4
147.1043	14
148.1122	999
158.0968	2
160.0758	3
160.1119	1
174.0914	29
198.0682	5
224.0838	147

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070713; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 45
75.9949	5
76.9789	53
77.0386	94
79.0543	279
91.0542	97
93.0699	16
95.049	11
103.0542	163
105.0699	821
106.065	4
106.0777	39
107.073	15
107.0855	21
115.0542	7
116.062	22
117.0573	63
117.0698	4
118.0651	208
119.073	11
119.0855	43
120.0808	70
121.0648	36
121.0887	7
121.1012	11
122.0964	24
123.0804	7
129.0699	12
130.0651	26
131.0729	74
131.0855	40
132.0808	597
133.0886	233
134.0964	17
144.0808	24
145.0886	6
146.0965	133
147.0679	6
147.104	7
148.1121	999
153.0464	5
158.0966	7
160.0759	5
173.0159	2
174.0913	37
224.0834	29

NAME: Dimethachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
INCHI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
INCHIKEY: InChIKey=SCCDDNKJYDZXMM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H18ClNO2
RETENTIONTIME: 9.1
IONMODE: Positive
Links: MassBank EA070714; CAS 50563-36-5; PUBCHEM CID; INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N; CHEMSPIDER 36319;
Comment: PrecursorMz=256.1099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
224.0838	999

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070801; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
77.0383	1
94.065	1
152.0261	16
170.037	999
194.0733	2
212.0847	12

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070802; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
152.025	1
170.0372	104
212.0838	999

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070803; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
94.0651	7
106.0649	2
152.0262	31
170.0369	999
194.0734	2
212.084	806

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070804; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
76.9785	1
77.0384	2
91.0544	2
94.0651	42
95.0491	10
106.0651	39
134.0599	12
152.0261	60
170.0368	999
194.0733	2
212.0831	54

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070805; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
76.9787	10
77.0384	12
79.0541	8
91.0542	17
93.0569	2
94.0651	351
95.0491	62
106.0651	260
125.0156	2
134.06	44
152.0261	153
170.0367	999

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070806; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
75.995	4
76.9789	36
77.0386	76
79.0543	36
91.0543	40
93.0574	9
94.0652	999
95.0492	109
105.0447	21
106.0652	555
112.0073	3
117.0573	4
125.0156	8
134.06	39
152.0263	208
170.0368	531

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070807; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
53.0386	8
75.9948	4
76.9788	34
77.0385	190
79.0542	67
91.0542	34
92.0618	3
93.0573	18
94.0651	999
95.0491	100
105.0447	55
106.0651	459
112.0072	5
117.0575	10
125.0151	15
134.0601	13
152.026	88
170.037	116

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070808; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
94.0652	1
152.0261	2
170.0367	101
212.0837	999

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070809; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
76.9788	1
77.0382	1
94.0648	4
106.0651	2
152.0262	31
170.0368	999
194.0729	1
212.0837	765

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070810; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
76.9785	1
77.0383	2
91.0542	2
94.0651	47
95.0491	12
106.0651	40
134.06	12
152.0261	59
170.0367	999
194.0728	3
212.0837	61

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070811; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
76.9788	9
77.0385	14
79.0542	8
91.0542	16
93.0572	3
94.0651	342
95.0491	61
105.0446	2
106.0651	264
117.0573	1
125.0155	3
134.06	39
152.0261	145
170.0367	999
194.0732	1
212.0843	8

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070812; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
53.0384	2
75.995	4
76.9788	31
77.0385	72
79.0542	43
91.0542	35
93.0572	12
94.0651	999
95.0491	115
105.0447	23
106.0651	574
112.0073	4
117.057	8
125.0152	9
134.06	43
152.0261	187
170.0366	510

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070813; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
53.0385	6
75.9948	4
76.9789	31
77.0386	180
79.0543	67
91.0542	26
92.0621	4
93.0573	15
94.0652	999
95.0492	89
105.0447	48
106.0652	451
112.0074	5
117.0573	7
125.0152	10
134.06	17
152.0262	77
170.0367	96

NAME: Propachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0837
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
INCHI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
INCHIKEY: InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H14ClNO
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA070814; CAS 1918-16-7; PUBCHEM CID; INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N; CHEMSPIDER 4762;
Comment: PrecursorMz=212.0837, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
94.0648	1
152.0262	16
170.0369	999
194.0732	1
212.0836	3

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070901; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
109.0447	16
124.0555	77
152.0506	442
194.0975	999
210.9783	2

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070902; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
109.0446	8
124.0556	15
152.0506	242
152.087	47
166.1027	6
194.0975	999
364.0733	92

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070903; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
109.0447	44
110.0395	1
124.0556	91
152.0506	999
152.087	123
166.1026	29
194.0975	361

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070904; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
57.0699	3
97.0447	9
104.0496	1
109.0448	137
110.0395	2
124.0557	417
125.0393	1
132.0438	2
152.0507	999
152.087	144
166.1026	20
194.0976	24

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070905; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
96.0371	2
97.0447	84
104.0494	4
109.0447	262
110.0399	10
112.056	4
123.0239	22
124.0556	999
125.0394	7
132.0443	9
134.04	5
152.0506	674
152.0869	186
160.0499	3
166.1024	6

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070906; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
83.0289	5
96.0372	7
97.0447	227
104.0495	23
105.0447	4
109.0447	276
110.04	17
111.0478	2
112.0557	9
115.054	7
123.024	67
123.0357	9
124.0556	999
125.0398	11
132.0439	10
133.0445	4
134.0398	21
135.0607	6
136.0555	5
137.0635	12
151.0423	4
152.0505	234
152.0869	101

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070907; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
71.029	4
77.0386	64
83.0291	35
96.0369	42
97.0447	425
104.0494	50
105.0445	19
107.029	28
109.0448	357
110.04	35
111.048	6
112.0557	16
114.0345	3
115.0542	15
123.024	110
123.0352	60
124.0556	999
125.0394	8
132.0446	7
133.0453	4
134.04	25
135.0479	11
136.0556	32
137.0633	21
151.0421	12
152.0505	87
152.0869	61

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070908; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
57.0697	1
109.0446	9
124.0556	14
152.0506	266
152.087	46
166.1026	5
194.0975	999
210.978	1
364.0731	90

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070909; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
57.0698	1
109.0447	42
124.0556	93
152.0506	999
152.0871	109
166.1024	29
194.0975	349
210.9786	1

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070910; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
57.0698	3
97.0448	8
109.0448	129
123.024	1
124.0556	414
125.04	1
132.0442	3
152.0506	999
152.087	133
166.1025	21
194.0976	17

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070911; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
57.0698	5
97.0447	79
104.0493	2
109.0447	237
110.04	7
123.024	21
124.0556	999
125.0397	7
132.0441	9
134.04	4
135.0602	3
152.0505	676
152.0869	183
166.1024	6
194.1029	2

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070912; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 27
77.0385	11
83.0289	3
95.0487	2
96.0368	11
97.0447	212
104.0493	19
109.0447	259
110.0399	19
111.048	3
112.0555	6
115.0542	5
123.0239	61
123.0351	9
124.0556	999
125.0394	11
132.0442	9
133.0446	4
135.0478	2
135.0603	5
136.0556	6
137.0633	10
147.0386	2
151.0429	6
152.0504	226
152.0868	94
160.0497	3
194.1022	5

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070913; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
71.0291	3
77.0385	52
83.0291	38
95.049	5
96.0369	46
97.0447	425
104.0494	50
105.0446	14
107.029	16
109.0447	338
110.0399	24
111.0479	5
112.0555	10
114.0349	5
115.0541	12
123.024	117
123.0352	57
124.0556	999
125.0397	6
132.0444	9
133.0447	4
134.0399	31
135.0477	16
135.0604	3
136.0555	21
137.0634	11
147.0389	2
151.0426	11
152.0505	84
152.0869	51

NAME: Flufenacet; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 364.0737
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
INCHI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
INCHIKEY: InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H13F4N3O2S
RETENTIONTIME: 11.7
IONMODE: Positive
Links: MassBank EA070914; CAS 142459-58-3; PUBCHEM CID; INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N; CHEMSPIDER 77944;
Comment: PrecursorMz=364.0737, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
109.0447	11
124.0556	68
152.0506	391
166.1025	2
194.0975	999
210.9782	2

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084501; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
56.0495	70
83.0605	44
85.0762	41
94.0653	68
111.0554	79
118.0653	8
121.0766	3
131.0598	5
145.0762	43
146.0602	45
158.0604	23
159.0919	724
169.0757	4
173.0712	320
176.1183	32
186.1032	4
187.087	999
189.0898	95

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084502; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 12
56.0493	27
83.0603	8
85.0759	4
94.0652	5
111.0552	6
145.0763	1
159.0916	36
173.071	14
176.1187	1
187.0866	51
189.0889	5
204.1134	999

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084503; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 19
56.0495	241
58.0652	4
68.0494	3
77.0386	3
83.0605	107
85.0761	58
94.0652	74
104.0493	6
111.0552	20
118.0651	4
145.0763	18
146.0601	38
158.0604	6
159.0918	170
173.0712	52
176.1185	8
187.0867	192
189.0897	30
204.1135	999

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084504; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
56.0495	999
58.0651	25
68.0495	17
83.0604	251
85.076	173
94.0651	348
104.0495	64
111.0553	33
118.0649	31
128.0498	10
130.0652	13
145.0762	49
146.0599	145
158.0601	36
159.0916	293
169.0762	6
173.0708	60
187.0865	173
189.0896	84
204.1133	353

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084505; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
56.0495	999
58.0652	43
68.0495	21
77.0385	19
83.0605	171
85.0761	79
94.0652	378
104.0495	99
111.0554	16
118.0652	30
128.0499	20
130.0652	19
132.0443	13
132.0809	18
142.0648	10
145.0763	35
146.0602	106
158.0596	18
159.0918	141
160.0865	7
173.0713	13
187.0871	35
188.0823	6
189.0904	40

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084506; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
56.0495	999
58.0651	45
68.0494	16
77.0386	44
83.0604	116
85.0761	30
94.0652	371
104.0495	76
105.0448	12
118.065	29
128.0495	39
130.0651	24
132.0442	15
132.0809	37
145.0759	28
146.0599	50
159.0917	54
160.0868	9
188.0826	11

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084507; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
53.0384	7
56.0495	999
58.0652	40
68.0495	14
77.0386	90
83.0604	128
91.054	12
92.0493	8
93.0571	8
94.0652	299
95.0496	11
103.0543	12
104.0495	62
105.0449	27
117.0576	8
118.0654	23
128.0496	41
130.0652	24
132.0446	12
132.0812	34
145.0762	14
146.06	19
160.0865	9

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084508; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 12
56.0495	23
83.0604	6
85.0761	6
94.0652	6
111.0554	5
145.0761	1
146.06	3
159.0918	34
173.071	14
187.0866	47
189.0899	4
204.1133	999

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084509; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
56.0495	246
58.0651	5
68.0496	3
83.0604	118
85.0761	56
94.0652	85
104.0494	5
111.0554	21
118.0652	8
145.0761	17
146.0601	33
158.0601	11
159.0918	179
173.071	51
176.1183	5
187.0867	185
189.0898	36
204.1134	999

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084510; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
56.0495	999
58.0651	24
68.0495	17
77.0385	10
83.0604	277
85.076	172
94.0651	357
104.0495	66
106.0652	6
111.0553	45
118.0652	24
122.0601	4
128.0494	5
130.065	13
132.0444	7
132.081	6
145.0761	52
146.06	149
158.06	41
159.0917	283
173.071	55
185.0709	8
187.0865	203
189.0897	85
204.113	325

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084511; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
56.0495	999
58.0651	49
68.0495	25
77.0385	14
83.0604	166
85.076	70
94.0651	377
104.0495	102
111.0553	21
115.0542	5
118.0651	30
122.0602	5
128.0494	27
130.0652	23
131.0598	5
132.0448	10
132.0809	17
145.0761	36
146.06	107
158.0601	21
159.0917	144
160.0868	4
173.0708	14
185.0707	8
187.0864	21
189.0898	39

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084512; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
56.0495	999
58.0651	47
68.0495	21
77.0386	45
83.0604	140
85.076	22
92.0497	7
94.0652	368
95.0495	5
104.0495	84
105.0447	13
106.0652	5
118.0653	25
122.0601	4
128.0495	33
130.0651	29
132.0442	9
132.0806	35
142.0649	5
145.076	19
146.06	50
159.0917	60
160.0869	15
185.0709	4
189.0895	6

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084513; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 29
53.0385	10
56.0495	999
58.0651	33
68.0494	8
77.0386	97
83.0604	100
85.076	7
91.0542	10
92.0495	4
93.0573	5
94.0652	309
95.0491	8
103.0542	8
104.0495	45
105.0447	27
106.0651	8
115.0543	11
117.0572	9
118.0651	19
128.0495	42
130.0651	26
132.0441	10
132.0807	26
145.076	15
146.0601	17
159.0915	11
160.0869	13
188.0819	5
204.1135	8

NAME: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H13N3O1
RETENTIONTIME: 2.6
IONMODE: Positive
Links: MassBank EA084514; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 22
56.0495	60
83.0604	46
85.076	50
94.0651	61
111.0553	79
118.0652	5
121.0762	1
130.0654	1
131.0605	6
132.0444	2
145.0761	46
146.0601	52
158.0601	25
159.0918	764
169.0759	3
173.0711	333
176.1182	31
185.0709	1
186.1026	4
187.0867	999
189.0897	103
204.1129	4

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091601; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
179.0727	3
180.0807	35
182.0964	4
208.0758	9
210.0916	518
236.0709	999

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091602; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
180.0807	93
182.0972	3
208.0759	17
210.0915	198
236.0707	312
253.0975	999

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091603; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
180.0809	699
182.0967	72
192.08	7
208.0759	125
210.0916	999
236.0708	745
253.0973	161

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091604; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
180.0809	999
181.0887	38
182.0965	240
192.0806	8
208.0759	38
210.0915	680
236.0705	77

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091605; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
165.0698	9
167.0734	26
180.081	999
181.0887	42
182.0967	339
192.0802	5
193.0895	6
208.0759	3
210.0916	196
236.07	2
253.0979	4

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091606; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
165.07	11
167.0729	75
179.0726	6
180.0808	999
181.0889	13
182.0964	196
192.0814	4
193.0884	13
210.0916	27

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091607; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
152.0621	22
153.0702	6
165.0701	20
167.0732	140
179.0729	35
180.081	999
181.0889	7
182.0966	72
193.0892	17

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091608; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
180.0806	86
182.0961	4
208.0758	20
210.0913	188
236.0706	327
253.0973	999

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091609; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
180.0808	688
182.0964	75
208.0759	109
210.0914	999
236.0706	757
253.0971	152

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091610; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
180.081	999
181.0888	32
182.0965	242
192.0799	5
208.0758	34
210.0914	610
236.0707	83

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091611; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
165.0695	4
167.0728	19
180.0808	999
181.0886	43
182.0964	321
192.0808	6
208.0752	8
210.0914	198

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091612; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
165.0699	14
167.073	79
179.0731	11
180.0809	999
181.0884	18
182.0964	178
192.081	5
193.0883	9
210.0917	32

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091613; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 10
152.0622	14
153.0703	6
165.0699	22
167.073	127
179.0729	23
180.0809	999
181.0886	6
182.0964	63
192.0805	3
193.0887	17

NAME: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
INCHI: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
INCHIKEY: InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H12N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA091614; CAS 36507-30-9; KEGG C07496; PUBCHEM CID; INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N; CHEMSPIDER 2458;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
180.0808	21
182.0962	8
208.0759	4
210.0914	478
236.0708	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099201; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
165.0696	3
168.0801	3
193.0886	25
194.0969	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099202; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
179.0727	2
193.0893	30
194.0968	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099203; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
165.0694	2
193.0891	35
194.0967	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099204; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
179.0725	2
193.0894	36
194.0969	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099205; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
167.0858	7
177.0694	6
178.0779	1
179.0731	32
193.0892	87
194.0966	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099206; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
91.0542	4
116.0497	7
117.0572	4
152.0623	11
165.0702	15
167.0734	20
167.0857	25
176.0624	5
177.0703	15
178.0777	6
179.0732	185
191.0721	3
192.0815	35
193.0892	363
194.0969	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099207; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
89.039	5
90.0464	7
91.0543	22
116.0496	15
117.0573	31
128.0491	5
152.0621	69
154.0656	5
165.0699	67
167.0733	97
176.0623	21
177.0698	24
178.0657	50
179.0731	571
191.0734	16
192.0813	168
193.089	999
194.0968	785

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099208; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
193.0892	30
194.0967	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099209; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
193.0891	36
194.0967	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099210; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
165.0695	1
179.0729	1
193.089	40
194.0967	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099211; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
116.0495	1
152.062	2
165.0699	1
166.0775	1
167.0732	4
167.0857	10
177.07	7
178.0655	1
178.078	2
179.0731	34
192.0813	6
193.0891	86
194.0967	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099212; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
89.0382	1
91.0544	5
116.0496	6
117.0574	4
152.0622	16
165.0703	14
166.0654	3
166.0779	6
167.0731	24
167.0858	28
176.0625	5
177.0701	18
178.0656	7
178.0782	7
179.0732	193
191.0724	3
192.0813	34
193.0892	370
194.0969	999

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099213; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
89.0387	5
90.0465	6
91.0543	19
116.0496	20
117.0574	34
128.0496	6
152.0622	62
154.0656	2
165.07	68
166.0652	12
166.0778	21
167.073	101
167.0857	25
168.0808	5
176.0623	20
177.07	24
178.0653	51
178.0777	21
179.0732	582
191.0731	15
192.081	185
193.0889	999
194.0966	827

NAME: Iminostilbene; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 194.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc2Nc3ccccc3\C=C/c2cc1
INCHI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
INCHIKEY: InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H11N1
RETENTIONTIME: 11
IONMODE: Positive
Links: MassBank EA099214; CAS 256-96-2; CHEBI 47802; PUBCHEM CID; INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N; CHEMSPIDER 8857;
Comment: PrecursorMz=194.0964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
167.0736	2
177.07	4
178.0776	2
179.0726	6
192.0804	6
193.0887	40
194.0967	999

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103401; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
121.0643	3
215.1429	18
246.1854	999

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103402; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
121.0643	6
147.0799	2
215.1431	27
246.1851	389
264.1961	999

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103403; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
91.0542	11
121.0647	253
138.128	21
147.0804	124
159.0806	38
173.0959	27
215.1429	999
246.185	925
264.1958	483

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103404; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
79.0543	50
81.0699	54
91.0543	47
93.07	54
107.0855	78
121.0648	999
132.0575	19
135.0802	57
138.1276	46
147.0805	687
159.0805	186
164.1066	50
173.0959	234
183.1162	14
215.1431	770
246.1848	134

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103405; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
79.0542	54
81.0698	74
91.0542	94
93.0696	36
107.0487	12
107.0853	32
117.0703	11
121.0647	999
132.0568	41
135.0804	72
147.0804	615
159.0802	136
161.0956	26
164.1073	33
173.096	228
215.143	68

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103406; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
67.0543	14
69.0701	13
77.0383	17
79.0543	55
81.0699	84
91.0543	219
93.07	32
105.0695	12
107.0857	23
115.0538	12
117.0697	32
119.0606	14
119.0856	19
121.0649	999
132.057	60
135.0804	67
145.0647	19
147.0805	389
149.0839	31
155.0853	10
158.0725	58
159.0806	91
161.0967	12
173.0962	105

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103407; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 33
67.0542	16
77.0387	42
78.0465	19
79.0543	78
81.0699	106
91.0542	418
93.0699	26
105.0451	16
105.07	28
107.0489	45
107.0859	16
115.0541	60
117.0699	58
119.0599	15
119.0853	26
121.0648	999
128.0618	21
129.0698	24
130.0779	12
131.0489	23
132.057	65
135.0802	39
141.0696	25
144.0568	43
145.0647	17
146.0724	14
147.0804	172
148.0752	40
149.0831	28
158.0728	91
159.0803	47
161.0964	12
173.0954	32

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103408; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
121.0645	6
215.143	30
246.1852	408
264.196	999

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103409; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
79.0541	7
91.0542	17
93.0699	8
107.0855	12
121.0648	241
138.1277	25
147.0804	123
159.0804	27
164.1067	10
173.0961	25
215.1431	954
246.1851	999
264.1954	434

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103410; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
79.0543	47
81.07	23
91.0542	39
93.0699	40
107.0854	53
121.0648	999
132.0566	31
135.0803	65
138.1278	45
147.0804	710
159.0804	191
161.0961	16
164.1073	40
173.0961	271
183.1163	22
187.1122	21
215.143	791
246.1851	147

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103411; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
67.0541	6
69.0699	16
79.0542	60
81.0699	60
91.0542	87
93.0699	42
107.049	8
107.0854	33
121.0648	999
132.0569	34
135.0803	75
141.0699	6
144.0564	8
145.0649	16
147.0804	617
149.0838	22
158.0726	25
159.0803	138
161.096	17
163.0989	23
164.1069	41
173.096	203
183.1169	22
187.1126	11
215.1431	67

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103412; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
69.0697	20
77.0385	13
79.0542	67
81.0699	88
91.0542	221
93.0698	29
105.07	11
107.049	17
107.0856	20
115.0541	26
117.0701	36
119.0601	13
119.0857	16
121.0648	999
132.0569	66
135.0803	59
144.0568	19
146.0721	9
147.0804	383
148.0756	18
149.0836	37
158.0726	64
159.0803	80
164.1067	11
173.0959	111

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103413; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 35
67.0543	13
69.0699	9
77.0386	41
78.0465	15
79.0542	77
81.0699	106
91.0542	397
93.0699	15
105.0448	10
105.0698	26
107.0491	34
107.0855	8
115.0542	60
117.0699	48
119.0604	11
119.0855	20
121.0648	999
128.062	25
129.0698	17
130.0775	5
131.0491	22
132.057	66
135.0804	42
141.0698	17
144.0569	39
145.0647	24
146.0724	12
147.0804	181
148.0756	33
149.0835	31
155.0861	6
158.0726	80
159.0804	61
163.0994	7
173.0959	35

NAME: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=MKAFOJAJJMUXLW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H25N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA103414; CAS 149289-30-5; PUBCHEM CID; INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N; CHEMSPIDER 2741972;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
121.0649	1
215.1429	18
246.1853	999

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103801; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
83.0601	6
85.0759	3
94.065	6
104.0491	5
111.0555	4
145.076	5
159.0917	56
173.0711	26
176.1177	2
187.0865	85
189.089	6
204.1133	961
214.0977	999

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103802; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
104.0491	1
187.0873	2
204.1136	48
214.097	37
232.1085	999

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103803; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
56.0494	53
77.0384	6
83.0604	111
85.076	13
94.0652	15
104.0494	71
111.0553	5
145.0762	6
146.0603	4
159.0916	49
173.0711	16
187.0865	61
189.0899	11
204.1131	449
214.0975	606
232.1082	999

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103804; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 26
53.0385	8
56.0495	534
58.0651	13
77.0387	82
83.0605	998
85.0761	111
94.0652	170
104.0496	999
105.0445	12
111.0554	21
118.0653	9
145.0761	35
146.06	67
158.0604	22
159.0917	200
169.0762	7
171.0915	13
173.0709	62
185.0714	8
186.1029	9
187.0867	194
189.0898	46
199.0739	18
204.1132	488
214.0976	773
232.1085	309

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103805; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
53.0387	10
56.0495	605
58.0651	19
68.0494	13
77.0386	155
83.0605	783
85.0761	52
94.0651	185
95.0489	11
104.0495	999
105.0447	41
111.0548	12
118.0652	20
128.0493	7
130.065	16
145.0761	34
146.0599	66
158.0603	15
159.0916	121
171.0912	5
173.0711	18
187.0868	38
189.0899	23
199.074	13
204.1133	52
214.0975	78

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103806; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
53.0386	52
56.0495	992
58.065	28
68.0495	12
77.0386	485
83.0604	999
85.0759	38
94.0651	281
95.0492	63
104.0495	938
105.0447	117
118.0651	33
128.0492	32
130.0653	18
131.0603	12
132.0446	11
132.0809	12
145.0759	22
146.0602	66
158.06	13
159.0917	60
199.0734	10

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103807; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
53.0386	82
56.0495	999
58.0652	35
77.0387	628
81.045	8
83.0605	829
85.0762	13
91.054	10
94.0652	247
95.0493	81
104.0496	434
105.0448	193
118.065	22
128.05	36
130.0647	26
132.0805	27
145.0761	12
146.0596	29

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103808; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
83.0602	1
159.0923	1
187.0867	2
204.1133	45
214.0977	52
232.1084	999

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103809; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
56.0494	48
77.0386	6
83.0604	102
85.0761	11
94.0651	15
104.0495	64
111.0554	5
145.0758	5
146.0599	5
159.0918	43
173.0708	17
186.1023	2
187.0866	70
189.0894	7
199.0741	2
204.1133	430
214.0977	589
232.1083	999

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103810; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
56.0495	545
58.0651	13
68.0494	8
77.0386	71
83.0604	999
85.076	97
94.0651	150
104.0495	970
105.0448	11
111.0553	36
118.0652	11
130.0651	8
145.0761	39
146.06	72
158.06	21
159.0917	196
169.0762	7
171.0551	7
172.0636	5
173.0709	69
176.1187	6
185.071	7
186.102	6
187.0866	215
189.0897	53
199.0736	18
204.1131	504
214.0975	809
232.1083	272

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103811; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
53.0386	6
56.0495	610
58.0651	18
68.0495	8
77.0386	127
83.0604	833
85.076	57
94.0652	185
95.0491	11
104.0495	999
105.0448	29
111.0554	14
118.0651	10
128.0497	6
130.0651	14
132.0447	5
132.0804	7
145.076	31
146.06	57
158.0602	7
159.0917	101
169.0762	7
173.0713	15
185.0706	8
187.0867	46
189.0897	33
199.0744	14
204.1131	52
214.0975	84

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103812; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
53.0386	39
56.0495	867
58.0651	31
68.0494	12
77.0386	429
81.0335	9
83.0604	999
85.0761	31
92.0494	6
94.0651	277
95.0492	46
104.0495	878
105.0447	122
118.0651	30
128.0495	26
130.0653	22
132.0445	10
132.0806	15
145.0761	31
146.06	58
159.0918	69
172.0635	5
189.0896	19
199.0736	10

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103813; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
53.0386	75
56.0495	999
58.0651	18
68.0494	12
77.0386	637
81.0335	18
81.0447	9
83.0604	869
85.0761	11
91.0542	14
92.0495	7
94.0651	237
95.0492	84
104.0495	442
105.0447	237
118.0651	20
128.0494	32
130.065	18
131.0603	5
132.0808	22
145.0761	11
146.0599	24
159.0917	26
171.0546	7
172.0635	5

NAME: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3O2
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA103814; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
56.0495	6
83.0604	6
85.0761	2
94.0651	7
104.0494	3
111.0553	3
145.076	2
146.06	2
159.0917	60
173.071	24
176.1183	2
187.0866	93
189.0898	6
199.0739	1
204.1133	920
214.0976	999

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105301; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
107.0487	6
201.1274	4
246.1856	999

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105302; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
58.065	36
246.1859	151
264.1962	999

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105303; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
58.0652	978
107.049	54
133.0649	31
159.0803	7
201.1275	122
246.1852	999
264.1957	888

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105304; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
58.0652	999
81.0699	12
107.0492	186
121.0649	9
133.0649	141
145.0651	34
159.0804	44
164.1073	9
173.0959	6
201.1275	142
246.1849	98

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105305; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
58.0651	999
67.0545	4
79.0543	17
81.0698	43
107.0492	368
121.0646	21
133.0648	237
145.0649	51
159.0804	90
163.099	10
164.107	12
173.0957	5
201.1272	31

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105306; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
58.0652	999
79.0542	32
81.0699	64
91.0543	9
105.07	42
107.0493	527
121.0651	14
131.0853	15
133.0649	226
141.0701	6
145.0648	58
147.0801	7
149.0841	12
159.0807	49
163.0993	15
164.1064	6
169.0765	7

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105307; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
58.0651	999
77.0386	13
79.0542	73
81.0699	82
91.0542	20
103.0543	11
105.0699	110
107.0492	654
115.0543	12
117.07	8
121.0649	23
131.049	13
131.0852	11
133.0648	145
141.0696	14
144.0568	23
145.065	38
149.0832	13
155.06	11
159.0803	31

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105308; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
58.0651	36
107.0482	3
246.1852	135
264.196	999

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105309; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
58.0651	922
107.0491	47
133.0648	29
145.0647	5
159.0799	6
201.1273	128
246.1853	999
264.196	937

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105310; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
58.0652	999
79.0543	5
81.0699	14
107.0492	185
119.0488	3
121.0648	9
133.0648	133
145.0647	28
159.0805	53
163.0996	4
164.1069	7
173.0959	4
201.1274	131
246.1852	95

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105311; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
58.0652	999
67.0542	5
69.0697	5
79.0543	14
81.07	26
99.0804	6
105.0699	6
107.0492	370
119.049	6
121.0648	17
133.0649	222
145.0648	57
147.0806	7
159.0804	84
163.0992	9
164.1067	9
201.1274	25
246.1859	9

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105312; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
58.0652	999
67.0542	6
77.0383	5
79.0542	38
81.0699	68
91.0543	10
99.0805	6
105.0699	44
107.0492	552
121.0649	23
131.049	6
131.0859	8
133.0648	236
144.0569	11
145.0648	48
147.0807	5
149.0835	11
159.0805	67
163.0994	10

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105313; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
58.0651	999
67.0543	4
69.0699	4
77.0386	20
79.0542	55
81.0699	57
91.0543	21
103.0542	9
105.0699	100
107.0492	603
115.0542	9
117.0699	9
121.0648	14
131.0491	10
131.0855	12
133.0648	145
141.0699	11
144.0569	17
145.0648	29
149.0834	8
155.0604	8
159.0805	26
169.076	8

NAME: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIKEY: InChIKey=KYYIDSXMWOZKMP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H25N1O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA105314; CAS 93413-62-8; PUBCHEM CID; INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N; CHEMSPIDER 111300;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
107.0483	2
201.1273	4
246.1855	999

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253501; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
270.0795	999

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253502; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
270.0797	999
302.106	864

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253503; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
132.0803	2
146.097	1
147.1043	18
148.112	3
174.0914	15
189.1149	10
206.1177	2
252.0701	1
270.0793	999
302.1056	12

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253504; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
68.0495	15
130.0776	2
131.0729	1
131.0859	1
132.0808	200
145.0886	7
146.0965	39
147.1044	489
148.1121	84
159.1042	13
160.1119	4
174.0916	527
188.1071	2
189.1149	77
190.1227	10
204.1021	7
206.1176	42
252.0692	16
270.0797	999

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253505; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
59.0491	1
68.0495	29
91.0538	1
105.0699	9
107.0857	2
118.0646	2
119.0853	3
120.0808	2
121.0889	2
122.0966	1
129.0692	1
130.078	5
131.0729	10
131.0857	6
132.0809	819
133.0885	6
134.0964	4
144.081	8
145.0887	18
146.0965	195
147.1043	409
148.1121	134
158.0964	10
159.1043	37
160.1122	7
174.0915	999
176.1067	1
188.1067	3
189.1148	16
190.1228	4
204.102	15
206.1176	21
252.0691	5
270.0804	118

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253506; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 40
59.0492	1
68.0495	23
79.0543	3
85.0524	1
91.0543	4
103.0541	4
105.0699	69
106.0775	3
107.0854	3
117.0573	13
118.0652	9
119.0855	7
120.0808	8
121.0886	5
122.0964	1
129.0699	3
130.0649	4
130.0782	4
131.073	64
131.0854	5
132.0808	999
133.0759	5
133.0885	12
134.0962	7
144.0807	25
145.0886	17
146.0966	446
147.1042	77
148.112	77
156.0807	1
158.0964	26
159.1042	22
160.0755	1
160.1116	2
174.0915	611
176.107	2
188.1071	3
204.1017	6
206.1181	3
270.0967	4

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253507; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
59.0493	1
68.0495	16
77.0385	6
79.0543	18
91.0543	12
103.0543	15
105.07	210
106.0653	3
106.0777	4
107.0728	1
107.0859	2
115.0541	5
117.0574	94
118.0652	15
119.0855	7
120.0807	11
121.0888	6
123.0809	1
129.0698	10
130.0652	24
130.0773	2
131.0731	234
132.0808	999
133.076	10
133.0886	15
134.0964	8
144.0808	46
145.0888	13
146.0966	558
147.1041	11
148.1121	33
156.0802	1
158.0965	45
159.1043	7
160.1118	1
174.0914	243
270.097	2

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253508; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
270.0795	999
302.1057	813

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253509; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
132.0805	2
147.1044	18
148.1122	4
174.0913	11
189.1149	10
206.1178	3
252.0694	1
270.0796	999
302.1059	12

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253510; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
68.0495	15
130.0777	2
131.0732	1
131.0856	2
132.0809	211
144.0802	1
145.0887	9
146.0966	44
147.1043	505
148.1121	91
159.1043	16
160.1121	6
174.0914	550
188.107	2
189.1149	83
190.1226	12
204.102	7
206.1176	46
252.069	15
270.0794	999

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253511; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
68.0495	30
105.0699	12
107.0857	2
117.057	1
118.0652	2
119.0856	3
120.0808	4
121.0886	4
129.0698	1
130.065	1
130.0777	7
131.073	11
131.0857	5
132.0808	836
133.0885	5
134.0964	4
144.0808	9
145.0886	19
146.0965	192
147.1044	411
148.1121	141
158.0965	10
159.1043	36
160.1121	7
174.0913	999
176.1076	1
188.107	3
189.1149	17
190.1227	4
204.1019	16
206.1176	20
252.0689	6
270.0796	113
270.098	10

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253512; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 39
68.0495	22
79.0542	3
91.0543	3
103.0541	2
105.0699	62
106.0777	1
107.0856	4
115.0542	1
117.0572	11
118.0652	7
119.0855	7
120.0808	8
121.0886	5
122.0964	1
129.0699	4
130.0652	4
130.0777	2
131.073	69
131.0856	6
132.0808	999
133.076	5
133.0886	13
134.0964	6
144.0808	25
145.0886	19
146.0965	434
147.1043	82
148.1121	79
156.0807	1
158.0964	29
159.1043	20
160.076	1
160.1121	4
174.0914	582
176.1072	2
188.1071	1
204.102	6
206.1174	1
270.0787	2

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253513; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 36
59.0491	1
68.0495	18
77.0386	5
79.0542	16
91.0543	11
103.0542	17
105.07	201
106.0653	3
106.0777	3
107.073	1
107.0857	2
115.0543	3
117.0573	89
118.0652	18
119.0856	10
120.0808	15
121.0886	7
123.0802	1
129.07	8
130.0651	25
130.0774	2
131.073	241
132.0808	999
133.076	12
133.0885	14
134.0964	11
144.0808	45
145.0886	14
146.0965	549
147.1043	10
148.112	33
156.0808	2
158.0964	41
159.1043	8
174.0914	242
188.1074	1

NAME: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1057
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
INCHI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
INCHIKEY: InChIKey=RVSCDWJKJDBFRS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H19NO5S
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA253514; INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N; CHEMSPIDER 28290251;
Comment: PrecursorMz=302.1057, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
270.0795	999

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253601; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
206.1177	30
220.0968	999

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253602; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
176.1073	1
178.1228	5
206.1176	46
220.0968	999
252.1229	446

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253603; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
132.0808	9
146.0965	8
148.0755	1
148.1121	10
176.107	9
178.1227	25
206.1177	42
220.0968	999
252.1231	7

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253604; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
91.054	2
105.0699	28
106.0777	4
107.0856	33
117.0574	5
118.0651	11
119.0857	2
120.0808	8
121.065	1
130.0651	3
131.0731	21
131.0858	4
132.0808	199
133.0757	1
133.0886	25
146.0965	90
148.0757	21
148.1121	216
158.0964	6
164.1077	1
174.0911	5
176.107	56
178.1226	35
192.102	11
196.0737	1
206.1177	7
220.0968	999

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253605; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 39
77.0387	3
79.0543	32
91.0542	75
93.07	7
103.0543	36
105.07	452
106.0778	74
107.0856	199
116.0617	8
117.0574	126
118.0652	175
119.049	3
119.0602	9
119.0856	31
120.0808	83
121.0649	10
121.0886	8
121.1012	10
129.0699	13
130.0651	39
131.073	261
131.0858	32
132.0808	999
133.0528	15
133.0762	20
133.0886	243
134.0965	7
143.0725	8
146.0965	252
147.1048	11
148.0758	79
148.1121	871
149.0599	13
158.0964	16
174.0913	18
176.107	98
178.1229	16
192.102	21
220.0969	619

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253606; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 42
77.0387	48
79.0543	150
91.0543	228
93.07	25
95.049	7
103.0543	154
105.07	980
106.0777	137
107.0729	15
107.0855	147
115.0542	7
116.0622	16
117.0573	401
118.0652	405
119.0497	6
119.0604	27
119.0855	53
120.0808	135
121.0647	24
121.0889	17
121.1015	10
123.0806	5
129.0698	16
130.0652	137
131.073	480
131.0855	30
132.0808	999
133.0524	34
133.0759	21
133.0886	287
134.0965	11
143.0728	14
144.0804	6
146.0603	12
146.0965	155
148.0757	48
148.1121	488
149.0596	13
158.0963	9
174.0916	10
176.1075	28
220.0973	65

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253607; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 40
77.0387	154
79.0543	351
91.0543	405
93.0697	25
95.0493	18
103.0543	329
104.0495	10
104.0618	5
105.045	77
105.07	999
106.0652	15
106.0778	106
107.0734	15
107.0856	47
109.0645	6
115.0546	14
116.062	23
117.0574	583
118.0652	479
119.0493	9
119.0604	34
119.0854	29
120.0808	110
121.0651	15
121.0882	15
129.0698	13
130.0652	290
131.0731	441
132.0808	710
133.0522	34
133.0763	12
133.0886	147
134.0967	5
143.073	13
144.0804	11
146.0603	9
146.0965	59
148.076	13
148.1121	131
149.0593	8

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253608; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
146.0962	1
176.1076	1
178.1225	5
206.1176	44
220.0968	999
252.1229	450

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253609; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
132.0808	8
146.0965	8
148.0761	1
148.1121	10
176.1069	9
178.1227	25
206.1177	41
220.0968	999
252.1229	5

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253610; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
79.054	1
91.0542	2
103.0543	1
105.0699	26
106.0777	4
107.0855	33
117.0574	4
118.0651	10
119.0856	1
120.0807	8
121.0648	1
130.0654	1
131.073	19
131.0854	4
132.0808	195
133.0759	1
133.0886	26
134.0964	1
146.0965	88
147.1042	2
148.0757	17
148.1121	212
158.0967	4
164.1072	1
174.0912	5
176.107	55
178.1227	33
192.1019	8
206.1176	9
220.0968	999

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253611; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 42
79.0542	23
91.0542	66
93.07	7
103.0543	31
105.07	470
106.0649	4
106.0778	74
107.0855	193
115.0543	3
116.0623	7
117.0574	120
118.0651	162
119.0604	8
119.0855	27
120.0807	74
121.0649	9
121.0886	5
121.1014	7
123.0806	2
129.0701	8
130.0652	45
131.073	265
131.0856	39
132.0808	999
133.0523	13
133.0761	15
133.0886	239
134.0963	6
143.0731	9
144.0804	2
146.0965	248
147.1043	14
148.0758	70
148.1121	846
149.0596	10
158.0967	11
164.1068	6
174.0914	13
176.107	100
178.1224	15
192.102	23
220.0969	627

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253612; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 39
77.0386	38
79.0542	140
91.0542	204
93.0698	15
95.0488	3
103.0543	148
105.0699	972
106.0651	7
106.0777	122
107.073	11
107.0855	127
115.0542	11
116.0621	16
117.0573	404
118.0651	369
119.0491	3
119.0603	25
119.0856	45
120.0808	116
121.0648	19
121.0887	12
129.07	12
130.0652	138
131.073	484
132.0808	999
133.0523	31
133.076	22
133.0885	296
134.0964	11
143.0728	15
146.06	9
146.0964	141
148.0757	43
148.112	485
149.0597	10
158.0965	7
174.0908	8
176.107	22
220.0968	69

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253613; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
77.0386	129
79.0543	362
91.0542	388
93.0699	25
95.0491	15
103.0543	338
104.0495	12
104.062	8
105.0448	75
105.0699	999
106.0653	9
106.0777	104
107.0729	13
107.0855	60
109.0647	4
115.0543	15
116.0622	22
117.0573	655
118.0651	502
119.049	5
119.0603	27
119.0856	26
120.0808	108
121.0648	14
121.0885	15
123.0803	4
129.0696	5
130.0651	310
131.073	454
132.0808	703
133.0523	32
133.0759	9
133.0886	163
134.0963	10
143.0728	9
146.0601	8
146.0966	48
147.1035	5
148.0755	9
148.1121	117
149.0597	6
196.0717	6

NAME: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.123
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
INCHI: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
INCHIKEY: InChIKey=MHGMSAFPNAKIRZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17NO4
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA253614; CAS 1086384-49-7; INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N; CHEMSPIDER 28290253;
Comment: PrecursorMz=252.123, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
206.1177	30
220.0968	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255001; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
60.0556	262
71.0604	7
85.0509	73
88.0869	29
113.0822	56
130.1088	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255002; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
60.0557	63
71.0603	4
85.0511	11
88.087	4
113.0822	7
130.1089	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255003; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
60.0557	133
71.0604	19
85.0509	29
88.087	24
113.0821	20
130.1088	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255004; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
60.0557	408
68.0244	5
71.0604	172
85.0509	127
88.0869	146
113.0821	82
130.1088	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255005; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
60.0557	999
68.0243	27
71.0604	919
85.0509	440
88.087	494
113.0822	279
130.1088	879

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255006; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
60.0556	546
68.0244	49
71.0604	999
85.0509	356
88.087	325
96.0554	7
113.0822	186
130.1088	171

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255007; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
60.0556	282
68.0243	65
71.0604	999
85.0509	219
88.0869	155
96.0554	7
113.0821	95
130.1082	20

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255008; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
60.0556	50
71.0602	4
85.0508	8
88.0869	4
113.0823	6
130.1088	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255009; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
60.0557	137
68.0243	1
71.0604	18
85.0509	26
88.0869	22
113.0822	19
130.1088	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255010; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
60.0557	404
68.0244	5
71.0604	154
85.0509	123
88.087	131
113.0822	83
130.1088	999

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255011; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
60.0556	999
68.0244	30
71.0604	868
85.0509	413
88.087	471
113.0822	259
130.1088	897

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255012; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
60.0557	537
68.0243	43
71.0604	999
85.0509	309
88.087	306
96.0557	6
113.0822	171
130.1087	149

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255013; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
60.0557	294
68.0243	71
71.0604	999
85.0509	198
88.087	162
96.0556	7
113.0822	79
130.1087	19

NAME: Metformin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 130.1087
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN(C)C(=N)NC(N)=N
INCHI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
INCHIKEY: InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H11N5
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA255014; CAS 657-24-9; CHEBI 6801; HMDB HMDB01921; KEGG C07151; PUBCHEM CID; INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N; CHEMSPIDER 3949;
Comment: PrecursorMz=130.1087, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
60.0557	308
71.0604	9
85.051	77
88.087	28
113.0822	56
130.1088	999

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 35
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255501; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 34
113.0417	9
114.0917	2
115.0575	64
130.0684	34
142.0863	16
156.084	50
159.0471	14
166.0862	43
174.0581	26
182.0637	16
184.0966	44
194.1534	6
200.074	43
202.0897	999
217.1001	51
219.1158	83
220.1327	4
226.1261	23
227.0848	7
238.1435	66
245.0948	16
246.0791	102
252.106	5
263.1058	100
270.1152	25
272.1305	11
297.1628	18
298.1466	16
313.1576	53
315.1734	447
323.1413	15
324.1256	16
341.1527	217
342.1366	581

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 15
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255502; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 22
97.0644	37
98.0964	3
113.0416	2
115.0574	6
130.0684	11
156.0837	4
166.0866	2
174.058	5
184.0977	2
200.0733	3
202.0894	60
217.101	4
219.116	14
226.1248	2
238.1442	5
246.079	6
263.1059	9
313.1584	7
315.1733	62
341.1528	13
342.1367	30
359.1636	999

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 30
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255503; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 31
55.0179	14
67.0542	20
69.0698	138
79.0542	110
96.0804	8
97.0648	999
98.0963	75
113.0419	75
114.0913	10
115.0575	24
130.0684	192
142.086	21
156.0842	69
166.0861	9
174.0579	34
182.064	11
184.0965	24
200.0737	62
202.0895	323
217.1003	14
219.1159	277
226.1248	13
238.1439	51
245.0953	23
246.0794	9
252.1047	7
263.106	47
313.1571	9
315.1734	35
342.138	11
359.164	51

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 45
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255504; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
55.0178	17
67.0542	26
69.0699	125
79.0542	102
81.07	4
96.0806	11
97.0648	999
98.0964	76
113.0419	92
115.0572	4
122.0968	5
130.0684	115
142.0857	6
156.0839	27
174.0589	5
200.0737	24
202.0895	33
219.1162	20

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 60
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255505; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
55.0178	11
67.0542	30
69.0698	175
77.0383	7
79.0541	122
81.0699	11
96.0808	21
97.0647	999
98.0963	72
113.0418	96
115.0574	4
122.0962	4
130.0684	64
156.0837	9
202.0896	6

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 75
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255506; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
55.0178	12
67.0542	47
69.0698	283
77.0386	18
79.0542	204
81.0697	25
96.0808	27
97.0647	999
98.0963	50
105.0452	9
113.0419	83
130.0683	25

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 90
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255507; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
55.0179	61
67.0543	91
69.0699	490
77.0387	55
79.0542	343
81.0701	45
96.0808	45
97.0647	999
98.0964	60
105.0446	20
113.0419	121
130.0686	21

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 15
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255508; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 22
69.0697	3
97.0645	32
98.0966	5
115.0573	6
130.0684	9
142.0863	2
156.0841	5
174.058	4
184.0968	2
200.074	4
202.0893	63
217.1008	4
219.116	17
238.1438	5
245.0958	3
246.0787	4
263.1058	9
313.1576	4
315.1733	74
341.153	15
342.1365	29
359.1635	999

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 30
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255509; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 33
55.0178	13
67.0542	17
69.0698	117
79.0542	107
96.0807	7
97.0648	999
98.0963	72
113.0418	57
114.0912	7
115.0576	19
122.0961	4
130.0684	202
142.0862	20
156.084	74
166.0859	11
171.0943	4
174.0581	32
182.0631	11
184.0967	26
194.1539	6
200.0738	49
202.0894	276
217.1003	11
219.116	267
220.1331	12
238.1433	37
245.095	23
252.1051	7
263.106	45
313.1572	10
315.1735	29
342.1361	11
359.1627	40

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 45
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255510; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
55.0177	8
67.0542	17
69.0698	119
79.0542	106
81.07	7
96.0806	17
97.0648	999
98.0964	75
113.0418	80
130.0684	124
142.086	8
156.084	22
171.0957	3
184.0963	11
200.0739	20
202.0894	44
219.1158	18
220.1326	6

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 60
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255511; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
55.0178	8
67.0542	18
69.0698	154
79.0542	116
81.0699	6
96.0806	28
97.0648	999
98.0963	60
113.0418	81
130.0683	57
156.0835	7

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 75
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255512; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
67.0542	58
69.0698	249
77.0384	17
79.0542	190
81.0698	18
96.0807	44
97.0647	999
98.0964	50
113.0419	88
130.0686	34
202.0905	19

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 90
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255513; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
67.0542	114
69.0698	527
77.0386	59
79.0541	348
97.0647	999
113.0418	96

NAME: Cilastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 359.1635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
INCHI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
INCHIKEY: InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N
COLLISIONENERGY: 35
FORMULA: C16H26N2O5S
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA255514; CAS 82009-34-5; KEGG D07698; PUBCHEM CID; INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N; CHEMSPIDER 4940183;
Comment: PrecursorMz=359.1635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 31
115.0575	50
122.0963	7
130.0684	19
142.0861	16
156.0839	34
159.0473	14
166.0861	35
174.058	18
182.0632	13
184.0966	44
194.1536	5
200.0735	31
202.0895	999
217.1001	40
219.1158	74
226.126	14
227.0845	8
238.1434	48
245.0954	10
246.0791	92
263.1055	88
270.115	15
272.1312	6
297.1628	11
298.1466	15
313.1576	49
315.1732	417
323.1417	21
324.126	11
341.1525	208
342.1364	546

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256101; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
93.0698	1
95.0855	7
119.0853	6
137.0961	31
154.1227	999
155.1066	67
172.1335	54

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256102; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
137.0967	1
154.1226	80
155.1066	5
172.1334	999

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256103; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
55.0178	3
67.0542	2
93.0699	2
95.0856	10
109.1011	3
119.0854	10
137.0961	37
154.1227	440
155.1066	23
172.1333	999

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256104; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
55.0178	31
67.0542	28
91.0542	33
93.0698	26
95.0855	80
109.1012	47
112.1124	2
119.0856	116
126.1276	5
136.1121	10
137.0961	237
154.1228	999
155.1067	42
172.1333	525

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256105; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
55.0178	112
67.0543	136
79.0544	6
81.0698	9
91.0543	132
93.0699	100
95.0855	309
109.1012	180
110.0963	28
112.1123	9
119.0855	344
126.1278	31
136.1121	52
137.0961	484
154.1226	999
155.1065	34
172.1331	153

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256106; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
55.0178	253
65.0386	13
67.0542	458
69.0698	14
77.0384	15
79.0542	14
81.0698	70
83.0495	12
91.0542	380
93.0699	293
95.0855	999
109.1012	409
110.0964	84
112.1122	42
117.0697	12
119.0855	517
126.1277	50
136.1121	117
137.096	479
154.1228	649
172.1327	14

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256107; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
55.0178	201
55.0541	19
65.0387	20
67.0543	522
69.0701	25
72.0445	7
77.0387	23
79.0542	25
80.0498	14
81.0699	91
83.0491	8
83.0854	12
91.0542	365
93.0699	281
95.0856	999
107.0851	14
109.1012	248
110.0965	66
112.112	20
117.0702	14
119.0856	202
126.128	20
136.1121	62
137.0961	116
154.1223	121

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256108; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
137.0962	4
154.1227	84
155.1067	6
172.1334	999

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256109; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
55.0178	3
67.0542	2
91.0544	2
95.0856	9
109.1011	3
119.0856	11
137.0962	38
154.1228	471
155.1067	23
172.1334	999

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256110; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
55.0178	32
67.0542	27
81.0699	2
91.0542	29
93.0699	23
95.0856	70
109.1012	43
110.0965	5
112.112	2
119.0856	114
126.1278	4
136.112	7
137.0962	239
154.1228	999
155.1067	35
172.1333	508

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256111; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
55.0178	105
65.0386	3
67.0542	130
77.0385	3
79.0541	6
81.0699	12
91.0542	113
93.0699	106
95.0856	306
109.1012	187
110.0964	27
112.1121	14
117.0697	3
119.0856	335
126.1278	25
136.112	54
137.0961	465
154.1227	999
155.1066	30
172.1331	135

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256112; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
55.0178	244
65.0386	10
67.0542	428
69.0699	17
71.0491	6
72.0442	5
77.0385	16
79.0543	22
81.0699	58
83.0855	16
91.0542	354
93.0699	277
95.0856	999
107.0858	9
109.1012	426
110.0964	88
112.112	36
117.0696	9
119.0855	486
126.1277	46
136.1121	115
137.0961	478
154.1226	662
155.1066	16

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256113; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
55.0179	169
55.0543	9
65.0386	16
67.0543	498
69.0699	20
71.0492	8
77.0386	21
79.0543	19
80.0496	10
81.0699	69
83.0492	9
83.0856	7
91.0543	363
93.0699	256
95.0856	999
107.0855	11
109.1012	224
110.0965	55
112.1122	11
117.0699	14
119.0856	204
126.1279	14
136.1121	59
137.0962	117
154.1227	104

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17NO2
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA256114; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
93.0697	1
95.0855	5
119.0855	4
137.0961	31
154.1228	999
155.1066	64
172.1334	3

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 35
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256401; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
126.0914	409
154.0863	999

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 15
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256402; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
69.0335	4
126.0914	999
154.0863	527
171.1128	131

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 30
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256403; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
69.0336	7
98.0601	3
98.0966	3
126.0914	999
154.0863	139
171.1134	9

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 45
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256404; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
69.0335	7
98.0962	7
126.0914	999
154.0858	17

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 60
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256405; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
58.065	5
69.0336	25
98.0601	5
98.0965	24
126.0914	999

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 75
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256406; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
58.065	17
69.0335	121
70.0652	6
71.0492	6
98.0599	9
98.0964	77
126.0913	999

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 90
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256407; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
58.0651	47
69.0335	394
70.065	24
71.0492	10
98.06	19
98.0964	170
126.0913	999

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 15
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256408; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
126.0913	999
154.0862	507
171.1126	139

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 30
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256409; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
126.0913	999
154.0862	131
171.1126	12

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 45
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256410; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
69.0334	5
98.0964	7
126.0913	999
154.0856	21

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 60
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256411; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
69.0335	21
98.06	4
98.0964	23
126.0914	999

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 75
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256412; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
58.065	20
69.0335	103
98.0601	8
98.0964	68
126.0913	999

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 90
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256413; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 5
58.0651	42
69.0335	293
98.0601	15
98.0964	130
126.0913	999

NAME: Levetiracetam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC[C@H](C(=O)N)N1CCCC1=O
INCHI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
INCHIKEY: InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N
COLLISIONENERGY: 35
FORMULA: C8H14N2O2
RETENTIONTIME: 3
IONMODE: Positive
Links: MassBank EA256414; CAS 102767-28-2; KEGG C07841; PUBCHEM CID; INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N; CHEMSPIDER 390096;
Comment: PrecursorMz=171.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
126.0913	413
154.0862	999

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256601; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
84.9597	999
88.0192	14
113.023	8
113.9985	290

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256602; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
131.025	999

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256603; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
84.9597	137
88.0189	2
113.9985	40
131.025	999

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256604; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
58.0087	8
60.0246	1
84.9597	214
88.0193	22
113.0149	2
113.9985	337
131.025	999

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256605; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
58.0087	27
84.9597	253
88.0192	61
113.0143	8
113.9984	999
131.025	666

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256606; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
58.0087	46
60.0244	6
84.9597	162
88.0193	52
113.0145	13
113.9985	999
131.025	196

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256607; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
58.0087	128
60.0244	13
84.9597	156
88.0193	53
113.0146	16
113.9985	999
131.025	63

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256608; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
84.9596	161
131.025	999

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256609; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
84.9596	239
113.9984	41
131.025	999

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256610; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
58.0087	7
84.9596	382
88.0193	12
113.0144	2
113.0234	2
113.9985	343
131.025	999

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256611; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
58.0087	25
60.0244	4
84.9596	522
88.0192	53
113.0144	9
113.9985	999
131.025	656

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256612; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
58.0087	46
60.0243	4
84.9596	279
88.0192	49
113.0145	14
113.9985	999
131.025	177

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256613; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
58.0087	124
60.0243	13
84.9596	310
88.0192	54
113.0144	16
113.9984	999
131.025	64

NAME: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 131.0251
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC1=CNC(=O)NC1=O
INCHI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
INCHIKEY: InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H3FN2O2
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA256614; CAS 51-21-8; CHEBI 46345; KEGG C07649; PUBCHEM CID; INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N; CHEMSPIDER 3268;
Comment: PrecursorMz=131.0251, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
84.9596	999
88.0195	3
113.0231	6
113.9985	78

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 35
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256701; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
246.1851	999

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 15
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256702; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
58.0651	166
246.1851	9
264.1959	999

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 30
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256703; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
58.0652	999
246.1851	27
264.196	383

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 45
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256704; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
56.0494	4
58.0651	999

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 60
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256705; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
58.0651	999
121.0646	7

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 75
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256706; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
58.0651	999
121.0646	9

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 90
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256707; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
58.0652	999
121.0651	6

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 15
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256708; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
58.0652	166
246.185	9
264.1961	999

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 30
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256709; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
56.0492	2
58.0651	999
246.185	25
264.1962	403

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 45
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256710; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
58.0651	999
246.186	3
264.1956	9

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 60
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256711; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
56.0495	4
58.0651	999
121.0648	4

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 75
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256712; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
58.0651	999
121.0648	10

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 90
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256713; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
56.0494	2
58.0651	999
121.0647	7

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 35
FORMULA: C16H25NO2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA256714; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
246.185	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257201; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
58.0649	4
86.0964	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257202; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
86.0962	66
235.1805	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257203; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
58.065	17
86.0964	927
235.1805	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257204; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
58.0651	19
86.0965	999
235.1814	65

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257205; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
58.0651	24
86.0965	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257206; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
58.0651	51
86.0964	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257207; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
58.0651	110
86.0964	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257208; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
86.0964	76
235.1805	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257209; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
58.065	16
86.0964	963
235.1806	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257210; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
58.0651	17
86.0965	999
235.1797	50

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257211; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
58.0651	24
86.0964	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257212; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
58.0651	58
86.0964	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257213; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
58.0651	105
86.0964	999

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H22N2O
RETENTIONTIME: 4.2
IONMODE: Positive
Links: MassBank EA257214; CAS 137-58-6; CHEBI 6456; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
58.065	3
86.0964	999

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257901; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
62.9993	2
78.0105	4
94.0048	1
106.0419	313
110.0002	2
120.021	18
138.0314	1
140.003	609
142.0186	248
155.9975	3
171.0079	2
185.0242	20
197.0243	1
199.0397	13
225.0557	4
233.001	999

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257902; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
140.0029	1
261.0319	999

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257903; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
58.0651	2
62.9995	1
106.0418	65
110.0001	2
120.0208	9
138.0315	10
140.0029	94
142.0185	43
185.0241	2
199.0394	2
233.0008	96
261.0319	999

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257904; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
56.0495	28
58.0651	31
62.9995	11
70.0651	8
78.0105	9
91.9898	2
94.0054	3
104.0264	1
106.0419	358
110.0002	40
112.0158	4
120.0209	155
122.0365	2
138.0315	140
140.003	999
142.0185	334
154.019	3
155.9973	5
171.0084	5
174.0082	2
185.0242	18
197.0245	2
199.0396	12
203.9739	3
221.0004	1
225.0546	2
233.0008	290
261.0321	595

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257905; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
56.0495	55
58.0651	40
62.9996	47
70.0651	17
78.0105	22
91.9897	8
94.0052	11
102.0102	13
104.0262	11
106.0418	219
110.0002	42
111.9719	3
112.0157	13
113.9869	1
114.0104	1
120.0209	193
124.0158	1
127.9662	1
132.0206	1
138.0315	130
140.0029	999
141.9823	35
142.0185	271
154.0183	5
155.998	4
167.9976	5
171.0086	7
174.0079	1
185.0239	5
197.0237	2
199.0396	3
203.9742	4
233.0007	35
261.0328	32

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257906; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 27
54.0339	2
56.0495	119
57.0573	2
58.0651	66
62.9996	186
64.9785	4
66.9943	2
70.0652	28
78.0105	49
87.9948	2
91.9896	27
94.0052	24
102.0103	34
104.0262	44
106.0418	161
110.0001	34
111.9718	9
112.0157	34
113.9871	8
114.0104	4
120.0209	191
124.0156	9
138.0315	85
140.0029	999
141.9821	64
142.0184	233
155.9981	2

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257907; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 29
54.0339	9
56.0494	287
58.0651	136
62.9996	757
68.0494	11
70.065	47
78.0105	138
79.9895	18
80.0262	11
91.9896	115
94.0052	69
98.0004	15
102.0102	75
104.0261	116
106.0052	64
106.0418	188
110.0002	39
111.9715	27
112.0158	75
113.9873	15
114.0104	12
120.0208	233
123.9713	26
124.0157	22
127.9666	7
138.0314	56
140.0027	999
141.9818	90
142.0183	209

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257908; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
106.0418	1
233.0017	1
261.0322	999

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257909; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
56.0494	1
58.0652	1
106.0419	61
110.0002	2
120.021	7
138.0315	7
140.003	91
142.0186	40
185.0241	1
233.001	87
261.0321	999

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257910; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 32
56.0495	26
58.0651	29
62.9996	10
70.0651	9
78.0105	9
91.9896	1
94.0051	4
102.0103	4
104.026	2
106.0419	346
110.0002	43
112.0158	3
120.0209	163
122.0363	2
132.0208	1
138.0315	151
140.0028	999
142.0185	327
154.0182	2
155.9976	5
163.0632	1
167.9974	4
171.0085	6
174.0083	1
185.0241	16
197.024	4
199.0398	12
203.9739	3
220.9998	1
225.0553	1
233.0009	269
261.0322	580

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257911; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
56.0495	58
58.0651	40
62.9996	40
64.9786	1
66.9944	1
70.0652	16
78.0105	20
80.0261	1
91.9896	9
92.0262	1
94.0053	10
102.0104	12
104.0262	10
106.0419	219
110.0002	44
111.9715	3
112.0159	13
120.0209	200
122.0365	2
123.9712	1
124.016	2
127.9663	3
132.0207	2
138.0315	139
140.0028	999
141.982	35
142.0185	298
154.0185	4
155.9973	4
167.9976	5
171.0085	7
174.0075	1
185.024	4
199.0397	3
203.9737	3
221.0019	1
233.0007	41
261.0321	29

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257912; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 35
54.0338	2
56.0495	119
58.0651	59
62.9996	201
64.9787	3
66.9944	4
70.0651	26
78.0105	54
79.9895	5
80.0263	2
91.9896	34
92.0262	4
94.0053	28
98.0003	2
102.0103	30
104.0262	43
106.0052	16
106.0418	185
110.0002	35
111.9715	10
112.0158	30
113.9872	7
114.0104	3
120.0209	210
123.9713	7
124.0157	8
127.9665	2
132.0208	2
138.0314	95
140.0029	999
141.9819	72
142.0185	267
154.0184	6
155.9974	2
171.009	3

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257913; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
54.0337	7
56.0494	257
57.0573	11
58.0651	116
62.9996	671
64.9787	27
66.9944	6
68.0495	13
70.0651	48
78.0105	134
79.9896	22
87.9948	7
91.9896	107
94.0052	53
98.0002	9
102.0103	71
104.0261	107
106.0052	48
106.0417	167
110.0001	41
112.0158	79
113.9872	14
120.0209	208
123.9712	21
124.0157	29
127.9664	8
138.0313	58
140.0028	999
141.9819	98
142.0184	214

NAME: Cyclophosphamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(CCCl)P1(=O)NCCCO1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA257914; CAS 50-18-0; CHEBI 4027; KEGG D07760; PUBCHEM CID; INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N; CHEMSPIDER 2804;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
78.0106	3
94.0048	1
106.0419	299
110.0002	3
120.021	17
122.0363	1
138.0314	1
140.0029	613
142.0186	240
155.9976	4
163.0633	1
171.0083	2
185.0242	20
197.0241	3
199.0398	12
225.0558	6
233.0009	999

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 35
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258001; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
250.1598	18
268.1476	258
270.2674	9
296.1426	609
426.1841	999
507.2405	37
533.2211	211
703.3082	115

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 15
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258002; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
140.0524	50
171.0948	265
197.0745	33
268.1473	433
296.1423	999
426.1842	207
530.2033	15
721.3193	98

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 30
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258003; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
98.0056	61
140.0528	231
171.0949	858
197.0742	723
250.1591	58
268.1476	999

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 45
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258004; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
70.9949	27
91.054	15
98.0058	165
117.0692	17
140.0527	999
171.0949	340
197.074	867
250.1584	66

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 60
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258005; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
70.9949	42
91.0546	11
98.0059	140
117.07	25
140.0528	999
171.095	32
172.0786	14
197.074	70
250.1605	13

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 75
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258006; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
70.995	136
91.054	23
98.0059	175
117.0695	31
120.0808	16
140.0528	999
172.0786	13

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 90
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258007; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
70.995	751
91.0538	39
98.0058	393
140.0527	999

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 15
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258008; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
140.0525	49
171.095	282
268.1476	403
296.1426	999
426.1844	217
721.3193	78

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 30
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258009; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
98.0058	50
140.0527	242
171.0949	870
197.0742	805
250.1587	82
268.1476	999
296.1422	150

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 45
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258010; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
70.9948	27
98.0059	116
140.0528	999
171.0949	302
197.0742	797
250.1594	49
268.1472	47

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 60
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258011; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
70.995	39
91.0542	21
98.0058	148
117.0696	20
140.0528	999
171.095	44
197.0741	83

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 75
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258012; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
70.995	128
91.0539	18
98.0058	192
120.0808	16
140.0528	999

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 90
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258013; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
70.995	694
91.0541	66
98.0058	353
117.0696	63
140.0527	999
530.2074	37

NAME: Ritonavir; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 721.32
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
INCHI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
INCHIKEY: InChIKey=NCDNCNXCDXHOMX-FDEOAKKQSA-N
COLLISIONENERGY: 35
FORMULA: C37H48N6O5S2
RETENTIONTIME: 13.6
IONMODE: Positive
Links: MassBank EA258014; CAS 155213-67-5; PUBCHEM CID; INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N; CHEMSPIDER 54917;
Comment: PrecursorMz=721.32, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
250.1592	27
268.1474	261
270.2681	23
296.1423	655
426.1839	999
507.2407	40
533.2208	161
703.3078	93

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 35
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258301; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
153.0704	1
178.0777	1
180.0811	5
190.0652	10
206.084	4
207.0918	28
235.0978	142
291.1493	57
306.1715	242
352.177	49
362.2229	234
408.2286	396
418.2236	999

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 15
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258302; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 15
178.0776	4
180.0807	26
190.0648	33
206.0846	10
207.0918	224
235.0977	999
278.166	5
291.1493	963
306.1715	686
352.1769	380
362.2228	534
390.2283	5
408.2282	545
418.2235	670
436.2341	283

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 30
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258303; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 21
84.081	5
98.0597	3
153.0702	3
178.0773	15
179.0851	8
180.0808	69
190.065	61
191.0725	3
194.0963	31
205.0758	2
206.0839	24
207.0917	999
209.1068	10
210.0913	16
235.0977	961
263.1547	3
278.1641	3
291.1492	900
306.1712	272
352.1766	43
362.2223	38

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 45
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258304; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
79.0544	1
80.0495	2
84.081	4
98.06	2
115.0538	4
129.0451	2
140.0495	10
153.0699	33
163.0545	3
165.0699	4
166.0648	2
167.0728	8
178.0777	60
179.0855	17
180.0808	237
190.0651	169
191.0729	18
193.0894	8
194.0964	47
196.0759	4
205.0763	17
206.0839	111
207.0917	999
208.0755	80
209.1071	33
210.0913	42
235.0977	163
273.139	1
290.14	1
291.1493	162

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 60
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258305; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 40
79.0545	5
80.0494	9
84.0811	3
105.0447	7
115.0539	13
129.0445	11
129.0697	3
140.0494	48
141.0701	6
151.0545	9
152.0621	24
153.0698	247
155.0602	3
163.0542	38
165.0699	68
166.065	25
166.0785	9
167.0733	34
177.0566	8
178.0777	285
179.0731	56
180.0808	911
190.0651	540
191.0729	102
192.0688	230
193.0887	40
194.0607	6
194.0965	41
195.0802	14
196.0755	26
205.0761	156
206.0839	455
207.0917	999
208.0756	192
209.1071	38
210.0915	52
221.1075	4
235.0865	32
290.1403	7
291.1494	21

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 75
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258306; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 46
77.0387	26
80.0494	16
105.0448	19
115.0543	17
116.0494	5
117.0568	5
129.0448	16
129.0696	5
139.0538	8
140.0496	73
141.0568	4
141.0696	12
151.0541	46
152.0621	196
153.0699	463
154.0651	21
155.0604	16
163.0544	90
164.0624	19
165.0699	158
166.065	40
167.0729	46
168.068	29
169.0646	11
176.0617	5
177.0574	23
177.0701	18
178.0778	474
179.073	173
180.0808	999
183.067	7
189.0581	9
190.0652	665
191.073	149
192.0685	361
193.0886	41
194.0609	12
194.0967	22
195.0801	8
196.0755	25
205.0761	443
206.0838	448
207.0917	308
208.0757	88
209.1072	6
210.0915	20

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 90
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258307; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 52
77.0386	69
80.0494	23
95.0495	9
105.0447	48
115.0543	51
116.0496	10
117.0567	12
127.0542	13
128.0492	13
128.0625	18
129.0447	31
129.0701	13
130.0402	13
139.0543	35
140.0495	168
141.0575	13
141.0701	16
151.0542	194
152.062	977
153.0699	672
154.065	71
155.0604	90
163.0543	251
164.0495	56
164.0625	72
165.0699	381
166.0651	78
167.0731	82
168.0683	51
169.0647	38
176.0617	23
177.0574	101
177.07	94
178.0777	777
179.0729	321
180.0808	884
181.0757	32
182.0593	7
183.0676	13
189.0575	53
190.0652	999
191.0728	169
192.0684	483
193.0886	36
194.06	11
194.096	10
196.0754	25
205.0761	967
206.0838	310
207.0916	78
208.0761	38
210.0922	8

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 15
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258308; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 18
178.0774	4
180.0808	24
190.0652	31
191.0733	3
206.0831	10
207.0918	250
235.0978	999
278.1638	3
291.1492	976
293.1648	4
306.1714	695
324.1699	4
352.177	385
362.2228	523
390.2301	4
408.2282	545
418.2236	658
436.2342	301

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 30
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258309; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 26
84.0807	2
98.0599	1
153.0701	4
178.065	1
178.0778	11
179.0854	6
180.0809	60
190.0652	55
191.0727	6
192.0687	3
192.0808	11
194.0965	28
206.0839	23
207.0917	999
208.0757	2
209.1071	11
210.0912	16
235.0977	985
263.1544	2
273.1389	2
278.1643	2
291.1493	886
293.166	2
306.1714	278
352.1771	37
362.2224	40

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 45
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258310; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 41
79.0542	2
80.0494	2
84.0809	3
98.06	3
115.0541	3
129.045	2
140.0495	9
153.0699	29
163.054	4
165.0701	5
166.0652	3
167.073	7
167.0854	1
178.065	7
178.0778	60
179.0727	3
179.0855	15
180.0808	235
181.065	1
181.0761	1
190.0652	170
191.0731	19
192.0682	36
192.0807	40
193.0884	6
194.0964	45
195.0805	5
196.076	3
205.0762	13
206.0839	112
207.0917	999
208.0756	70
209.1072	33
210.0912	46
221.1074	1
235.0977	163
263.1543	2
273.1382	1
290.1406	3
291.1492	161
306.1712	6

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 60
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258311; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 53
77.0386	4
79.0541	7
80.0494	11
84.0808	3
105.0449	6
115.0542	13
117.057	3
129.0446	11
129.0696	6
140.0495	47
141.07	8
151.0541	6
152.0621	20
153.0699	233
154.0648	2
163.0542	42
165.0581	3
165.0699	54
166.065	23
166.0774	7
167.0729	31
167.0854	5
168.0682	5
177.0575	4
178.0655	41
178.0778	286
179.0607	11
179.0728	52
179.0855	23
180.0808	907
181.0648	23
181.0762	11
190.0652	571
191.073	105
192.0682	225
192.0807	66
193.0887	34
194.0595	5
194.0964	42
195.0803	15
196.0757	28
205.0761	153
206.0839	470
207.0917	999
208.0757	187
209.1071	40
210.0913	52
221.1071	4
235.0864	36
235.0983	11
247.0859	5
290.1407	4
291.1494	24

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 75
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258312; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 59
77.0386	16
79.0544	3
80.0494	12
84.081	3
95.0491	3
105.0448	11
115.0542	17
116.0496	5
117.0574	5
129.0448	15
129.0702	6
139.0542	5
140.0495	66
141.0698	10
151.0542	41
152.062	190
153.0698	433
154.065	22
155.0602	14
163.0542	78
164.0495	5
164.0622	13
165.0581	10
165.0698	141
166.0651	40
166.0776	16
167.0728	52
167.0852	6
168.0679	21
169.0647	9
176.0616	4
177.0572	25
177.0699	14
178.0652	87
178.0777	449
179.0606	30
179.0729	148
179.0851	12
180.0807	999
181.0646	17
181.0756	21
183.068	5
189.0575	7
190.0651	639
191.0729	136
192.0681	355
192.0803	53
193.0885	35
194.0595	6
194.0964	14
195.0805	5
196.0757	19
205.076	420
206.0838	415
207.0917	290
208.0756	81
209.1074	9
210.0912	19
235.0863	3

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 90
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258313; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 61
77.0386	65
80.0494	25
95.0493	7
105.0447	39
115.0543	38
116.0495	10
117.0572	11
127.0542	13
128.0494	10
128.0618	21
129.0446	33
129.0697	13
130.04	15
139.0543	33
140.0495	156
141.0571	13
141.0701	9
151.0542	182
152.062	986
153.0698	665
154.0651	50
155.0604	81
163.0543	231
164.0496	48
164.062	61
165.0574	78
165.0698	330
166.0651	65
166.0773	21
167.0729	63
167.0854	5
168.0681	48
169.0647	29
176.0622	29
177.0573	84
177.0698	93
178.0652	178
178.0777	724
179.0603	104
179.0729	311
180.0807	878
181.0648	11
181.0759	40
182.0607	7
183.0681	14
189.0572	41
190.0651	994
191.0729	160
192.0681	484
192.0804	40
193.0886	37
194.06	4
194.0965	6
196.0756	23
196.1245	6
205.076	999
206.0837	293
207.0916	64
208.0757	35
210.0906	8
247.0852	6

NAME: Valsartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.2343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O
INCHI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIKEY: InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N
COLLISIONENERGY: 35
FORMULA: C24H29N5O3
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA258314; CAS 137862-53-4; KEGG D00400; PUBCHEM CID; INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N; CHEMSPIDER 54833;
Comment: PrecursorMz=436.2343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
153.07	1
178.0776	1
180.0808	5
190.0652	9
206.084	3
207.0916	24
235.0977	144
291.1492	57
306.1714	235
352.1769	51
362.2227	244
390.228	1
408.2283	400
418.2234	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260001; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
174.9916	138
176.9887	308
252.9968	999
254.9935	522
262.9892	138

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260002; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
81.0335	999
98.984	272
174.9924	60
176.9892	161
252.997	132
254.9935	54

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260003; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
81.0335	999
98.9841	752

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260004; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
81.0335	973
98.9841	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260005; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
81.0334	941
98.9841	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260006; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
81.0334	618
98.9841	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260007; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
81.0333	418
98.984	999
195.9484	89

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260008; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
81.0334	999
98.9841	704
174.9917	115
176.9888	289
252.9966	367
254.9935	181

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260009; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
81.0334	570
98.9841	999
195.9502	38
262.9888	40

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260010; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
81.0334	532
98.9841	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260011; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
81.0334	377
98.9841	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260012; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
81.0334	262
98.9841	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260013; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
81.0335	209
98.9841	999

NAME: Furosemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.015
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O
INCHI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIKEY: InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H11ClN2O5S
RETENTIONTIME: 6.8
IONMODE: Positive
Links: MassBank EA260014; CAS 54-31-9; HMDB HMDB01933; KEGG D00331; PUBCHEM CID; INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N; CHEMSPIDER 3322;
Comment: PrecursorMz=331.015, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
98.984	150
174.992	111
176.9891	202
195.9487	64
252.9969	999
254.9939	470

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 35
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260301; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
94.0396	2
95.0239	13
112.0506	999

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 15
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260302; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
112.0505	152
264.0793	999

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 30
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260303; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
59.0292	4
79.0353	3
87.0241	19
95.0239	2
107.0302	9
112.0507	999
135.0254	4
190.0803	2
264.0789	382

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 45
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260304; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
59.0291	14
79.0353	14
87.024	45
95.0238	3
107.0303	16
112.0506	999
135.0255	3
264.0785	18

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 60
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260305; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
59.0292	28
69.0448	8
73.0286	3
79.0354	24
87.0241	49
94.0401	4
95.024	18
107.0301	8
112.0507	999
264.0797	3

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 75
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260306; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
59.0291	42
69.0447	37
73.0281	4
79.0354	15
87.0241	38
94.0401	18
95.024	110
107.0299	4
112.0505	999

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 90
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260307; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
59.0291	62
67.0289	13
68.0131	10
69.0447	98
73.0281	6
79.0354	15
87.0241	31
89.0195	5
94.04	64
95.024	310
112.0506	999

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 15
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260308; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
112.0505	141
264.0791	999

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 30
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260309; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
59.0292	3
79.0353	5
87.024	16
107.0303	7
112.0505	999
135.0252	5
264.0788	369

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 45
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260310; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
59.0291	12
79.0354	8
87.024	37
95.0237	2
107.0303	16
112.0506	999
135.0253	6
264.0787	12

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 60
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260311; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
59.0291	27
69.0448	4
79.0354	18
87.0241	39
94.0399	4
95.024	23
107.0302	10
112.0506	999

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 75
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260312; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
59.0291	44
69.0447	30
79.0354	10
87.0241	39
89.0198	2
94.04	20
95.024	92
112.0506	999

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 90
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260313; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
59.0291	65
67.0291	14
68.013	7
69.0447	92
73.0285	5
79.0353	9
87.024	30
94.0399	63
95.024	336
112.0505	999
190.0794	4

NAME: Gemcitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
INCHI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N
COLLISIONENERGY: 35
FORMULA: C9H11F2N3O4
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA260314; CAS 95058-81-4; CHEBI 175901; KEGG C07650; PUBCHEM CID; INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N; CHEMSPIDER 54753;
Comment: PrecursorMz=264.079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
94.04	3
95.0239	11
112.0505	999

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261001; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
268.945	105
280.9452	999

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261002; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
216.9829	27
232.9785	67
268.9451	44
280.9454	999
297.9711	110

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261003; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
204.9832	121
216.983	225
220.9782	34
232.9781	718
234.995	55
268.9464	81
280.9453	999
286.9561	61

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261004; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
107.9907	57
117.045	57
118.0522	51
139.9899	173
142.0059	57
142.9591	163
143.9669	41
169.0159	55
170.9543	108
171.9617	41
188.9646	146
203.9514	291
204.9834	175
216.983	334
220.9783	166
232.9781	999
234.9931	196
252.9511	116
280.9458	128

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261005; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
90.0336	61
98.9999	55
107.9902	303
117.0448	183
118.0526	103
123.9951	119
125.0027	142
126.0101	63
131.9668	56
139.9899	999
141.9517	112
142.0057	132
142.9591	324
152.9976	63
155.9843	66
157.0163	56
158.0011	45
169.017	53
169.9468	83
170.9534	103
171.9616	170
188.9647	92
203.9517	555
204.9829	72
220.9792	62
232.9778	257

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261006; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
90.0341	96
91.0179	42
97.9795	54
98.9996	85
107.9902	353
111.995	41
113.9741	67
117.0446	108
118.0527	111
123.9946	120
125.0027	230
129.0215	36
139.9898	999
141.9516	64
142.0055	139
142.9589	172
143.9674	42
152.0136	42
152.9979	61
155.9845	54
169.0162	32
171.9613	131

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261007; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 24
76.0181	63
85.9792	163
89.0258	99
90.0339	302
97.9794	103
98.9993	166
104.9562	72
106.9828	136
107.9903	856
108.9839	117
111.995	195
113.9741	258
114.0108	92
117.0448	203
118.0529	184
123.9951	235
125.0025	574
129.0211	50
131.966	48
139.9898	999
142.0053	151
142.9585	122
143.9666	65
171.9618	294

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261008; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
204.9833	6
216.9831	41
232.9782	75
268.945	44
280.9451	999
286.956	20
297.9718	123

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261009; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 19
107.9903	5
142.9594	6
143.0133	8
143.9664	5
156.0213	15
169.0161	9
170.9541	8
188.9648	31
203.9512	18
204.9832	98
205.9675	9
216.9834	203
220.9783	49
232.9782	686
234.994	58
252.9503	46
268.9452	95
280.9452	999
286.9559	40

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261010; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 34
107.9903	53
117.0448	70
118.0526	29
125.0024	12
126.0105	18
131.967	23
139.9897	134
141.9512	13
142.0054	21
142.9592	123
143.0133	13
143.967	24
152.0132	14
152.9976	13
153.0214	28
155.9852	12
156.0206	21
157.0159	32
158.0005	25
169.0165	52
169.9468	16
170.954	80
171.962	57
187.957	30
188.9646	136
203.9516	252
204.9832	219
205.9671	56
216.9833	297
220.9781	125
232.9782	999
234.9938	134
252.9502	73
280.9453	100

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261011; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 42
90.0338	70
91.0181	15
91.0417	22
97.9793	26
98.9997	45
104.9561	36
107.9903	305
108.9838	38
111.9948	25
113.9747	14
114.0105	33
117.0448	190
118.0525	125
123.9949	102
125.0026	136
126.0105	53
130.0058	21
131.9669	42
139.9898	999
141.9512	106
142.0055	130
142.959	295
143.9669	69
152.0134	45
152.9977	40
153.0213	37
155.9845	53
157.0162	78
158.0004	51
169.0166	57
169.9463	77
170.9542	69
171.962	175
187.9566	38
188.9647	90
203.9516	535
204.9832	80
205.9673	30
216.9832	59
220.9781	58
232.9784	210
234.9941	26

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261012; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
63.023	15
85.9792	34
89.026	15
90.0338	88
91.0179	32
91.0416	33
97.9791	40
98.9996	93
104.9563	31
107.9903	332
108.9839	31
111.995	52
113.974	53
114.0106	49
117.0448	132
118.0527	88
123.9949	139
125.0027	231
126.0105	13
129.0213	30
130.0052	20
131.9669	28
139.9898	999
141.9514	85
142.0055	130
142.9592	121
143.9669	31
152.0134	46
152.9974	59
155.0006	28
155.9848	41
157.0165	20
158.0003	19
169.0162	32
169.9465	29
171.9619	137
203.9518	71

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261013; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
63.0228	45
76.0182	78
85.9792	163
89.026	115
90.0338	224
91.0178	71
91.0418	50
97.9792	131
98.9995	146
104.9561	67
106.9824	112
107.9903	732
108.9839	104
111.9948	170
113.9741	217
114.0104	56
117.0448	174
118.0525	119
123.9948	213
125.0027	500
130.0051	45
131.9669	25
139.9897	999
141.9515	93
142.0054	145
142.9588	79
143.967	104
152.0135	44
152.9977	49
155.0004	45
155.9847	46
171.9618	216

NAME: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.9718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
INCHI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIKEY: InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H8ClN3O4S2
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank EA261014; CAS 58-93-5; HMDB HMDB01928; KEGG D00340; PUBCHEM CID; INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N; CHEMSPIDER 3513;
Comment: PrecursorMz=297.9718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
268.9451	111
280.9451	999
286.9556	18

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 35
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261201; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 34
147.0801	7
173.0963	3
177.0905	3
185.0967	6
187.1112	1
197.0962	2
211.1118	4
225.1265	3
235.1113	3
237.1271	26
249.1262	1
253.1221	7
261.1251	3
263.1418	2
267.1371	4
267.1742	21
275.1423	10
277.1582	15
279.1742	15
281.1907	4
289.1582	6
291.1742	46
295.1689	9
297.1846	11
301.1581	15
307.1695	22
309.1847	66
319.1694	95
325.1799	54
327.1947	13
337.1798	157
343.1905	26
355.1904	351
373.2008	999

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 15
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261202; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 35
107.0852	12
135.0798	7
147.0805	39
149.0956	9
171.081	8
173.0959	10
177.0909	22
185.0962	21
235.111	9
237.1275	86
239.1427	15
253.1224	16
255.1381	9
261.1256	8
263.1428	8
267.1393	14
267.175	19
275.1438	23
277.1582	39
279.1745	70
289.1594	16
291.1742	77
295.1699	19
297.1845	26
301.1586	34
307.169	47
309.1854	106
319.1693	164
325.1791	58
327.1959	39
337.1802	256
343.1898	14
355.1904	608
373.2009	999
393.209	158

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 30
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261203; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 68
95.0857	91
97.0648	48
107.0856	157
109.0645	27
119.0854	77
121.0647	129
121.1013	94
123.0804	53
125.0594	85
131.0856	37
133.1016	41
135.0802	166
137.0962	99
147.0804	716
149.096	234
153.0906	130
159.0801	135
161.0959	166
167.1067	66
171.0804	332
173.0961	318
177.0908	154
185.0962	248
187.0745	118
187.1117	102
197.0954	75
199.1125	53
209.0965	56
211.1122	188
213.127	152
215.107	51
223.1122	154
225.1271	154
227.1427	99
235.1112	150
237.1274	999
239.1065	48
239.1429	377
241.1214	144
249.1277	83
251.1428	80
253.1225	187
253.1582	58
255.137	195
261.1251	63
263.1438	169
265.1582	70
267.1375	185
267.175	76
275.1427	152
277.1586	433
278.1666	106
279.1743	746
281.1535	54
281.1893	39
286.1348	42
289.1599	150
291.1748	489
295.1696	216
297.185	123
301.1589	222
307.1685	226
309.1843	305
319.1698	520
325.1791	95
327.194	74
337.1801	683
355.1903	788

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 45
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261204; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 77
91.0543	33
93.0699	84
95.0856	106
105.07	56
107.0856	216
109.1017	67
119.0855	148
121.0648	279
121.101	95
123.0807	68
125.0599	77
131.0856	136
133.0647	44
133.1011	62
135.0805	254
137.0962	70
143.0854	66
145.0646	81
145.101	45
147.0805	999
149.0961	105
153.0909	48
157.101	45
159.0805	225
161.0963	144
171.0805	473
173.0961	264
177.0914	51
181.1008	27
183.081	37
185.0959	184
187.0752	103
187.1113	108
195.1177	34
197.0965	143
199.112	75
208.0872	32
209.0962	94
209.132	82
211.112	209
212.1193	39
213.1278	151
219.117	62
221.096	89
221.1325	33
222.1036	148
223.112	226
225.1272	146
227.1432	107
235.1118	208
237.1272	598
239.1428	251
241.1226	66
248.1198	60
249.1277	77
251.1434	75
253.1217	74
253.1581	57
261.1271	78
262.134	94
263.143	253
265.1578	34
267.1373	67
274.1377	29
275.1405	52
276.1503	64
277.158	165
278.1665	142
279.1744	304
286.1356	50
289.16	34
291.1744	104
295.1705	41
301.1587	58
319.1698	63
325.1805	32
337.1797	29

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 60
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261205; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 68
91.0541	104
93.07	156
95.0854	118
105.0699	236
107.0856	254
109.0647	25
109.1012	102
117.0696	43
119.0854	251
121.0648	543
121.1012	70
123.08	65
125.0595	69
128.0616	50
129.0703	60
131.0855	217
133.0649	57
133.1007	42
135.0806	243
141.0696	43
143.0856	158
145.0648	191
145.1013	105
147.0805	999
149.0956	68
155.085	64
158.072	79
159.0803	310
161.0963	165
167.0855	39
171.0804	435
173.0961	220
179.0849	67
182.0733	44
185.0954	129
187.0748	59
187.1112	61
193.1002	59
195.0804	70
195.1178	51
196.0875	45
197.0961	165
204.0935	95
207.1167	59
208.0872	96
209.0966	140
209.1332	40
210.1041	104
211.1113	111
212.1195	55
213.1266	54
219.1177	100
221.0955	112
222.1039	287
223.1122	165
224.1198	68
225.1268	47
234.1029	32
235.1118	140
237.1268	209
239.144	40
245.0969	42
247.1121	62
248.1177	70
249.1278	113
261.1273	91
262.1343	72
263.1431	214

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 75
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261206; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 69
77.0385	130
79.0543	107
81.0699	51
91.0541	444
93.07	221
95.0856	190
105.0699	465
107.0855	331
109.1011	111
115.0539	162
117.0696	228
119.0854	562
121.0648	938
121.1015	60
128.0622	238
129.0697	144
131.0856	238
132.057	154
133.0651	79
135.0803	207
141.0699	139
142.0779	130
143.0854	288
144.0564	100
145.0648	325
145.1017	100
146.072	112
147.0805	999
155.0603	61
155.0854	184
158.0726	261
159.0804	363
161.0959	151
169.101	60
171.0805	465
173.0958	160
178.0769	103
179.0859	271
180.0951	82
181.0646	103
182.0721	83
183.0798	88
185.097	142
189.0706	73
191.0864	146
192.0931	77
193.1013	154
194.1105	84
195.0803	168
196.0883	193
197.0955	159
203.0864	94
204.0933	129
207.0804	174
208.0891	200
209.0957	242
211.112	100
221.0956	161
222.1038	370
224.1193	60
233.0954	140
234.1051	100
235.112	145
245.0957	74
246.1032	67
247.1118	135
248.1204	79
261.1268	130
263.1431	124

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 90
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261207; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 63
77.0387	186
79.0541	239
91.0543	900
93.0701	197
95.0855	89
97.0651	59
103.0543	162
105.0699	617
107.0493	74
107.0855	149
115.0541	327
117.0702	223
119.0856	547
121.0648	999
128.0621	616
129.0697	270
131.0495	93
131.0862	216
132.0571	328
141.0703	353
142.0778	200
143.0855	304
144.0563	159
145.0651	306
146.0728	137
147.0806	466
155.0601	102
155.0858	156
158.0728	243
159.08	122
161.0958	89
165.0698	270
166.0777	110
167.0848	90
169.0649	88
171.08	325
178.0778	313
179.0854	485
181.065	145
181.1004	94
182.0724	125
189.0695	196
190.078	122
191.0856	311
192.0942	86
193.1004	132
194.0743	71
194.1107	88
196.0883	76
197.0968	95
202.0777	143
203.0855	151
207.0803	242
208.0881	189
209.0961	237
215.0847	122
219.0808	150
221.0956	277
222.1043	183
233.0951	167
246.1033	100
247.1114	117
248.1207	79

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 15
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261208; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 38
123.0804	8
147.0805	38
149.0959	15
153.0915	8
159.0808	5
161.096	10
171.0803	13
173.0956	7
177.0914	15
185.0957	10
187.1116	7
195.1017	10
225.1267	10
237.1275	86
239.1427	11
241.1224	7
253.1217	15
255.1376	9
267.1384	15
267.1742	22
275.1436	14
277.1584	43
279.1741	74
281.1901	11
289.1585	8
291.1744	82
295.1688	21
297.1856	29
301.1588	32
307.1691	40
309.1852	95
319.1696	142
325.1801	55
327.1956	30
337.1799	269
355.1905	593
373.201	999
393.2068	207

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 30
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261209; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 67
95.0854	77
97.0648	41
107.0855	142
109.1015	34
119.0855	76
121.0648	104
121.1011	43
123.0806	72
125.0599	73
131.0852	47
133.1009	36
135.0805	146
147.0804	657
149.096	205
153.091	99
159.0805	169
161.0962	153
167.1071	74
171.0804	333
173.0959	271
177.0914	118
185.0962	203
187.0751	107
187.112	96
197.096	83
199.1127	65
209.0966	39
211.1115	202
213.1273	154
215.1063	70
221.0969	55
223.1115	203
225.1271	115
227.143	94
235.1116	155
237.1273	999
239.1071	48
239.1429	330
241.1224	147
249.1269	80
251.1419	58
253.1219	155
253.1583	89
255.138	132
261.1269	75
263.1429	129
265.1581	43
267.1378	122
267.1744	83
275.143	134
277.1586	410
278.1667	128
279.1742	774
281.1541	34
281.1904	56
289.159	163
291.1743	535
295.1687	164
297.1847	112
301.1588	187
307.1688	194
309.1848	278
319.1694	488
325.1807	99
327.1961	73
337.18	558
355.1904	806

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 45
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261210; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 78
93.0699	137
95.0488	35
95.0855	125
97.0646	43
105.0699	59
107.0855	287
109.1011	59
119.0855	175
121.0649	273
121.101	136
123.0807	72
125.0594	66
131.0854	126
133.0651	89
133.1013	54
135.0804	278
137.0961	59
143.0857	56
145.065	84
145.1009	52
147.0804	999
149.0961	148
153.0908	63
159.0803	249
161.0962	175
171.0804	424
173.096	292
175.1116	31
177.0912	51
183.0801	39
185.0961	201
187.075	97
187.1118	108
193.1012	43
196.089	45
197.0961	184
199.1112	74
209.0961	109
209.132	68
210.1038	39
211.1117	222
212.119	47
213.1272	148
215.1062	52
219.1167	106
221.0957	92
222.1037	176
223.1114	269
224.1189	76
225.1272	106
227.1424	98
234.1034	40
235.1116	163
237.1272	635
239.1429	237
241.1225	101
248.1198	34
249.1273	115
251.1436	82
253.1224	91
253.1579	69
255.1382	68
261.1275	104
262.1344	108
263.1428	279
274.1364	42
275.1413	53
276.15	79
277.1585	216
278.1664	185
279.1743	291
286.1349	41
289.1584	105
291.1743	142
301.1583	48
307.1699	65
319.1697	96
393.2085	50

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 60
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261211; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 75
79.0542	45
91.0542	57
93.0697	119
95.0856	122
97.0648	49
105.0699	167
107.0855	197
109.1011	64
117.0701	40
119.0857	222
121.0648	485
123.0802	45
125.06	51
128.0624	35
129.0696	32
131.0854	155
133.0649	61
133.101	58
135.0804	193
143.0855	202
145.0647	94
145.1012	64
147.0804	999
149.0961	51
155.0856	91
157.1013	38
158.0727	59
159.0805	280
161.096	144
171.0805	384
173.096	191
175.1116	31
179.0856	44
181.1007	32
183.08	48
185.0958	167
187.0759	56
187.1117	62
191.0854	33
193.1013	45
194.1088	38
195.0804	67
196.0881	81
197.096	124
199.112	60
204.0934	63
206.1099	31
207.1171	51
208.0881	85
209.0962	141
209.1322	36
210.1037	107
211.1117	103
212.1201	51
213.127	48
219.1168	97
221.0961	69
221.1327	33
222.1038	331
223.1118	147
224.1196	86
233.0956	48
234.1033	51
235.1116	135
237.1273	183
239.1428	78
245.0959	38
246.1032	36
247.1124	52
248.1194	110
249.1276	55
261.127	64
262.135	72
263.1429	166
279.1732	57

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 75
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261212; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 80
67.0543	109
79.0541	139
81.0697	78
91.0542	414
93.0698	206
95.0489	86
95.0854	169
103.0542	68
105.0699	542
107.0491	85
107.0855	370
115.0538	83
117.0696	190
119.0855	602
121.0648	999
128.0619	348
129.0698	217
131.0492	71
131.0852	249
132.057	182
133.0643	68
133.1008	88
135.0804	203
141.0697	228
142.0781	90
143.0855	372
144.0571	105
145.0646	333
145.1005	71
146.0729	124
147.0804	967
155.0853	112
157.1019	88
158.0726	99
159.0803	424
161.0958	139
165.0699	121
171.0803	439
178.0779	114
179.0854	254
180.0936	63
181.0647	135
181.1014	85
182.0721	131
183.0805	75
185.0958	181
189.0703	58
190.0779	67
191.0851	118
192.0935	145
193.101	210
194.1088	128
195.0805	120
196.0883	179
197.0961	220
202.0772	61
203.0854	148
204.093	112
206.1091	86
207.0805	205
207.1162	66
208.0879	274
209.0959	298
210.1036	130
211.112	92
219.0806	88
219.116	84
221.0958	237
221.1328	65
222.1037	384
223.1117	141
233.0961	121
235.1119	120
237.1263	78
246.1039	87
247.1122	72
248.1189	148
249.1276	124
261.1272	125
263.1426	113

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 90
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261213; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 66
67.0541	79
77.0385	159
79.0542	233
91.0542	968
93.0699	212
95.0855	94
103.0541	108
105.0698	555
107.0489	131
107.0854	165
115.0539	210
117.07	152
119.0855	550
121.0647	999
128.0619	702
129.0698	250
131.0855	110
132.057	392
133.065	81
135.0801	93
141.0699	232
142.0777	238
143.0854	290
144.0569	229
145.0648	446
146.0727	116
147.0803	509
155.06	180
155.086	119
158.0728	345
159.0804	171
165.07	297
166.0778	145
167.0851	114
169.0649	154
169.1016	90
171.0803	241
178.0777	344
179.0856	418
181.0649	240
182.0721	120
183.08	131
185.0963	115
189.0696	181
190.0778	141
191.0854	231
192.0933	155
194.0732	104
194.1087	106
195.0801	169
196.0884	143
202.0774	175
203.0854	191
204.0935	104
207.0805	226
208.088	251
209.096	295
215.0849	175
221.0958	264
222.1034	147
223.1118	116
233.0959	153
235.1114	99
245.0958	96
247.1119	123
248.1173	92

NAME: Dexamethasone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 393.2072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 35
FORMULA: C22H29FO5
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA261214; CAS 50-02-2; CHEBI 41879; KEGG D00292; PUBCHEM CID; INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N; CHEMSPIDER 5541;
Comment: PrecursorMz=393.2072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 29
173.0959	4
185.0958	5
195.1017	3
209.0959	2
211.1112	3
223.1122	2
225.1272	5
237.1272	22
239.1441	3
253.1221	5
267.1378	5
267.174	24
275.1436	6
277.1588	17
279.174	14
289.1581	6
291.1742	53
295.1687	9
297.185	5
301.1586	19
307.1692	19
309.1847	55
319.1691	95
325.1796	54
327.1961	10
337.1796	158
343.1902	23
355.1902	326
373.2007	999

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 35
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262101; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
161.0959	21
279.1745	34
293.1539	94
297.1499	7
297.1846	15
303.174	58
321.1848	186
339.1953	376
357.206	999

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 15
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262102; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
135.0803	77
161.0957	76
187.1125	33
253.1589	89
293.1528	49
303.174	57
321.1849	246
339.1956	444
357.2058	999

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 30
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262103; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
135.0804	683
161.096	999
185.0961	571
187.1116	536
211.1119	157
237.1282	252
251.1424	352
253.1586	962
277.1591	125
279.1747	406
280.1816	220
293.1891	214
297.1485	116
303.1754	319
321.184	366
339.1951	443
357.2063	691

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 45
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262104; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
107.0857	133
121.0647	377
135.0804	608
159.0806	194
161.0959	999
173.0957	78
175.111	123
185.0962	693
187.112	465
211.1111	421
213.1275	91
237.1272	199
251.1442	226
253.1582	523
265.1576	135
279.173	113
280.1822	236

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 60
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262105; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
91.0539	143
105.0703	195
107.0859	154
121.0646	513
135.0803	924
147.0805	141
159.0806	425
161.0961	999
173.0966	183
185.0961	629
187.1113	230
211.1111	492
251.1434	130

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 75
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262106; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
91.0544	416
93.07	303
105.0699	900
107.0857	447
115.0538	318
117.0693	507
119.0857	252
121.0648	999
135.0803	750
142.0778	323
158.073	323
159.0802	409
161.0961	843
171.0803	272
185.0965	537
187.1118	252
195.0812	258
196.0875	339
209.0951	514
211.1109	269
223.1128	234

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 90
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262107; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
91.0541	999
93.0699	321
105.0697	633
107.0858	252
115.0539	390
117.0696	305
119.0859	289
121.065	782
129.0704	296
135.0799	310
142.0772	321
145.0643	303
146.0732	269
181.0647	238
195.0806	244
196.088	319
209.0964	262

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 15
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262108; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
149.0139	21
161.096	89
187.1119	34
251.1431	46
253.158	51
279.173	46
281.1898	27
293.1533	58
321.1848	179
339.1956	334
357.2059	999

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 30
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262109; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 24
121.0644	157
135.0803	588
147.0803	138
159.0807	110
161.096	999
173.0957	158
175.1113	100
185.0961	487
187.1119	500
211.1119	216
213.1269	94
237.1277	191
251.1431	320
253.1583	822
277.1586	152
279.1742	369
280.1814	298
281.1891	138
293.1891	150
297.1484	95
303.1741	320
321.185	463
339.1955	394
357.2058	572

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 45
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262110; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
121.065	206
135.0804	612
147.08	126
159.08	136
161.096	999
173.0964	110
185.0959	702
187.1116	466
211.1118	511
213.1272	143
223.1118	126
237.1278	235
251.1425	257
253.1586	582
265.158	213
279.1744	166
280.1821	265

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 60
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262111; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
105.07	154
121.0648	465
135.0802	728
145.0647	105
159.0803	293
161.0959	999
171.0807	161
185.0959	489
187.1125	214
196.0887	197
209.0968	251
211.1115	372
223.1118	186
251.1425	174
265.1591	229

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 75
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262112; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
91.054	535
93.0697	249
105.0698	496
107.0855	317
117.0703	288
121.0647	999
135.0802	488
142.0775	304
159.0804	343
161.0962	924
173.0956	321
185.0956	527
195.0801	442
209.0959	603

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 90
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262113; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
91.0541	999
93.0698	278
105.0698	543
107.0854	190
115.0541	442
117.0698	386
121.0647	741
129.0699	244
135.0803	320
142.0783	237
146.0727	488
158.0725	281
181.0641	226
185.0961	415
195.08	352
223.111	260

NAME: Methylprednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 375.2166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N
COLLISIONENERGY: 35
FORMULA: C22H30O5
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA262114; CAS 83-43-2; CHEBI 6888; KEGG D00407; PUBCHEM CID; INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N; CHEMSPIDER 6485;
Comment: PrecursorMz=375.2166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
149.0132	10
161.096	18
253.1595	12
277.1592	12
279.1741	30
293.1534	81
297.1843	14
303.174	42
321.1847	172
339.195	356
357.2056	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262601; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 24
91.0544	5
105.0335	127
147.0676	13
152.0266	5
154.0419	443
167.0131	33
172.0626	10
180.0212	36
182.0367	285
193.0885	109
204.0802	6
207.0321	8
220.0997	17
221.1073	54
222.1152	353
228.0575	313
230.0737	6
240.057	5
241.053	7
242.0603	5
243.0679	5
255.0686	16
256.0768	9
257.0842	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262602; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
285.0791	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262603; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
105.0336	1
154.0417	5
182.0372	3
222.1147	1
228.0585	2
241.0521	1
257.0843	14
285.079	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262604; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
58.0286	2
91.0543	11
105.0336	24
147.0679	3
150.0111	1
154.0417	153
167.0135	8
172.0629	13
179.037	13
180.0209	14
182.0367	48
193.0885	50
207.0321	4
216.0567	3
221.1071	8
222.1151	90
227.0488	8
228.0574	104
230.0724	4
241.0525	11
242.0601	4
243.0677	3
255.0677	11
257.0839	185
285.079	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262605; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 47
58.0286	15
91.0542	125
104.0495	15
105.0335	63
116.0496	40
117.0573	39
118.065	25
119.0726	7
125.0152	27
138.9947	10
140.0263	17
141.0342	35
143.0598	13
144.0439	7
144.0685	11
147.0678	44
150.0103	26
152.0263	36
154.0418	999
165.0213	10
167.0132	78
172.0631	143
179.037	112
180.0211	87
182.0366	94
192.0813	13
193.0886	809
194.097	16
204.0809	20
205.0888	24
206.0837	15
207.0319	10
207.0922	26
216.0574	67
221.0836	14
221.1072	74
222.1152	684
226.0412	20
227.0496	100
228.0574	525
230.073	48
240.0569	27
241.0528	188
242.0612	38
255.0682	122
257.084	430
285.0785	612

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262606; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 62
58.0288	11
77.0385	13
89.0386	10
91.0543	211
104.0495	34
105.0338	23
105.0448	7
113.0153	10
114.0105	6
116.0496	61
117.0575	101
118.0652	75
119.073	52
125.0153	121
127.0306	8
131.0606	14
138.0103	19
138.9947	13
140.0264	22
141.0343	22
143.0605	51
144.0684	37
145.0754	7
147.068	34
150.0106	62
152.0262	34
154.0419	714
163.0051	8
165.0215	7
165.0698	24
166.0771	11
167.0135	65
172.0632	83
177.0215	49
179.0372	111
180.021	51
180.0809	36
181.0888	13
182.037	10
191.0731	26
192.081	45
193.0888	999
194.0964	46
199.0311	10
204.0811	54
206.0844	77
207.0919	90
208.1	8
216.058	38
221.0839	29
221.1074	103
222.1153	389
226.042	22
227.0498	107
228.0577	167
230.0742	16
241.0529	282
242.0608	30
255.0685	97
256.0764	8
257.0843	60
269.0468	11

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262607; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 67
58.0286	23
65.0386	14
77.0387	33
89.0385	83
90.0465	41
91.0542	378
98.9994	25
104.0495	75
105.0331	13
114.0108	17
116.0495	100
117.0573	201
118.0651	156
119.0729	111
122.9994	24
125.0152	312
126.0235	26
127.0314	10
131.0602	10
138.0105	58
139.006	22
139.0185	26
140.0263	37
141.0334	19
143.0604	183
144.0684	57
145.0763	12
147.0678	27
150.0105	86
151.0179	29
152.0259	36
152.0615	15
153.0333	21
154.0417	512
162.0105	9
163.0057	97
165.0698	166
166.0777	39
167.0134	24
172.063	36
177.0212	55
179.0369	74
180.0211	20
180.0806	119
181.0886	14
191.0729	54
192.0807	149
193.0885	999
194.0961	96
199.0311	20
204.0805	98
206.084	260
207.0919	156
214.0418	22
216.0571	20
221.0828	17
221.1071	96
222.1149	150
226.0414	21
227.0493	86
228.0568	52
239.0362	28
240.0446	22
241.0527	420
242.0602	15
255.069	39
269.0489	20

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262608; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
285.079	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262609; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
105.0336	2
182.0365	3
222.1149	2
228.057	3
257.084	14
285.079	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262610; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
58.0287	1
91.0542	12
105.0335	20
116.0495	2
141.034	3
147.0677	5
154.0418	147
167.0135	8
172.0632	11
179.0369	11
180.0212	14
182.0368	46
193.0886	59
207.0318	4
216.0574	4
221.1071	10
222.1151	95
226.0413	3
227.0493	6
228.0574	101
230.0735	3
241.0526	13
243.0681	2
255.0683	12
256.0764	1
257.0839	206
285.0791	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262611; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 53
58.0287	19
91.0542	129
104.0495	16
105.0335	49
116.0494	28
117.0574	31
118.0651	19
119.073	9
125.0154	23
138.9944	11
140.0264	18
141.034	26
143.0605	6
144.0442	6
144.0677	11
147.0678	46
150.0105	30
152.0259	25
154.0418	999
165.0213	13
167.0132	83
172.0631	123
179.037	106
180.0211	102
180.0799	14
181.088	6
182.0366	105
191.0732	12
193.0886	793
194.0964	21
204.0808	26
205.0887	16
206.0842	11
207.0314	14
207.0918	23
216.0574	64
220.099	19
221.0835	17
221.1071	66
222.1151	657
226.0417	28
227.0495	72
228.0574	514
230.0732	38
240.0576	20
241.0526	193
242.0605	53
243.0682	9
255.0683	141
256.0763	9
257.0839	416
269.0482	8
285.0786	564

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262612; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 64
58.0287	20
89.0384	7
91.0542	213
104.0495	30
105.0334	19
116.0494	69
117.0573	105
118.0651	74
119.0729	62
125.0152	121
127.0311	9
131.0606	10
138.0105	24
138.9944	10
139.0185	14
140.0258	22
141.034	26
143.0604	62
144.0682	46
145.0763	18
147.0679	36
150.0106	45
151.0187	10
152.0262	27
154.0418	774
163.0051	10
165.0215	14
165.0699	35
166.0779	13
167.0132	74
172.0631	125
177.0214	40
179.037	110
180.0209	53
180.0809	29
181.0886	8
182.037	21
191.0729	30
192.0806	42
193.0887	999
194.0964	52
204.0807	82
205.0758	9
205.0884	20
206.0837	81
207.0917	116
208.0992	12
214.0418	8
216.0577	45
221.0843	23
221.1072	105
222.1151	429
226.042	12
227.0497	97
228.0574	172
230.0729	17
239.0366	11
240.058	15
241.0527	319
242.0603	32
255.0684	94
257.0835	44
269.0474	14
285.0793	36

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262613; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 73
58.0288	17
65.0385	9
77.0385	28
89.0386	69
90.0464	35
91.0542	353
98.9996	7
104.0495	70
105.0335	12
105.0447	9
113.0152	14
114.0105	10
116.0494	91
117.0573	160
118.0651	143
119.073	96
122.9995	12
125.0153	282
126.0231	18
127.0309	12
138.0105	56
139.0059	20
139.0183	34
140.0261	48
141.0339	18
143.0603	165
144.0682	49
145.076	16
147.0679	29
150.0104	87
151.0183	20
152.0262	25
152.062	18
153.0337	18
154.0418	519
162.0104	8
163.0058	65
165.0213	34
165.0699	162
166.0776	38
167.0133	25
172.0632	28
177.0214	57
179.037	81
180.021	26
180.0808	108
181.0887	18
191.0729	55
192.0808	125
193.0886	999
194.0964	86
199.0309	20
204.0808	118
205.0761	37
205.0886	16
206.0838	266
207.0917	152
208.0998	11
216.057	25
220.0991	9
221.0833	17
221.1073	102
222.1151	138
226.0416	16
227.0495	88
228.0577	43
230.073	8
239.0369	21
240.045	22
241.0526	426
242.0602	15
255.0685	20
269.0477	10

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H13ClN2O
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA262614; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 27
91.0543	5
104.0494	3
105.0335	131
118.0651	3
141.034	4
147.0678	13
152.0262	3
154.0419	443
167.0133	36
172.0631	8
179.037	17
180.0211	37
182.0367	297
193.0885	78
204.0805	4
207.0318	4
216.0575	4
220.0993	17
221.1072	55
222.1152	374
227.0497	7
228.0575	311
230.0729	6
243.0683	4
255.0683	16
256.0759	7
257.0842	999

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263701; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 24
96.0804	2
122.0966	13
136.052	5
151.0755	40
153.1387	4
163.0757	6
165.091	9
175.0755	8
177.0912	48
203.1059	2
215.1062	4
218.1177	18
219.1384	5
231.1382	4
232.1339	5
233.1286	14
233.1536	35
243.1382	50
245.1416	9
247.1449	16
248.1523	999
249.1599	24
260.1649	906
264.1959	19

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263702; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
291.2073	999

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263703; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
70.0651	3
122.0963	7
136.0513	3
139.0747	4
151.0753	22
153.1385	4
165.091	8
177.0909	18
217.1105	3
218.1174	9
233.1538	8
243.1384	8
245.1416	4
248.1522	58
260.1646	167
264.1962	7
291.2071	999

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263704; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 59
70.0652	151
72.0807	20
80.0497	13
81.0572	11
84.0806	16
94.0653	33
95.0856	60
96.0808	122
105.0697	34
108.0808	18
110.0967	49
122.0965	241
124.052	45
126.1278	25
131.0492	12
136.052	124
137.0597	93
138.0677	130
139.0755	105
146.0728	15
150.0677	42
151.0754	932
153.1388	83
162.0676	12
163.0753	35
164.0831	32
165.0911	494
175.0756	15
176.0713	21
176.0838	8
177.0911	776
179.1072	46
186.0915	20
187.0994	45
189.0901	10
190.0869	21
191.1065	72
193.1227	33
197.0953	15
202.0863	57
203.0945	51
204.1025	23
212.12	26
214.1231	28
217.1101	149
218.1178	311
228.1152	33
229.1465	24
233.1288	154
233.1534	156
243.1379	136
244.132	13
245.1414	120
247.1443	55
248.1521	679
249.1586	14
260.1647	999
264.1955	86
291.2068	976

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263705; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 71
67.0542	16
70.0652	141
72.0805	11
79.054	20
80.0494	18
91.0546	14
93.0695	13
94.0651	43
95.0855	82
96.0808	89
105.07	62
106.041	10
107.0491	14
107.0734	16
108.0807	13
110.0963	18
117.0694	16
121.0646	55
122.0965	104
123.044	17
124.0521	51
126.128	15
131.0493	19
133.0643	22
134.0731	12
136.052	166
137.0598	124
138.0676	249
139.0753	65
145.0644	17
146.0727	121
147.0807	20
149.0598	11
149.0965	11
150.0675	108
151.0754	999
153.1382	13
159.0806	26
160.0752	14
160.0882	37
162.0678	30
163.0757	16
164.083	53
165.0911	552
174.0912	33
176.0705	27
176.0838	21
177.0911	493
179.1066	30
186.0909	40
187.0993	84
188.0706	30
190.0871	36
191.1064	96
192.1145	65
201.091	22
202.0863	196
203.0942	85
212.1191	22
214.1231	25
216.1028	17
217.1095	75
218.1176	124
220.1325	21
230.1165	33
233.1285	224
233.1547	16
244.1338	30
245.1413	27
247.144	65
248.1517	71

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263706; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 70
67.0544	34
70.0652	147
77.0386	32
78.0462	17
79.0544	35
80.0495	42
81.0575	16
91.0542	94
93.0701	15
94.0654	63
95.0494	58
95.0858	53
96.0809	48
105.07	130
107.049	68
107.0732	29
108.0572	37
117.0699	49
121.0651	118
122.0966	35
123.0442	68
124.052	78
126.1278	13
131.0489	30
132.0573	19
133.0648	63
134.0727	44
135.0442	57
136.0521	166
137.0599	180
138.0678	250
139.0752	46
145.0653	32
146.0604	78
146.0728	232
147.0806	48
149.0601	22
149.0958	18
150.0676	190
151.0755	999
156.0802	19
159.0803	47
160.0759	57
160.0886	79
161.0963	34
162.068	30
163.0747	18
164.0835	45
165.0912	372
172.0758	79
173.0844	22
174.0915	127
175.0748	22
177.0912	208
179.1069	24
186.0917	40
187.0996	61
188.071	53
190.0866	40
191.1067	44
192.1148	53
197.0963	16
201.0917	15
202.0863	176
203.0948	56
214.1224	67
230.118	25
233.1286	139
247.1437	42
248.1509	13

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263707; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 77
65.0387	33
67.0544	121
70.0652	183
77.0388	97
78.0464	52
79.0543	152
80.0495	40
81.0572	27
91.0542	329
93.0698	54
94.0415	29
94.0653	41
95.0491	220
96.081	23
103.0543	155
105.0336	24
105.07	192
106.0647	35
107.0492	486
108.0569	169
109.0285	31
109.0644	22
115.0543	95
116.0615	35
117.0699	135
118.0413	47
119.049	120
120.057	32
121.0649	258
122.0362	32
123.0442	148
124.0519	125
128.0496	34
129.0697	65
131.0492	192
132.0566	33
133.065	166
134.0726	168
135.044	275
135.0805	27
136.052	251
137.0597	220
138.0675	243
139.0757	32
144.0575	74
144.0807	60
145.0649	128
146.0602	309
146.0726	404
146.0969	43
147.0805	75
149.0599	102
149.0968	35
150.0675	256
151.0754	999
155.0605	34
156.0807	29
159.0678	62
159.0803	86
160.0759	184
161.0597	38
161.0956	52
164.0827	54
165.0912	219
172.0757	191
174.0915	185
175.0753	31
176.0705	57
176.0838	41
177.091	144
186.0919	44
187.0992	47
188.0704	71
190.0858	27
202.0865	120
203.0934	44
214.1221	62

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263708; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
248.1529	1
260.165	3
291.207	999

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263709; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 23
70.0651	6
72.0809	1
96.0809	2
122.0965	7
124.0523	1
136.052	3
138.0675	2
139.0753	2
151.0754	21
153.1388	4
165.0909	8
176.071	1
177.091	16
203.1064	1
217.1095	2
218.1179	7
233.1536	9
243.138	7
245.1414	4
248.1519	51
260.1646	174
264.1955	7
291.207	999

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263710; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 69
57.0574	13
70.0652	151
72.0808	14
79.0542	11
80.0496	13
81.0701	13
84.0807	13
94.0651	24
95.0856	59
96.0808	139
105.0699	37
108.0807	13
110.0965	46
121.0646	18
122.0965	248
124.0519	48
126.1277	22
136.0519	137
137.0596	76
138.0675	133
139.0754	96
146.0726	20
150.0677	60
151.0754	831
153.1387	65
159.0805	19
162.0674	11
163.0753	29
164.0831	35
165.091	492
176.0711	16
176.0838	10
177.091	676
178.0997	11
179.1066	55
186.0916	20
187.0991	61
190.0862	29
191.1067	70
192.1145	20
193.1223	36
201.0906	16
202.0865	63
203.0943	59
203.1066	18
204.1028	22
212.1196	32
214.1233	18
215.1077	10
216.1021	15
217.1097	132
217.1233	15
218.1176	253
220.1331	21
228.1147	26
229.1464	16
230.117	12
232.1334	15
233.1287	135
233.1536	126
243.138	134
244.1326	11
245.1412	114
247.1442	46
248.1519	645
249.1592	23
260.1644	946
264.196	94
291.2068	999

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263711; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 89
67.0542	18
70.0652	157
72.0808	19
79.0542	18
80.0495	24
81.0574	8
81.0698	12
91.0543	16
93.0698	11
94.0651	48
95.0492	14
95.0856	69
96.0808	111
103.0542	18
105.0699	73
106.0416	12
107.0491	13
107.073	21
108.0807	16
110.0965	27
117.0701	18
121.0649	54
122.0965	116
123.0441	25
124.0519	54
126.1277	18
131.0489	14
133.0647	19
134.0725	9
135.0439	10
135.0805	17
136.0519	135
137.0598	132
138.0675	248
139.0754	84
144.0566	8
145.0649	14
146.0726	99
147.0802	21
150.0676	110
151.0755	999
153.1386	17
159.0805	23
160.0763	19
160.0882	39
161.0599	8
161.0963	10
162.0677	25
163.0752	29
164.0833	57
165.0911	575
172.0757	20
173.0965	12
174.0914	46
175.075	10
176.0707	32
176.0832	33
177.091	546
178.0991	13
179.1065	38
186.0914	43
187.0993	93
188.0708	26
189.0785	12
189.0909	13
190.0864	45
191.1067	89
192.1144	53
197.0958	19
201.0914	12
202.0863	202
203.0941	99
204.1017	18
212.1194	18
214.1224	57
216.103	18
217.1098	87
218.1176	113
220.133	17
228.1139	10
230.1176	40
233.1285	212
233.1547	18
243.1387	20
244.1337	41
245.1407	17
247.1441	85
248.1517	98
260.1649	75

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263712; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 94
67.0543	36
69.0699	14
70.0652	154
72.0807	10
77.0386	21
78.0465	15
79.0543	60
80.0495	29
81.0572	11
84.0808	12
91.0543	89
93.07	21
94.0651	46
95.0492	60
95.0857	63
96.0808	45
103.0544	44
105.0699	95
106.0413	9
106.0656	8
107.0492	79
107.073	27
108.057	34
108.0807	13
115.0545	17
116.0621	9
117.07	53
118.0412	10
119.0491	29
121.0649	101
122.0964	24
123.0442	49
124.052	80
126.1278	11
129.0702	17
131.0492	44
132.0568	12
133.065	59
134.0727	49
135.0443	42
135.0806	31
136.052	184
137.0597	161
138.0676	241
139.0753	53
144.0566	25
145.065	45
146.06	73
146.0727	238
147.0805	47
149.06	29
149.096	17
150.0676	204
151.0755	999
158.0732	11
158.0964	8
159.0804	47
160.0759	52
160.0882	90
161.0599	18
161.0962	28
162.0675	40
163.0755	28
164.0834	54
165.0911	402
172.0759	81
173.0965	9
174.0549	12
174.0915	118
175.062	13
175.0756	18
176.0709	41
176.0836	28
177.091	216
186.0914	37
187.0992	75
188.0705	63
189.0783	23
189.0907	14
190.0863	44
191.1065	55
192.1144	55
197.0961	14
199.0986	9
202.0864	196
203.0943	63
204.1024	19
214.1226	48
216.1019	15
218.1174	19
230.1169	24
233.1285	162
244.1334	32
247.1447	43

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263713; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 97
57.0573	16
65.0386	35
67.0543	94
69.0699	17
70.0652	248
72.0809	15
77.0386	99
78.0465	45
79.0543	155
80.0495	41
81.0573	25
91.0543	243
93.0699	41
94.0415	18
94.0652	57
95.0492	232
95.0856	50
96.0809	24
103.0543	171
105.0336	15
105.0699	175
106.0651	22
107.0492	428
107.0729	54
108.057	177
109.0284	28
109.0649	20
115.0543	76
116.0621	31
117.0699	112
118.0412	46
119.0492	88
120.0567	21
121.0648	267
122.036	22
123.044	97
124.052	145
128.0495	27
129.07	55
131.0492	165
132.0572	25
133.0648	130
134.0727	146
135.0441	290
135.0806	26
136.0519	205
137.0597	212
138.0675	191
139.0754	38
144.057	66
144.0808	83
145.0648	115
146.0601	231
146.0727	337
146.0966	30
147.0806	79
149.0596	66
149.0961	21
150.0676	208
151.0754	999
155.0604	20
156.0809	26
158.0724	18
158.0967	15
159.068	66
159.0805	82
160.0758	130
160.0883	119
161.0598	68
161.096	47
162.0677	40
163.0756	34
164.0832	30
165.091	187
172.0757	228
173.0837	29
173.0957	15
174.0549	22
174.0914	197
175.0625	27
175.0755	22
176.0705	19
176.0829	17
177.091	131
186.0913	49
187.0991	34
188.0708	79
190.0865	32
199.0994	27
202.0863	122
203.094	59
204.1019	46
214.1226	62
216.1025	16
233.1286	69
244.1328	14
247.1441	16

NAME: D617; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.2067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
INCHI: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
INCHIKEY: InChIKey=WLOBUUJURNEQCL-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H26N2O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA263714; CAS 34245-14-2; PUBCHEM CID; INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N; CHEMSPIDER 84112;
Comment: PrecursorMz=291.2067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 39
96.0808	2
110.0965	3
122.0965	16
126.1278	2
136.0519	4
137.0598	2
139.0755	4
151.0754	34
153.1387	6
163.0754	5
165.0911	9
175.0754	6
176.0707	6
177.0911	50
179.1069	1
190.0863	2
201.091	2
203.1065	1
204.1019	1
212.12	2
215.1068	2
217.1096	4
217.1226	3
218.1177	17
219.1381	2
220.1333	2
228.1145	3
229.1455	2
231.1382	2
232.1333	7
233.1284	11
233.1537	33
243.1381	49
245.1411	10
247.1442	18
248.1522	999
249.1597	28
260.1648	895
264.1958	22

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 35
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264901; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
113.0346	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 15
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264902; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
113.0345	424
265.0629	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 30
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264903; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
59.0292	14
87.0241	59
107.0302	27
113.0346	999
135.0253	18
162.9939	7
265.0625	98

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 45
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264904; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
59.0291	37
70.0291	9
79.0353	30
87.0241	103
96.008	12
107.0303	42
113.0346	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 60
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264905; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
59.0292	74
70.0288	78
79.0356	60
87.0241	111
96.0081	44
107.0304	15
113.0346	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 75
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264906; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
59.0291	131
70.0287	275
79.0356	43
87.024	89
95.0238	30
96.008	194
113.0345	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 90
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264907; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
59.029	260
70.0287	775
79.0355	57
87.0242	142
95.0242	86
96.0079	694
113.0345	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 15
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264908; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
113.0345	413
265.0629	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 30
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264909; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
59.0292	14
70.0288	8
79.0353	8
87.0241	53
107.0302	29
113.0346	999
135.0253	18
162.9939	7
265.063	101

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 45
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264910; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
59.0292	42
79.0354	27
87.0241	95
96.0079	12
107.0303	34
113.0346	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 60
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264911; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
59.0292	55
70.0288	79
79.0354	48
87.0241	129
96.008	57
107.0305	16
113.0346	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 75
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264912; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
59.0292	105
70.0288	232
79.0354	37
87.0241	102
95.0236	16
96.008	199
113.0346	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 90
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264913; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
59.0291	204
70.0287	799
79.0353	42
87.0241	130
95.024	114
96.008	568
113.0345	999

NAME: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 265.0631
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO
INCHI: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
INCHIKEY: InChIKey=FIRDBEQIJQERSE-QPPQHZFASA-N
COLLISIONENERGY: 35
FORMULA: C9H10F2N2O5
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank EA264914; CAS 114248-23-6; PUBCHEM CID; INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N; CHEMSPIDER 8047247;
Comment: PrecursorMz=265.0631, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
96.0078	10
113.0346	999

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265701; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
107.0487	4
201.1276	8
232.1698	999

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265702; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
107.0491	4
201.1273	11
232.1696	340
250.1804	999

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265703; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
107.0491	81
133.0649	105
145.0653	26
159.0808	23
201.1274	474
232.1696	999
250.1799	559

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265704; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
79.0542	59
81.07	66
107.0492	890
119.0492	26
121.0645	35
133.0648	999
138.1273	24
145.0648	286
150.0915	65
159.0805	338
173.0961	28
201.1273	870
232.1699	306

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265705; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
69.0698	31
79.0544	60
81.07	109
105.0703	29
107.0492	999
119.0488	21
121.0649	46
133.0649	786
135.0683	23
145.0649	211
147.0801	24
150.0913	47
159.0805	303
201.1277	69

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265706; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
79.0542	60
81.0699	118
91.0545	18
105.0697	121
107.0492	999
119.0491	17
121.0648	44
131.0496	18
131.0855	25
133.0648	511
135.0681	30
144.0571	26
145.065	121
147.081	15
159.0805	166

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265707; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
67.0542	19
69.0702	13
77.0384	33
79.0543	126
81.07	109
91.0543	59
103.0545	22
105.0699	214
107.0492	999
115.054	23
117.0701	18
121.0646	31
131.0492	29
131.0857	22
133.0649	308
135.068	38
141.0699	18
144.0569	48
145.0648	69
147.0797	11
155.0605	10
159.0804	58
169.0763	12

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265708; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
133.0645	1
201.1275	11
232.1699	336
250.1805	999

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265709; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
81.07	6
107.0491	85
133.0648	112
145.0646	20
159.0805	21
173.0964	17
201.1274	502
232.1696	999
250.1805	691

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265710; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
79.0543	52
81.0699	81
107.0492	935
119.0493	18
121.0647	49
133.0649	999
138.1279	25
145.0649	279
150.0916	51
159.0805	326
173.0962	51
201.1275	967
232.1698	280

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265711; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
69.07	20
79.0543	54
81.0699	116
91.0542	15
105.0697	16
107.0491	999
119.0492	29
121.0648	52
131.0492	20
131.0855	15
133.0648	780
135.0677	20
145.0647	202
147.0803	21
150.0913	49
159.0804	255
173.0953	18
201.1274	88

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265712; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
67.0542	19
69.0699	23
79.0542	78
81.0699	121
91.0542	23
105.0699	129
107.0492	999
117.0696	14
119.0491	11
121.0648	60
131.049	19
131.0856	29
133.0648	545
135.0678	37
144.0569	21
145.0648	115
147.0803	16
150.0914	20
159.0804	134
169.0758	18

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265713; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
67.0543	13
69.0699	7
77.0386	26
79.0542	127
81.0699	115
91.0542	48
103.0542	24
105.0699	236
107.0492	999
115.0542	22
117.0699	16
121.0648	24
131.0491	20
131.0856	21
133.0648	291
135.0679	40
141.0698	23
144.057	46
145.0648	62
147.0805	15
155.0605	21
159.0805	62
169.076	12

NAME: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
INCHIKEY: InChIKey=MMSWXJSQCAEDLK-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H23N1O2
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA265714; CAS 135308-74-6; PUBCHEM CID; INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N; CHEMSPIDER 2693701;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
201.1274	7
232.1698	999

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265801; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
121.0645	9
124.1124	1
147.0798	1
203.1432	17
215.1434	293
232.17	999

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265802; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
121.0648	97
124.1123	6
147.0805	47
159.0803	12
173.0965	8
201.1273	8
203.1432	62
215.1433	999
232.1697	663
250.1802	309

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265803; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
79.0543	6
81.0698	4
91.0541	9
93.0698	9
107.0856	9
121.0649	254
124.1124	11
135.0808	6
147.0805	121
159.0807	26
173.0962	32
201.1278	11
203.143	45
215.1432	999
232.1695	109

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265804; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
69.0699	9
79.0543	41
81.0699	41
91.0542	49
93.0701	36
107.0857	58
121.065	999
124.1119	19
132.0571	31
135.0805	62
147.0806	706
150.0912	9
159.0806	181
173.0962	242
183.1174	21
187.1124	14
201.1277	28
203.1422	22
215.1431	778

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265805; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
67.0545	7
69.07	19
79.0543	46
81.0699	87
91.0543	123
93.07	40
105.0702	7
107.0487	9
107.0857	42
117.0701	8
119.0605	12
119.085	9
121.065	999
124.1122	8
132.0572	42
133.0652	6
135.0805	69
144.0574	10
145.0651	8
147.0806	618
150.0917	11
158.0728	24
159.0807	151
160.0875	6
161.0966	16
173.0963	183
174.1038	7
183.1167	13
215.1434	66

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265806; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 31
67.0545	7
69.0702	8
77.0385	17
79.0542	67
81.0699	88
91.0542	255
93.07	31
105.0695	13
107.0491	25
107.0855	20
115.0542	12
117.07	36
119.0606	10
119.0856	19
121.0649	999
129.0701	10
132.057	55
133.0645	15
135.0804	49
141.0696	16
144.0569	26
145.0644	15
146.0732	5
147.0805	389
158.0727	70
159.0805	93
160.088	14
161.0961	11
173.0964	115
187.1118	7
232.1775	11

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265807; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
67.0542	17
77.0387	47
78.0465	23
79.0542	90
81.0699	89
91.0543	454
93.0699	31
103.0547	8
104.062	18
105.0444	13
105.0697	24
107.0491	54
107.0857	11
115.0544	63
116.0617	16
117.0699	65
119.0605	12
119.0858	19
121.0649	999
128.0619	16
129.0696	37
132.0571	81
135.0807	32
141.0701	18
144.0572	34
145.0649	20
146.0731	11
147.0805	200
155.0598	14
158.0725	88
159.0806	53
173.0958	40

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265808; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
81.0699	1
121.0648	95
124.1121	6
147.0804	38
159.0804	10
173.0962	12
201.1275	8
203.1431	61
215.1432	999
232.1698	651
250.1802	331

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265809; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
79.0543	6
81.0699	5
91.0543	10
93.0699	8
107.0855	8
121.0649	242
124.1121	10
132.0569	4
135.0804	6
147.0805	114
159.0805	28
173.0962	31
183.1164	6
201.1275	11
203.1432	47
215.1433	999
232.1696	93
250.179	8

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265810; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
67.0542	4
69.07	12
79.0543	56
81.0699	37
91.0542	40
93.0699	47
107.0492	5
107.0856	53
119.0604	8
121.0649	999
124.1121	20
132.0571	26
133.0644	7
135.0806	59
145.0646	7
147.0806	676
150.0913	7
158.0723	5
159.0805	162
161.0962	18
173.0962	225
183.1167	26
187.1112	11
201.1276	15
203.143	24
215.1432	720
232.1704	42

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265811; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
67.0543	11
69.0699	13
77.0387	9
79.0543	53
81.07	80
91.0543	97
93.0699	35
105.0698	8
106.0414	5
107.0492	5
107.0856	41
115.0538	5
117.0699	9
119.0856	15
121.0649	999
124.1121	10
129.0697	6
132.0571	35
133.0649	8
135.0804	56
141.0695	11
144.0573	5
145.065	9
147.0806	595
150.0915	8
158.0726	24
159.0805	145
160.0885	5
161.0962	15
173.0962	213
174.1039	5
183.1168	11
187.1115	10
215.1433	86

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265812; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
67.0542	12
69.0699	13
77.0386	11
79.0543	73
81.07	83
91.0543	221
93.07	20
105.0699	13
107.0494	28
107.0857	18
115.0544	18
117.07	26
119.0607	16
119.0857	19
121.0649	999
129.0702	14
131.0494	12
132.0571	59
133.0651	14
135.0805	47
141.0699	13
144.0572	31
145.0651	16
147.0806	393
158.0728	69
159.0806	82
160.0885	6
161.0963	20
173.0962	95

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265813; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
67.0543	7
69.07	6
77.0386	29
78.0464	19
79.0542	82
81.0699	79
91.0543	457
93.0699	25
103.0543	9
104.0622	18
105.0447	20
105.0699	23
106.0411	11
107.0492	33
115.0543	68
116.0621	14
117.0699	49
119.0604	8
119.0855	30
121.0649	999
128.0622	25
129.0699	25
131.0491	27
132.057	66
133.0648	13
135.0805	26
141.0699	21
144.057	53
145.0648	21
146.0728	14
147.0805	177
155.0607	8
158.0726	74
159.0805	62
161.096	8
173.0961	31
232.1787	7

NAME: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.1802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
INCHI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
INCHIKEY: InChIKey=SUQHIQRIIBKNOR-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H23N1O2
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA265814; CAS 93413-77-5; CHEBI 261155; PUBCHEM CID; INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N; CHEMSPIDER 7971623;
Comment: PrecursorMz=250.1802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
121.0646	5
124.1121	1
203.1431	14
215.1433	259
232.1698	999

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266601; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
367.9502	999

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266602; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
367.9501	910
436.9443	999

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266603; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
254.9684	86
289.9765	144
367.9502	999

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266604; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
221.0092	429
254.9697	999
262.9638	172
280.9754	260
289.9755	743
367.9502	264

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266605; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
221.0087	712
239.9589	283
249.004	125
254.9696	999
262.9657	454
270.9222	154
289.975	193

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266606; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
221.0086	999
227.9587	488
239.9591	686
249.0041	472
254.9679	667
262.9651	595

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266607; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
185.0317	780
212.9473	737
221.0087	366
239.9579	999

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266608; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
367.9503	691
436.9447	999

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266609; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
254.9697	124
289.9751	150
332.9822	62
367.9501	999

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266610; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
254.9697	999
270.9224	158
280.9758	271
289.9756	598
332.9819	161
367.9499	204

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266611; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
221.0089	539
239.9584	299
254.9697	999
262.9654	223
280.9755	213

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266612; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
239.9598	827
254.9703	999
262.9638	806

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266613; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
185.0321	810
212.9477	999
227.9588	648
239.958	578

NAME: Fipronil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 436.946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H4Cl2F6N4O1S1
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA266614; CAS 120068-37-3; CHEBI 5063; KEGG D01042; PUBCHEM CID; INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N; CHEMSPIDER 3235;
Comment: PrecursorMz=436.946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
367.9499	999

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266801; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 35
154.9889	1
181.999	8
227.9586	6
239.9586	11
246.0038	32
259.0117	33
263.973	1
264.9806	30
267.9774	19
273.014	2
284.0069	29
285.0147	61
289.9755	3
292.9732	12
298.9416	5
315.98	27
316.9867	999
318.9758	18
319.9834	414
325.9174	1
331.9497	4
333.9769	2
335.9368	216
337.9558	4
343.9605	19
345.9706	8
350.9482	24
351.9556	176
357.9629	11
364.9682	11
365.9757	72
380.9383	9
384.9738	6
385.9822	92
400.9449	7

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266802; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
319.9832	1
420.9506	999
421.9546	7

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266803; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
87.0007	2
96.9855	2
181.9998	3
262.9645	2
264.9814	5
284.0061	2
285.0141	4
315.9794	2
316.9868	114
319.9839	27
335.9362	15
351.9554	27
365.9746	2
385.9815	8
420.9506	999
421.9542	8

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266804; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
80.0244	13
87.0011	22
96.9855	12
97.9932	35
154.9882	15
181.9993	12
212.947	3
227.9589	5
228.9662	12
237.97	12
239.9591	18
246.004	47
251.9726	4
254.9694	39
257.9282	17
262.9649	8
264.9807	138
267.9766	15
273.0134	6
274.9651	17
282.0169	6
282.9228	16
284.0071	13
285.0149	45
289.9759	49
292.973	5
315.9821	5
316.9866	999
317.9909	6
319.9834	124
335.9368	15
350.9491	9
351.9559	29
365.9763	7
385.9826	9
420.9507	165

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266805; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
80.0243	10
87.0009	39
96.9857	17
97.9932	185
154.9887	29
212.9478	29
227.9591	51
228.9668	68
233.0083	44
237.9697	450
238.9506	40
239.9592	41
246.0039	147
247.9538	38
250.0456	70
251.9726	79
254.9696	308
256.9187	21
257.9277	83
258.0044	54
262.9651	433
264.9807	839
267.9764	24
273.014	24
274.965	303
282.0177	70
282.9228	63
284.0082	34
285.0148	111
289.9757	533
315.9822	12
316.9866	999
319.9837	64

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266806; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
71.9902	12
87.0013	19
97.9932	219
165.9797	12
191.9821	33
200.9475	45
201.9933	64
207.9525	20
212.9475	68
213.9563	29
221.0095	48
227.9587	174
228.9666	88
230.992	37
233.0085	48
237.9697	999
238.9503	70
239.959	37
246.0037	119
247.9539	168
250.046	70
251.9731	55
254.9696	291
256.9194	64
257.9264	34
258.0039	49
262.965	919
264.9806	600
273.014	22
274.9648	292
282.0162	33
282.9224	12
284.0069	8
285.0139	13
289.9755	184
316.988	73

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266807; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
87.0008	16
97.9932	236
165.9792	68
191.9823	136
200.9477	96
201.993	243
207.952	41
212.9479	67
217.9636	73
220.001	60
221.0091	71
226.9884	159
227.9587	215
228.9666	30
230.9928	70
233.0088	33
236.9631	25
237.9696	999
238.9505	65
239.9598	52
242.959	75
246.0042	63
247.9538	244
254.9696	101
256.92	106
258.0043	22
262.9649	685
264.9802	222
274.9649	58
325.917	22

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266808; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
420.9506	999
421.9526	8

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266809; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
181.9989	3
246.0043	3
264.9804	5
285.015	4
316.9869	108
319.9838	37
325.915	4
335.9369	13
351.956	21
385.9812	5
420.9508	999
421.9555	6

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266810; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
80.0242	10
87.001	22
96.9854	11
97.9933	38
154.9882	13
181.9989	11
228.9662	11
233.0083	6
237.9702	12
239.9586	15
246.0038	54
254.9694	37
257.9279	21
258.0038	5
259.0117	4
262.9659	8
264.9806	135
267.9773	12
273.0132	5
274.9654	14
282.0167	4
282.9223	14
284.0066	11
285.0147	54
289.9758	48
292.9722	8
315.979	4
316.9866	999
317.9894	10
318.9752	5
319.9834	113
335.9367	16
350.9475	11
351.9555	26
385.984	8
420.9506	170

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266811; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
71.99	13
80.0243	21
87.001	31
97.9932	206
154.9881	36
212.9474	29
213.9562	15
227.9587	53
228.9666	96
233.008	43
236.9628	13
237.9695	536
238.9505	50
239.9581	42
246.0036	173
250.0457	85
251.9728	82
254.9696	303
255.0072	24
256.9189	18
257.9274	110
258.0035	49
262.9649	496
263.9736	15
264.9806	909
273.0142	26
274.965	319
282.0177	83
282.9227	74
284.0071	42
285.0146	86
289.9758	595
292.9722	23
316.9866	999
319.9833	53

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266812; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
71.9904	19
96.9852	15
97.9932	252
165.9795	22
200.9478	42
201.9933	55
203.9824	36
212.9473	58
220.0003	27
221.0079	46
227.9587	162
228.9663	82
230.9927	45
233.0086	61
237.9696	999
238.9509	130
239.9584	43
242.9581	17
246.0037	90
247.9538	164
250.0453	49
251.9723	74
254.9693	316
255.0073	25
256.9194	87
257.9278	30
258.0037	49
262.9648	898
264.9805	601
274.9648	318
282.0171	36
289.9759	196
316.9871	60

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266813; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
97.9932	230
200.9477	90
201.993	309
203.9822	118
212.9483	79
217.9631	63
220.0012	34
221.0085	92
226.9884	164
227.9585	212
228.9665	48
230.9926	64
237.9696	999
238.9507	82
242.9589	72
246.0042	92
247.9541	233
254.9696	113
256.9192	67
262.9649	769
264.9807	236
274.9642	132
289.9758	35
316.9878	34
325.9139	34

NAME: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 420.9511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
INCHI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
INCHIKEY: InChIKey=FQXWEKADCSXYOC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H4Cl2F6N4S1
RETENTIONTIME: 13
IONMODE: Positive
Links: MassBank EA266814; CAS 120067-83-6; PUBCHEM CID; INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N; CHEMSPIDER 8129550;
Comment: PrecursorMz=420.9511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 32
181.9997	5
226.9876	3
227.9588	4
239.9589	11
246.0039	29
259.0116	29
264.9802	28
267.9776	16
284.0067	29
285.0146	56
292.9728	9
298.9408	5
315.9791	27
316.9867	999
318.9748	11
319.9835	418
331.9489	5
333.9761	6
335.9367	194
337.9579	4
343.96	19
345.9685	14
350.9478	18
351.9555	185
357.9623	9
364.9665	10
365.9757	79
380.9385	8
384.9746	6
385.982	87
400.9432	5
420.952	23

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267001; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
74.0601	198
145.0649	43
152.0706	6
162.0915	118
163.0761	5
164.0704	4
173.0599	28
178.0863	74
180.102	174
190.0865	818
207.1125	10
208.0971	999

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267002; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
74.06	4
162.0911	1
178.0865	1
180.102	2
190.0864	12
208.0967	12
225.1236	999

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267003; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
56.0495	13
74.0601	161
133.0649	7
145.0648	38
152.07	3
162.0914	29
163.0749	2
164.0705	8
173.0597	19
178.0863	68
180.1022	14
190.0863	255
208.0968	182
225.1234	999

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267004; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
56.0495	168
74.0601	950
91.0541	20
93.0697	10
105.0696	17
107.049	46
117.0698	15
119.049	36
121.0649	76
133.0648	268
145.0648	999
147.0441	74
152.0705	62
161.06	17
162.0659	21
162.0913	172
163.0754	24
164.0705	193
173.0597	212
178.0862	694
180.102	23
182.0812	16
190.0862	976
208.0966	471
225.1231	534

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267005; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 28
56.0495	139
74.0601	505
77.0383	6
79.054	7
91.0542	54
93.07	44
105.0699	46
106.0653	34
107.0492	71
117.0701	40
119.0492	82
121.0648	147
122.06	22
131.0494	9
133.0649	455
134.06	57
145.0649	999
147.0441	78
152.0705	36
161.0597	16
162.0662	78
162.0913	57
163.0754	25
164.0706	116
173.0596	69
178.0863	211
190.0862	145
208.0968	29

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267006; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
56.0494	141
74.06	410
77.0386	26
79.0541	38
89.0385	83
91.0542	177
93.0698	108
103.0542	26
105.0699	122
106.0651	129
107.0491	207
115.0543	57
116.0494	33
117.0336	36
117.0577	12
117.0698	155
119.049	107
121.0647	146
122.0599	22
131.0495	11
133.0648	661
134.0599	138
136.0759	12
144.0806	9
145.0647	999
147.0439	44
152.0704	13
155.0602	12
162.0662	113
162.0911	12
164.0707	23
173.06	12
178.0857	24

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267007; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
56.0495	242
74.0601	400
77.0385	91
79.0542	187
89.0386	429
91.0542	546
93.0699	132
103.0542	51
105.0699	339
106.0651	290
107.0491	678
115.0541	331
116.0494	116
117.0334	112
117.0575	38
117.0698	313
119.0491	112
121.0648	102
122.0597	37
131.0489	37
133.0648	725
134.0599	209
144.0564	51
145.0648	999
147.0441	32
155.0607	57
162.0661	53

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267008; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
74.0601	4
145.0652	1
162.0912	1
173.0589	1
180.1019	4
190.0864	12
208.0969	15
225.1236	999

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267009; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
56.0495	13
74.0601	154
133.0648	7
145.0648	40
147.0442	2
152.0704	3
161.0598	2
162.0914	27
163.0749	1
164.0708	10
173.0599	21
178.0863	59
180.1019	15
190.0863	228
208.0969	167
225.1237	999

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267010; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
56.0495	179
74.0601	946
91.0542	20
93.07	17
105.0699	18
107.0492	35
117.0697	12
119.0492	36
121.0649	81
122.0601	17
133.0648	272
134.0599	7
145.0649	999
147.0442	69
147.0809	6
152.0707	47
161.0597	21
162.0664	17
162.0914	186
163.0753	29
164.0707	190
173.0598	176
178.0864	699
180.1022	22
182.0814	18
190.0864	979
208.0969	467
225.1234	540

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267011; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 31
56.0495	135
74.0601	499
79.0541	9
91.0542	72
93.0699	51
105.0699	42
106.0652	34
107.0492	92
116.0492	6
117.07	38
119.0491	82
121.0648	166
122.06	26
131.0487	10
133.0648	486
134.06	55
136.0757	8
144.0807	6
145.0649	999
147.0441	74
147.0803	11
152.0707	30
161.0596	16
162.0661	85
162.0913	69
163.0755	21
164.0705	109
173.0597	66
178.0863	206
190.0863	139
208.0968	41

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267012; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 35
56.0495	159
74.0601	382
77.0385	17
79.0543	40
89.0386	79
91.0542	155
93.0699	101
103.0541	16
105.0338	7
105.0699	143
106.0652	133
107.0492	202
115.0542	54
116.0495	39
117.0335	37
117.0572	17
117.07	128
119.0492	113
121.0649	146
122.0601	30
131.049	11
133.0649	657
134.06	154
144.0809	7
145.0649	999
147.0441	50
152.0708	12
155.0602	12
162.0663	101
162.0913	13
163.0755	11
164.0707	29
173.0603	11
178.0865	35
190.0871	13

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267013; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
56.0495	220
74.06	428
77.0386	78
79.0542	194
89.0386	441
91.0542	558
93.0699	131
103.0542	62
105.0332	16
105.0699	332
106.0651	276
107.0491	645
115.0542	284
116.0495	134
117.0335	142
117.0575	32
117.0699	295
119.0491	138
121.0648	133
122.0601	27
131.049	32
133.0648	748
134.06	144
144.057	15
144.0809	10
145.0648	999
147.044	25
155.0603	63
162.0661	60
162.0916	11

NAME: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 225.1234
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
INCHI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
INCHIKEY: InChIKey=UWMXVJVTKRSOPW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C11H16N2O3
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA267014; CAS 81346-71-6; PUBCHEM CID; INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N; CHEMSPIDER 21896503;
Comment: PrecursorMz=225.1234, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
74.0601	193
133.0646	1
145.0648	40
152.0705	1
162.0914	113
163.0754	6
164.0707	6
173.0597	26
178.0863	61
180.102	181
190.0864	833
207.1128	13
208.097	999

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267501; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
88.0759	1
114.0912	2
138.994	4
182.0371	999

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267502; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
138.9945	4
182.0362	34
269.1055	999

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267503; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
88.0758	8
110.9991	4
114.0913	11
138.9944	17
182.0369	999
269.1051	873

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267504; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
88.0757	5
114.0914	15
138.9945	61
182.0369	999
269.1053	42

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267505; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
70.0652	1
88.0758	3
110.9996	1
114.0914	25
138.9947	488
182.037	999

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267506; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
70.0653	4
86.9996	4
88.0757	2
110.9998	8
114.0916	19
129.0105	3
138.9947	999
182.0371	469

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267507; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
50.015	3
70.0653	8
75.0229	4
79.0177	3
86.9997	24
88.076	2
93.0341	3
110.9997	25
114.0915	8
129.0103	10
138.9948	999
139.0063	238
182.0371	108

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267508; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
182.0366	37
269.1054	999

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267509; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
88.0758	8
114.0914	9
138.9942	12
182.0369	999
269.1055	921

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267510; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
88.0757	4
114.0913	15
138.9945	55
182.0369	999
269.1056	36

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267511; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
70.0651	1
88.0758	4
110.9993	2
114.0914	23
138.9947	520
182.037	999

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267512; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
70.0652	6
84.081	1
86.9997	5
88.0757	4
110.9995	7
114.0915	23
129.0104	3
138.9947	999
139.0057	61
182.037	452

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267513; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
50.0151	1
70.0652	7
75.0229	1
79.0178	2
84.0808	1
86.9997	19
88.0757	1
93.0335	2
110.9996	21
114.0914	8
129.0102	12
138.9947	999
139.0058	240
182.0368	114

NAME: Moclobemide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 269.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1C(=O)NCCN(CCO2)CC2)cc1
INCHI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
INCHIKEY: InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17ClN2O2
RETENTIONTIME: 4.5
IONMODE: Positive
Links: MassBank EA267514; CAS 71320-77-9; KEGG D02561; PUBCHEM CID; INCHIKEY YHXISWVBGDMDLQ-UHFFFAOYSA-N; CHEMSPIDER 4087;
Comment: PrecursorMz=269.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
88.0757	2
110.9991	1
114.0914	3
138.9945	3
182.0369	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267601; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 20
122.9998	33
150.0111	42
151.0182	76
158.9763	247
165.0214	215
166.0291	379
171.9715	134
173.9871	172
178.0169	20
179.0246	41
183.9715	126
185.9872	444
186.9825	205
193.0402	165
210.9824	642
213.9934	135
220.0384	521
221.0462	96
229.0045	83
256.0146	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267602; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
256.0154	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267603; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
256.0155	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267604; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
58.0399	1
151.019	3
158.9761	5
165.0216	5
166.0294	10
171.9716	7
173.9865	4
183.9713	4
185.987	9
186.9824	12
193.0401	3
210.9825	21
211.9767	2
213.9937	3
220.0384	9
229.0035	4
256.0154	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267605; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
58.0399	25
122.9995	16
138.0111	4
150.0102	7
151.0185	39
152.0137	12
156.9607	41
158.9762	75
159.9718	5
165.0214	50
166.0292	93
171.9715	101
172.9669	10
173.9872	32
178.0161	10
179.0248	9
183.9716	56
185.9873	42
186.9824	104
193.0393	8
194.0353	4
196.9667	14
210.9824	183
211.9775	31
213.9929	14
220.0384	40
221.0467	4
229.0042	42
256.0149	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267606; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 35
58.0399	280
115.0285	19
122.9996	152
123.9945	48
131.0605	44
132.9606	37
138.0106	56
146.9768	18
150.0104	22
151.0182	378
152.0136	238
156.9606	448
158.9761	578
159.9712	168
164.0013	42
165.0212	267
166.0292	576
170.9635	85
171.9715	572
172.9666	437
173.9871	123
176.0134	19
178.0168	104
179.0243	59
183.9716	343
185.9865	69
186.9823	670
194.0356	23
196.9666	46
210.9823	865
211.9776	219
213.994	36
220.0386	116
229.0038	123
256.015	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267607; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 34
58.04	207
68.0245	55
108.9839	66
115.0288	41
122.9998	165
123.9949	148
131.0605	101
132.9608	117
138.0104	93
144.9604	57
147.9949	39
150.0105	31
151.0057	67
151.0184	349
152.0136	342
156.9607	537
158.9763	497
159.9718	260
164.001	124
165.0215	193
166.0293	322
170.9638	200
171.9717	368
172.9668	999
173.9872	56
178.0171	47
179.0248	30
183.9718	278
184.9794	50
186.9824	290
194.9643	77
210.9825	421
211.9779	91
229.0041	39

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267608; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
256.0154	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267609; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
256.0154	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267610; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
151.0182	3
156.9607	1
158.9763	5
165.0214	6
166.0292	11
171.9716	8
173.9873	5
183.9714	3
185.9871	9
186.9825	9
193.0406	1
196.9661	1
210.9824	19
211.9767	1
213.9938	2
220.0386	9
221.0459	1
229.0042	4
256.0154	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267611; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 30
58.04	18
122.9997	11
138.0106	2
146.976	2
150.0104	5
151.0183	35
152.0135	7
156.9606	39
158.9763	70
159.9716	4
165.0214	51
166.0292	79
171.9715	88
172.9671	6
173.9872	31
178.0165	12
179.0243	7
183.9716	44
185.9872	33
186.9824	83
193.0401	10
196.9669	9
210.9824	156
211.9779	26
213.993	12
220.0383	45
221.046	4
229.0041	33
238.9882	3
256.0153	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267612; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
58.04	266
68.0244	22
84.9838	16
122.9996	125
123.9954	24
131.0603	33
132.9607	24
138.0105	53
149.0025	19
151.0052	16
151.0184	296
152.0135	193
156.9606	446
158.9763	577
159.9715	158
164.0012	43
165.0214	241
166.0292	508
170.9639	85
171.9715	540
172.9668	397
173.9871	139
176.0134	22
178.0168	105
179.0249	39
183.9715	283
184.9793	32
185.9872	110
186.9824	648
194.0355	21
194.9632	23
196.9665	67
210.9825	929
211.9778	230
213.9937	32
220.0384	102
229.004	156
256.0152	999

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267613; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 39
58.04	203
68.0244	39
84.984	39
108.984	80
115.0291	65
122.9996	230
123.9948	126
131.0604	85
132.9606	120
138.0106	87
144.9607	59
147.9948	24
149.0027	20
150.0104	24
151.0058	68
151.0184	381
152.0136	415
156.9607	504
158.9763	502
159.9716	281
164.0011	164
165.0214	165
166.0293	362
170.9638	193
171.9716	326
172.9668	999
173.9871	55
176.0136	25
178.0167	60
183.9716	243
184.9794	56
186.9824	275
194.9637	97
196.9671	13
210.9824	405
211.9777	89
220.0376	30
229.004	45
256.0153	105

NAME: Lamotrigine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0151
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
INCHI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
INCHIKEY: InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H7Cl2N5
RETENTIONTIME: 5.4
IONMODE: Positive
Links: MassBank EA267614; CAS 84057-84-1; KEGG D00354; PUBCHEM CID; INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N; CHEMSPIDER 3741;
Comment: PrecursorMz=256.0151, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 23
122.9997	24
138.0108	19
150.0104	33
151.0184	76
156.9607	16
158.9763	197
165.0214	189
166.0293	315
171.9715	100
173.9872	154
179.0246	33
183.9716	84
185.9872	408
186.9825	186
193.0402	148
210.9824	517
211.9781	18
213.9933	122
220.0384	479
221.0462	126
229.0043	79
238.9883	17
256.015	999

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 35
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268201; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 60
174.0914	16
176.1065	1
178.0859	1
188.1066	1
190.0861	1
192.1019	13
195.0652	119
200.1076	2
204.1019	5
214.1097	1
215.1183	6
222.1127	2
224.1281	18
227.1181	1
229.1341	1
236.128	51
242.1383	6
248.1071	1
254.1379	3
262.1234	1
265.1324	1
288.1379	5
290.1173	3
304.1332	2
305.1649	2
316.1334	3
322.1435	7
333.159	8
334.1436	5
336.159	19
337.1308	6
338.1031	2
348.1589	18
353.1254	7
354.1706	6
365.1856	125
366.1691	11
368.1491	72
380.1855	17
395.1976	5
397.2121	848
402.1531	3
404.1703	16
413.2068	14
416.1693	3
422.1812	2
434.1807	27
436.1965	183
437.2017	1
448.1966	999
449.2007	11
548.2269	4
559.2444	3
560.2281	13
577.2543	251
580.2548	9
581.248	2
591.2696	22
592.2533	22
593.2506	2

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 15
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268202; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
195.96	1
397.2255	9
448.2089	11
608.2698	3
609.2807	999

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 30
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268203; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 55
111.0437	3
123.0802	2
148.0757	11
160.0758	9
167.0699	2
174.0913	407
175.0761	4
175.0954	5
176.1071	10
178.0859	4
186.0913	3
188.1067	18
190.086	4
192.102	50
195.0652	999
196.0686	15
199.0969	2
200.1067	13
204.1018	15
207.1016	4
212.106	4
214.111	2
215.1181	25
222.1124	7
224.128	68
227.1171	3
228.1249	4
229.1334	7
236.1279	128
238.1235	4
253.1326	2
254.1386	5
288.1376	5
290.1188	3
305.1631	2
316.1334	3
322.1433	10
333.1599	11
334.1424	3
336.1587	32
348.1589	20
354.1703	9
365.1854	141
366.188	5
368.1844	42
380.1851	17
397.2118	880
413.2072	11
422.1807	2
434.1812	13
436.1961	50
448.1965	194
449.2006	9
577.2537	37
609.2802	499

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 45
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268204; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 120
70.0651	2
71.049	2
79.0544	2
91.0541	4
93.07	2
94.0651	8
97.0647	2
103.0538	1
105.0701	1
106.0654	4
108.0805	1
109.0648	7
111.0441	12
117.0701	3
118.0656	3
120.081	7
121.0652	2
122.0359	2
123.0804	5
124.0521	4
129.0697	2
131.0728	4
131.0854	5
132.0808	11
135.0444	2
136.076	1
137.0595	3
139.0754	16
143.0734	4
144.0808	11
145.0885	2
147.0803	8
148.0759	18
149.0597	6
152.0466	15
159.0678	18
160.0756	38
161.0835	13
162.0914	13
164.1069	3
167.0703	11
172.0754	9
173.084	4
174.0915	798
175.0752	8
176.1071	7
178.0863	4
179.0699	3
181.0861	2
184.0755	2
186.0911	16
187.0994	5
188.1071	30
189.1021	1
190.0863	9
192.102	70
195.0653	999
198.0911	7
200.1069	43
201.1017	6
204.1019	23
206.1182	3
207.101	3
210.092	5
210.1147	2
211.0988	2
212.1069	10
214.1104	10
215.1178	13
222.1129	5
224.1065	6
224.1283	31
226.1225	6
227.1176	12
228.1257	3
229.1339	2
236.1051	5
236.1281	92
238.1227	16
248.1066	3
250.1226	7
251.1178	6
252.1372	4
253.1339	11
254.1383	2
261.1155	4
262.1225	10
265.1332	10
266.1405	5
273.1151	2
274.1236	4
275.1314	2
276.1384	20
277.146	4
288.1385	12
289.1106	1
289.1451	6
290.1172	5
291.1476	3
294.1476	2
296.1281	3
304.1329	14
305.1637	8
308.1647	3
316.1332	3
322.144	9
333.1591	7
336.1595	36
337.19	5
348.159	13
350.1622	6
354.1708	3
365.1856	84
368.1851	9
380.184	2
381.1817	2
382.1877	3
396.1982	3
397.2127	71
413.2077	2

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 60
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268205; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 164
53.0384	6
65.0383	4
67.0542	4
71.0491	4
75.0441	4
77.0386	15
79.0542	30
80.0494	5
81.0335	20
81.0698	15
91.0541	24
93.0339	2
93.0577	2
93.0695	3
94.0414	4
94.0652	16
96.057	18
97.0648	3
101.0596	2
103.0545	3
105.045	4
105.0699	8
106.0653	9
107.0488	7
108.0569	12
108.081	6
109.028	6
109.0647	47
111.044	12
111.0803	12
113.0235	3
113.0596	8
115.0544	13
116.0621	3
117.0567	5
117.07	14
118.0651	13
119.0854	4
120.0807	15
121.0285	2
121.0648	12
122.0361	38
123.0806	7
124.0519	40
128.0468	3
129.0699	11
130.0652	25
131.0489	6
131.0729	75
131.0856	6
132.0564	5
132.0808	32
135.0441	7
135.08	5
136.0757	5
137.0231	14
137.0599	9
139.0753	128
141.0177	4
142.0652	19
143.073	82
144.0808	37
145.0653	4
145.0885	9
146.0599	10
146.0961	6
147.0677	9
147.0803	28
148.0757	22
149.0594	14
150.0908	3
151.0384	11
152.0467	154
155.0597	2
156.0413	11
156.0811	4
157.0887	6
158.0594	8
159.0678	203
160.0756	76
161.0597	5
161.0836	34
162.0912	14
164.1068	3
166.0862	4
167.0701	48
170.0604	3
172.0756	19
173.0835	33
174.0913	999
175.0751	7
175.0944	14
176.1072	7
178.0865	5
181.0881	2
184.0365	3
184.0756	11
185.0832	15
186.0912	37
187.0992	13
188.0712	2
188.1069	36
190.0862	10
192.102	34
195.0651	839
195.9639	3
197.0833	9
198.0913	19
199.0956	20
200.107	35
201.1027	8
204.1019	19
207.1035	2
210.0912	16
211.0989	10
213.1021	7
214.1104	11
215.1181	10
222.0911	8
222.1133	3
223.0989	8
224.1067	27
224.1281	6
226.1229	12
227.1177	21
234.092	6
235.0986	7
236.1052	15
236.1281	20
238.122	22
246.0916	4
247.099	11
248.1068	21
249.1142	8
250.1216	14
251.1177	36
252.1262	4
253.1328	16
258.0922	3
259.0998	3
260.1068	12
261.114	18
262.1225	27
264.1011	8
264.1395	7
265.1332	28
266.1415	6
267.1495	3
273.1141	8
274.1222	13
276.138	26
277.1319	4
278.1165	3
288.1378	7
290.1183	8
291.1492	8
304.1332	8
305.1633	5
306.1137	3
336.1582	9
337.1908	4
350.1617	8
365.1851	20
382.1885	2

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 75
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268206; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 166
53.0385	31
65.0385	20
66.0464	15
67.0544	20
71.0493	7
77.0386	81
78.0464	8
79.0542	93
80.0493	10
81.0335	115
81.0699	39
91.0542	90
92.026	12
93.0571	12
93.0698	7
94.0412	28
94.0651	35
95.049	41
96.0569	72
97.065	10
99.044	6
103.0544	17
105.0334	12
105.0447	36
105.07	24
106.0413	14
106.0651	22
107.0494	24
108.057	54
108.0806	8
109.0284	37
109.0648	112
111.0438	17
111.0804	30
113.0598	23
115.0542	67
116.0618	18
117.0572	30
117.0699	32
118.065	33
120.081	18
121.0283	30
121.0649	36
122.0362	130
123.0444	8
123.0806	5
124.0519	114
129.07	23
130.0651	139
131.073	456
132.0447	11
132.0563	15
132.081	51
133.0642	12
134.0362	21
134.06	8
135.044	8
136.0755	12
137.0233	95
139.0753	234
142.0651	54
143.0729	340
144.0572	19
144.0807	83
145.0523	22
145.0647	8
145.0885	22
146.06	55
147.0681	35
147.0804	55
148.0755	37
149.0603	13
150.0908	8
151.0393	68
152.0467	425
154.0651	12
155.0606	15
156.0417	7
156.0812	20
157.0882	13
158.06	53
159.0678	685
160.0757	126
161.0835	43
162.0909	18
167.0704	46
168.0809	12
169.0879	12
170.0598	43
171.0677	14
172.0755	58
173.0834	107
174.0913	999
176.1076	6
180.0801	12
181.0883	16
182.0597	13
182.0971	8
183.0681	13
184.0755	51
185.0833	43
186.0913	55
187.0996	21
188.0691	6
188.1061	22
192.0801	12
192.102	10
193.0882	15
194.0965	10
195.0652	388
196.0761	25
197.0829	21
198.0909	48
199.0876	44
201.1019	10
204.0804	10
204.1016	8
205.089	18
206.0963	10
207.1018	9
208.076	16
209.083	12
210.0909	37
211.0973	21
217.0877	11
218.0958	17
219.1043	9
221.083	16
222.0914	35
222.1133	6
223.0981	29
224.1067	52
227.1173	14
230.0968	14
231.1042	17
232.1091	7
233.084	12
234.0911	29
235.0976	13
236.1038	30
237.103	22
239.1182	22
245.0826	7
245.1211	7
246.0907	32
247.0993	22
248.1069	36
249.1031	21
250.1101	22
251.1179	75
258.0916	11
260.107	32
261.1145	27
262.1225	45
264.1009	12
265.1332	24
272.1097	7
273.115	9
274.0866	9
274.1231	16
275.1147	6
276.1393	15
277.1312	9
289.1347	10
291.1464	10
448.2074	11

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 90
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268207; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 163
53.0385	90
65.0385	31
66.0464	24
67.0542	30
77.0385	163
78.0462	28
79.0542	113
80.0494	21
81.0334	196
81.0699	35
91.0541	136
92.0259	31
92.0496	12
93.0333	12
93.0573	20
94.0413	50
94.065	35
95.0491	62
96.0568	88
97.0651	8
99.0442	10
103.0542	47
104.0617	16
105.0333	22
105.0447	61
105.0575	16
105.0696	33
106.0414	18
106.0648	21
107.0126	43
107.0491	22
107.0727	10
108.057	40
109.0283	90
109.0647	70
111.044	16
111.0808	13
113.0598	25
115.0541	138
116.0494	18
116.0619	38
117.0572	103
117.0697	41
118.065	50
119.0491	13
120.0808	20
121.0282	72
121.065	35
122.0361	162
123.044	20
124.0518	91
128.0623	19
129.0695	26
130.065	411
131.0729	999
132.0443	38
132.0568	22
132.0809	54
133.0519	17
133.0651	8
134.0363	15
135.0436	11
135.0807	7
137.0232	223
139.0752	122
142.065	80
143.0729	480
144.0568	24
144.0809	100
145.0521	47
145.0647	11
145.0886	36
146.0599	117
146.0964	16
147.0679	42
147.0802	37
148.0756	21
151.0389	169
152.0467	277
154.0652	42
155.0598	22
155.0729	45
156.0805	37
157.0883	37
158.06	127
159.0677	760
160.076	95
161.0838	25
162.0915	10
167.0727	42
168.0808	44
169.0526	7
169.0886	12
170.0601	93
171.0681	26
172.0757	73
173.0835	92
174.0912	477
175.0953	9
180.0808	39
181.0893	34
182.0601	26
182.0957	12
183.0674	25
184.0361	13
184.0753	72
184.0992	11
185.0835	31
186.0913	43
187.1001	8
191.0735	19
192.081	40
193.0882	28
194.0955	32
195.066	82
195.9636	8
196.0758	33
197.0829	23
198.0909	34
199.0868	49
200.1073	8
204.0803	45
205.0878	30
208.0759	36
208.0994	14
209.0834	20
210.0908	48
211.0959	8
217.0884	44
218.0965	50
219.1036	20
220.0753	37
220.1111	12
221.0828	30
222.0904	42
222.1156	13
230.096	22
231.1046	22
232.0763	21
232.1103	16
233.0828	22
233.1199	11
234.091	47
235.0958	18
237.103	22
239.1172	10
242.0957	8
244.1122	13
245.0837	13
246.091	52
247.0987	33
248.1061	23
249.1021	28
250.0861	8
250.1109	19
251.1176	58
258.0921	17
260.1072	42
262.1228	28
272.1094	10
275.1157	5
397.2247	8
448.207	13

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 15
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268208; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
397.2131	5
448.2025	1
608.2699	4
609.2808	999

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 30
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268209; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 73
70.0652	1
94.0653	3
106.0646	2
111.0441	4
131.0856	2
132.0808	2
135.0439	1
148.0754	8
160.0754	8
162.0912	6
167.07	2
174.0912	404
175.0749	2
175.0949	3
176.1068	8
178.0862	4
186.0913	4
188.1069	16
190.0865	4
192.1018	44
195.0651	999
195.9643	2
196.0686	3
200.1067	20
201.1016	2
204.1017	13
207.101	2
212.1072	3
214.1103	4
215.1176	22
222.1122	7
224.1279	70
227.1181	3
228.1258	3
229.1336	5
236.1279	127
238.1221	3
242.1394	2
253.1337	4
254.1388	5
276.1375	3
281.165	4
290.1164	3
304.1322	4
305.1648	3
316.1327	3
322.1433	12
333.1598	9
334.1425	4
336.1589	36
337.1916	2
348.1588	17
354.1697	9
365.1854	135
366.1687	4
368.1493	13
368.1851	43
379.2005	1
380.1848	17
386.1955	2
397.2119	865
402.1548	2
404.1701	4
413.2067	10
416.1699	2
434.1799	13
436.1959	46
448.1961	207
449.1999	4
577.2539	34
591.2685	2
592.252	4
609.2801	534

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 45
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268210; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 170
71.0491	2
75.0439	1
79.0542	2
80.0494	2
91.0542	4
93.0576	1
94.0652	7
97.0647	2
101.0597	2
106.065	4
107.0487	1
107.0725	1
108.0572	1
108.0807	2
109.0648	6
111.0441	12
113.0233	1
115.0542	3
117.0699	4
118.0652	2
120.0807	5
121.0648	3
122.0364	2
123.0805	5
124.0518	3
129.07	1
130.0649	3
131.0491	1
131.0728	3
131.0856	4
132.0808	10
135.044	1
135.0802	2
136.0756	3
137.0599	2
137.096	2
139.0753	16
142.0652	1
143.0495	1
143.0732	5
144.0808	10
145.065	2
145.0886	2
146.0602	1
146.0962	1
147.0678	2
147.0803	8
148.0756	22
149.0594	6
150.0914	1
152.0467	15
154.0621	1
156.0415	2
156.0802	1
158.0598	2
159.0679	17
160.0756	35
161.0594	1
161.0836	11
162.0912	11
164.1071	4
166.0863	2
167.0702	10
172.0758	7
173.0836	4
174.0913	791
175.0752	8
175.0947	3
176.1068	9
178.0862	7
179.0697	1
181.0856	4
185.0834	2
186.0912	19
187.0992	8
188.1069	32
189.1022	2
190.0862	10
192.1019	67
195.0651	999
196.0681	4
197.0834	2
198.0911	6
199.0991	7
200.1069	37
201.102	6
204.1018	29
206.1174	2
207.1014	2
210.0915	4
211.0988	4
212.107	8
214.1101	10
215.1178	12
216.1019	1
222.1124	5
223.0981	1
224.107	10
224.128	32
225.1147	1
226.1226	7
227.1177	10
228.1259	5
229.1336	3
234.0916	1
235.0992	1
236.1073	5
236.1281	95
237.1144	5
238.1227	14
239.1309	2
247.099	2
248.1071	5
249.1146	3
250.122	7
251.1181	6
252.125	3
252.1381	4
253.1336	10
254.1389	2
261.1149	3
262.1225	8
263.1307	2
264.1022	2
264.1382	3
265.1335	10
266.1408	5
267.149	2
274.1223	4
275.1296	3
276.1381	24
277.146	4
279.1483	2
281.1652	2
288.1382	13
289.1451	4
290.1171	6
291.1491	3
294.1482	1
296.1282	2
304.1328	13
305.1644	6
308.1282	2
308.1649	2
316.1328	4
322.1436	7
333.1592	9
334.1433	2
336.1591	36
337.1908	5
348.1587	10
350.1619	3
354.171	1
363.1674	1
364.1723	1
365.1856	85
368.1491	4
368.1853	8
380.1856	2
381.1796	2
382.1885	5
395.1957	4
396.1981	1
397.2122	72
402.1549	3
413.2069	2
434.1788	2
436.197	3
448.1961	21
609.2807	1

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 60
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268211; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 211
53.0385	3
65.0386	4
67.0543	3
71.0491	3
75.044	4
77.0386	11
79.0542	25
80.0494	4
81.0335	21
81.0698	10
82.0652	2
91.0542	23
92.0496	2
93.0336	2
93.0573	2
93.0698	3
94.0414	3
94.0651	12
95.0491	7
96.057	15
97.0647	6
101.0597	2
103.0541	3
105.0335	3
105.0445	5
105.0699	8
106.0414	2
106.0651	9
107.0491	9
108.0569	12
108.0807	6
109.0285	6
109.0647	42
111.044	15
111.0804	12
113.0232	3
113.0597	7
115.0542	16
116.062	4
117.0571	3
117.0699	12
118.065	16
120.0807	13
121.0283	4
121.0648	11
122.0362	30
122.0724	4
123.0438	2
123.0804	4
124.0518	35
128.0463	3
129.0699	8
130.065	23
131.049	4
131.0729	69
131.0853	5
132.0569	5
132.0807	33
133.0522	1
133.0643	2
134.036	3
135.0436	5
135.0804	5
136.0756	6
137.0231	11
137.0594	6
137.0958	2
139.0753	130
141.0184	3
142.065	18
143.0487	5
143.0729	85
144.0566	4
144.0807	38
145.0524	2
145.0645	4
145.0886	7
146.0599	10
146.0964	6
147.0678	11
147.0804	28
148.0756	26
149.0597	14
150.091	4
151.0387	9
152.0467	149
154.0621	2
155.0734	1
156.0416	9
156.0809	7
157.0884	7
158.0597	9
158.0962	2
159.0678	190
160.0755	81
161.0596	6
161.0834	33
162.0913	18
164.107	5
166.086	2
167.0701	47
170.0601	3
172.0757	20
173.0834	30
174.0913	999
175.075	6
175.0947	8
176.1069	6
178.0861	6
179.0696	2
182.0962	2
183.0673	3
184.0364	3
184.0756	12
185.0837	12
186.0912	35
187.0991	16
188.0695	2
188.1069	37
190.0862	9
192.1018	34
195.0652	832
196.069	5
197.0832	9
198.0911	19
199.0865	13
199.0991	10
200.1069	36
201.1024	8
204.1017	21
205.0884	2
210.0914	17
211.0994	8
212.0947	5
212.1067	13
213.1019	7
214.1099	10
215.1179	10
216.102	1
219.1047	2
221.0827	3
222.0913	6
222.1125	1
223.0988	11
224.1069	24
224.1275	4
225.1025	4
225.1152	2
226.1225	9
227.1177	17
229.1338	2
230.0973	2
233.1198	2
234.091	5
235.0993	5
236.0935	2
236.1067	16
236.1278	18
237.1019	8
237.1149	10
238.1101	5
238.1225	19
239.1178	13
239.1304	4
245.1192	2
246.0905	3
247.0992	7
248.1068	20
249.103	1
249.1146	5
250.1102	4
250.1226	10
251.1177	33
252.1258	2
252.1372	2
253.1333	11
260.1066	10
261.1146	20
262.1223	24
263.1304	4
264.1016	7
264.1259	5
264.1383	6
265.1332	24
266.1419	5
267.1484	6
272.1072	2
273.1143	6
274.0859	3
274.1227	14
275.1309	4
276.102	4
276.138	24
278.1173	3
279.1495	3
288.1374	7
289.1098	3
290.1171	4
291.1486	6
294.1498	1
304.1336	7
305.1647	8
306.1121	3
333.1597	3
336.1586	6
350.1622	9
363.169	3
365.1855	22
382.1879	3
395.1962	3
448.2038	3

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 75
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268212; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 226
53.0385	35
65.0386	19
66.0464	14
67.0542	14
70.0651	4
71.049	7
75.044	8
77.0386	80
78.0463	12
79.0542	104
80.0494	11
81.0334	115
81.0698	47
82.065	4
83.0491	5
85.0284	5
91.0542	84
92.0255	11
92.0495	4
93.0336	6
93.0572	10
93.0699	6
94.0413	24
94.0651	33
95.049	31
96.0569	71
97.0647	12
99.0439	6
101.0597	7
103.0541	21
105.0334	11
105.0447	30
105.0697	29
106.0412	9
106.065	18
107.0127	12
107.0491	22
107.0729	6
108.0569	43
108.0806	12
109.0283	28
109.0647	111
111.044	25
111.0803	20
113.0232	5
113.0597	20
115.0541	68
116.062	20
117.0572	23
117.0698	25
118.065	32
119.0489	6
119.0729	5
119.0859	6
120.0807	21
121.0283	25
121.0647	29
122.0362	113
122.0726	7
123.0439	9
123.0805	8
124.0518	112
128.0622	8
129.0699	16
130.065	147
131.0729	484
132.0444	10
132.0568	15
132.0807	53
133.0522	10
133.0646	10
134.0361	11
134.0601	7
135.0438	7
135.0803	9
136.0755	12
137.0232	96
137.0592	9
139.0752	236
141.0186	4
142.065	50
143.0729	367
144.0568	16
144.0806	87
145.052	20
145.0645	6
145.0883	26
146.0599	62
146.0965	20
147.0676	36
147.0803	54
148.0755	37
149.0596	24
151.0388	68
152.0467	404
154.0656	14
155.0601	11
155.0728	15
156.0413	9
156.0806	18
157.0887	21
158.06	56
158.0962	5
159.0678	675
160.0755	152
161.0596	5
161.0834	53
162.0911	18
164.1065	5
167.0697	40
168.0806	15
169.0885	12
170.06	40
171.0678	10
172.0756	52
173.0834	95
174.0912	999
175.0948	9
180.0801	7
181.0887	15
182.0598	12
183.0676	14
184.0365	10
184.064	4
184.0755	50
185.0833	35
186.0912	69
187.099	20
188.0698	5
188.1067	23
192.0812	6
192.1017	10
193.0882	13
194.0965	10
195.065	405
195.9646	3
196.0753	23
197.0711	4
197.0834	19
198.0914	35
199.0865	41
199.0988	8
200.1068	24
201.1021	8
204.0808	13
204.1018	5
205.0882	12
206.0965	14
207.1041	9
208.0751	16
208.0993	3
209.083	16
210.0913	41
210.1145	4
211.0859	5
211.0989	16
212.0943	12
212.1066	12
213.102	10
214.11	5
215.1183	5
217.0886	11
218.0964	13
219.0677	4
219.1041	9
220.0759	14
221.0831	13
221.1072	7
222.0913	32
222.1152	5
223.0859	6
223.099	18
224.1068	52
225.1027	8
226.1218	4
227.1175	20
230.0962	11
231.1042	14
232.0752	9
233.084	13
234.0914	32
235.0861	6
235.0986	20
236.0947	21
236.1067	32
237.102	19
237.1144	11
238.1097	9
238.1223	16
239.1176	19
242.0959	6
243.104	5
244.112	9
245.1195	7
246.0911	37
247.0991	25
248.1069	46
249.079	7
249.102	22
249.1146	10
250.0873	7
250.1097	20
250.1226	17
251.1177	69
253.1334	17
258.0912	15
259.0988	10
260.1069	36
261.1145	28
262.1223	41
264.1021	12
264.1252	7
265.1335	26
272.1067	11
273.1141	12
274.0851	7
274.1221	20
275.1175	8
276.1015	6
276.1375	11
278.1177	5
288.1384	6
289.1085	6
289.1324	6
291.1496	5
448.2091	6

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 90
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268213; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 201
53.0385	89
65.0386	39
66.0463	34
67.0542	31
71.0492	7
75.0442	6
77.0386	138
78.0464	31
79.0542	108
80.0493	16
81.0335	177
81.0699	41
82.0649	8
83.049	6
85.0283	6
91.0542	127
92.0257	32
93.0335	6
93.0572	19
93.0701	5
94.0413	51
94.0651	44
95.0491	62
96.057	90
97.0645	7
99.0443	8
101.0597	7
103.0542	43
104.0622	15
105.0334	17
105.0447	74
105.0571	14
105.0699	32
106.0413	8
106.0651	23
107.0127	49
107.0492	28
107.0728	10
108.057	62
108.0806	11
109.0284	84
109.0648	87
111.0441	21
111.0806	11
113.0598	16
115.0542	147
116.0494	10
116.0621	32
117.0573	96
117.0698	43
118.0651	46
119.049	13
119.0732	6
120.0806	16
121.0284	72
121.0648	31
122.0362	161
122.0729	9
123.0439	23
124.0519	87
128.0621	23
129.0699	25
130.0651	377
131.0729	999
132.0444	42
132.0571	27
132.0807	56
133.0522	14
133.0647	10
134.0362	17
134.0602	11
135.0438	9
135.0804	9
136.0755	11
137.0233	214
139.0753	112
142.0651	83
143.0729	525
144.0568	19
144.0807	119
145.0522	57
145.0648	13
145.0886	37
146.06	128
146.0961	7
147.0679	42
147.0805	36
148.0756	26
149.0593	5
151.0389	161
152.0467	294
154.0651	50
155.0603	19
155.073	35
156.0807	36
157.0886	33
158.06	126
159.0678	771
160.0755	126
161.0835	23
162.0913	13
167.0735	36
168.0807	49
169.0523	6
169.0887	9
170.06	99
171.0679	26
172.0756	82
173.0835	95
174.0912	461
180.0806	38
181.0886	29
182.0599	30
182.0963	9
183.0678	37
184.0368	8
184.063	5
184.0756	64
184.0996	9
185.0836	29
186.0911	35
187.0992	7
188.1067	8
191.0727	10
192.0807	29
193.0883	25
194.0963	22
195.065	60
195.9593	7
196.0757	41
197.0714	7
197.0834	23
198.0912	34
199.0866	36
204.0808	44
205.0883	37
206.0962	19
207.1039	11
208.0757	42
208.0993	16
209.0834	15
210.0912	42
211.0863	11
211.0986	8
212.0942	15
213.1022	13
217.0885	40
218.0963	63
219.0681	6
219.1046	21
220.0755	38
220.1119	8
221.0836	24
221.1075	16
222.0914	49
222.1158	6
223.0861	18
223.0994	22
224.1067	33
225.1027	7
230.0962	37
231.1038	15
232.0755	29
233.0837	21
233.1202	9
234.0912	39
235.0862	13
235.0995	17
236.0944	50
236.1071	31
237.1028	13
237.114	8
238.1104	10
239.1179	14
242.0967	11
243.105	7
244.1115	14
245.0839	9
245.1192	10
246.0913	54
247.0992	31
248.1069	30
249.0787	9
249.1019	29
249.1149	4
250.1101	21
250.1222	6
251.1177	41
258.0913	18
259.1001	8
260.1068	37
261.1139	14
262.1223	29
264.1012	8
273.1144	6
274.1222	7
275.1185	5
278.1175	7
289.1333	8
291.1489	5
397.2235	12

NAME: Reserpine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 609.2807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 35
FORMULA: C33H40N2O9
RETENTIONTIME: 8.3
IONMODE: Positive
Links: MassBank EA268214; CAS 50-55-5; CHEBI 28487; KEGG C06539; PUBCHEM CID; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; CHEMSPIDER 5566;
Comment: PrecursorMz=609.2807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 71
174.0914	19
176.1067	1
178.0862	1
188.1069	2
190.0861	1
192.1018	17
195.0651	119
195.9597	1
200.1068	3
201.1017	1
204.1016	7
207.1019	1
212.1066	2
214.11	1
215.1176	6
222.1127	2
224.128	20
227.1175	1
229.1332	2
236.128	58
242.1386	5
248.1079	1
254.1384	3
262.1224	1
274.1218	1
276.1379	2
288.1381	5
290.1171	3
304.1329	2
305.1643	3
316.1328	3
322.1432	7
333.1593	8
334.1433	5
336.159	19
337.1304	6
337.1899	1
338.1022	2
348.159	19
353.1253	9
354.1694	5
365.1856	133
366.1695	13
368.1489	76
368.1848	14
379.2015	2
380.1852	16
381.1802	2
386.1954	2
395.1966	9
397.212	863
402.1537	3
404.1699	17
413.2066	13
416.1706	4
422.181	1
434.1805	27
436.1963	174
437.1999	2
448.1962	999
449.1995	15
548.2277	4
559.2432	4
560.2274	13
577.2542	256
580.2536	8
581.2482	1
591.2695	25
592.2535	22
593.2493	3
594.2554	3

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268301; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
78.0105	20
92.0262	41
115.9665	1
118.0057	1
118.0419	1
120.0575	26
127.9664	4
128.0265	2
139.9664	1
141.9822	1
146.0366	26
153.982	150
164.9863	1
182.0133	290
184.0293	1
185.0245	1
199.04	2
200.024	23
217.9901	10
225.0561	1
233.0008	999

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268302; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
233.0006	1
261.0322	999

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268303; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
62.9997	1
78.0106	19
92.0261	31
120.0574	10
127.9667	1
146.0366	3
153.9819	30
182.0132	61
200.0237	21
217.9894	1
233.0007	134
261.0321	999

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268304; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
56.0495	14
62.9996	32
67.0542	3
78.0106	342
80.026	11
82.065	6
84.0806	4
92.0262	999
115.9661	7
116.9504	16
118.0052	10
118.0422	27
120.0575	245
124.0166	4
125.9506	30
126.9715	6
127.9663	35
128.0265	14
141.9821	35
146.0366	84
153.9819	991
155.9969	4
164.0479	3
164.9867	6
182.0133	524
199.0407	6
200.0238	88
217.9908	5
233.0009	644
261.0322	834

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268305; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
56.0495	15
62.9996	39
67.0541	3
72.0445	6
78.0106	169
80.0262	5
82.0651	10
84.0807	10
92.0262	999
99.995	3
106.0054	11
115.9663	10
116.9504	33
118.0052	7
118.0418	17
120.0208	9
120.0575	164
123.9713	4
124.0156	7
125.9506	31
126.971	5
127.9664	25
128.0259	20
136.016	17
141.982	40
146.0366	43
153.9819	756
155.9973	7
164.0477	3
171.9924	3
182.0132	70
233.001	45
261.0319	19

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268306; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
56.0495	12
62.9996	50
67.0541	4
72.0444	7
78.0106	108
79.9898	5
80.026	4
82.0652	8
84.0807	7
92.0262	999
99.9953	3
106.0051	15
109.0048	4
115.9659	5
116.9504	46
118.0055	11
118.0417	13
120.0205	13
120.0575	100
124.0159	9
125.9506	27
126.9711	4
127.9664	23
128.0259	22
136.0158	25
141.9821	39
146.0366	14
153.9819	397
171.9925	3

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268307; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
56.0495	10
62.9996	83
72.0444	5
78.0105	102
80.0265	7
82.0653	9
84.0807	5
92.0262	999
97.9558	6
98.0005	8
98.9844	10
106.0053	26
109.0046	9
115.9658	7
116.9503	36
118.0055	11
118.0426	8
120.0203	9
120.0575	54
123.9713	10
124.0155	12
125.9506	19
127.9664	18
128.0262	17
136.0159	21
141.9818	24
153.9819	158

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268308; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
233.001	1
261.0321	999

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268309; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
78.0105	19
92.0262	28
120.0576	9
127.9664	1
146.0365	2
153.982	33
182.0134	64
200.024	19
233.0009	135
261.0322	999

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268310; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
56.0495	11
62.9996	24
72.0442	5
78.0105	332
80.0261	8
82.0653	3
92.0262	999
115.9665	8
116.9504	14
118.0419	21
120.0575	235
124.016	6
125.9506	26
126.9709	5
127.9663	28
128.0259	13
136.0159	5
140.9869	3
141.982	35
146.0365	78
153.9819	966
164.048	4
182.0133	508
185.0239	5
200.0238	85
217.9899	5
233.0008	601
261.0321	784

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268311; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 31
56.0495	10
62.9996	32
67.0544	2
72.0444	5
78.0106	163
80.0263	6
82.0651	8
84.0808	5
92.0262	999
106.0053	9
115.9664	7
116.9503	27
118.0055	5
118.0419	16
120.0575	172
123.9713	5
124.0157	7
125.9507	27
126.9708	5
127.9664	25
128.0259	18
136.0157	15
141.982	39
143.9613	2
146.0366	36
153.9819	767
182.0133	70
185.0243	2
200.0239	5
233.0008	46
261.0321	19

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268312; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 34
56.0495	10
62.9996	49
63.9949	2
67.0543	4
72.0445	4
78.0105	107
79.9898	3
80.0262	7
82.0652	8
84.0807	5
92.0262	999
98.0004	3
99.9943	2
106.0053	16
109.0051	2
115.9663	6
116.9503	45
118.0052	9
118.0419	14
120.021	11
120.0575	88
123.9714	8
124.0158	7
125.9506	27
126.9712	5
127.9663	20
128.026	19
136.0158	21
141.9819	31
143.9611	4
153.9819	419
155.9973	2
171.9924	3
182.0129	5

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268313; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
56.0494	7
62.9996	85
63.9949	3
72.0443	5
78.0105	102
79.9897	7
80.0261	5
82.0652	8
84.0805	5
92.0262	999
97.9563	2
98.0001	9
98.9841	7
99.9947	5
106.0053	20
109.0049	7
115.9663	4
116.9502	33
118.0052	11
118.0417	5
120.0209	8
120.0576	45
123.9714	14
124.016	11
125.9505	18
126.9708	4
127.9662	18
128.0259	16
136.0157	19
141.9819	24
153.9819	144

NAME: Ifosfamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 261.0321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
INCHI: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
INCHIKEY: InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C7H15Cl2N2O2P
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA268314; CAS 3778-73-2; KEGG C07047; PUBCHEM CID; INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N; CHEMSPIDER 3562;
Comment: PrecursorMz=261.0321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
78.0106	16
92.0262	37
115.9665	1
118.0418	1
120.0576	24
125.9509	1
127.9664	3
128.0261	2
139.9666	1
141.9821	1
146.0366	25
153.9819	146
164.9865	1
182.0133	291
184.0293	1
185.0241	2
199.04	1
200.0238	22
217.99	7
225.055	1
233.0008	999

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 35
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270101; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
180.0803	5
210.0917	11
236.0707	17
253.0972	999
254.0805	3

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 15
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270102; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
180.0807	43
182.097	5
208.0761	9
210.0914	184
236.0707	295
253.0973	999
254.0812	105
271.1079	40

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 30
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270103; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
179.073	2
180.0809	632
181.0892	3
182.0965	68
192.0809	5
208.076	117
210.0915	999
236.0708	779
253.0976	129
254.0813	342
268.0956	2

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 45
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270104; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
180.0809	999
181.0888	36
182.0965	250
192.0811	6
193.0894	1
208.0759	36
210.0914	579
236.0709	65
254.0814	27

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 60
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270105; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
165.07	7
167.0731	25
179.0733	2
180.0809	999
181.0887	36
182.0964	329
192.0808	6
193.0888	5
208.0761	6
209.0838	1
210.0914	149
253.1062	7

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 75
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270106; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
117.0572	1
152.0619	4
153.0698	2
165.0699	15
167.073	84
178.0651	1
179.0731	8
180.0808	999
181.0887	14
182.0963	169
191.0729	1
192.0813	3
193.0886	13
195.0672	1
208.0763	3
210.0917	21
236.0709	1
253.1072	7

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 90
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270107; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
117.0575	2
128.0491	2
151.0545	1
152.062	25
153.0699	7
154.0651	2
165.07	20
166.0649	1
167.073	141
169.0647	1
178.0651	8
179.0731	39
180.0808	999
181.0888	7
182.0964	59
191.0731	3
192.0809	4
193.0886	16
208.0766	1
253.105	5

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 15
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270108; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
180.0806	41
182.0966	4
208.0757	10
210.0913	183
236.0706	298
253.0971	999
254.0811	101
271.1077	39

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 30
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270109; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
180.0808	657
181.0884	4
182.0964	68
192.081	6
208.0758	105
210.0914	999
236.0707	824
253.0972	120
254.0811	363

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 45
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270110; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
165.0701	1
167.0724	1
180.0808	999
181.0886	35
182.0964	244
192.0808	6
193.0884	1
208.0757	37
210.0914	565
236.0706	56
253.0977	1
254.0813	23

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 60
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270111; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
165.0698	7
167.073	24
179.0721	2
180.0808	999
181.0886	37
182.0964	321
192.0809	6
193.0888	5
208.0756	7
209.0829	1
210.0914	142
236.071	1
253.1076	1

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 75
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270112; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
117.0572	1
152.062	3
153.0699	1
165.0699	14
167.0729	83
179.073	6
180.0808	999
181.0885	14
182.0964	172
191.073	1
192.0807	3
193.0885	12
195.0677	1
208.0758	2
210.0915	19

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 90
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270113; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
117.0573	1
128.0496	1
151.0543	1
152.062	24
153.0699	8
154.0651	3
165.0699	18
167.0729	139
169.0648	1
178.0652	7
179.0729	37
180.0808	999
181.0885	7
182.0964	57
191.0729	3
192.0807	4
193.0885	16
195.068	1
208.0759	2
210.0915	2

NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
INCHIKEY: InChIKey=PRGQOPPDPVELEG-KBPBESRZSA-N
COLLISIONENERGY: 35
FORMULA: C15H14N2O3
RETENTIONTIME: 6.1
IONMODE: Positive
Links: MassBank EA270114; CAS 58955-93-4; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N; CHEMSPIDER 102714;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
180.0802	4
210.0915	9
236.0707	15
253.0973	999
254.0817	2

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270501; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
153.1024	999
233.0688	42
261.1	259

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270502; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
153.1031	13
261.0992	6
289.1311	999

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270503; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
84.0443	1
135.0917	3
153.1023	999
233.0688	79
261.1001	123
289.1311	955

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270504; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
66.034	2
84.0445	5
93.0448	10
98.9844	1
109.005	7
135.0918	25
153.1022	999
215.0576	2
233.0686	68
261.1001	12
289.131	29

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270505; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
52.0184	1
66.0339	12
70.0652	6
80.9736	2
84.0444	93
90.9944	1
93.0448	24
98.9841	10
109.005	20
135.0917	37
153.1023	999
215.0588	1
233.0684	18

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270506; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
52.0182	5
66.0339	39
70.0652	44
80.9737	15
84.0444	500
90.9944	6
93.0448	43
98.9842	41
108.0804	1
109.005	40
112.0758	2
135.0918	23
137.0703	1
138.0791	6
153.1022	999
233.068	3

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270507; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
52.0181	4
64.9787	3
66.0339	77
70.0652	115
80.9737	30
84.0444	999
90.9943	15
93.0447	39
98.9842	104
109.005	64
112.0757	3
135.0915	6
137.0714	10
138.0787	15
153.1021	536

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270508; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
153.102	10
261.1	6
289.131	999

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270509; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
84.0445	1
93.0443	1
135.0918	2
153.1024	999
215.0571	1
233.0687	78
261.0999	123
289.1311	940

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270510; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
66.0339	1
84.0444	5
93.0448	9
98.9841	2
109.005	6
135.0918	24
153.1024	999
215.0578	1
233.0688	73
261.1001	11
289.1318	27

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270511; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
52.0182	2
66.0338	13
70.0651	5
80.9735	3
84.0444	92
93.0447	23
98.9842	9
109.0049	17
135.0917	34
138.0794	1
153.1023	999
215.0574	1
233.0686	16

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270512; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
52.0182	7
66.0338	41
70.0651	42
80.9736	13
84.0444	509
90.9942	4
93.0447	37
98.9841	40
108.0808	2
109.005	39
135.0917	25
136.0755	1
138.079	3
153.1022	999
215.0577	1
233.0687	3

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270513; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
52.0181	7
64.9786	5
66.0338	78
70.0651	104
80.9735	27
84.0444	999
90.9943	10
93.0447	38
98.9841	103
109.0048	57
135.0916	7
137.0707	11
138.0787	12
153.1022	512
289.13	2

NAME: Diazoxon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1312
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
INCHI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H21N2O4P
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA270514; CAS 962-58-3; PUBCHEM CID; INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N; CHEMSPIDER 13157;
Comment: PrecursorMz=289.1312, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
153.1023	999
233.0686	43
261.0998	289

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270601; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
70.0652	8
84.0444	274
138.0794	4
153.1023	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270602; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
84.0446	2
138.0789	1
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270603; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
84.0446	8
137.0715	2
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270604; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
70.0652	7
84.0444	97
137.0712	2
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270605; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
70.0651	68
84.0444	467
138.0781	4
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270606; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
70.0651	207
84.0444	999
137.071	9
138.0789	16
153.102	654

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270607; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
56.0495	6
67.0179	7
70.0651	224
84.0444	999
137.071	21
138.0789	12
153.102	214

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270608; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
84.044	1
137.0704	1
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270609; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
84.0444	6
137.0708	1
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270610; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
70.0651	9
84.0444	104
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270611; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
70.0651	68
84.0444	477
108.0806	1
112.0756	2
138.0786	5
153.1022	999

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270612; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
67.0177	2
70.0651	205
84.0444	999
112.0756	3
136.0755	3
137.0711	8
138.0787	16
153.1022	676

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270613; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
56.0495	6
67.0178	5
70.0651	253
84.0444	999
108.0808	2
137.0709	26
138.0786	17
153.1021	219

NAME: Pyrimidinol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 153.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
INCHI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
INCHIKEY: InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H12N2O1
RETENTIONTIME: 3.4
IONMODE: Positive
Links: MassBank EA270614; CAS 2814-20-2; CHEBI 38629; PUBCHEM CID; INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N; CHEMSPIDER 16799;
Comment: PrecursorMz=153.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
70.0651	3
84.0444	144
136.0756	1
137.0706	1
138.0788	1
153.1022	999

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270801; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
92.0491	2
163.0869	8
191.0816	340
222.1239	999
236.1393	110

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270802; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
72.0444	271
92.0494	30
120.0439	2
149.0711	24
163.0867	40
191.0816	784
204.1139	7
222.1239	999
236.1396	39
264.1344	442

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270803; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
56.0495	7
65.0387	5
72.0444	668
92.0495	61
106.0654	3
134.0604	4
149.071	61
163.0867	128
165.1025	4
177.0661	4
191.0816	999
194.1291	10
204.1137	15
222.1238	432

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270804; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
56.0495	26
65.0385	6
72.0445	999
92.0496	105
106.0653	13
119.0364	6
121.0765	13
134.0603	17
148.0632	8
149.0711	334
163.0868	152
191.0817	548
204.1133	6
222.1245	24

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270805; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
56.013	4
56.0494	37
65.0385	19
72.0444	999
85.0758	3
92.0495	96
93.0332	6
106.0651	22
119.0366	14
120.0443	7
121.076	25
134.0474	21
134.0597	12
148.063	29
149.071	377
163.0866	100
191.0815	93

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270806; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
56.0131	5
56.0495	28
65.0386	52
72.0445	999
92.0496	92
93.0335	17
106.0651	20
107.0729	4
108.0448	4
111.0442	6
119.0366	21
120.0447	10
121.0761	21
134.0476	63
148.0633	38
149.0711	221
163.0866	33
191.0815	7

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270807; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
56.013	6
56.0495	24
65.0386	87
72.0444	999
80.0492	5
91.0421	5
92.0495	87
93.0332	11
106.0653	10
107.0728	7
111.0443	6
119.0365	30
120.0442	8
121.0761	10
134.0474	72
147.0554	8
148.0634	24
149.071	82
163.0861	8

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270808; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 13
56.0493	3
72.0444	278
92.0495	26
129.0664	2
149.0709	25
163.0866	43
177.0664	4
191.0817	759
194.1287	3
204.1135	4
222.1239	999
236.1394	31
264.1343	425

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270809; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
56.0495	3
65.0385	6
72.0444	688
92.0495	57
120.0449	3
121.0765	4
129.0657	5
149.0709	61
163.0866	118
165.103	4
191.0816	999
194.1288	11
204.1128	11
222.1237	418

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270810; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
56.0495	26
65.0385	7
72.0444	999
85.0757	4
92.0495	86
106.0652	9
119.0363	5
121.0762	10
134.0602	12
148.0629	10
149.071	309
163.0866	149
177.0664	4
191.0816	532
204.1128	5
222.1233	14

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270811; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
56.0495	34
65.0386	23
72.0444	999
92.0495	96
93.0334	9
106.0653	18
119.0367	14
120.0446	6
121.0759	17
134.0474	20
134.0597	13
148.0631	29
149.071	351
163.0866	76
191.0815	73

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270812; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
56.0495	36
65.0386	45
72.0444	999
80.0496	4
92.0494	88
93.0334	12
106.0651	12
108.0441	6
119.0366	21
120.044	11
121.0759	20
134.0474	45
134.0603	6
148.0632	38
149.0709	198
163.0866	34

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270813; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
56.0495	21
65.0386	81
72.0445	999
80.0494	4
91.0418	7
92.0495	72
93.0335	14
106.0652	16
111.0441	5
119.0365	34
120.0444	9
121.076	8
134.0475	76
147.0548	6
148.0632	18
149.0709	68
163.0863	7

NAME: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1343
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
INCHI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
INCHIKEY: InChIKey=IRTZMJWVZQYURE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17N3O3
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA270814; CAS 519-65-3; PUBCHEM CID; INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N; CHEMSPIDER 61521;
Comment: PrecursorMz=264.1343, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
72.0444	13
92.0495	1
163.0864	3
191.0815	308
222.1238	999
236.1392	99

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270901; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
84.0556	33
99.0551	3
128.0262	49
151.0185	1
173.0823	3
174.09	139
175.0978	699
194.0479	4
208.0503	3
209.059	999
210.0667	846
212.0584	657
226.0617	48

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270902; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
84.0556	17
128.0259	3
173.0819	1
174.09	22
175.0977	136
194.048	1
209.0588	167
210.0667	143
212.0584	111
226.0612	3
256.0596	999

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270903; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 27
56.0494	8
71.0603	1
72.0682	2
84.0556	151
97.0634	5
98.0713	6
99.0553	17
126.0104	15
127.0182	1
128.0261	84
151.0182	14
159.0788	1
167.0246	5
168.0331	2
173.0823	12
174.09	130
175.0977	973
181.041	1
193.0402	5
194.0482	5
196.0644	1
209.0588	999
210.0666	215
212.0583	306
226.0622	1
238.0494	1
256.0589	170

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270904; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 35
56.0494	8
71.0605	3
72.068	3
84.0556	122
97.0633	10
98.0713	9
99.0551	24
126.0105	44
128.0261	126
133.0765	4
141.0211	5
146.0587	5
146.0714	10
147.0666	7
148.0866	3
151.0183	17
158.0715	1
159.0667	1
159.0796	1
160.0873	1
167.0241	9
167.0377	8
168.0319	2
168.0451	2
173.0821	21
174.09	117
175.0977	999
176.0823	4
180.0317	4
181.0277	7
193.0397	10
194.0478	7
209.0587	817
210.0667	52
212.0584	65

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270905; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 62
56.0494	7
71.0603	4
72.0683	1
84.0556	109
90.0337	1
92.0492	2
93.0574	1
97.0634	8
98.0712	10
99.0552	22
99.0664	1
105.045	1
106.0651	3
107.0604	4
110.0604	1
113.0031	1
114.0105	5
119.0604	3
120.0551	1
126.0105	76
127.0184	5
128.0261	103
131.0603	3
132.0559	2
132.0684	1
133.0634	8
133.076	19
134.071	7
139.0056	4
141.0214	19
144.0206	1
144.9923	1
146.0586	14
146.0712	46
147.0665	40
147.0796	2
148.0868	14
151.0182	10
152.0135	2
153.0214	3
155.0376	2
158.0712	17
159.0661	5
159.0789	14
160.0866	1
166.0292	2
167.0238	4
167.037	22
168.0317	2
173.0822	57
174.0899	119
175.0977	999
176.0821	4
180.0326	5
181.0275	23
191.0925	3
192.0325	1
193.04	8
194.0478	15
209.0587	781
210.0671	10
212.0584	10

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270906; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 79
56.0494	11
65.0387	2
69.0449	4
71.0604	7
80.0497	5
84.0556	136
90.0339	11
92.0495	8
93.0572	8
97.0635	4
98.0712	12
98.9995	7
99.0552	18
104.0492	3
105.0447	19
106.0651	29
107.0602	28
108.0681	4
110.0602	5
113.0026	5
114.0106	15
117.0453	2
118.0524	3
119.0479	9
119.0604	25
120.0559	15
120.0681	4
121.0757	3
122.0711	7
123.0551	4
126.0105	125
127.0185	20
128.0261	95
131.0603	21
132.0555	16
132.0682	5
133.0634	48
133.0761	62
134.0712	41
135.0554	4
135.0793	8
138.0103	5
139.0056	11
139.0187	4
140.0139	5
140.026	8
141.0214	51
144.0207	7
144.9921	9
145.051	4
146.0583	24
146.0712	132
147.0665	153
148.074	3
148.0869	69
151.0182	6
153.0214	7
154.0164	4
155.0376	5
157.0635	6
158.0712	69
159.066	15
159.0791	96
160.0747	3
160.0876	5
166.0168	14
167.0371	44
173.0822	183
174.09	158
175.0977	983
180.0325	11
181.0276	56
182.0478	2
191.0927	20
194.0478	28
207.0426	5
208.051	25
209.0588	999
212.0585	4

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270907; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 109
56.0494	16
63.0227	6
65.0386	16
69.0447	14
71.0604	11
72.9839	4
78.0338	9
79.0543	6
80.0372	3
80.0494	32
84.0556	202
90.0339	39
91.0416	13
92.0367	8
92.0494	39
93.0448	11
93.0572	18
95.0604	7
96.0443	22
96.0553	4
97.0631	3
98.0712	16
98.9996	34
99.0553	22
104.0494	22
105.0447	125
106.0525	11
106.0651	104
107.0603	90
108.0682	25
109.0633	14
110.0601	7
111.9948	6
113.0024	10
114.0104	34
117.0446	17
117.0569	6
118.0398	7
118.0525	42
119.0478	31
119.0603	93
120.0556	95
120.0686	8
121.0401	6
121.0635	6
121.0761	11
122.0713	24
123.0553	26
126.0104	168
127.0183	50
128.0261	83
130.0056	6
130.0395	7
131.0477	14
131.0603	93
132.0556	61
132.0683	29
133.0634	142
133.076	102
134.0713	88
135.0552	19
135.0791	39
138.0104	11
139.0056	36
139.0185	4
140.0137	6
140.0263	19
141.0214	137
142.0292	4
144.0209	20
144.9924	27
145.0508	24
146.0586	34
146.0712	225
147.0664	327
147.0796	18
148.074	18
148.0869	137
150.0664	9
151.0059	7
151.0186	8
152.0129	8
153.0207	15
154.0164	12
155.037	7
157.0634	36
158.0712	159
159.0791	287
160.0746	9
160.0877	12
163.0613	11
165.0213	11
166.0167	76
167.037	58
168.033	4
172.0741	5
173.0821	514
174.0899	225
175.0977	684
180.0198	49
181.0275	97
182.0471	4
191.0924	52
192.0316	5
193.0275	7
194.048	45
207.0431	29
208.0507	96
209.0587	999

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270908; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
84.0556	15
128.0261	4
174.0899	19
175.0977	138
194.0471	1
209.0587	166
210.0665	134
212.0584	106
226.0615	3
256.0594	999

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270909; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 31
56.0494	7
71.0603	1
84.0556	147
97.0634	5
98.0713	4
99.0553	14
126.0105	14
127.0182	1
128.0261	85
129.0534	1
151.0183	13
167.0245	3
167.0368	2
168.0324	1
173.0824	10
174.09	126
175.0978	964
176.0824	1
180.0454	1
181.0401	2
193.0401	5
194.0478	4
195.032	4
195.0433	2
196.0635	1
209.0588	999
210.0665	221
212.0584	292
226.0614	3
238.0492	2
256.0594	183

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270910; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 44
56.0494	6
71.0603	3
72.0681	2
84.0556	124
97.0635	11
98.0712	9
99.0553	22
114.0104	2
126.0105	39
127.0184	2
128.0261	117
133.076	3
139.006	1
141.0214	5
146.0587	5
146.0712	9
147.0664	6
148.0869	2
151.0183	13
152.0134	1
153.0212	1
158.0713	2
159.0664	1
166.0298	1
167.0245	6
167.0371	8
168.0321	2
168.0447	2
169.0527	1
173.0821	20
174.0899	122
175.0978	999
176.0823	4
180.0321	4
181.0275	7
181.04	5
193.04	10
194.0479	8
195.0319	4
195.0432	4
209.0588	801
210.0665	49
212.0583	60
256.0589	2

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270911; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 74
56.0495	7
71.0603	4
72.0683	1
84.0556	102
90.0338	1
92.0494	1
93.0575	1
97.0634	6
98.0712	10
99.0553	17
99.0664	1
105.0445	1
106.065	2
107.0603	3
110.0596	1
113.0028	1
114.0105	5
119.0478	1
119.0601	3
120.0556	1
122.071	1
126.0105	76
127.0183	6
128.0261	97
131.0603	2
132.0557	2
132.0683	1
133.0633	6
133.076	16
134.0712	5
139.0058	3
140.0135	1
140.0263	1
141.0213	20
144.0211	2
144.9925	3
146.0587	13
146.0712	48
147.0665	36
147.0788	2
148.0869	14
151.0183	10
152.0137	2
153.0213	4
154.0167	1
155.0368	1
158.0711	16
159.0666	3
159.079	13
160.087	2
166.0165	1
166.029	1
167.0005	1
167.0245	5
167.037	21
168.032	2
168.0443	1
169.052	1
173.0821	49
174.09	123
175.0977	999
176.0821	2
180.0324	5
181.0275	23
181.0397	2
191.0932	2
192.0322	1
193.0399	7
194.0479	13
195.0321	1
195.0433	3
209.0588	765
210.0665	9
212.0583	9

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270912; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 104
56.0494	12
65.0386	2
69.0446	3
71.0603	6
72.068	1
78.0338	2
79.054	1
80.0494	4
84.0556	136
90.0337	9
91.0415	1
92.0494	10
93.0573	7
96.0443	2
97.0635	5
98.0712	10
98.9996	6
99.0552	19
102.0427	1
104.0493	3
105.0447	18
106.0525	2
106.0651	25
107.0603	24
108.068	6
109.0638	1
110.0597	3
113.0027	4
114.0104	12
117.0447	1
117.0576	2
118.0525	4
119.0477	8
119.0603	25
120.0555	15
120.0681	2
121.0633	2
122.0714	5
123.0552	4
126.0104	123
127.0183	18
128.0261	97
128.9977	1
131.0476	3
131.0603	18
132.0555	17
132.068	7
133.0634	48
133.076	55
134.0712	40
134.0836	3
135.0553	1
135.079	8
138.0101	2
139.0057	10
139.0184	1
140.0136	3
140.026	4
141.0213	53
142.0055	2
142.0294	2
144.021	6
144.9924	9
145.0507	3
146.0587	27
146.0712	119
147.0664	147
147.0788	8
148.0743	4
148.0868	62
150.0659	2
151.0061	2
151.0184	7
152.0133	5
153.0214	7
154.0165	4
155.0367	5
157.0635	6
158.0711	72
159.0667	12
159.079	96
160.0745	2
160.0868	5
165.0211	4
166.0165	13
167.0003	2
167.037	41
168.0322	2
173.0821	187
174.0899	160
175.0977	997
176.0819	2
180.0198	4
180.032	12
181.0274	58
182.0479	3
191.0926	22
192.0318	3
193.04	5
194.0479	26
195.0435	3
207.0432	5
208.051	21
209.0588	999

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270913; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 115
56.0494	13
63.0229	4
65.0385	13
69.0447	15
71.0603	12
72.984	5
78.0337	10
79.0541	8
80.0369	4
80.0494	31
84.0556	184
85.0392	2
90.0337	36
91.0415	11
92.0369	7
92.0494	31
93.0446	7
93.0572	21
95.0603	6
96.0443	19
96.0557	8
97.0635	2
98.0713	8
98.9995	38
99.0552	17
102.0429	2
104.0494	18
105.0447	113
106.0524	14
106.0651	95
107.0603	86
108.0682	21
109.0634	12
110.0601	9
111.995	4
113.0026	9
114.0104	25
117.0446	10
117.0572	3
118.04	6
118.0524	39
119.0477	27
119.0603	86
120.0556	92
120.0681	9
121.0395	9
121.0632	5
121.0761	9
122.0712	18
123.0552	25
126.0105	169
127.0183	47
128.0262	69
128.9976	3
130.0053	3
130.0401	7
131.0477	18
131.0603	84
132.0556	57
132.0681	28
133.0634	138
133.076	94
134.0712	91
134.0836	7
135.0551	14
135.079	38
138.0104	13
139.0057	39
139.0178	3
140.0136	5
140.026	16
141.0214	125
142.0291	5
144.021	28
144.9924	25
145.0507	29
146.0587	26
146.0711	223
147.0664	328
147.0788	25
148.0741	15
148.0868	139
150.0661	4
151.0057	5
151.0183	8
152.0135	8
153.0213	16
154.0165	7
155.0372	10
157.0633	40
158.0712	142
159.067	16
159.079	275
160.0744	8
160.0867	8
163.0613	12
165.0212	8
166.0165	63
167.037	62
168.0328	4
172.0744	7
173.082	501
174.0899	237
175.0977	695
180.0196	44
180.0321	18
181.0274	96
182.0477	5
191.0926	59
193.028	3
194.0477	43
195.0435	2
207.0433	31
208.051	90
209.0587	999

NAME: Imidacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.0596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
INCHI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
INCHIKEY: InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10ClN5O2
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA270914; CAS 138261-41-3; CHEBI 5870; KEGG C11110; PUBCHEM CID; INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N; CHEMSPIDER 77934;
Comment: PrecursorMz=256.0596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
84.0556	33
99.0552	1
128.0262	45
173.082	4
174.09	142
175.0978	712
180.0448	2
194.0478	4
195.0315	1
208.0509	3
209.0589	999
210.0667	831
212.0585	640
226.0616	44

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271101; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
72.0444	68
150.1024	2
166.0976	31
167.1046	1
182.129	999
194.0928	7
195.1606	404

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271102; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
72.0441	29
182.129	36
195.16	7
239.1505	999

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271103; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
72.0444	502
166.0975	5
182.1288	734
195.1603	66
239.1499	999

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271104; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
72.0445	999
83.0238	2
85.076	19
109.076	7
137.0711	26
138.0784	2
150.1029	13
166.0972	2
167.1052	8
182.1289	938
195.1604	41
239.1511	102

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271105; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
72.0444	999
83.0239	16
85.076	77
109.076	47
137.0709	65
138.0788	22
150.1026	50
152.082	10
166.0976	2
167.1055	28
168.1128	1
182.1287	394
195.1607	16

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271106; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
56.013	4
72.0445	999
83.024	30
85.076	104
109.076	101
124.0631	9
137.0709	48
138.0787	42
150.1025	32
152.082	28
156.0531	2
167.1054	16
180.1135	2
182.1288	101

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271107; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
56.0132	6
58.0653	2
69.0574	6
71.0602	5
72.0445	999
83.024	31
85.076	99
109.0761	104
123.055	2
124.0632	11
137.071	21
138.0787	42
150.1025	7
152.0819	38
156.0525	3
167.1045	3
182.1285	12

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271108; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
72.0442	25
182.1288	32
195.1602	8
239.1504	999

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271109; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
72.0445	480
137.0711	1
150.1028	1
166.0973	5
167.1048	1
182.1289	703
194.0929	1
195.1605	61
239.1505	999

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271110; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
72.0445	999
83.024	5
85.076	19
109.0761	8
137.071	27
138.0787	2
150.1026	15
166.0978	3
167.1054	7
182.1289	907
195.1603	35
239.1494	67

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271111; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
56.0131	1
58.0651	1
72.0444	999
83.024	17
85.076	84
109.076	45
137.0709	62
138.0787	20
150.1025	41
152.0818	7
166.0971	2
167.1053	25
168.1135	2
180.1131	3
182.1289	414
195.1601	14
239.1514	3

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271112; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
56.0131	1
58.0652	2
71.0605	1
72.0445	999
83.0241	23
85.0761	105
109.0761	89
124.0631	7
137.071	45
138.0788	43
139.0867	2
150.1027	28
152.0818	24
156.0526	3
166.0974	2
167.1053	20
180.1125	3
182.129	97

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271113; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
56.013	5
58.065	2
69.0573	4
71.0604	3
72.0444	999
83.024	27
85.0761	97
109.0761	102
123.0553	2
124.0631	9
137.071	20
138.0788	39
139.0866	2
150.1027	11
152.0819	33
156.0531	5
166.0975	3
167.1053	4
180.1132	1
182.1287	13

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H18N4O2
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA271114; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
72.0444	72
137.0709	1
150.1024	1
166.0975	27
167.1054	1
182.1289	999
194.0925	6
195.1605	402

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271201; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
80.0497	3
82.0652	6
107.0604	43
118.0654	3
143.0604	8
159.0919	7
183.0916	30
185.0947	4
200.1184	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271202; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
200.1182	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271203; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
200.1183	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271204; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
82.0651	4
107.0603	4
125.0707	1
143.0606	1
183.0914	6
184.0865	1
200.1183	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271205; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
65.0387	1
66.0339	2
80.0494	9
82.0651	41
83.0602	2
93.0576	1
107.0603	63
118.0651	6
119.0605	5
125.0709	24
142.065	5
143.0604	14
156.081	3
158.0958	1
159.0915	9
166.0644	2
168.0683	5
173.1069	1
182.0841	8
183.0916	77
184.0868	1
185.094	3
200.1182	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271206; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 41
53.0383	4
58.065	4
65.0385	5
66.0338	20
67.0291	10
67.0416	10
77.0386	12
80.0494	62
82.0651	209
83.0604	18
92.0495	21
93.0573	17
107.0603	267
115.0544	8
117.0571	3
118.0527	5
118.0651	27
119.0604	43
125.0709	84
129.0703	6
131.0598	5
132.0803	3
140.0496	3
142.0651	40
143.0605	66
143.0726	10
156.068	3
156.0809	18
158.0966	6
159.0915	38
166.0655	12
167.0731	13
168.0681	99
173.1078	7
181.0758	12
182.0838	110
183.0916	293
184.0865	5
185.0947	12
198.1032	6
200.1182	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271207; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 51
53.0385	32
58.0652	13
65.0385	84
66.0337	125
67.0291	121
67.0417	81
77.0386	177
80.0494	425
82.0651	937
83.0603	102
91.0539	39
92.0494	177
93.0573	129
94.0654	11
95.0492	24
98.0598	17
105.0445	61
107.0603	894
115.0541	87
116.0494	25
117.0574	37
118.0525	44
118.0651	109
119.0603	242
125.0709	243
129.0698	39
131.0602	59
139.0545	21
140.049	33
141.0571	49
142.0651	203
143.0603	295
146.0602	12
154.0651	13
155.0601	17
156.0682	52
156.0808	95
157.0765	11
158.0832	25
159.0916	105
166.0652	69
167.073	83
168.0682	705
173.1081	33
181.0759	196
182.0838	802
183.0916	821
184.0874	18
185.0945	50
198.1024	48
200.1177	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271208; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
200.1182	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271209; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
200.1181	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271210; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
82.065	2
107.0603	5
125.0708	1
159.0917	1
183.0916	5
184.0862	1
200.1182	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271211; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
66.0338	2
80.0494	7
82.0651	40
83.0604	3
92.0493	1
93.0571	2
94.0651	2
107.0604	68
118.0649	5
119.0603	5
125.0709	21
142.0652	6
143.0604	14
143.0729	1
156.0808	2
159.0917	8
166.0654	1
167.0736	1
168.0682	8
173.107	1
182.0838	9
183.0917	73
184.0871	1
185.0947	2
198.1017	1
199.1101	1
200.1182	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271212; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 47
53.0386	4
58.065	3
65.0386	7
66.0338	19
67.0291	10
67.0416	9
77.0385	9
80.0495	62
82.0652	227
83.0604	20
91.0542	2
92.0495	20
93.0573	19
94.0653	5
95.0602	2
105.0448	3
107.0604	275
115.0542	9
117.0576	3
118.0528	6
118.0651	29
119.0604	43
123.0794	3
125.0709	88
129.0698	4
131.0604	6
142.0651	34
143.0603	72
143.0729	11
155.0607	1
156.068	3
156.0809	15
158.0835	3
158.0966	7
159.0917	39
166.0652	14
167.073	13
168.0682	94
173.1074	7
181.0762	10
182.0839	104
183.0917	286
184.0866	2
185.0949	11
198.1027	8
199.1104	2
200.1183	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271213; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 57
53.0385	28
58.065	12
65.0385	67
66.0338	101
67.029	101
67.0416	59
77.0385	145
80.0495	340
82.0651	835
83.0603	99
91.0542	32
92.0494	153
93.0572	118
94.0651	13
95.049	20
95.0603	8
98.06	8
105.0447	42
107.0603	824
115.0542	76
116.0495	25
117.0572	24
118.0525	39
118.0651	95
119.0603	216
123.079	10
125.0709	198
129.0698	39
131.0603	56
132.0807	8
139.0543	11
140.0495	28
141.0572	34
142.065	163
143.0603	229
143.0729	38
146.0602	5
154.0651	12
155.0602	13
156.0681	43
156.0807	73
157.0761	15
158.0838	17
158.0962	16
159.0916	78
166.0651	66
167.0728	73
168.0682	708
173.1072	22
181.076	164
182.0838	654
183.0916	720
184.0866	22
185.0946	40
198.1025	43
199.1108	11
200.1182	999

NAME: Pyrimethanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 200.1182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
INCHI: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
INCHIKEY: InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank EA271214; CAS 53112-28-0; KEGG C11180; PUBCHEM CID; INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N; CHEMSPIDER 82753;
Comment: PrecursorMz=200.1182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
80.0495	2
82.0651	6
107.0603	34
118.0651	4
125.0709	3
142.0651	2
143.0603	8
143.073	1
159.0916	5
168.0681	1
173.1073	2
182.0836	1
183.0916	22
184.0868	1
185.0947	3
198.1023	1
200.1182	999

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 35
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273401; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
346.1187	13
372.098	999
390.1085	1

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 15
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273402; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
344.1024	1
346.1189	18
372.0983	999
373.0698	1
390.1089	113

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 30
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273403; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 25
134.0599	3
143.0604	3
145.0282	1
162.0549	1
171.0559	1
172.0395	10
177.0552	2
201.0659	6
203.0815	1
210.0667	5
216.0652	4
287.0817	5
289.097	2
303.0754	6
312.0781	1
314.0917	5
315.0975	3
316.108	33
317.0923	4
328.106	1
329.0796	26
340.07	2
344.103	339
346.1186	20
372.0984	999

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 45
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273404; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 75
106.065	2
107.049	4
120.0443	5
129.0447	12
130.0397	4
131.0491	3
132.0447	1
133.0521	3
134.0601	60
141.0447	6
143.036	2
143.0605	39
145.0286	23
146.0604	1
156.0444	11
157.0282	2
158.0345	1
160.0386	5
160.0753	1
160.0876	2
161.071	3
162.0551	10
169.0398	25
171.0316	2
171.0554	18
172.0394	35
173.0466	2
176.0711	2
177.0549	16
182.0483	2
182.071	10
183.0554	50
184.0398	2
185.0239	3
186.0555	9
187.0504	19
198.0792	2
199.0503	5
200.0348	7
201.0422	36
201.066	39
202.0503	6
203.0825	1
210.0427	14
210.0665	31
211.0503	8
212.0338	3
216.0658	97
231.0895	2
242.0323	17
258.0786	2
262.086	4
273.0658	9
273.0899	18
284.0787	1
285.0876	2
286.0979	2
287.0822	23
288.0646	7
288.1121	9
289.0971	11
300.0772	15
301.084	97
303.0765	12
312.0762	12
313.0613	3
314.092	13
315.0988	19
316.1083	57
317.093	9
328.0721	44
329.0796	999
340.0721	6
344.1031	680
372.0978	101

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 60
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273405; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 120
65.0385	3
68.9971	4
79.0542	5
89.0387	23
91.0546	10
102.0466	3
103.054	12
104.0496	14
105.0335	8
106.0653	11
107.0493	23
114.034	18
116.0495	18
117.0571	5
118.0415	15
119.0365	11
120.0446	63
121.0648	15
127.0419	8
128.0495	6
129.0335	25
129.0448	115
130.029	12
130.0401	65
130.0527	10
131.0494	12
131.061	7
132.0447	18
133.0281	18
133.0523	111
134.0601	201
140.0497	4
141.0448	70
143.0368	26
143.0605	101
144.0445	23
145.0285	49
145.0523	74
146.0237	14
146.0607	13
147.0429	5
148.0521	7
155.0606	34
156.0445	319
157.0283	28
157.0518	5
158.0354	6
159.0308	6
159.0554	25
160.0396	16
161.0709	13
162.0317	8
162.0556	7
168.0444	6
169.0398	98
170.0481	24
170.0604	7
171.0317	12
171.0555	80
172.0394	400
173.0474	38
177.0545	37
182.0476	44
182.0716	31
183.0553	676
184.0397	12
185.0262	8
186.0554	25
187.0506	30
196.0514	6
197.0341	14
197.0705	10
199.0503	164
200.0343	259
201.0421	218
201.0657	34
207.0552	10
210.0424	82
210.0666	29
211.0503	48
212.0345	6
216.0656	69
218.0841	6
227.045	13
229.0749	5
231.091	11
232.075	8
233.0698	10
235.0636	5
242.0324	133
244.0876	17
245.0712	26
245.097	15
246.0786	28
247.0872	8
257.0703	11
258.0793	14
259.0862	13
261.0784	12
262.0868	9
272.0822	176
273.0666	136
273.0892	116
274.0735	42
275.0816	41
284.0819	12
285.0876	6
287.0814	26
288.1126	8
289.0967	6
300.077	193
301.0845	354
303.0773	4
312.0767	10
314.0927	10
315.0985	10
316.1052	7
328.0718	511
329.0795	999
344.1033	81

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 75
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273406; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 118
51.023	5
66.0461	3
68.9971	10
77.0384	10
78.0338	13
78.0466	6
79.0544	8
89.0385	57
91.0418	7
91.0544	17
92.0256	8
92.049	4
102.0337	8
102.0464	4
103.0416	11
103.0544	20
104.0495	51
105.0335	24
105.045	3
105.0574	5
106.0649	8
107.0491	12
108.0448	3
114.0339	53
115.0418	5
115.0545	8
116.0494	59
117.0335	19
117.0574	16
118.0415	27
119.0365	23
120.0444	81
121.0522	5
121.0648	9
127.0417	32
128.0494	38
129.0333	29
129.0447	166
130.0287	33
130.04	140
131.0361	7
131.0493	14
131.061	9
132.0444	35
133.0282	23
133.0522	140
134.036	16
134.06	150
140.0493	12
141.0446	59
142.0526	7
143.0365	26
143.0604	64
144.0444	86
145.0283	26
145.0522	81
146.0237	40
146.06	13
147.0428	4
148.0519	5
154.0284	14
155.036	13
155.0604	64
156.0444	659
157.0278	13
157.0521	14
158.036	4
159.0315	12
159.0554	20
160.0398	14
162.0316	16
168.0447	5
169.0394	37
170.0242	5
170.0473	47
170.0604	7
171.0553	121
172.0392	999
173.0473	19
177.054	12
181.0403	16
182.0474	43
183.0553	267
184.0393	17
186.0557	8
187.0501	13
197.0347	15
199.0502	179
200.0341	304
201.042	43
210.042	29
211.0505	38
217.077	8
218.0833	18
220.0764	5
227.0451	8
229.0754	13
232.0752	11
233.0716	15
242.0325	43
244.0876	24
245.0711	49
245.097	9
246.0792	16
247.0865	6
256.0871	5
257.0702	10
258.0791	8
259.0878	11
272.0819	137
273.0663	74
274.0742	33
275.0814	27
284.0781	4
300.0769	159
301.0838	51
314.0909	3
328.0717	270

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 90
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273407; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 121
51.0228	5
53.0386	4
63.0227	2
65.0386	6
66.0467	4
68.9971	11
77.0386	19
78.0338	11
78.0464	11
79.0544	4
89.0386	96
90.0467	6
91.0416	18
91.0544	13
92.0258	10
92.0494	7
95.0492	8
102.0338	21
102.0464	11
103.0417	13
103.0542	12
104.0496	97
105.0335	29
105.0448	10
105.0568	6
106.0417	3
107.0492	7
114.0339	60
115.0417	15
115.0546	9
116.0495	121
117.0336	18
117.0572	21
118.0288	4
118.0414	23
118.0646	2
119.0366	26
119.0496	2
120.0445	53
121.0647	4
127.0417	48
128.0496	79
129.0333	17
129.0448	132
130.0287	53
130.04	159
131.0369	4
131.049	8
131.0602	5
132.0445	31
133.0284	29
133.0523	61
134.0361	17
134.0601	61
140.0495	14
141.0447	26
142.0522	9
143.0367	20
143.0604	28
144.0444	151
145.0282	14
145.0522	28
146.0237	29
146.0603	15
147.0435	2
147.0554	2
153.0445	5
154.0287	9
154.0529	8
155.0362	5
155.0605	43
156.0444	506
157.0522	10
159.0316	6
159.0554	8
160.0389	6
162.0309	7
162.0548	4
168.044	2
169.0399	10
170.023	4
170.0475	42
171.0553	91
172.0393	999
181.0398	26
182.0478	27
183.0554	45
184.0394	6
185.0262	2
186.055	3
187.0507	4
190.0656	10
197.035	5
199.0502	45
200.0343	97
204.0811	7
205.0753	8
211.0506	10
217.0762	9
218.0838	8
220.0764	5
227.0456	3
229.0759	7
231.0911	2
233.0718	10
242.0314	12
244.087	19
245.071	46
246.0781	4
247.0865	4
256.089	2
257.071	3
258.0793	3
260.0707	2
272.0821	50
273.0656	18
274.0738	5
275.081	5
300.0772	41
328.0717	28
329.0814	5

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 15
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273408; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
346.1186	16
372.0978	999
390.1085	123

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 30
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273409; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 24
134.06	4
143.0604	2
145.0282	1
171.0556	1
172.0394	10
177.0548	2
201.0659	5
210.0661	4
216.0656	4
287.0814	5
289.0971	2
303.0766	8
313.0593	1
314.0922	5
315.0761	1
315.1003	3
316.1081	36
317.0922	4
329.0794	25
340.0714	2
344.103	353
345.0871	1
346.1187	20
372.0979	999

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 45
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273410; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 116
82.0287	2
83.0128	2
89.0385	1
91.0544	2
106.0652	3
107.0491	4
118.0414	2
120.0445	5
121.0648	1
129.0449	11
130.0402	2
130.0652	1
131.049	2
132.0442	2
133.0525	2
134.0602	65
141.0449	5
143.0605	36
144.0447	1
145.0285	20
145.0525	2
146.0605	1
147.0442	1
155.0607	2
156.0445	11
157.0283	1
158.0602	2
159.0551	1
160.0394	3
160.0759	2
161.0711	2
162.0551	13
168.0447	1
169.0397	27
170.047	1
170.0604	1
171.0318	1
171.0555	17
172.0395	33
173.0476	2
174.055	2
175.0394	2
176.0709	1
177.0548	17
182.0475	1
182.0714	10
183.0554	46
184.0395	3
185.0235	3
186.0551	8
187.0503	13
196.0507	3
197.071	4
198.079	2
199.0504	7
200.0342	7
201.0422	33
201.066	39
202.0501	5
203.0817	1
207.0557	1
210.0428	14
210.0663	28
211.0503	7
212.0342	4
216.0657	88
227.0449	1
231.0919	2
233.0704	1
242.0324	18
245.0713	1
246.0798	1
247.0871	1
257.0697	1
258.0797	1
259.0875	2
260.0711	2
261.0773	2
261.1029	2
262.0867	4
271.0863	2
272.0818	11
273.0666	10
273.0898	16
274.0748	3
275.0818	5
284.0825	4
285.0899	2
286.0746	1
286.0976	1
287.0817	21
288.0659	7
288.0892	4
288.1133	8
289.0973	14
300.0768	15
300.1134	1
301.085	96
303.0765	11
312.0763	9
313.0602	1
314.0926	12
315.0774	4
315.1006	15
316.1083	50
317.0926	11
326.0919	1
328.0721	43
328.1066	4
329.0798	999
340.0726	4
344.1031	677
345.0857	2
346.1185	4
372.0971	101
390.1098	1

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 60
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273411; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 142
68.0133	3
78.0338	3
79.0545	6
82.0288	6
83.0128	4
89.0386	16
91.0543	12
102.0461	3
103.0417	4
103.0543	14
104.0495	7
105.0336	8
106.0653	11
107.0492	19
114.0338	17
116.0497	16
117.0574	7
118.0415	16
119.0367	7
119.049	4
120.0445	68
121.0525	3
121.0648	11
127.0417	13
128.0494	5
129.0337	23
129.0448	114
130.029	12
130.04	67
130.0527	9
130.065	7
131.0366	7
131.0491	12
131.0604	8
132.0446	22
133.0283	11
133.0523	90
134.0601	214
141.0448	56
142.0527	4
143.0364	22
143.0604	112
144.0445	18
145.0285	43
145.0524	74
146.0239	9
146.0603	8
147.0439	9
148.0522	4
155.0603	33
156.0444	286
157.0284	27
157.0517	7
158.0366	3
158.0606	3
159.0316	8
159.0555	17
160.0395	10
160.0753	5
160.0875	4
161.0471	6
161.071	13
162.0314	11
162.0548	4
169.0397	96
170.0231	5
170.0477	27
170.0602	7
171.0317	12
171.0554	71
172.0394	401
173.0471	40
174.0553	6
175.039	4
176.0705	3
177.0547	32
182.0475	40
182.0714	27
183.0553	669
184.0395	19
185.0241	4
186.0551	21
187.0503	33
195.0546	5
197.0345	6
197.0713	9
198.0423	7
198.0784	4
199.0502	169
200.0343	264
201.0421	213
201.0658	41
207.055	7
210.0425	72
210.0662	24
211.0503	52
216.0656	67
218.0844	6
227.0451	9
229.0759	6
231.0917	12
232.0753	7
232.0877	3
233.071	8
235.0628	4
242.0324	130
244.0871	24
245.0709	27
246.0792	27
247.0868	13
257.0714	8
258.0788	12
259.0866	11
260.0715	8
261.0783	16
261.1024	6
262.0867	7
271.0859	7
272.0819	170
273.0661	123
273.0898	116
274.074	44
275.0816	40
283.0741	4
284.0813	17
285.0893	8
286.0723	7
287.0812	29
288.0665	12
288.0892	5
288.1128	5
289.0971	6
300.0768	187
301.0848	336
312.0771	12
314.0922	12
315.1005	9
316.1074	6
328.0718	492
329.0797	999
344.1033	74
372.1091	24

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 75
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273412; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 138
65.0387	4
68.9971	6
77.0385	9
78.0338	9
78.0464	8
79.0417	3
79.0544	6
82.0288	3
89.0386	51
90.0466	4
91.0416	9
91.0541	12
92.0494	4
102.0338	5
102.0464	7
103.0415	10
103.0542	14
104.0495	39
105.0334	19
105.0574	4
106.0653	5
107.0492	10
114.0338	40
115.0415	6
115.0544	8
116.0495	53
117.0336	13
117.0574	12
118.0414	25
118.0654	3
119.0366	25
119.049	6
120.0444	64
121.0286	4
121.0648	8
127.0417	22
128.0495	40
129.0338	23
129.0447	146
130.029	27
130.04	140
131.0362	3
131.0491	8
131.0602	8
132.0444	30
133.0285	22
133.0522	144
134.0361	13
134.0601	130
140.0496	11
141.0447	54
142.0528	8
143.0366	27
143.0604	57
144.0444	72
145.0283	20
145.0522	76
146.0237	38
146.0599	8
147.0444	5
148.0522	3
154.0285	11
154.0525	8
155.0364	8
155.0604	56
156.0443	659
157.0284	10
157.052	12
158.0365	5
159.0316	11
159.0551	16
160.0393	11
162.0311	12
168.0438	4
169.0395	33
170.0233	3
170.0474	48
170.0595	5
171.0552	110
172.0393	999
173.0471	11
177.0547	11
181.0394	14
182.0473	36
182.0716	9
183.0552	254
184.0393	17
186.0425	4
186.055	13
187.0503	11
197.0346	14
198.0428	7
199.0502	158
200.0342	296
201.0421	42
201.0656	4
204.0807	3
205.0759	4
210.0423	24
210.0666	3
211.0501	38
216.0657	3
217.0761	5
218.0839	17
220.0749	4
227.0448	10
229.0766	9
231.0901	3
232.0749	7
232.0877	4
233.0705	17
242.0322	45
244.0867	25
245.0709	48
246.0786	15
247.0867	7
256.0882	5
257.0708	8
258.0793	8
259.0868	9
260.0698	2
261.0793	4
262.0867	3
272.0818	125
273.0659	60
273.0893	22
274.0732	31
275.0811	20
283.0744	5
284.0818	6
287.0811	8
288.0649	3
300.0767	162
301.0844	55
328.0716	249
329.0799	41
372.1096	14
390.11	3

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 90
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273413; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 140
51.0228	4
53.0385	4
63.023	2
65.0386	4
66.0464	4
68.0131	3
68.9972	8
77.0385	15
78.0338	11
78.0464	11
79.0417	2
79.0543	5
82.0287	2
89.0386	91
90.0465	6
91.0417	19
91.0543	12
92.0256	5
92.0495	5
95.0493	6
102.0339	21
102.0465	11
103.0417	14
103.0543	15
104.0495	94
105.0336	31
105.0448	8
105.0573	5
106.0414	3
106.0651	4
107.0492	7
108.0442	3
114.0339	61
115.0417	13
115.0543	9
116.0495	125
117.0336	14
117.0573	16
118.0289	3
118.0414	21
118.0653	2
119.0367	26
119.0493	2
120.0445	43
121.0287	2
121.0648	4
127.0417	47
128.0495	70
129.0338	17
129.0448	141
130.0289	47
130.04	151
131.0369	2
131.0491	6
131.0604	6
132.0445	29
133.0285	28
133.0523	52
134.0362	11
134.0601	60
140.0494	9
141.0448	25
142.0524	10
143.0366	19
143.0605	24
144.0445	154
145.0285	14
145.0523	23
146.0237	26
146.06	12
147.0554	2
153.0444	3
154.0289	10
154.0526	10
155.0365	7
155.0604	39
156.0444	499
157.0284	3
157.0522	11
158.0361	2
159.0314	6
159.0552	8
160.0397	4
161.0479	2
162.0313	5
162.0549	5
169.0396	8
170.0235	3
170.0476	33
171.0553	88
172.0394	999
173.0475	1
181.0398	20
182.0475	31
182.0711	2
183.0553	39
184.0392	4
186.0432	2
186.0548	3
187.0505	4
190.0652	12
195.0557	1
197.0347	8
197.0701	1
199.0503	44
200.0343	92
201.0422	4
204.0808	5
205.076	7
210.0423	6
211.0501	9
217.076	12
218.084	8
220.0757	6
227.0445	3
229.0762	7
231.0912	3
232.0756	4
232.0877	2
233.0712	9
242.0322	12
244.0869	17
245.071	43
246.0787	4
247.0869	4
256.0874	2
257.0721	4
259.0859	2
260.0719	1
261.0791	2
271.0875	3
272.0819	44
273.0662	16
273.0905	2
274.0734	6
275.0813	3
283.074	3
300.0768	35
328.0719	36
372.1085	10

NAME: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 390.1084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
INCHI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
INCHIKEY: InChIKey=IKCXDZCEWZARFL-VBKFSLOCSA-N
COLLISIONENERGY: 35
FORMULA: C21H15N3O5
RETENTIONTIME: 8.8
IONMODE: Positive
Links: MassBank EA273414; CAS 1185255-09-7; PUBCHEM CID; INCHIKEY IKCXDZCEWZARFL-VBKFSLOCSA-N; CHEMSPIDER 28184900;
Comment: PrecursorMz=390.1084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
346.1187	12
372.0982	999

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 35
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273701; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 24
94.0409	6
95.0492	15
102.0372	14
108.0807	25
110.0965	215
125.0055	40
130.0559	107
138.0915	999
139.0988	5
140.107	21
143.0162	319
144.0766	4
156.1019	382
162.9942	4
170.0633	7
176.0488	274
188.0741	941
192.0437	25
222.0823	47
231.1161	9
267.139	5
268.075	80
286.0857	64
313.1327	32

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 15
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273702; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 19
58.065	6
94.0411	17
95.0491	7
96.0556	2
110.0965	67
116.9814	2
130.0559	17
138.0913	170
139.099	6
140.1064	2
143.0161	36
156.1018	35
176.0488	24
188.0741	46
192.044	7
222.0828	6
268.0738	5
286.0854	6
331.1436	999

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 30
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273703; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 27
58.065	11
68.0494	13
82.0652	11
84.0678	4
93.0696	5
94.0414	180
95.0492	47
95.0731	4
96.0568	18
98.0842	9
108.0808	13
110.0965	530
125.0053	7
130.056	38
138.0914	999
139.0992	33
143.0161	33
146.0507	11
176.049	33
188.0739	14
192.0438	71
193.0513	4
222.0818	21
240.0929	7
268.0754	7
286.0853	5
331.145	44

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 45
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273704; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 33
55.0416	3
56.0492	4
58.0651	21
66.0465	8
67.0543	4
68.0495	36
81.0698	18
82.0652	31
84.0683	13
91.0542	5
93.07	11
94.0414	303
95.0492	74
95.073	16
96.0571	13
97.0758	14
98.0838	23
99.0554	7
102.0372	9
108.0808	45
110.0965	999
117.0242	5
123.0673	3
125.0054	8
130.0562	28
138.0914	697
139.0996	13
143.0159	23
146.0505	10
147.0584	7
176.0501	6
192.0436	31
222.0821	6

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 60
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273705; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
55.0416	7
56.0494	8
58.0651	57
65.0385	5
66.0466	7
67.0543	11
68.0495	41
81.0699	26
82.0651	67
84.0683	10
93.0699	18
94.0414	384
94.0652	19
95.0491	75
95.0729	37
96.057	9
97.076	34
98.0838	34
99.055	6
102.037	15
108.0808	78
110.0965	999
125.0055	5
130.0559	15
138.0913	144
143.0159	8
146.0508	7

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 75
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273706; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
55.0416	11
56.0495	25
58.0652	195
65.0387	7
66.0465	26
67.0543	52
68.0495	77
79.0543	27
80.0498	7
81.0334	13
81.0574	27
81.0699	60
82.0652	188
83.0608	9
88.9928	12
91.0546	14
93.0699	35
94.0414	711
94.0653	96
95.0492	81
95.0731	151
97.0761	99
98.0839	55
99.0553	18
102.0374	9
108.0809	180
110.0966	999
123.0674	9
130.0561	18
138.0916	51

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 90
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273707; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
55.0417	19
56.0494	33
58.0651	303
65.0385	26
66.0464	100
67.0416	14
67.0542	98
68.0494	77
79.0543	39
80.0496	34
81.0336	31
81.0573	86
81.0699	67
82.0651	257
83.0604	15
88.9928	16
91.0542	17
93.0696	30
94.0413	999
94.0652	293
95.0491	71
95.0729	234
96.0552	8
97.076	221
98.0839	42
99.055	15
102.0376	9
108.0807	188
110.0964	592
130.0558	18
138.0911	17

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 15
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273708; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 22
58.0651	5
68.0496	3
82.0652	3
94.0412	16
95.0491	10
108.0807	2
110.0964	68
116.9813	1
130.0558	18
138.0913	172
139.0988	4
140.1067	2
143.0161	38
156.1019	34
176.0488	25
188.0739	43
192.0438	9
222.082	4
268.075	5
286.0856	7
313.1334	1
331.1437	999

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 30
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273709; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 35
58.0652	13
67.0543	2
68.0495	13
79.0541	2
81.0334	2
81.0699	5
82.0651	12
84.0684	3
93.07	8
94.0414	174
95.0492	44
95.0729	5
96.057	18
97.0758	2
98.084	8
108.0807	14
110.0965	542
125.0056	7
130.0559	37
130.0613	16
138.0915	999
139.0992	31
143.0161	29
144.0769	2
146.0509	11
156.1024	5
176.0489	38
188.0744	12
192.0438	70
193.0518	6
222.0822	27
240.0923	9
268.0749	4
286.0856	8
331.1436	41

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 45
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273710; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 32
56.0494	6
58.0651	18
66.0465	5
67.0542	8
68.0495	33
81.0699	14
82.0652	42
84.0683	17
93.07	13
94.0414	292
95.0492	87
95.0729	14
96.0571	17
97.0761	15
98.0839	27
99.0554	5
102.0372	11
108.0808	42
110.0965	999
117.0245	6
125.0054	9
130.056	24
130.0614	19
138.0915	663
139.0991	8
143.0162	17
146.0509	9
147.0587	10
176.0489	10
192.0438	30
222.0823	6
240.0922	3

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 60
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273711; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
55.0417	5
56.0495	8
58.0651	63
66.0465	8
67.0543	13
68.0495	42
79.0543	11
81.0573	4
81.07	26
82.0652	73
84.0682	6
88.9931	5
93.07	16
94.0414	380
94.0651	20
95.0492	74
95.073	41
96.0569	8
97.0761	34
98.0839	35
99.0555	9
102.0374	13
108.0808	76
110.0965	999
117.0244	4
125.006	4
130.0558	14
130.0612	6
138.0914	173
143.0161	10
147.0588	5
192.0421	3

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 75
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273712; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
55.0416	18
56.0495	19
58.0651	186
65.0387	9
66.0465	20
67.0543	55
68.0495	77
79.0542	38
80.0496	10
81.0336	16
81.0573	29
81.0699	58
82.0652	205
83.0603	9
88.9929	9
91.0542	13
93.07	28
94.0414	720
94.0651	91
95.0492	97
95.073	140
96.0571	9
97.076	95
98.0839	51
99.0553	15
102.0375	10
108.0808	181
110.0965	999
117.0245	9
123.0679	10
125.0052	7
130.0559	27
138.0916	67

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 90
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273713; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
55.0416	13
56.0495	30
58.0651	263
65.0386	26
66.0464	68
67.0417	16
67.0542	67
68.0495	73
79.0542	47
80.0494	26
81.0335	32
81.0573	67
81.0699	49
82.0651	233
88.9929	13
91.0543	18
93.0699	23
94.0414	999
94.0651	261
95.0492	72
95.073	219
96.057	7
97.076	189
98.0838	34
99.0553	13
102.0373	13
108.0808	174
110.0965	528
123.0678	6
130.0559	14
162.9948	6

NAME: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIKEY: InChIKey=SKHXRNHSZTXSLP-UKTHLTGXNA-N
COLLISIONENERGY: 35
FORMULA: C13H22N4O4S
RETENTIONTIME: 0.8
IONMODE: Positive
Links: MassBank EA273714; CAS 73851-70-4; PUBCHEM CID; INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N; CHEMSPIDER 2298464;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 24
94.0414	5
95.0492	12
102.0372	12
108.0808	20
110.0965	226
125.0056	31
130.0559	96
138.0914	999
139.0991	5
140.1069	22
143.0162	317
144.0766	4
146.051	4
156.102	361
170.0634	7
176.0488	270
188.0742	917
192.0437	16
222.0822	46
231.1162	17
267.1395	5
268.075	78
286.0856	71
313.1329	33

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 35
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273801; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
88.0214	6
98.0837	3
102.0372	2
117.0477	2
124.0757	270
130.0553	4
131.0637	3
144.0766	25
145.0428	8
147.0217	3
170.0632	3
176.0488	178
188.0485	7
191.1178	2
224.0978	46
225.1056	23
241.1007	13
270.0909	999

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 15
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273802; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 17
88.0215	20
98.0838	47
102.037	12
124.0757	275
125.0052	9
130.0559	49
144.0768	100
145.0437	5
170.0636	18
176.0488	401
188.0487	12
191.1177	6
224.0978	76
225.1063	12
241.1011	9
270.0907	521
331.1433	999

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 30
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273803; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 35
81.0335	24
83.0607	6
88.0216	28
95.049	11
97.0761	25
98.0839	170
102.0372	81
113.0707	8
114.0788	13
117.0478	11
118.0321	11
124.0758	206
125.0057	172
130.056	279
131.0636	17
144.0769	155
145.0436	15
147.0592	14
153.0371	31
154.0557	5
164.0939	17
165.1023	64
167.0639	23
170.0634	60
176.049	999
177.1018	9
178.1108	9
181.0791	30
191.1179	89
193.0557	33
195.0713	10
224.098	217
225.106	11
241.0998	10
270.0909	132

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 45
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273804; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 37
55.0414	17
56.0493	23
81.0335	215
83.0602	37
84.068	37
88.0216	31
95.0492	27
97.076	183
98.0838	525
102.0372	968
107.0489	27
113.0709	19
114.0783	17
117.0482	30
118.032	29
124.0756	140
125.0056	999
130.0559	617
135.092	57
144.0765	46
147.0589	35
148.0759	87
153.0372	50
154.0555	14
163.0857	20
164.0945	72
165.1021	253
167.0638	79
170.0632	75
176.0488	903
177.1021	133
178.1106	50
181.0793	150
191.1177	356
192.0479	45
193.0552	92
224.0977	134

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 60
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273805; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 36
55.0416	34
56.0495	24
61.0108	11
81.0335	263
83.0604	34
84.0682	38
95.0491	32
97.076	307
98.0838	300
101.0293	19
102.0372	999
107.0492	76
110.0597	28
117.0479	32
121.0761	45
124.0756	60
125.0055	910
129.0483	35
130.0558	335
132.0436	16
133.0521	25
135.0915	94
148.0756	165
149.071	41
151.0199	17
163.0863	47
164.0945	50
165.1023	165
167.0631	25
176.0488	109
177.1022	140
178.0313	29
181.0795	59
191.1178	124
192.0484	37
223.0889	16

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 75
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273806; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
55.0416	24
56.0495	46
57.0445	17
61.0107	28
71.0607	17
81.0335	489
83.0603	36
94.0648	18
95.0492	38
97.076	431
98.0838	184
102.0372	999
107.0491	185
115.0328	18
117.0484	33
118.0653	24
120.0811	28
121.076	100
124.0763	32
125.0055	682
129.0481	46
130.0558	184
132.0441	74
133.0523	33
134.0605	16
135.0917	157
147.0675	19
148.0756	190
149.0707	44
151.0205	15
163.0861	72
164.0936	23
167.0643	19
177.1019	96
178.0315	44
191.1172	36
192.0476	23
270.0958	28

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 90
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273807; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 28
56.0495	84
61.0105	100
68.0497	48
77.0387	25
81.0334	999
83.0602	64
94.0651	46
95.0488	46
97.0106	63
97.076	702
98.0838	100
102.0371	984
104.0495	62
107.0491	365
108.0572	35
118.0652	58
121.0759	155
125.0055	447
129.0477	57
130.0559	85
132.0443	173
133.0519	137
135.0916	168
148.0755	157
149.0703	37
151.0203	34
163.087	45
177.1016	44

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 15
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273808; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 17
88.0216	26
98.0838	38
102.0374	12
124.0756	281
125.0053	6
130.0558	43
131.0637	8
144.0768	89
170.0633	13
176.0487	436
188.0484	11
191.1182	9
224.0977	71
225.1053	18
241.1004	9
270.0906	483
331.1433	999

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 30
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273809; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 34
81.0334	23
83.0606	7
88.0216	30
95.0492	15
97.076	26
98.0838	193
102.0372	91
114.079	11
117.048	12
118.032	7
124.0756	199
125.0055	158
130.0559	269
131.0637	21
144.0767	164
145.043	7
147.0223	9
147.0587	10
153.0368	30
164.0944	23
165.1021	63
167.0636	20
170.0633	58
176.0488	999
178.1099	10
181.0795	34
191.1177	94
192.0486	5
193.0555	35
195.071	7
224.0977	206
225.1058	17
241.1	9
270.0904	115

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 45
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273810; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 41
55.0417	21
56.0494	19
81.0335	174
83.0602	44
84.0682	29
88.0214	33
95.0491	61
97.076	232
98.0838	467
101.0293	21
102.0372	930
110.0602	19
115.0324	25
117.0484	15
118.0319	26
124.0757	132
125.0056	999
129.0479	34
130.0559	635
131.064	27
135.0917	49
144.0766	46
145.0431	25
147.0589	22
148.0757	86
153.0369	39
163.0863	25
164.0944	71
165.1022	214
167.0636	54
170.0634	61
176.0487	917
177.1021	87
178.1102	38
181.0792	154
191.1178	364
192.048	28
193.0554	78
223.0903	27
224.0977	122
270.0963	18

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 60
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273811; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 41
55.0417	32
56.0494	18
61.0106	15
71.0602	16
81.0335	269
83.0605	22
84.0682	46
88.0216	12
95.0492	48
97.076	308
98.0838	294
101.0297	15
102.0372	999
107.0492	97
110.0602	31
115.0323	19
121.076	53
124.0757	46
125.0056	957
129.0482	30
130.0559	312
131.0636	17
133.0523	19
135.0261	23
135.0917	93
147.0678	29
148.0758	148
149.0709	52
151.0208	16
153.0369	17
163.0865	64
164.0944	54
165.1023	156
167.0637	52
176.0489	112
177.1023	153
178.0318	31
181.0796	56
191.118	126
192.0478	33
223.0889	15

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 75
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273812; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 40
55.0416	26
56.0495	33
61.0107	48
68.0494	17
81.0335	550
83.0603	31
88.0215	21
94.0413	23
94.0654	27
95.0492	29
97.076	500
98.0839	199
101.0296	24
102.0372	999
107.0492	193
109.0763	17
110.0604	21
115.0325	22
117.0483	40
121.0761	108
124.0762	20
125.0056	746
129.0481	44
130.0559	147
132.0443	65
133.052	60
134.0599	28
135.0259	32
135.0917	177
148.0757	234
149.0715	37
151.0214	22
163.0866	84
164.0946	17
165.1023	74
177.1021	95
178.0319	32
181.0793	19
191.1178	30
270.0952	24

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 90
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273813; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 43
55.0416	36
56.0494	88
57.0448	18
61.0107	69
68.0494	24
77.0386	19
81.0335	999
83.0604	84
88.0215	20
94.0412	18
94.0651	33
95.0491	34
97.0106	53
97.076	707
98.0838	141
101.0295	23
102.0372	847
104.0494	26
107.0491	353
108.057	21
109.076	21
110.0601	24
115.0322	28
117.0481	52
118.0652	78
120.0806	27
121.076	136
125.0055	421
129.0481	40
130.0559	82
132.0444	165
133.0522	109
134.06	27
135.0916	170
148.0756	139
149.0709	29
151.0212	38
162.9926	17
163.0863	46
165.1023	21
177.1022	45
178.0318	28
192.0478	25

NAME: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 331.1435
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
INCHI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
INCHIKEY: InChIKey=DFJVUWAHTQPQCV-MDWZMJQESA-N
COLLISIONENERGY: 35
FORMULA: C13H22N4O4S
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA273814; CAS 73857-20-2; PUBCHEM CID; INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N; CHEMSPIDER 2298463;
Comment: PrecursorMz=331.1435, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
88.0216	4
117.048	3
124.0757	280
130.0558	3
131.0639	2
144.0768	27
145.043	7
147.0224	2
162.9924	1
170.0633	4
176.0488	176
188.0488	7
191.1186	1
224.0977	49
225.1055	27
241.1005	10
270.091	999

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273901; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
82.0526	11
95.0602	6
109.0397	55
115.0754	31
124.0632	11
129.0101	26
129.0906	2
137.1073	207
141.0101	41
155.0257	22
165.1023	18
166.11	148
169.0057	4
197.0729	999
225.0677	354

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273902; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
69.0695	3
141.0108	1
166.1103	2
197.0723	10
225.0682	3
293.1055	999

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273903; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
57.0698	26
69.0699	185
82.0525	33
109.0396	23
113.0153	5
115.0752	17
129.01	44
137.1072	34
141.01	71
155.0256	36
165.1022	3
166.1099	51
169.0045	3
197.0727	999
225.0675	48
293.1051	647

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273904; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
57.0699	122
67.0541	25
69.0699	717
70.0777	23
81.0446	16
82.0526	73
98.9997	17
103.0307	13
109.0397	89
113.0151	47
126.9945	103
129.0102	254
137.107	33
141.0101	366
155.0258	171
161.0961	31
166.11	22
190.0987	13
197.0727	999

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273905; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
55.0542	73
57.0698	272
67.0541	44
69.0699	999
70.0777	133
77.0384	46
81.0451	24
82.0526	58
98.9996	165
109.0395	145
113.0152	141
126.9945	513
129.0101	380
137.1076	27
139.0056	108
141.0101	599
155.0258	272

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273906; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 22
55.0542	110
57.0698	579
67.0543	52
69.0699	989
70.0777	357
77.0386	133
81.0447	65
82.0525	115
91.0542	56
94.0413	72
98.9996	974
105.0445	42
109.0396	296
110.9999	77
113.015	321
121.0396	29
126.9944	999
129.01	422
139.0057	717
141.01	676
155.0259	254
175.0752	35

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273907; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 24
55.0542	99
57.0698	342
65.0385	37
69.0699	301
70.0777	141
72.9837	44
75.023	57
77.0387	124
81.0449	68
82.0523	53
91.0541	84
93.0336	35
94.0411	71
98.9996	999
105.045	38
109.0395	117
110.9995	146
113.0152	94
121.0402	38
126.9945	347
129.0102	142
139.0057	737
141.01	161
155.0262	40

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273908; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
69.0699	3
109.0396	1
137.1071	1
141.0098	1
166.11	1
197.0726	13
225.0674	5
293.1053	999

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273909; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
57.0698	21
67.0542	3
69.0699	173
82.0525	40
109.0396	34
113.0155	6
115.0752	18
124.0633	5
129.0102	47
137.1073	37
141.0101	70
155.0258	36
161.0965	3
166.11	33
197.0728	999
225.0675	47
293.1054	685

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273910; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 21
57.0699	123
67.0542	24
69.0699	698
70.0777	25
81.0447	12
82.0525	74
98.9996	17
103.0309	8
109.0396	88
113.0152	39
124.0631	6
126.9944	101
129.0101	263
137.1073	34
139.0059	10
141.0102	366
155.0257	176
161.0961	31
166.1103	21
190.0982	13
197.0727	999

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273911; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
55.0542	49
57.0699	283
67.0542	43
69.0699	999
70.0777	121
77.0386	31
81.0447	28
82.0525	68
91.0545	12
98.9996	174
109.0396	160
113.0152	148
126.9945	519
129.0101	391
137.1072	21
139.0057	109
141.0102	554
155.0258	253
161.0956	17
197.0728	118

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273912; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
55.0542	111
57.0698	611
67.0542	66
69.0698	999
70.0777	319
77.0386	113
81.0446	64
82.0524	108
91.0541	62
93.0334	34
94.0411	53
98.9995	823
105.0447	35
109.0396	297
110.9996	61
113.0152	241
121.0395	49
126.9944	974
129.0101	419
139.0056	714
141.01	633
155.0258	218
175.0747	21

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273913; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
55.0542	71
57.0698	359
65.0385	22
67.0543	20
69.0699	248
70.0777	125
72.984	25
75.0229	69
77.0385	127
81.0447	58
82.0525	52
91.0542	76
93.0334	31
94.0413	52
98.9996	999
105.0446	34
109.0396	121
110.9995	123
113.0152	104
121.0395	27
126.9944	311
129.01	142
139.0057	716
141.0101	167
155.0257	41
175.0756	11

NAME: Climbazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 293.1051
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
INCHI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIKEY: InChIKey=OWEGWHBOCFMBLP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H17ClN2O2
RETENTIONTIME: 8.1
IONMODE: Positive
Links: MassBank EA273914; CAS 38083-17-9; PUBCHEM CID; INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N; CHEMSPIDER 34752;
Comment: PrecursorMz=293.1051, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
82.0525	12
95.0604	5
98.9997	1
109.0396	51
115.0753	29
124.0631	8
129.0101	20
129.0909	1
137.1073	206
141.0101	36
155.0258	22
165.1021	18
166.1101	149
169.005	5
190.0987	1
197.0728	999
225.0677	341

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274001; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
127.0479	3
145.026	6
164.007	3
175.0425	6
195.0489	819
201.0218	8
208.9879	18
220.0436	6
221.028	999
363.0165	1
403.0295	65
426.0288	13

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274002; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
195.049	420
208.988	31
220.0453	3
221.0282	235
403.0299	7
446.0354	999

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274003; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
83.024	2
110.0212	5
127.0478	9
145.0261	158
173.0322	2
186.0024	16
195.049	999
206.0083	11
208.9881	243
220.0445	10
221.0282	409
231.9876	27
363.0169	6
403.0303	8
446.0351	8

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274004; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
58.0287	3
69.0084	7
83.024	21
110.0212	171
120.0206	3
125.0456	4
127.0478	171
130.0402	14
138.0273	5
142.0224	4
145.026	728
148.0317	5
165.9948	6
168.0255	34
173.0469	9
175.0429	15
186.0021	36
186.9855	2
193.0532	18
195.0489	999
201.0218	6
206.0076	6
208.988	77
219.0317	5
220.0441	9
221.0282	406
231.9874	46

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274005; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 36
58.0288	4
68.9947	6
69.0083	27
75.9991	3
83.024	45
91.9941	10
110.0212	529
114.0278	3
120.0207	4
125.0459	3
127.0478	240
130.04	48
133.021	2
137.026	2
138.0274	13
142.0221	4
144.0005	14
145.026	999
148.0192	3
148.0315	11
153.0277	2
153.0403	3
165.9957	5
168.0255	72
173.0469	9
175.0427	15
184.0062	8
186.0023	7
193.0529	15
195.0488	334
196.0748	1
200.0173	4
201.0219	6
219.032	11
221.0282	145
231.9875	8

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274006; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
68.9946	20
69.0084	36
75.9993	4
83.024	41
91.0102	11
91.9942	23
95.0293	6
110.0212	684
123.0352	36
125.0197	16
127.0478	118
130.04	79
133.021	8
138.0275	11
140.0308	12
144.0004	18
145.0259	999
148.0191	7
148.0312	11
168.0255	46
175.0416	3
193.0529	5
195.049	47
196.0754	2
221.0282	23

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274007; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
68.9947	56
69.0083	33
75.9992	7
83.0241	32
91.0102	15
91.9943	28
95.0292	22
102.0339	13
110.0213	628
114.0276	19
119.0107	5
123.0354	151
125.0198	62
127.0478	38
130.04	80
133.0213	6
137.0272	4
138.0269	7
140.0307	14
141.0254	3
144.0006	13
145.026	999
148.0191	4
148.0311	12
168.0256	16
195.0482	8
325.9665	3

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274008; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
127.0479	1
145.0261	1
195.0489	424
208.9879	26
220.0439	3
221.0281	240
403.0298	8
426.0276	1
446.0351	999

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274009; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
83.024	1
110.0213	4
127.0478	10
145.026	157
175.0427	1
186.002	15
195.0488	999
206.0082	10
208.988	239
220.0442	10
221.0281	406
231.9875	24
363.0171	8
403.0293	8
446.0348	8

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274010; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
58.0286	1
68.9946	1
69.0084	5
83.024	20
110.0212	169
120.0209	4
125.0463	3
127.0478	187
130.04	14
138.0274	5
142.0227	2
144.0006	2
145.026	762
148.0316	6
153.0409	3
165.022	2
165.996	3
168.0255	32
173.0469	8
175.0426	14
184.0064	8
186.002	28
186.9855	1
193.0534	18
195.0488	999
199.0263	3
200.0174	6
201.0218	4
206.0083	4
208.988	73
219.0321	6
220.0442	6
221.0281	412
231.9874	38
325.964	2
363.0173	6

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274011; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 41
58.0288	5
68.9947	6
69.0083	29
75.9995	2
83.0241	43
91.0104	2
91.9943	9
110.0213	560
114.0278	2
120.0209	2
123.0356	4
125.02	2
125.0458	4
127.0479	258
130.0401	54
133.021	4
138.0275	11
139.0118	1
140.0308	3
142.0226	4
144.0004	13
145.026	999
148.0194	2
148.0315	9
152.0436	1
153.0274	1
153.04	2
165.0224	4
165.9954	3
168.0257	71
173.0473	7
175.0427	14
184.0065	6
186.0019	9
193.0533	18
195.0489	352
199.0263	4
200.0171	3
208.9881	6
221.0282	143
231.9874	9

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274012; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
68.9947	13
69.0083	27
75.9994	3
83.024	33
91.0103	6
91.9942	17
95.0293	3
102.034	2
110.0212	688
113.0398	2
114.0276	9
123.0354	38
125.0197	13
125.0457	3
127.0478	118
130.04	69
133.0209	8
137.0269	3
138.0275	10
139.0107	2
140.0308	8
142.0221	2
144.0006	17
145.026	999
148.0197	5
148.0307	6
152.0436	1
153.0272	1
165.022	2
168.0256	38
173.0462	2
175.0418	2
193.0528	5
195.0488	52
219.0319	2
221.028	19
325.9663	2

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274013; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
68.9947	47
69.0083	30
75.9993	8
83.0239	26
91.0102	16
91.9942	28
95.0292	20
102.0339	11
110.0212	678
113.0397	7
114.0276	13
119.0103	4
123.0353	150
125.0198	66
127.0477	41
130.04	77
133.0205	4
137.0272	3
138.0273	7
141.0265	4
144.0003	13
145.026	999
148.019	3
148.0306	9
168.0256	13
195.0488	4

NAME: Tritosulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 446.0352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
INCHI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
INCHIKEY: InChIKey=KVEQCVKVIFQSGC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H9F6N5O4S
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA274014; CAS 142469-14-5; PUBCHEM CID; INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N; CHEMSPIDER 9832635;
Comment: PrecursorMz=446.0352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
110.0212	1
127.0476	3
145.0262	4
148.0317	1
164.0067	2
175.0426	6
195.0487	830
206.0076	1
208.9878	17
220.0443	6
221.028	999
403.0292	63
426.0287	14

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274101; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
104.001	3
110.0712	3
146.0228	99
152.1184	6
172.0377	1
188.0699	999

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274102; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
230.1167	999

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274103; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
146.0232	15
188.0702	166
230.117	999

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274104; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
68.0243	27
79.0057	6
104.001	51
110.0461	7
110.0711	10
146.0228	497
152.1187	6
188.0699	999
230.1165	751

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274105; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
61.9791	3
68.0243	69
79.0058	64
104.0011	134
110.0462	31
110.0709	3
128.0567	5
146.0229	999
152.093	6
188.0701	514
230.1162	78

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274106; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
61.9791	9
68.0243	166
79.0058	212
104.001	319
110.0461	74
128.0565	15
146.0228	999
152.0936	3
188.0688	104

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274107; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
61.9792	44
68.0244	458
79.0059	574
104.0012	819
110.0462	136
128.0567	20
146.0229	999

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274108; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
146.0225	2
188.0702	10
230.1168	999

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274109; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
68.0242	1
104.0007	1
146.0226	15
188.0699	164
230.1168	999

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274110; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
68.0243	25
79.0057	7
104.001	51
110.0461	5
110.0714	7
146.0229	503
152.0933	2
152.1185	5
188.0699	999
230.1168	831

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274111; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
61.9792	3
68.0243	73
79.0058	56
104.001	140
110.0461	30
110.0713	4
128.0567	7
146.0228	999
152.0928	5
172.0378	1
188.0698	492
230.1169	94

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274112; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
61.9793	5
68.0243	157
79.0058	197
104.001	309
110.0461	65
128.0566	11
146.0228	999
188.0697	107

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274113; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 8
61.9792	29
68.0244	449
79.0058	543
104.0011	853
110.0461	133
128.0567	13
146.0229	999
188.0697	19

NAME: Propazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H16N5Cl
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA274114; CAS 139-40-2; CHEBI 38067; KEGG C14312; PUBCHEM CID; INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N; CHEMSPIDER 4768;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
68.0243	2
104.001	2
110.0713	2
146.0229	102
152.1183	6
188.0699	999
230.1166	3

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274301; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
166.0054	1
241.0525	57
245.0803	1
269.0479	999

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274302; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
104.05	2
269.0478	86
287.0583	999

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274303; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
104.0491	5
156.0207	7
166.0056	13
216.0567	5
231.068	72
241.0526	405
242.0371	7
269.0476	999
287.0579	985

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274304; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
93.057	2
104.0494	65
128.0261	46
153.0215	17
156.0211	14
166.0055	32
207.068	5
216.057	7
231.0683	342
241.0528	999
242.0357	16
257.0467	11
269.0474	394
287.0582	71

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274305; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
93.0573	36
104.0496	338
118.0525	5
128.0263	136
138.0105	13
153.0215	116
156.0212	7
163.0059	77
166.0055	33
181.0167	4
195.0917	16
207.0678	14
214.0423	12
216.0568	4
229.0527	14
231.0685	244
241.053	999
242.0359	7
257.0478	24
269.0478	58

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274306; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
77.0385	15
79.0544	10
93.0573	138
104.0495	765
105.0448	5
118.0527	42
126.0103	23
128.0262	157
129.0444	5
138.0104	56
139.0057	23
145.0509	11
153.0213	228
156.0218	5
163.0057	322
164.0007	23
166.0052	29
178.0652	15
179.073	8
181.0168	7
195.0918	46
205.0757	32
206.0835	13
207.0677	20
214.0417	36
229.0523	71
231.0684	79
239.0373	8
241.0527	999
257.0476	58

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274307; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 39
77.0386	95
79.0541	12
86.9997	11
90.0336	25
93.0573	250
95.0491	12
98.9995	16
100.0182	8
104.0495	999
105.0447	30
117.0448	18
118.0526	130
126.0105	53
128.0262	70
138.0105	107
139.0058	118
145.0508	16
151.0547	17
152.0137	12
152.0624	39
153.0214	172
163.0058	478
164.0011	139
166.0053	17
178.0646	36
179.0008	15
179.0728	30
180.0807	6
194.0837	29
195.0917	95
205.0761	86
206.0842	22
207.0679	13
214.0423	47
229.0527	117
231.0682	9
239.037	23
241.0528	479
257.0474	38

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274308; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
104.0496	2
241.0532	8
269.0476	84
287.0585	999

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274309; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
104.05	4
156.0212	5
166.0054	8
231.0684	67
241.0527	390
242.0372	7
269.0478	969
287.0583	999

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274310; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
104.0495	70
128.0261	50
153.0214	21
156.021	15
163.0059	4
166.0054	31
216.0573	6
229.0526	3
231.0684	336
240.0442	3
241.0529	999
242.0366	17
257.0478	7
269.0476	409
287.0578	57

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274311; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
93.0573	35
104.0495	321
128.0262	142
138.0105	13
153.0214	103
163.0058	73
166.0054	31
172.9768	3
195.0915	10
207.0679	20
214.0418	11
216.0579	6
229.0526	14
231.0684	247
241.0529	999
242.0374	7
257.0477	25
269.0474	53

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274312; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
77.0386	19
93.0573	142
104.0495	820
105.0448	10
118.0525	46
126.0105	25
128.0262	188
138.0105	82
139.0056	27
145.0509	10
152.0136	6
153.0214	202
163.0058	320
164.0009	14
166.0056	25
178.0652	10
179.073	12
195.0916	50
205.0759	27
206.0834	13
207.0679	24
214.0418	40
229.0528	74
231.0683	93
241.0527	999
257.0476	45

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274313; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 43
77.0386	69
79.0543	11
86.9996	9
90.0339	21
93.0573	227
95.0492	8
98.9996	27
100.0182	10
104.0495	999
105.0448	34
117.0451	7
118.0526	126
126.0106	43
128.0262	88
129.0447	7
138.0105	93
139.0058	82
145.0508	19
151.0542	19
152.0135	14
152.0621	24
153.0214	159
163.0058	462
164.0011	114
166.0055	14
172.9774	5
178.0651	29
179.0007	9
179.0729	29
180.0809	10
194.0838	27
195.0917	88
205.0761	82
206.084	24
207.0679	11
214.0419	49
229.0528	104
231.0678	10
239.0361	14
240.0452	10
241.0526	476
245.0807	6
257.0476	25

NAME: Oxazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0582
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
INCHI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
INCHIKEY: InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H11ClN2O2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA274314; CAS 604-75-1; CHEBI 7823; KEGG C07359; PUBCHEM CID; INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N; CHEMSPIDER 4455;
Comment: PrecursorMz=287.0582, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
241.0527	46
269.0478	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 35
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274401; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 52
121.0648	21
123.0441	16
141.0698	4
145.0648	20
146.0965	5
147.044	59
153.0704	9
155.0856	72
157.0641	7
158.0969	5
161.0597	18
162.0914	25
164.1065	6
165.0707	47
166.0864	34
171.0442	5
173.0598	125
173.0962	32
178.0863	46
179.086	5
181.0648	25
181.1012	8
183.0805	201
185.0598	112
187.0753	18
191.0855	42
193.0648	84
193.1009	18
195.0805	9
199.0753	33
201.0912	999
203.0846	10
205.1003	7
207.0809	19
208.0888	7
209.0599	55
209.0958	34
211.0754	321
219.0805	80
221.0961	62
223.112	13
225.0909	22
227.0704	31
227.1066	14
229.0861	520
237.0909	73
239.1066	83
240.1394	8
243.1007	7
250.1218	8
255.1013	14
268.1332	323

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 15
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274402; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
286.1441	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 30
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274403; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
201.0919	1
229.0859	2
286.144	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 45
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274404; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
58.0651	9
121.0644	4
123.0447	2
147.044	6
155.0857	5
161.0605	1
165.0701	3
173.0599	12
173.0959	2
181.0645	3
183.0806	15
185.0599	16
191.0859	3
193.0648	8
199.0761	4
201.0911	65
209.0599	11
209.0959	4
211.0751	24
219.0808	3
221.0952	4
227.0702	11
229.0861	52
237.0912	7
239.107	3
255.1013	2
268.133	20
286.1439	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 60
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274405; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 55
57.0337	7
58.0652	66
93.0699	7
117.0702	6
121.065	20
123.0441	26
132.0807	5
135.0439	6
141.0704	10
144.0571	9
145.0648	59
147.044	72
149.0602	6
153.07	46
155.0858	100
157.0649	59
161.0598	18
164.1062	5
165.0701	108
167.0855	8
169.0647	13
171.0445	17
171.0808	22
173.0598	106
173.0962	33
178.0863	21
179.0864	10
181.065	118
181.1013	28
183.0806	195
184.052	12
185.0598	208
186.0669	13
187.0756	28
191.0856	71
193.0652	61
193.1009	17
197.0588	9
198.0683	20
199.0754	80
201.0912	389
207.0814	14
209.0598	121
209.0962	42
211.0754	189
213.0919	6
219.0806	46
221.0966	22
225.0915	17
227.0703	113
229.0861	173
237.0908	44
239.1071	24
268.1331	71
286.1437	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 75
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274406; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 65
55.018	41
58.0652	224
91.0543	81
105.0702	27
107.0491	50
115.0542	79
117.0694	94
121.0648	46
123.0441	197
128.0618	55
129.0699	117
131.0491	47
131.0857	34
141.0701	134
143.0488	33
143.0858	32
145.0647	313
147.044	357
152.0615	68
153.0699	806
155.0603	95
155.0856	755
157.0648	755
159.0808	39
160.0515	102
161.0599	87
162.0908	35
165.0699	850
166.078	119
167.0863	42
168.0569	81
169.0648	65
171.0446	145
171.0805	163
173.0598	309
173.0965	123
178.0785	53
179.0855	74
181.0648	999
182.0724	59
183.0806	616
184.0518	164
185.0598	795
186.0677	110
187.0752	67
190.0778	93
191.0855	288
193.065	135
193.1014	45
194.073	117
195.0805	36
197.0594	47
198.0674	139
199.0756	231
201.0912	673
209.0599	436
209.0966	92
211.0752	424
219.0801	61
222.0674	41
227.0702	297
229.0865	190
252.1018	39
268.1328	53
286.1434	489

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 90
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274407; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 59
55.0176	24
58.0652	79
67.0543	20
91.0542	91
103.0545	50
105.0703	34
107.049	25
115.0543	177
117.0699	114
123.0441	93
128.0621	188
129.07	194
131.0493	73
139.0537	28
141.0699	129
143.0858	42
144.0568	108
145.0649	212
147.0442	238
151.0544	34
152.0621	323
153.0699	999
154.0777	73
155.0604	200
155.0857	495
157.0649	815
158.072	44
159.0806	24
160.0522	91
161.06	31
165.07	838
166.0777	148
168.0572	113
169.0653	85
170.0724	36
171.0442	150
171.0808	117
172.0524	29
173.0597	145
178.0777	95
179.0861	63
181.065	836
183.0808	200
184.0516	227
185.06	303
186.0678	53
189.0693	60
190.0772	98
191.0855	134
194.0729	85
197.0597	65
198.0679	78
199.076	66
201.0908	86
209.0601	142
211.0752	89
219.0811	23
222.0668	29
227.0705	60

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 15
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274408; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
286.144	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 30
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274409; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
229.0862	3
268.1335	1
286.1442	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 45
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274410; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 32
58.0651	7
121.0649	2
145.0646	2
147.0439	4
155.0856	4
162.0915	1
165.0696	3
173.0599	12
173.0958	2
178.0859	2
181.0649	4
183.0805	13
185.0598	17
187.0755	2
191.0856	4
193.0648	10
193.1017	1
199.0753	5
200.083	1
201.0911	64
209.0599	10
209.096	2
211.0755	26
219.0804	6
221.0962	3
227.0703	11
229.086	49
237.0913	7
239.1063	4
255.1008	3
268.1332	22
286.1442	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 60
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274411; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 73
58.0651	52
67.0543	6
83.0494	5
91.0543	13
93.07	5
107.049	6
115.0542	6
117.0695	4
121.0649	19
123.0441	29
129.0698	5
132.081	4
141.0698	9
144.0573	5
145.0648	48
147.0441	60
153.0699	53
155.0856	87
157.0649	56
158.0729	6
159.08	9
160.052	7
161.0601	15
162.0914	4
165.07	94
166.0777	5
166.0864	13
167.0853	4
168.0575	7
169.0649	14
171.044	15
171.0805	11
172.0515	8
173.0598	108
173.0963	29
178.0863	23
179.0854	12
181.0649	106
181.1014	20
183.0805	191
184.0522	10
185.0598	206
186.0675	12
187.0753	24
191.0856	57
193.0648	74
193.101	15
194.0726	9
195.0805	9
197.0598	7
197.0962	5
198.0678	13
199.0754	70
201.0911	337
207.0801	17
209.0598	116
209.0961	43
211.0754	177
213.0543	6
213.0916	5
219.0806	36
221.096	18
225.0913	11
227.0704	117
227.1067	11
229.0859	167
237.091	38
239.1065	18
240.1373	5
253.1093	4
255.1021	6
268.1333	56
286.1439	999

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 75
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274412; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 96
55.0179	51
57.0335	36
58.0651	204
67.0542	27
69.0334	24
81.0333	34
83.0492	40
91.0542	101
93.07	20
103.0542	50
105.0699	27
107.0489	41
115.0543	64
117.0699	103
121.0647	64
123.0441	155
128.0618	33
129.0699	97
131.0492	48
135.0445	23
137.06	17
141.0699	132
143.0857	65
144.0568	61
145.0648	329
145.1013	43
146.0968	18
147.044	294
149.0595	24
151.0543	16
152.0619	77
153.0699	831
154.0775	23
155.0604	108
155.0856	738
157.0648	834
158.0728	71
158.0959	19
159.0804	64
160.052	85
160.076	19
161.0598	86
162.0913	27
165.0699	953
166.0776	155
167.0853	70
168.0569	84
169.0649	104
170.0726	24
171.044	116
171.0804	126
172.0518	52
173.0597	362
173.0961	124
178.0776	79
178.0865	33
179.0855	94
181.0648	999
181.1014	117
182.0731	45
183.0804	582
184.0519	180
185.0597	857
186.0676	96
187.0756	69
189.0704	26
190.0777	92
191.0856	359
193.0649	178
193.0758	41
193.1013	44
194.0726	147
195.08	27
197.0598	67
198.0676	174
199.0754	273
201.0707	33
201.0911	600
202.0779	24
203.0855	23
207.0803	39
209.0598	480
209.0959	126
211.0753	458
213.0544	31
218.0732	48
219.0805	110
221.0956	57
222.067	38
227.0704	302
229.0859	150
237.0913	71
239.1061	22
252.1022	17
268.1342	47
286.1438	546

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 90
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274413; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 84
55.0178	14
57.0335	11
58.0651	82
67.0542	13
69.0336	8
81.0335	21
83.0494	10
91.0543	68
93.0699	22
103.0542	46
105.07	28
107.0492	31
115.0543	147
117.07	127
121.0648	18
123.0441	101
128.0621	173
129.0699	157
131.0492	84
131.0856	9
132.0808	19
139.0542	11
141.0699	173
143.0492	28
143.0856	44
144.057	83
144.0809	9
145.0649	203
145.1013	18
147.0441	260
151.0541	19
152.0621	271
153.07	999
154.0778	89
155.0604	185
155.0856	430
157.0649	774
158.0727	55
159.0804	19
160.0519	48
160.0755	10
161.0598	40
165.07	891
166.0777	138
167.0855	43
168.057	101
169.0649	89
170.0726	37
171.0442	143
171.0805	100
172.0519	20
173.0598	119
173.0961	29
178.0777	71
179.0856	50
181.0649	728
182.0727	38
183.0805	184
184.052	238
185.0598	282
186.0676	47
187.075	19
189.0701	67
190.0778	91
191.0856	125
193.0649	39
193.0762	24
194.0727	87
197.0598	63
198.0676	96
199.0754	84
200.0833	14
201.0694	10
201.091	80
207.0806	20
209.0598	147
209.0961	26
211.0755	102
213.0544	16
218.0728	26
219.0802	18
222.0676	21
227.0703	53
229.0856	12

NAME: Morphine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 286.1438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 35
FORMULA: C17H19NO3
RETENTIONTIME: 1.1
IONMODE: Positive
Links: MassBank EA274414; CAS 57-27-2; CHEBI 17303; KEGG C01516; PUBCHEM CID; INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N; CHEMSPIDER 4450907;
Comment: PrecursorMz=286.1438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 70
107.0492	2
117.0698	3
121.0649	19
123.0441	23
132.0808	3
137.0597	4
143.0492	2
144.0811	3
145.0648	24
146.0965	5
147.0441	75
149.0599	3
153.0699	8
154.0777	2
155.0856	76
157.0648	8
158.0966	7
160.0518	3
160.0759	3
161.0599	16
162.0914	28
164.107	10
165.07	41
166.0863	32
169.0647	3
171.0444	6
173.0597	116
173.0962	24
178.0863	51
179.0857	4
181.0649	19
181.1014	3
183.0805	227
185.0598	125
187.0754	16
191.0856	42
193.0648	80
193.1011	21
195.0807	6
197.096	6
199.0754	34
201.0912	999
202.0778	2
203.0856	13
205.1013	6
207.0805	16
208.0881	6
209.0598	52
209.0962	32
211.0755	324
213.0547	3
213.0912	4
218.0722	3
219.0805	82
221.0962	60
222.068	2
223.1118	15
225.091	19
227.0702	32
227.1067	14
229.0861	577
237.091	64
239.1067	74
240.1383	6
243.1013	5
250.1227	9
252.102	2
253.1097	4
255.1015	16
268.1333	335

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 35
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275801; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
148.1122	999

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 15
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275802; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
117.0702	1
133.0883	1
148.1121	635
166.1227	999

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 30
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275803; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
91.0546	1
117.0699	4
133.0882	2
135.0805	12
148.1122	999
166.1227	294

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 45
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275804; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
56.0493	5
57.0334	1
70.0652	5
91.054	2
117.0699	50
133.0886	33
135.0804	19
148.1122	999
166.1223	35

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 60
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275805; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
56.0495	24
70.0652	24
91.0542	24
93.07	3
115.0542	37
117.0699	251
118.0646	2
132.081	5
133.0886	230
135.0803	15
148.1121	999

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 75
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275806; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
56.0495	96
70.0652	76
77.0383	3
79.0544	6
91.0543	168
92.0619	3
93.0699	18
104.0621	9
105.0703	11
115.0543	306
116.0621	29
117.07	677
118.0652	18
120.081	5
132.0808	106
133.0888	828
135.0809	8
148.1123	999

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 90
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275807; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
56.0495	129
70.0652	77
77.0384	7
79.0541	10
91.0543	515
92.0623	12
93.0699	20
104.0621	68
105.0699	38
115.0543	724
116.062	93
117.0699	658
118.0651	52
120.0813	10
130.0652	9
132.0808	326
133.0886	999
148.1121	339

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 15
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275808; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
115.0504	1
115.0544	1
117.0698	2
133.0882	1
148.1121	637
166.1227	999

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 30
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275809; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
115.0507	1
117.0699	3
132.0805	1
133.0886	3
135.0804	13
148.1121	999
166.1227	289

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 45
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275810; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
56.0494	5
57.0335	1
70.0651	4
91.0542	3
93.0696	1
115.054	2
117.0699	48
132.0812	2
133.0885	32
135.0805	18
148.1121	999
166.1228	36

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 60
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275811; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
56.0495	24
70.0652	26
91.0542	20
93.0699	5
115.0542	35
116.0621	1
117.0699	249
132.0805	7
133.0887	214
135.0804	15
148.1121	999

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 75
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275812; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
56.0495	91
70.0651	78
79.0544	5
91.0542	159
93.0699	24
104.0619	8
105.0699	10
115.0542	324
116.0621	36
117.0699	703
118.0652	18
130.0646	5
132.0808	106
133.0886	823
135.0803	7
146.0961	4
148.1122	999

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 90
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275813; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 20
56.0494	137
70.0651	72
77.0386	5
79.0542	14
91.0542	520
92.062	9
93.0698	21
104.062	74
105.0698	36
115.0542	730
116.062	86
117.0698	679
118.065	60
120.0807	4
130.0651	8
132.0808	358
133.0886	999
146.0964	6
148.112	408
166.1234	5

NAME: Ephedrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 166.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N
COLLISIONENERGY: 35
FORMULA: C10H15NO
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA275814; CAS 299-42-3; CHEBI 15407; KEGG C01575; PUBCHEM CID; INCHIKEY KWGRBVOPPLSCSI-WPRPVWTQSA-N; CHEMSPIDER 8935;
Comment: PrecursorMz=166.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
117.0704	1
135.0805	1
148.1121	999
166.1224	1

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275901; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
96.0556	6
104.0013	1
110.0714	2
163.0979	13
171.0437	2
174.0541	17
177.089	2
178.1084	3
186.0539	2
205.1197	146
214.0857	999

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275902; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
71.0602	1
214.0851	44
241.0965	999

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275903; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
68.0244	1
87.0173	1
96.0557	5
104.0013	3
163.0975	3
174.0541	14
186.0538	1
205.1197	26
214.0856	451
241.0967	999

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275904; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
61.979	2
68.0243	37
71.0604	8
79.0057	8
83.0602	6
96.0556	73
104.001	52
110.0712	12
119.037	11
132.0323	35
136.087	14
138.0774	3
146.023	13
163.0978	16
171.0431	5
173.059	12
174.054	103
177.0886	9
178.1087	11
180.1242	2
186.054	16
205.1195	73
214.0855	999
241.0966	397

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275905; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 30
58.0654	4
61.9793	16
68.0243	208
71.0604	94
79.0058	55
83.0604	61
85.0761	6
90.0106	14
96.0557	238
104.0011	307
108.0555	14
110.0465	5
110.0713	47
111.0794	4
119.0371	69
132.0323	260
136.0869	92
138.0774	27
144.0323	15
146.0228	76
150.0768	9
163.0981	9
173.0588	44
174.0541	180
177.0881	19
178.1089	33
186.0541	35
197.0585	11
205.1196	32
214.0853	999

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275906; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
58.0652	21
61.9793	84
67.0291	19
68.0244	785
71.0604	388
79.0058	192
83.0604	278
85.0761	11
90.0105	41
96.0557	491
104.0011	999
108.0557	36
110.046	31
110.0713	70
111.0796	17
119.037	137
132.0323	480
136.087	161
138.0772	44
144.0325	47
146.0228	129
150.0774	9
173.0587	57
174.0541	161
178.1089	29
186.0539	34
197.0594	8
214.0853	455

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275907; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
58.0652	33
61.9792	108
67.0291	14
68.0244	955
71.0604	372
79.0058	199
83.0604	274
90.0106	14
96.0556	279
104.001	999
108.0557	23
110.0462	27
110.0713	50
119.0372	47
132.0323	172
136.0868	51
138.0775	27
144.0322	11
146.0227	84
174.0538	42
214.0857	55

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275908; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
214.0854	40
241.0964	999

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275909; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
96.0555	6
104.0009	2
163.0976	2
174.0541	13
205.1196	23
214.0855	492
241.0964	999

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275910; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 26
58.0651	1
61.9791	2
68.0243	37
71.0603	8
79.0058	11
83.0603	5
90.0106	2
96.0556	69
104.001	50
110.0713	11
119.0371	12
132.0323	34
136.0869	12
138.0775	4
146.0228	15
163.098	12
171.0429	4
173.0588	11
174.0541	99
177.0884	9
178.1087	10
180.1244	2
186.054	13
205.1195	73
214.0855	999
241.0962	366

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275911; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
58.0651	4
61.9791	16
67.0291	3
68.0244	200
71.0604	87
79.0058	50
83.0604	62
85.0762	5
90.0105	15
96.0557	229
104.001	289
108.0557	9
110.0462	7
110.0713	36
111.0792	10
119.0371	76
132.0323	235
136.0869	88
138.0775	24
144.0323	16
146.0228	70
150.0775	12
163.0977	6
171.0435	4
173.0588	48
174.0541	175
177.0883	22
178.1087	29
180.1242	4
186.0541	38
197.0587	7
205.1196	44
214.0854	999
241.0967	68

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275912; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
58.065	14
61.9791	63
67.0291	12
68.0244	727
71.0604	371
79.0058	187
83.0604	261
85.0759	14
90.0105	36
95.0604	9
96.0556	468
104.001	999
108.0557	43
110.0461	26
110.0713	73
111.0791	13
119.0371	110
132.0323	443
136.0869	146
138.0774	54
144.0324	32
146.0228	145
150.0773	12
173.0589	43
174.054	164
177.0886	17
178.1087	33
186.0539	47
197.0585	11
214.0852	461

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275913; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 28
58.0651	24
61.9792	98
67.0291	15
68.0243	900
71.0604	331
79.0058	168
83.0604	278
85.076	8
90.0105	21
95.0604	5
96.0556	268
104.001	999
108.0556	35
110.0461	25
110.0712	32
111.0789	7
119.037	40
132.0323	162
136.0868	46
138.0774	21
144.032	9
146.0227	78
150.0774	9
173.0587	9
174.054	45
177.0885	4
186.0541	9
214.0851	49

NAME: Cyanazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 241.0963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
INCHI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H13ClN6
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA275914; CAS 21725-46-2; CHEBI 38069; KEGG C14299; PUBCHEM CID; INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N; CHEMSPIDER 28552;
Comment: PrecursorMz=241.0963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
96.0556	6
110.0713	1
163.0979	12
171.0431	1
174.0541	15
177.0882	3
178.1086	3
186.054	1
205.1197	146
214.0855	999
241.0961	1

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276101; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
88.0216	8
124.9818	9
156.954	1
170.9698	65
197.9811	10
198.9648	999
230.0069	1

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276102; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
61.0104	1
78.9947	1
88.0215	85
119.9938	1
124.982	75
142.9925	30
156.9541	12
170.9697	384
197.9807	36
198.9646	999
230.0067	351

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276103; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 23
58.9948	1
61.0107	14
78.9943	10
88.0215	292
93.0099	4
104.0162	4
109.0045	3
110.9665	8
119.9938	13
123.9978	6
124.982	673
127.0153	4
128.9768	3
140.9593	5
142.9926	429
155.9698	6
156.9542	69
158.9697	9
169.9868	2
170.9697	999
197.9807	86
198.9646	813
230.0068	16

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276104; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
58.9951	1
61.0106	15
62.0184	3
76.0215	2
78.9944	36
86.006	3
88.0216	182
93.0099	13
104.0165	8
109.005	5
110.9665	20
119.9937	18
123.9982	26
124.9821	999
127.0156	13
128.977	11
140.9591	5
142.9926	819
155.9702	21
156.9541	144
158.9692	1
169.9881	1
170.9698	477
197.9809	17
198.9647	76

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276105; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
61.0106	12
62.0184	8
62.9995	2
76.0216	5
78.9944	110
88.0216	101
92.0263	2
93.01	47
104.0162	9
109.005	5
110.9665	29
119.9938	9
123.998	40
124.982	999
127.0155	16
128.977	29
140.9597	2
142.9926	849
144.9968	1
155.97	19
156.9541	131
170.9699	76
198.965	5

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276106; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 27
58.9951	4
61.0107	11
62.0185	18
62.9994	9
76.0216	10
78.0104	2
78.9944	278
86.0061	2
88.0216	64
92.026	6
93.0101	131
94.9718	3
97.0049	3
104.0166	11
109.0048	5
110.9665	41
111.0204	2
119.9938	5
123.9981	47
124.982	999
127.0156	24
128.977	50
142.9926	875
155.97	12
156.9541	87
170.9702	15
230.007	1

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276107; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
58.9949	10
59.9997	6
61.0106	13
62.0185	42
62.9453	3
62.9994	26
76.0215	14
78.0104	11
78.9943	598
88.0216	53
92.0261	17
93.01	280
94.9714	10
97.0051	12
104.0163	8
109.005	5
110.9665	53
111.0206	12
119.9937	4
123.9981	69
124.982	999
127.0156	32
128.977	76
142.9926	926
155.9697	5
156.954	49
170.9696	4

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276108; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 11
61.0106	1
88.0215	92
119.994	1
124.9821	71
142.9927	30
156.954	10
158.9697	1
170.9698	389
197.9807	35
198.9647	999
230.0068	358

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276109; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 22
61.0106	15
78.9943	10
88.0216	288
93.01	4
104.0165	4
109.0051	2
110.9663	5
119.9936	14
123.9981	6
124.9821	664
127.0155	3
128.9771	2
140.9593	4
142.9926	436
155.9702	6
156.9541	65
158.9699	8
169.9855	1
170.9698	999
197.9808	81
198.9647	795
230.0065	16

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276110; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
58.9951	1
61.0106	12
62.0184	3
76.0216	2
78.9943	35
86.0059	2
88.0215	184
92.0263	1
93.01	11
94.9711	1
104.0165	6
109.0049	4
110.9664	17
119.9937	18
123.9981	23
124.9821	999
127.0155	11
128.977	11
140.9592	4
142.9926	767
155.9702	17
156.9541	140
158.9697	2
169.9851	1
170.9698	477
197.9805	17
198.9645	69

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276111; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 28
58.9949	1
61.0106	9
62.0185	6
62.9995	1
72.0442	1
76.0216	3
78.9943	100
86.0058	1
88.0215	86
92.026	1
93.01	40
94.9719	1
104.0165	9
109.005	7
110.9664	25
119.9937	10
123.9981	33
124.9821	999
127.0154	16
128.977	26
140.9593	2
142.9926	832
144.997	1
155.9701	16
156.9541	126
170.9698	77
197.9802	1
230.0063	1

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276112; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
58.9951	4
59.9998	1
61.0106	12
62.0185	18
62.9994	8
72.0443	1
76.0215	9
78.0102	4
78.9943	279
86.0059	1
88.0215	64
92.0259	6
93.01	113
94.9714	3
97.0048	2
104.0164	8
109.0051	4
110.9664	37
119.9936	5
123.998	50
124.982	999
127.0154	21
128.977	50
140.9589	2
142.9926	888
144.9968	1
155.9702	10
156.954	83
170.9698	10

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276113; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 27
58.995	10
59.9997	5
61.0106	11
62.0184	41
62.9452	2
62.9994	29
72.0442	3
76.0215	15
78.0103	12
78.9943	597
88.0215	50
92.0259	14
93.0099	256
94.9716	7
97.005	6
104.0163	4
109.0047	5
110.9663	48
111.0206	12
119.9935	4
123.998	55
124.982	999
127.0154	29
128.9769	77
142.9925	903
155.9701	7
156.954	44

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: P(SCC(NC)=O)(OC)(OC)=S
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H12NO3PS2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA276114; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
88.0215	8
124.9819	7
156.9539	1
170.9698	59
197.9807	9
198.9648	999

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277001; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
120.0804	13
180.102	137
200.0713	3
203.0818	2
217.0968	13
235.1079	389
245.0921	273
260.0917	131
263.1026	285
277.1186	999
278.1022	27

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277002; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 20
70.0287	9
120.0808	76
163.0754	5
175.0867	34
180.1019	253
189.1022	4
190.086	2
200.0705	32
217.0973	24
218.0814	5
228.0653	14
235.1078	381
245.0919	125
246.0751	3
249.1239	5
260.0915	149
263.1025	84
277.118	276
278.1018	14
295.1289	999

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277003; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 28
70.0288	41
88.0393	76
91.0541	36
98.0236	5
103.0543	10
120.0808	629
121.0647	46
130.0649	34
131.0492	28
157.0644	10
163.0753	46
172.0757	41
175.0866	271
180.102	999
182.0597	27
189.1024	29
190.0861	27
200.0705	270
203.0814	24
217.0972	86
218.0816	22
228.0657	45
235.1077	700
242.0813	8
245.0923	42
260.0915	151
263.1032	6
295.1287	37

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277004; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
70.0288	54
88.0394	102
91.0543	82
93.0695	3
103.0543	30
120.081	999
121.0648	89
129.0697	4
130.0652	71
131.0492	31
135.0803	5
144.0809	11
157.0648	17
163.0755	23
172.0758	53
175.0867	226
180.1021	243
182.0599	38
189.1021	9
190.0865	40
200.0707	163
217.097	13
218.0814	9
235.1081	54

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277005; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 25
70.0288	46
88.0393	97
91.0542	129
93.07	4
98.0235	7
99.008	4
103.0543	46
120.0808	999
121.0648	94
129.0697	6
130.0651	70
131.0493	15
135.08	8
144.0808	27
147.0918	13
154.0658	4
157.0648	18
163.0758	4
172.0754	44
175.0865	57
180.1017	17
182.0602	40
190.0862	12
200.0703	39
235.1087	5

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277006; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
70.0288	39
77.0389	5
88.0393	69
91.0542	150
93.0699	16
98.0237	6
103.0542	99
117.0702	4
118.0649	6
119.0733	3
120.0808	999
121.0648	101
129.0697	12
130.0651	63
135.0805	6
144.0807	28
147.0912	9
154.0651	14
155.0608	3
157.0644	6
172.0755	16
175.0871	4
182.0604	19
200.0703	7

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277007; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
70.0288	46
77.0386	13
88.0394	58
91.0543	201
93.0699	48
98.0236	5
103.0544	324
104.0496	4
105.0445	3
117.0699	8
118.0657	5
120.081	999
121.0649	90
128.0625	5
129.07	11
130.0652	58
135.0804	6
144.0808	26
146.0597	5
154.0652	22
155.0598	7
172.0765	4
182.06	9

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277008; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 22
70.0288	3
88.039	5
120.0808	76
163.0756	5
175.0866	34
180.102	242
189.1024	4
190.086	3
200.0706	34
203.0815	6
217.0972	27
218.0818	5
228.0658	15
235.1078	387
245.092	117
246.0759	3
249.1226	4
260.0918	128
263.1026	74
277.1183	303
278.1023	10
295.1292	999

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277009; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 29
70.0288	40
88.0393	83
91.0542	36
103.054	12
120.0808	615
121.0648	40
130.065	25
131.0491	26
147.0918	4
157.0647	10
163.0753	47
172.0757	31
175.0866	274
180.102	999
182.0601	31
189.1022	32
190.0862	27
200.0705	261
203.0816	28
217.097	81
218.0812	30
228.0655	38
235.1078	662
242.0804	7
245.0918	35
260.0916	135
263.1032	6
277.1183	18
295.1293	39

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277010; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 28
70.0288	53
88.0393	103
91.0542	81
98.0237	4
99.0079	3
103.0542	31
119.0729	5
120.0808	999
121.0648	88
130.0651	76
131.0491	35
135.0805	5
144.0806	8
147.0916	14
157.0648	18
163.0754	18
172.0757	55
175.0866	229
180.1019	226
182.06	42
189.1024	7
190.0862	36
200.0706	161
217.097	13
218.0809	10
228.066	3
235.1077	49
260.091	3

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277011; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
70.0288	51
88.0394	90
91.0543	117
93.07	3
98.0237	4
99.0075	3
103.0543	54
119.0729	6
120.0809	999
121.0648	87
129.0699	7
130.0652	72
131.0493	13
135.0804	8
144.0808	30
145.0645	2
147.0917	15
154.0653	5
157.0649	18
163.0758	4
172.0757	45
175.0867	62
180.1019	15
182.0601	41
190.0862	14
200.0707	36
245.0912	3

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277012; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
70.0288	38
88.0393	78
91.0543	161
93.07	15
98.0236	3
99.0078	3
103.0543	123
104.0495	2
117.0697	2
118.0651	3
119.073	4
120.0809	999
121.0648	83
128.0622	2
129.07	12
130.0652	66
131.0493	3
135.0803	5
144.0808	33
145.0646	4
146.0597	2
147.0916	5
154.0652	15
157.0646	6
172.0758	15
175.0866	7
182.0602	22
200.0704	5

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277013; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
70.0288	25
77.0386	10
88.0393	64
91.0543	207
93.0699	49
98.0236	3
99.0077	3
103.0543	344
104.0497	2
105.0448	6
117.0698	4
118.0652	4
119.073	6
120.0808	999
121.0648	79
128.062	4
129.0699	8
130.0651	59
135.0804	6
144.0807	22
145.0647	1
146.0598	3
154.0651	22
155.0604	10
172.0757	6
182.06	9

NAME: Aspartame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.1288
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
INCHI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIKEY: InChIKey=IAOZJIPTCAWIRG-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H18N2O5
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank EA277014; CAS 22839-47-0; CHEBI 2877; KEGG C11045; PUBCHEM CID; INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N; CHEMSPIDER 2155;
Comment: PrecursorMz=295.1288, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
120.0808	9
175.0867	1
180.102	150
200.0705	1
217.097	12
218.081	1
228.0657	2
235.1079	385
245.0922	280
246.0761	2
249.1234	5
260.0918	127
263.1028	306
277.1184	999
278.1022	23

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277201; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
165.0695	19
166.0773	29
187.1076	62
193.0751	2
201.0466	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277202; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
165.0693	11
187.1074	23
201.0463	688
389.1621	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277203; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
165.0684	11
166.0777	11
187.1073	14
201.0463	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277204; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
165.0703	20
166.0772	109
193.0763	10
201.0463	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277205; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
165.0697	261
166.0774	944
193.0758	73
201.0462	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277206; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
165.0696	482
166.0774	999
193.0751	36
199.0319	9
201.046	161

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277207; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 5
164.0619	8
165.0697	999
166.0775	742
199.0303	26
201.0474	21

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277208; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
165.0672	16
187.1075	31
201.0462	635
389.1619	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277209; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
166.0772	5
187.1076	15
201.0463	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277210; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
165.0695	16
166.0775	91
193.0759	12
201.0463	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277211; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
165.0697	285
166.0775	923
193.076	74
201.0463	999
353.1129	13

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277212; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
164.0621	18
165.0696	439
166.0774	999
193.0756	41
201.0461	149

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277213; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
164.0621	16
165.0697	999
166.0775	765
193.0759	10
199.0306	21
201.0465	27
353.1134	15

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C21H25ClN2O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA277214; CAS 83881-51-0; CHEBI 3561; KEGG D07402; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
165.0697	15
166.0775	31
187.1075	66
201.0464	999

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277401; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
152.0619	2
153.07	1
167.1541	7
178.0652	7
179.0732	3
180.0808	28
190.0654	6
191.072	2
192.069	4
195.1492	194
205.0759	8
206.084	28
207.0917	999
386.2225	94
401.2334	219

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277402; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
195.1482	4
207.0909	31
401.2333	17
429.2398	999

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277403; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
167.1539	3
180.0805	2
195.1491	291
206.0848	3
207.0916	999
235.0974	17
386.2223	58
401.2328	21
429.2394	117

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277404; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
80.0497	2
84.0807	27
167.1541	19
178.0643	5
180.0805	47
190.0645	9
192.0802	51
195.149	146
205.0767	2
206.0838	37
207.0916	999
386.2227	16

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277405; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
77.0382	4
79.0542	12
80.0495	15
84.0808	114
112.0752	4
129.0448	6
140.0491	7
152.062	12
153.0697	28
165.0702	16
166.0656	11
166.0772	8
167.0732	15
167.1543	24
178.0649	40
179.0727	22
180.0806	322
182.0602	3
190.065	62
191.0732	9
194.0607	13
195.1492	64
196.0756	20
205.0759	93
206.0837	264
207.0916	999
208.0757	15

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277406; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 35
67.0541	25
77.0386	47
79.0542	40
80.0495	53
84.0807	353
104.0496	9
105.0449	12
129.0448	27
140.0496	29
151.054	66
152.0618	159
153.0697	182
154.0649	20
163.054	38
165.0697	190
166.0649	57
166.0772	35
167.0728	90
167.154	12
169.0653	16
177.0574	29
178.065	175
179.0726	192
180.0806	999
181.0753	31
182.0597	11
190.0649	358
191.072	47
194.0601	62
195.149	15
196.0757	57
205.0759	712
206.0836	592
207.0914	688
208.0759	42

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277407; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 41
67.054	33
77.0385	55
79.0542	27
80.0494	48
84.0808	272
95.0493	15
105.0444	21
115.0542	19
128.0494	13
128.0623	9
129.0449	43
139.054	30
140.0496	93
151.0543	155
152.0619	435
153.0698	190
154.0651	41
155.0605	56
155.0857	11
163.0542	110
164.0497	32
164.0615	11
165.0698	439
166.065	70
166.0772	18
167.0728	94
168.068	28
169.0647	38
177.0572	108
178.0649	192
179.0726	319
180.0807	614
183.0681	15
189.0573	22
190.0651	380
192.0689	375
194.06	46
196.0759	30
205.0759	999
206.0838	242
207.091	93

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277408; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
195.1489	10
206.083	2
207.0913	31
401.2335	14
429.2397	999

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277409; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
84.0806	1
167.1537	2
192.0814	2
195.1492	285
205.0763	1
206.0838	1
207.0917	999
235.0978	21
386.2225	58
401.233	19
429.2394	114

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277410; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 17
79.0542	2
84.0808	24
112.0756	1
153.0696	1
167.1542	21
178.0652	5
180.0807	45
190.0653	4
192.0681	6
192.0807	47
195.1492	141
196.0757	4
205.076	5
206.0839	40
207.0918	999
235.0973	2
386.223	14

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277411; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
67.0542	3
77.0385	5
79.0542	10
80.0495	12
84.0808	123
112.0758	3
129.0445	10
140.0493	7
151.0538	2
152.062	11
153.0698	28
163.0544	4
165.0698	17
166.065	10
166.0777	9
167.073	12
167.1542	23
178.0652	41
179.0603	3
179.0729	27
180.0807	316
181.0756	5
182.0599	5
190.0651	65
191.0728	7
192.0682	74
192.0807	123
194.0601	12
195.1491	65
196.0755	29
205.076	96
206.0839	255
207.0918	999
208.0755	14
211.0629	3

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277412; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 44
67.0541	7
77.0385	31
79.0542	35
80.0495	40
84.0808	322
95.0491	12
105.0447	10
129.0447	35
130.0394	7
139.0539	7
140.0495	37
151.0544	59
152.062	147
153.0699	193
154.0651	19
155.06	15
163.0542	30
164.049	15
165.0698	193
166.065	56
166.0776	31
167.0728	91
167.1544	8
169.0648	19
177.0572	30
178.065	147
179.0606	37
179.0728	176
180.0807	999
181.0755	18
182.0604	19
190.065	330
191.0605	12
191.0729	42
192.0681	354
192.0806	226
194.06	61
195.149	23
196.0755	55
205.076	694
206.0838	590
207.0916	686
208.0755	27
211.0634	10

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277413; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 52
67.0542	27
77.0386	60
79.0542	17
80.0494	44
84.0807	267
95.049	9
104.0494	11
105.0447	22
115.0542	12
128.0494	15
128.0618	5
129.0446	28
130.0401	12
139.054	23
140.0494	96
151.0541	142
152.062	414
153.0698	180
154.065	45
155.0602	34
155.0853	15
163.0541	111
164.0493	45
164.0617	14
165.0698	404
166.0651	66
166.0776	17
167.0729	77
167.1543	4
168.0681	19
169.0646	35
177.0571	101
178.065	187
179.0602	94
179.0728	295
180.0807	609
181.0759	28
182.06	18
183.0676	15
189.0572	19
190.065	371
191.0602	17
191.0728	59
192.0681	335
192.0806	134
194.0599	39
196.0756	25
205.076	999
206.0837	254
207.0916	112
208.0755	17
211.0627	23

NAME: Irbesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 429.2397
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
INCHI: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIKEY: InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C25H28N6O
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA277414; CAS 138402-11-6; CHEBI 5959; KEGG C07469; PUBCHEM CID; INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N; CHEMSPIDER 3618;
Comment: PrecursorMz=429.2397, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
167.1541	7
178.065	8
179.0729	3
180.0806	25
190.0651	6
191.0727	2
192.0681	3
195.1492	196
196.0757	1
205.0759	7
206.0838	29
207.0917	999
235.098	1
386.2224	93
401.2333	205

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 35
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277601; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
135.044	7
163.1229	141
179.1176	5
189.1025	16
205.0969	16
207.1129	999
245.1105	105
272.0978	82
273.1055	232
290.1078	33
291.1157	17
297.1592	16
311.1401	15
323.1381	17
341.1495	842
379.147	74
381.1636	18
389.1319	70
407.1422	602

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 15
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277602; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
425.1527	999

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 30
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277603; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
97.0107	101
107.0496	15
135.0441	130
163.1234	20
189.1015	8
207.1128	697
245.1106	37
272.0979	57
273.1059	54
290.1078	30
291.1161	20
341.1496	187
379.1468	24
407.1422	71
425.1528	999

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 45
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277604; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
78.0338	19
80.0496	29
84.0808	11
97.0106	191
107.0491	143
124.0393	50
135.0441	999
137.1075	17
161.1072	13
162.0376	14
163.1229	317
201.0488	28
202.0564	37
207.1127	774
244.1028	122
245.1106	87
272.0975	125
273.1046	61
291.1165	22
297.1594	68
341.1495	135
379.1474	46
425.1531	15

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 60
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277605; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
78.0339	60
80.0495	103
97.0107	143
106.0287	22
107.0492	539
119.06	12
120.0683	32
124.0392	43
135.0442	999
137.1071	14
161.0293	44
161.1074	12
162.0372	47
163.1231	260
164.0582	24
201.0483	127
202.0559	98
207.1129	179
215.0642	17
244.103	78
245.1109	35

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 75
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277606; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 24
77.0385	11
78.0338	60
79.0543	16
80.0495	102
84.0808	16
91.0539	14
97.0106	101
106.0286	26
107.0491	999
119.0603	33
120.068	57
135.0264	29
135.044	471
153.1025	16
161.0294	42
162.0369	44
163.1227	80
164.0581	24
169.0763	10
174.0373	55
201.048	117
202.056	40
207.1122	25
215.0643	16

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 90
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277607; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
77.0384	62
78.0339	51
79.0542	35
80.0493	80
91.0539	16
97.0106	94
105.0444	19
107.0491	999
119.0603	44
120.0684	31
134.0183	13
135.0269	25
135.0439	158
160.0221	29
161.0296	40
162.0372	17
173.0289	21
174.0368	68
201.0478	55

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 15
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277608; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
425.1526	999

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 30
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277609; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
78.0339	9
97.0106	116
124.0393	11
135.044	130
163.1226	28
207.1127	712
244.1033	8
245.1107	29
272.0975	58
273.1052	51
290.1082	23
291.1163	23
297.1591	10
341.1494	210
353.1036	10
379.1474	32
407.142	78
425.1525	999

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 45
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277610; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
78.0338	20
80.0494	19
97.0107	166
106.029	15
107.049	102
121.0109	10
124.0393	27
135.0441	999
162.0373	20
163.1229	350
164.0582	12
201.0477	38
202.0559	36
207.1128	782
244.1029	109
245.1104	100
272.0977	105
273.1055	49
291.115	16
297.1599	55
341.1493	120
379.1478	34

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 60
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277611; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
78.0339	41
80.0495	96
84.0807	24
97.0107	143
106.0287	26
107.0491	540
119.0603	17
120.0682	26
124.0393	34
135.0441	999
153.1025	13
161.0296	28
161.108	16
162.0373	23
163.123	251
164.058	23
169.0764	13
201.0481	108
202.0558	92
207.1126	158
215.0643	19
244.103	67
245.1105	34
297.1587	21

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 75
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277612; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
77.0385	16
78.0339	53
79.0542	23
80.0495	100
84.081	22
91.054	18
97.0106	107
106.0285	19
107.0491	999
119.0603	32
120.068	41
124.039	19
135.044	513
161.0291	31
162.0372	41
163.1229	73
164.0585	17
174.0371	50
201.0479	139
202.0555	63
207.113	48
215.0627	13
353.1044	15

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 90
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277613; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
77.0385	42
78.0338	53
79.0542	39
80.0494	63
91.0542	20
97.0106	58
105.0447	15
107.0491	999
119.0603	34
120.0682	35
121.0102	7
134.0184	11
135.0264	18
135.044	130
160.0214	22
161.0293	20
162.0372	23
173.0287	10
174.037	74
201.048	59
353.1029	6

NAME: Eprosartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 425.153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
INCHI: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
INCHIKEY: InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N
COLLISIONENERGY: 35
FORMULA: C23H24N2O4S
RETENTIONTIME: 6.3
IONMODE: Positive
Links: MassBank EA277614; CAS 133040-01-4; CHEBI 4814; KEGG C07467; PUBCHEM CID; INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N; CHEMSPIDER 4444504;
Comment: PrecursorMz=425.153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
162.0365	6
163.1229	149
179.1173	7
205.0972	15
207.1127	999
245.1105	89
272.0975	71
273.1054	227
290.1079	30
291.1159	13
297.1589	16
311.1382	24
323.1391	13
341.1492	831
379.1472	50
381.1633	18
389.1312	61
407.1418	557

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277801; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
139.0501	8
156.0773	9
182.0558	562
227.0113	14
255.0431	304
272.0697	727
408.0606	999

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277802; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
156.0769	37
182.0561	999
227.0118	6
255.0433	186
272.0699	383
408.0611	186
453.1189	280

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277803; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
156.0768	58
182.0562	999
227.0117	34
252.9914	9
255.0433	170
272.0698	31
298.0484	16

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277804; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
83.024	28
139.05	18
156.0767	66
157.0607	27
182.056	999
212.0006	22
227.012	64
252.9914	33
255.0431	136

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277805; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
82.0288	9
83.024	265
100.0392	17
105.0451	8
107.0605	10
120.0443	25
121.0284	21
135.0551	14
139.0502	179
148.0392	62
156.0768	121
157.0607	258
161.0347	32
162.0189	13
182.056	999
212.0009	79
227.0113	45
252.9916	18
255.0434	67

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277806; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
65.0386	25
71.0604	55
82.0289	36
83.024	999
92.0496	69
93.0084	36
100.0392	91
105.0447	104
107.06	29
120.0444	174
121.0284	85
135.0551	69
136.0391	34
139.0502	688
148.0394	97
156.0768	89
157.0607	636
161.0349	59
163.0506	45
182.0559	679
212.0006	36

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277807; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
65.0386	79
68.9972	36
71.0603	96
80.0495	33
82.0286	51
83.024	999
92.0495	133
93.0083	93
94.0651	23
100.0391	47
105.0445	100
117.0442	25
120.0446	112
121.0281	67
139.0501	467
157.0605	225
161.0345	37

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277808; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
156.0767	49
182.0559	999
227.0124	9
255.0432	205
272.0696	355
298.0484	13
408.0605	185
453.1182	249

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277809; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
83.0241	6
156.0766	44
182.0559	999
227.0119	31
252.9913	6
255.0432	157
272.0698	35

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277810; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
83.0239	27
139.05	17
156.0767	66
157.0607	25
182.056	999
212.0011	21
227.012	66
252.9912	33
255.0432	131

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277811; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
71.0603	11
83.0239	231
100.0393	19
120.0445	24
121.0282	31
135.0555	21
139.0501	185
148.0393	49
156.0766	102
157.0607	207
161.0343	19
162.0184	11
163.0501	28
182.0559	999
212.0012	61
227.0122	32
252.9914	18
255.0433	72

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277812; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
71.0603	76
81.0447	34
82.0286	33
83.024	999
92.0493	48
100.0392	95
105.0447	79
120.0444	132
121.0283	86
135.0554	73
136.0391	67
139.0502	785
148.039	109
156.0768	82
157.0607	619
161.0352	50
162.0191	39
182.0559	612
212.0002	45
255.0436	31

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277813; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
65.0386	83
68.9971	44
71.0603	85
80.0494	38
81.0446	30
82.0287	53
83.024	999
92.0494	96
93.0083	111
94.0652	25
100.0392	66
105.0446	115
117.0446	30
120.0443	129
121.0283	48
139.0501	472
157.0607	229
182.0561	129

NAME: Foramsulfuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 453.1187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
INCHI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
INCHIKEY: InChIKey=PXDNXJSDGQBLKS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H20N6O7S
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank EA277814; CAS 173159-57-4; PUBCHEM CID; INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N; CHEMSPIDER 9594484;
Comment: PrecursorMz=453.1187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
182.0559	571
227.0116	17
255.0431	303
272.0698	737
408.0606	999

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277901; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
118.0649	9
119.0368	5
120.0443	15
132.0444	23
133.0523	26
134.06	21
149.0471	107
162.055	140
163.0628	161
164.0706	353
191.0816	4
194.0813	999
216.0668	7
280.0646	5
281.047	13
296.0584	795
298.0728	17
324.053	183
328.0838	22
356.0793	673
357.0869	52

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277902; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 20
118.0652	23
119.0369	7
132.0445	30
133.0522	17
134.06	57
149.0472	89
156.0439	5
162.055	174
163.0629	333
164.0707	709
166.0865	15
194.0812	999
216.0645	7
296.0583	336
324.0526	42
328.0832	9
353.1119	4
356.0795	182
357.0859	9
388.1055	313

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277903; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 24
75.0443	8
104.0491	8
105.0574	15
118.0653	46
119.0367	28
120.0449	10
128.0494	9
132.0445	62
133.0522	179
134.0601	113
146.061	7
149.0472	420
162.0551	258
163.063	999
164.0707	649
166.0861	37
174.0551	8
179.0579	17
194.0813	339
261.0892	14
268.0654	7
281.0472	8
296.0586	238
324.0528	37

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277904; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
75.0438	7
91.0543	12
104.0495	21
105.0572	33
106.0651	13
107.0728	8
109.0649	5
116.049	6
118.0653	30
119.0365	50
120.0443	27
128.0494	9
130.0293	7
132.0444	96
133.0522	318
134.0599	86
146.06	17
149.0472	349
151.0635	3
162.055	144
163.0629	999
164.0706	133
166.0862	8
179.0575	16
193.0162	6
194.0814	17
253.0528	11
268.0641	4
296.0582	64
324.0534	5

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277905; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
77.0387	15
91.0543	58
104.0495	151
105.0573	319
106.0651	57
107.073	29
108.0439	7
116.0495	18
117.0574	23
118.0652	56
119.0366	166
120.0444	197
121.0521	7
121.0647	64
123.0674	13
128.0493	23
130.0286	34
132.0444	284
133.0522	837
134.06	98
139.0059	19
146.0604	25
148.0388	29
149.0472	602
151.0631	11
156.0445	6
162.0549	211
163.0628	999
218.0842	20
243.0789	24
253.0524	33
261.0892	15

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277906; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
66.0464	19
77.0386	92
78.0464	42
79.0543	16
91.0413	19
91.0543	135
92.0259	13
92.0496	26
94.0411	16
104.0495	633
105.0573	999
106.0286	41
106.0652	158
107.073	39
108.0443	21
116.0499	30
117.0574	32
118.0651	108
119.0366	396
120.0444	658
121.0647	184
123.0681	38
128.0496	26
130.0283	74
132.0444	685
133.0522	840
134.0238	95
134.06	111
138.011	17
139.0056	59
146.0599	19
148.0394	155
149.0471	596
162.0549	436
163.0629	443
218.0843	37
243.0771	36
253.0528	52

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277907; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 39
53.0386	10
65.0386	41
77.0385	132
78.0339	29
78.0464	106
79.0544	31
91.0416	68
91.0542	132
92.0257	23
92.0495	59
93.0572	13
94.041	16
95.0487	21
104.0494	999
105.0572	620
106.0287	105
106.0651	148
107.073	19
108.0444	31
116.0494	23
117.0571	45
118.065	99
119.0365	358
120.0443	672
121.0646	178
123.0675	17
128.0499	27
130.0286	94
130.0405	43
132.0443	666
133.0522	226
134.0236	201
134.0598	49
139.0058	59
148.0392	116
149.0469	176
162.0549	343
163.0628	63
253.052	20

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277908; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 17
118.065	18
132.0442	28
133.0521	14
134.0598	36
149.047	88
162.0548	182
163.0626	315
164.0705	710
166.0861	11
194.0811	999
216.0651	8
296.0581	327
298.0723	5
324.053	44
328.085	8
356.079	183
388.1049	297

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277909; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 27
75.0441	5
104.0494	12
105.0573	10
106.0651	6
118.0651	42
119.0366	25
120.044	9
128.0494	9
132.0443	59
133.0521	161
134.06	105
146.0602	11
149.0471	393
162.0549	252
163.0628	999
164.0705	605
166.0861	38
174.0548	12
179.0575	12
191.0812	8
193.0162	8
194.081	311
216.0659	12
253.0535	6
261.089	13
296.0582	226
324.0532	33

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277910; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 34
75.0441	4
91.0541	10
104.0494	16
105.0573	36
106.0652	14
107.0732	7
109.0646	6
117.0569	7
118.0651	28
119.0365	46
120.0444	38
121.0649	9
128.0496	6
130.0291	6
132.0444	101
133.0522	307
134.06	78
138.0099	3
146.0601	17
149.0471	360
151.063	6
162.055	129
163.0628	999
164.0705	135
166.0864	10
179.0576	12
194.0813	21
216.0654	3
218.0833	7
253.0529	18
261.0892	17
281.046	3
296.0584	57
324.0523	5

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277911; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 35
75.044	6
77.0386	10
78.0464	9
79.0543	15
91.0542	58
104.0495	159
105.0573	361
106.0651	62
107.0729	24
116.05	15
117.0574	17
118.0652	53
119.0366	183
120.0444	195
121.0648	71
123.0678	22
128.0495	25
130.0285	31
132.0444	320
133.0522	898
134.0239	12
134.0601	89
138.0103	12
146.0601	29
148.0393	24
149.0472	612
151.0623	11
162.055	214
163.0628	999
164.0706	34
204.0814	7
218.0839	32
243.079	18
253.0521	26
296.0582	13

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277912; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 39
77.0386	78
78.0464	41
79.0541	36
91.0414	25
91.0542	127
92.0258	20
92.0495	24
93.0575	17
95.0493	20
103.0415	17
104.0495	701
105.0573	999
106.0288	24
106.0651	144
107.0726	42
108.0443	39
116.0495	39
117.0572	34
118.0651	120
119.0365	379
120.0443	729
121.0648	194
123.0683	25
128.0495	37
130.0286	87
132.0444	747
133.0522	916
134.0237	115
134.06	104
139.0057	67
146.0603	16
148.0393	150
149.0471	597
162.0549	429
163.0627	404
218.0836	33
243.0786	29
253.0523	38
353.1121	17

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277913; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
53.0386	11
65.0386	31
66.0464	20
77.0386	114
78.0338	14
78.0464	78
79.0542	26
91.0416	48
91.0542	153
92.0256	16
92.0494	57
93.0572	18
95.0491	21
103.0417	15
104.0495	999
105.0573	664
106.0287	80
106.0651	134
107.0729	21
108.0442	21
116.0494	14
117.0572	34
118.0651	117
119.0366	403
120.0444	663
121.0521	11
121.0648	167
128.0494	31
130.0288	113
130.0399	44
132.0444	711
133.0522	223
134.0236	173
134.06	67
139.0057	55
148.0394	124
149.0471	178
162.0549	313
163.0627	48
204.081	12
218.0838	32
253.0527	22

NAME: Pyraclostrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.1059
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
INCHI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
INCHIKEY: InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H18ClN3O4
RETENTIONTIME: 13.4
IONMODE: Positive
Links: MassBank EA277914; CAS 175013-18-0; PUBCHEM CID; INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N; CHEMSPIDER 4928348;
Comment: PrecursorMz=388.1059, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
118.0651	7
119.0365	6
120.0443	12
132.0444	16
133.0522	21
134.0601	21
149.0471	106
162.0549	127
163.0628	131
164.0707	316
166.0862	3
194.0813	999
216.0656	8
280.063	5
281.0473	5
296.0584	717
298.0738	13
324.0531	182
328.0842	20
356.0793	636
357.0869	58

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 35
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278001; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 96
103.0544	1
121.0646	4
132.0809	3
137.0597	23
141.0699	2
144.0803	3
145.0644	1
146.06	6
151.0753	3
153.0701	8
155.0856	30
156.0571	2
158.0726	2
158.0963	3
159.0805	18
161.0597	82
162.0915	11
165.0699	44
167.086	5
168.057	2
171.0805	9
172.0517	1
172.0884	5
173.0963	2
174.0676	3
175.0755	46
177.0541	2
178.0857	4
180.102	10
181.0646	21
182.0734	2
183.0805	243
184.0885	2
185.0603	5
186.0681	3
187.0754	110
187.1118	24
191.0855	35
192.1021	15
193.0648	88
193.1012	15
194.0727	13
195.0804	9
197.0959	24
199.0754	135
200.0833	22
201.0695	3
201.091	16
202.0773	1
203.0856	8
205.1013	7
207.0808	16
208.0891	2
209.0599	23
209.0961	20
210.0675	3
211.0755	32
212.0829	3
213.0911	28
215.1066	999
219.0804	36
220.0882	9
221.096	50
222.128	1
223.0752	22
223.1113	3
224.0831	2
225.0909	329
227.1072	5
236.0836	11
237.0912	15
238.099	10
239.0693	2
239.1064	15
240.1387	2
241.0857	31
241.1222	16
243.1015	406
250.0985	15
250.1235	10
251.1067	46
253.1224	72
254.0927	2
254.1179	3
256.132	3
257.1181	3
257.1414	1
265.1221	11
266.1176	25
267.1255	51
269.1173	13
272.1294	3
272.1652	2
280.1343	3
282.149	287
285.135	5

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 15
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278002; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
300.1593	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 30
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278003; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
215.1071	3
243.1015	6
282.1486	3
300.1592	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 45
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278004; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 58
58.0652	10
121.0643	1
137.0596	4
155.0858	2
159.0804	4
161.0598	11
165.0701	4
171.0805	1
174.0679	1
175.0756	5
179.0934	1
181.0648	5
181.1017	1
183.0805	24
185.0603	2
186.0684	1
187.0754	17
187.1118	4
191.0857	3
192.1021	3
193.0648	12
193.1009	1
194.0729	2
195.081	1
197.0961	4
198.0674	1
199.0754	30
200.0834	3
201.0911	3
207.081	1
209.0595	7
209.0958	4
211.0751	5
212.0834	2
213.0913	8
215.1067	98
219.0805	4
220.0888	1
221.0966	6
223.0755	5
225.0909	40
229.1099	1
230.1174	1
236.0831	2
237.0918	2
238.0985	2
241.0858	17
241.1223	3
243.1015	80
251.1067	7
253.1222	7
266.1174	2
267.1254	7
269.1168	4
272.1273	1
282.1489	31
285.1356	2
300.1595	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 60
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278005; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 126
58.0651	82
69.0335	6
71.0491	3
81.0336	4
83.049	3
91.0541	5
93.0698	7
95.0492	3
103.0543	3
121.0648	26
129.0701	5
131.0491	5
132.0807	4
137.0599	57
141.0701	20
143.0491	8
144.0571	29
145.0649	10
146.0606	7
147.0804	4
149.0601	4
151.075	7
152.0623	4
153.0699	53
154.0777	6
155.0856	102
156.0569	15
157.0653	10
158.0727	23
159.0805	89
160.0756	8
161.0598	141
162.0915	5
163.0752	5
164.0699	3
165.07	172
166.0779	13
167.0859	23
168.0571	37
169.0653	15
171.0805	91
172.052	23
172.0885	27
173.06	5
173.0961	14
174.0676	25
175.0754	40
177.0702	9
181.0648	159
181.102	30
182.0728	41
183.0806	280
184.0517	7
184.0884	13
185.0599	40
185.0966	22
186.0676	42
187.0755	151
187.1119	57
189.0918	7
191.0855	54
192.102	26
193.0652	117
193.1012	21
194.0727	79
195.0805	38
196.0878	4
197.0594	12
197.0961	57
198.0676	43
198.104	4
199.0754	399
200.0833	57
201.0911	36
202.0778	4
203.0849	8
205.0644	8
206.0723	3
207.0806	31
208.0885	16
209.0598	94
209.0964	38
210.0678	38
210.1046	7
211.0754	62
212.0832	48
213.0911	108
214.0982	8
215.1067	508
219.0807	36
220.0886	20
221.06	10
221.0959	34
222.104	3
222.128	3
223.0755	71
223.112	6
224.083	10
225.091	307
226.063	3
226.0981	11
227.0702	11
227.1074	8
228.0772	11
228.1019	8
229.1105	4
230.1168	4
236.0838	27
237.091	16
238.098	18
239.1062	16
241.086	209
241.1232	15
243.1017	227
250.1228	16
251.1065	40
252.1012	10
253.1222	27
254.1175	6
266.1178	49
267.1256	37
269.1174	13
272.1279	3
282.1491	71
285.1362	10
300.1599	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 75
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278006; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 140
57.0333	16
58.0651	148
67.0541	13
69.0336	30
71.0493	10
79.0543	28
81.0335	24
83.0491	24
91.0542	51
93.0698	19
95.0491	18
103.0544	41
105.0695	23
107.0488	10
115.054	77
117.0695	16
121.0648	66
122.0364	12
128.0621	90
129.0699	79
131.0492	27
131.0853	19
132.0806	9
137.0597	186
141.0698	237
142.0782	29
143.0494	30
143.0861	21
144.0569	232
145.0646	45
146.0605	9
146.0728	14
147.0801	19
152.0618	85
153.0698	656
154.0778	128
155.0494	57
155.0601	33
155.0855	598
156.057	152
157.0646	78
158.0724	164
159.0439	46
159.0803	245
160.0757	24
161.0596	437
162.0918	9
163.0752	12
164.0712	13
165.0699	999
166.0779	131
167.0856	100
168.057	207
169.0649	93
169.1009	16
170.0726	98
171.0439	49
171.0804	636
172.0519	97
172.0884	132
173.0594	29
173.0965	51
174.0674	93
175.0752	90
177.0701	40
178.0776	92
179.0857	105
180.0566	54
181.0648	777
182.0726	267
183.0434	75
183.0804	487
184.0517	89
184.0882	55
185.0596	284
185.0963	96
186.0676	141
187.0754	244
187.1118	88
189.0702	21
190.0777	59
191.0855	167
193.0656	252
193.101	36
194.0726	326
195.0804	122
196.0525	14
196.0876	19
197.0596	143
197.096	107
198.0675	317
199.0753	866
200.0829	170
201.0555	21
201.0903	52
202.0779	18
203.0857	16
205.0645	41
207.0801	55
208.0517	38
208.0883	57
209.0596	225
209.0963	55
210.0675	214
210.1036	12
211.0753	142
212.0828	160
213.0542	20
213.0909	227
215.1064	392
216.1009	11
218.0719	30
219.0804	82
220.0876	51
220.1115	38
221.0598	61
221.096	43
222.128	15
223.0753	228
224.0831	33
225.0908	360
226.0626	42
226.099	17
227.0698	20
228.0784	18
228.1022	18
235.0759	32
236.0831	60
237.0911	17
238.0983	24
239.0704	15
239.1066	18
241.0859	321
241.1224	17
243.1018	112
250.1226	34
252.102	27
266.1175	100
267.1252	26
282.1477	26

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 90
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278007; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 114
55.0177	13
57.0335	17
58.0651	64
69.0335	15
79.054	18
81.0337	17
83.0489	16
91.0541	66
93.0697	10
94.0412	8
103.0542	54
105.0696	24
107.0493	22
115.0541	183
116.0623	28
117.0697	26
121.0648	36
122.0363	22
127.0547	11
128.062	271
129.0699	144
131.0491	50
137.0595	83
139.0544	19
140.0621	16
141.0697	344
142.0777	61
143.0494	49
144.0568	260
145.0646	50
146.036	41
146.0721	12
151.0539	14
152.062	357
153.0698	903
154.0777	178
155.0492	119
155.0601	68
155.0855	333
156.0569	202
157.0649	98
158.0727	135
159.0439	65
159.0806	80
160.0523	14
160.0755	10
161.0597	279
165.0698	999
166.0776	170
167.0856	65
168.0569	225
169.0649	190
170.0361	27
170.0726	108
171.0443	88
171.0804	471
172.0517	65
172.0884	79
173.0599	30
173.0959	19
174.0678	32
175.0755	30
177.0698	30
178.0778	91
179.0855	82
180.0569	60
180.0935	17
181.0647	578
182.0725	216
183.0437	234
183.0805	174
184.0517	105
184.0888	18
185.0595	236
185.0961	44
186.0672	52
187.0752	57
187.111	13
189.0701	58
190.0775	73
191.0855	87
193.0651	137
194.0725	164
195.0804	88
196.052	19
197.0597	239
197.0965	32
198.0674	240
199.0753	290
200.083	59
202.0774	25
205.0645	40
207.0801	48
208.0518	53
208.088	28
209.0596	119
209.0966	20
210.0677	125
211.0753	73
212.0829	59
213.054	12
213.0905	60
218.0719	16
219.0809	37
220.1118	37
221.0597	50
223.0754	106
224.0828	14
225.0909	74
235.0763	20
236.0839	18
241.0856	44
248.1068	21
266.1166	27

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 15
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278008; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
300.1591	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 30
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278009; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
215.1066	2
225.0904	1
243.1014	5
282.149	3
300.1592	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 45
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278010; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 57
58.0651	9
121.0649	1
137.0597	4
155.0855	2
159.0804	3
161.0597	11
162.091	1
165.07	4
171.0802	2
174.0675	1
175.0753	4
179.0942	1
181.0648	5
181.1014	1
183.0804	22
185.0601	1
187.0753	16
187.1117	4
191.0854	4
192.1019	3
193.0646	12
193.1014	1
194.0728	2
195.0801	1
197.096	4
198.0677	1
199.0754	29
200.0832	3
201.0909	3
207.0802	2
209.0597	6
209.0958	3
211.0752	5
212.0832	2
213.091	8
215.1066	96
219.0803	4
220.0889	1
221.096	5
223.0753	4
225.0909	42
236.0834	2
237.0911	2
238.099	1
239.1068	2
241.0859	18
241.1224	3
243.1015	79
250.123	1
251.1066	8
253.1224	8
266.1172	3
267.1252	6
269.1171	3
282.1488	31
285.1357	1
300.1593	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 60
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278011; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 134
58.0651	81
69.0335	7
79.0543	6
81.0332	3
83.0492	5
91.0541	5
93.07	7
103.0541	5
115.0538	6
121.0648	15
129.0698	5
131.0489	6
137.0596	60
141.0698	17
143.0492	11
144.057	31
144.0806	4
145.0647	11
146.0601	4
149.0592	3
151.075	3
153.0698	57
154.0777	6
155.0854	111
156.0568	8
157.0647	11
158.0724	16
159.0803	102
160.0754	6
161.0596	144
162.0908	6
163.075	8
164.0707	8
165.0698	158
166.0778	16
167.0856	20
168.0569	35
169.0646	13
169.1012	5
170.0725	6
171.0804	99
172.0519	26
172.0881	21
173.0593	4
173.0958	17
174.0672	24
175.0752	33
177.055	6
177.0698	7
177.0778	4
178.0775	7
178.0857	4
179.0854	20
180.1014	6
181.0647	168
181.1012	26
182.0724	38
183.0804	304
184.0517	8
184.0881	14
185.0596	44
185.096	23
186.0675	35
187.0752	157
187.1117	58
189.0907	6
190.0773	6
191.0855	55
192.1018	13
193.0647	117
193.0757	9
193.1011	18
194.0726	83
195.0804	31
196.0877	6
197.0598	13
197.096	57
198.0674	46
198.1035	9
199.0752	393
200.083	61
201.0543	5
201.0908	40
203.0848	7
205.065	5
207.0804	24
208.0883	17
209.0596	92
209.0961	41
210.0674	50
211.0752	54
212.0829	39
213.0909	110
214.0982	6
215.1065	511
218.0718	4
219.0803	42
220.0882	25
221.0599	15
221.0959	42
223.0753	72
223.112	7
224.0834	8
225.0909	319
226.0613	5
226.0983	7
227.0701	7
227.1067	4
228.0773	10
228.1013	6
230.117	3
235.0747	6
236.0829	33
237.091	14
238.0986	18
239.07	4
239.1067	15
241.0858	221
241.122	16
243.1014	235
250.1223	11
251.1064	38
251.1309	7
252.1013	10
253.1221	30
254.0941	4
256.1335	5
266.1174	56
267.125	39
269.1172	13
272.1278	4
282.1488	77
285.1363	13
300.1591	999

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 75
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278012; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 161
55.0177	11
58.0651	127
67.0542	17
69.0334	26
71.0493	8
79.0541	17
81.0335	12
83.0491	20
91.0541	53
93.0698	27
94.0653	7
95.0492	12
103.0542	32
105.0699	15
107.0489	15
115.0541	65
117.0698	15
121.0647	67
128.0619	66
129.07	71
131.0491	25
131.0853	17
132.0809	8
137.0597	169
141.0699	199
142.0776	22
143.049	37
143.0857	22
144.0569	208
144.081	11
145.0647	64
146.0599	11
146.0723	14
147.0807	23
149.0596	17
151.0755	10
152.0621	75
153.0698	615
154.0776	106
155.0491	47
155.0605	29
155.0854	545
156.0569	150
157.0646	72
158.0725	158
158.0961	10
159.0438	50
159.0804	244
160.0521	13
160.0755	17
161.0596	375
162.0908	11
163.0754	8
164.0703	11
165.0698	999
166.0776	133
167.0854	90
168.0568	211
169.0646	96
169.0758	20
169.1012	13
170.0725	82
171.0435	42
171.0804	640
172.0518	96
172.0882	126
173.0598	28
173.0962	43
174.0675	68
175.0753	100
177.0698	37
178.0776	71
179.0854	84
180.0569	32
180.0933	14
181.0647	775
181.1015	63
182.0726	241
183.0439	70
183.0804	489
184.0519	78
184.0883	51
185.0596	234
185.096	84
186.0675	128
187.0752	210
187.1117	81
189.0699	23
189.0915	18
190.0774	57
191.0855	162
192.0566	7
192.1019	11
193.0646	216
193.0761	51
193.1014	24
194.0725	306
195.0803	131
196.0879	21
197.0596	152
197.096	110
198.0674	278
199.0753	782
200.0831	147
201.0548	22
201.0909	53
202.0779	25
203.0853	14
205.0646	30
206.0734	9
207.0802	53
208.052	25
208.088	47
209.0596	170
209.096	65
210.0674	204
210.104	15
211.0752	115
212.083	119
213.054	16
213.0908	220
214.0987	12
215.1065	346
218.0719	17
219.0804	64
220.0882	54
220.1114	35
221.0597	56
221.0962	35
223.0752	197
223.1115	13
224.0827	27
224.1061	7
225.0542	22
225.0909	381
226.0623	33
226.0985	20
227.0703	23
227.1064	8
228.0779	26
228.1026	8
235.0752	24
236.0829	58
237.091	24
238.0992	8
239.0697	9
239.1071	12
241.0858	294
241.1217	18
243.1014	93
248.1072	20
250.1227	33
251.1065	19
252.1019	23
253.1215	12
266.1173	96
267.1252	41
268.1341	11
282.1487	20
285.1353	10
300.1585	170

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 90
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278013; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 137
55.0178	10
57.0334	11
58.0651	63
67.0542	12
69.0335	21
79.0542	20
81.0334	8
83.049	13
91.0542	65
93.0698	11
94.0417	6
94.0649	8
95.0492	12
103.0541	44
105.0699	8
107.0489	17
115.0542	182
116.0623	24
117.0696	13
121.0645	36
122.0362	18
127.054	15
128.062	286
129.0699	156
131.0491	54
131.0852	12
132.0807	11
137.0596	95
139.0541	20
140.0618	10
141.0698	353
142.0776	49
143.0492	49
143.0853	17
144.0569	227
145.0648	56
146.0361	30
146.0726	21
147.0806	12
151.0543	8
152.062	327
153.0697	939
154.0776	175
155.0491	103
155.0603	81
155.0854	350
156.0569	189
157.0647	97
158.0726	150
159.044	70
159.0803	99
160.052	19
160.0752	10
161.0596	270
165.0698	999
166.0777	131
167.0853	72
168.0569	203
169.0647	176
169.0758	18
170.0361	38
170.0724	103
171.0439	74
171.0804	498
172.0518	77
172.0882	67
173.0599	12
173.0957	12
174.0676	33
175.0753	38
177.0699	21
178.0776	104
179.0854	79
180.0567	70
180.094	13
181.0647	566
182.0725	227
183.0439	264
183.0803	147
184.0518	91
184.0883	38
185.0596	209
185.0961	43
186.0673	66
187.0752	73
187.1119	15
189.0699	56
190.0777	61
191.0854	77
192.0568	10
193.0648	126
193.076	16
193.1019	10
194.0725	138
195.0804	76
196.0518	15
196.0886	16
197.0596	223
197.096	27
198.0674	273
199.0753	294
200.083	53
201.0911	10
202.0771	15
203.0862	8
205.0649	42
206.0724	10
207.0802	40
208.052	45
208.0881	22
209.0597	101
209.096	15
210.0674	107
211.0752	63
212.083	43
213.054	14
213.0909	48
215.107	37
218.0728	13
219.0801	39
220.1121	43
221.0599	46
221.0962	12
223.0752	102
225.0546	19
225.0909	89
226.0628	23
227.0696	13
235.0754	19
236.0822	15
239.07	13
241.0856	44
248.1073	20
250.1224	14
252.1021	11
266.1178	27
300.1587	14

NAME: Codeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 35
FORMULA: C18H21NO3
RETENTIONTIME: 2.8
IONMODE: Positive
Links: MassBank EA278014; CAS 76-57-3; PUBCHEM CID; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; CHEMSPIDER 4447447;
Comment: PrecursorMz=300.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 126
121.0647	3
129.0699	1
132.0811	1
137.0597	17
141.07	1
143.0493	2
144.0567	1
144.0809	3
145.065	2
146.06	6
149.0597	1
151.0754	4
152.0615	1
153.0698	7
155.0855	33
156.0568	3
157.0644	1
158.0729	1
158.0961	2
159.0805	19
160.0758	2
161.0597	83
162.0914	7
163.0751	2
165.0699	41
167.0855	5
168.057	3
169.0648	1
171.0803	10
172.0884	4
173.0964	2
174.0676	4
175.0754	48
177.055	2
177.0785	1
178.0864	2
179.0855	4
179.0942	4
180.1018	11
181.0648	20
181.1012	4
182.0728	4
183.0804	265
184.0885	2
185.0596	7
185.0957	2
186.0677	3
187.0753	111
187.1118	23
189.0908	1
191.0855	34
192.1019	16
193.0648	84
193.1014	15
194.0725	14
195.0804	9
197.0961	23
198.0673	1
199.0753	128
200.0831	23
201.0543	1
201.0704	2
201.0909	16
203.0855	9
205.1014	5
206.0725	1
207.0803	17
208.0885	2
209.0598	19
209.0961	15
210.0675	3
211.0753	36
212.0834	3
213.091	27
215.1066	999
216.1011	3
218.0729	2
219.0803	35
220.0881	7
221.096	50
222.1042	5
222.1275	2
223.0754	21
223.1119	5
224.0831	2
224.108	1
225.0909	334
226.0989	2
227.0707	1
227.1066	4
228.0789	1
229.11	3
230.1175	5
235.0752	1
236.0831	11
237.091	14
237.1273	4
238.0988	11
239.0702	2
239.1066	11
240.1382	2
241.0859	27
241.1222	12
242.1176	2
243.1015	411
250.0988	11
250.1223	11
251.1066	45
251.1299	3
252.102	4
253.1223	65
254.1168	2
254.1533	1
256.1334	3
257.1166	5
257.1404	1
265.1224	11
266.1175	25
267.1254	50
268.1339	1
269.1171	17
272.1281	2
272.1648	2
280.133	3
282.1488	300
285.1355	6

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278101; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
184.016	7
212.0337	1
227.0584	999

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278102; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
184.0155	9
227.0584	54
300.1479	999

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278103; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
100.1122	5
184.0159	110
227.0582	999
300.1474	409

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278104; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
100.112	12
183.032	27
184.016	291
212.0345	20
227.0583	999

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278105; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
100.1121	21
126.0098	4
128.0266	3
140.9977	10
148.063	8
156.0211	29
168.0086	11
168.9917	6
183.0319	257
184.016	999
212.0346	259
227.0581	915

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278106; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 27
63.0228	3
72.0807	3
90.0338	19
92.0495	3
93.0573	14
100.1121	19
113.0024	8
126.0105	29
128.0261	18
129.0103	3
140.9975	98
144.0211	10
147.0554	4
148.0632	28
154.0053	20
156.021	65
168.0085	100
168.9925	59
170	19
181.017	5
182.0241	12
183.032	217
184.016	999
187.003	17
211.027	9
212.0346	278
227.0581	188

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278107; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 39
54.0338	12
63.0229	32
65.0385	6
72.0808	6
78.0338	14
82.0289	11
87.9948	9
90.0338	89
92.0493	10
93.0573	53
98.9996	21
100.1121	22
102.0102	6
105.0446	8
108.0444	21
113.0025	38
115.9897	5
120.0444	24
126.0105	109
128.0261	61
129.01	31
140.9976	505
144.021	36
147.055	11
148.0631	62
154.0054	73
156.0211	124
168.0085	423
168.9925	184
170.0003	56
181.0163	9
182.024	33
183.032	142
184.016	999
187.0032	50
211.0268	24
212.0346	215
227.0588	42
300.1467	6

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278108; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
184.0154	10
227.0579	57
300.1474	999

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278109; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
100.1121	7
184.0159	103
212.035	1
227.0583	999
300.1477	439

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278110; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
100.1121	11
183.0318	28
184.016	288
212.0346	20
227.0583	999

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278111; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
93.0571	1
100.1121	28
126.0106	4
128.0263	4
140.9976	11
147.0554	3
148.0632	9
154.0046	3
156.0211	22
168.0084	16
168.9921	8
183.032	263
184.0161	999
211.0273	2
212.0347	254
227.0582	921

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278112; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
63.023	3
72.0809	5
90.0338	16
92.0494	2
93.0573	15
98.9996	2
100.1121	21
102.0098	1
108.0446	3
120.0444	8
126.0105	32
128.0262	21
129.0102	5
140.9975	91
144.021	9
147.0552	5
148.063	26
154.0054	19
156.0211	69
168.0085	96
168.9925	53
170.0003	22
182.0239	9
183.032	209
184.016	999
187.0029	14
211.0266	12
212.0347	263
227.0582	175

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278113; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
54.0338	8
63.0229	21
65.0385	6
72.0807	7
78.0338	9
82.0287	10
87.9947	4
90.0338	89
92.0494	11
93.0572	46
98.9996	11
100.112	16
102.0104	3
105.0447	6
108.0443	24
113.0026	34
115.9897	3
120.0443	25
126.0104	97
128.0261	48
129.0101	18
140.9976	505
144.0209	33
147.0553	10
148.063	63
154.0053	64
156.021	112
168.0085	407
168.9924	206
170.0002	54
181.0162	13
182.024	31
183.0319	131
184.016	999
187.003	41
211.0268	16
212.0346	222
227.0579	20

NAME: Metoclopramide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 300.1473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)Cl
INCHI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
INCHIKEY: InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H22ClN3O2
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA278114; CAS 364-62-5; KEGG C07868; PUBCHEM CID; INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N; CHEMSPIDER 4024;
Comment: PrecursorMz=300.1473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
184.016	7
212.0342	1
227.0582	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 35
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278201; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
116.1069	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 15
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278202; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
205.1908	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 30
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278203; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
116.1067	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 45
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278204; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
116.1067	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 60
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278205; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
116.1064	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 15
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278208; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
205.1909	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 30
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278209; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
116.1068	926
205.1911	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 45
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278210; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
116.1069	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 60
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278211; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
116.1067	999

NAME: Ethambutol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.1911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO
INCHI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
INCHIKEY: InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N
COLLISIONENERGY: 35
FORMULA: C10H24N2O2
RETENTIONTIME: 9.6
IONMODE: Positive
Links: MassBank EA278214; CAS 74-55-5; KEGG C06984; PUBCHEM CID; INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N; CHEMSPIDER 13433;
Comment: PrecursorMz=205.1911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
116.107	999

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 35
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278301; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
147.0803	44
173.0966	21
265.159	50
279.1748	73
289.1584	88
307.1689	342
325.1795	417
343.19	999

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 15
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278302; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
147.0809	125
279.1745	61
289.1597	87
307.1694	320
325.179	587
343.1902	999
361.2007	316

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 30
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278303; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
147.0804	999
265.1596	377
279.1753	424
289.1581	475
307.168	472
343.1896	822

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 45
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278304; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
121.0646	353
147.0802	999
171.0806	447
173.0955	378

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 60
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278305; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
121.0648	425
147.0805	999
171.08	410
173.0964	376

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 75
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278306; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
119.0856	381
121.0645	785
147.0802	999
171.0808	399

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 90
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278307; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
121.0645	999

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 15
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278308; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
147.0802	104
307.1695	200
325.18	282
343.1899	999
361.201	184

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 30
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278309; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
147.0804	999
171.0798	275
173.0956	377
307.1691	286
343.1897	709

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 45
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278310; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
121.0647	309
147.0806	999
171.08	366
173.0959	453

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 60
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278311; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
147.0806	740
171.0802	999

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 75
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278312; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
119.0857	356
121.0648	925
147.0804	999
265.158	319

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 90
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278313; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
121.0648	999

NAME: Prednisolone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 361.201
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N
COLLISIONENERGY: 35
FORMULA: C21H28O5
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA278314; CAS 50-24-8; CHEBI 8378; KEGG C07369; PUBCHEM CID; INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N; CHEMSPIDER 5552;
Comment: PrecursorMz=361.201, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
279.1741	126
307.1689	339
325.1795	425
343.1901	999

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278401; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
55.0541	2
57.0698	3
58.065	44
62.06	48
69.0699	5
71.0855	8
72.0808	37
83.0855	12
85.1011	18
97.1015	10
100.1116	2
184.2058	999
185.2137	55
202.2163	123

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278402; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
202.2163	999

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278403; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
58.0651	23
62.06	4
184.2062	13
202.2165	999

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278404; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
57.0699	10
58.0651	317
62.0601	48
71.0855	6
83.0856	1
85.1011	6
184.206	95
202.2164	999

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278405; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
56.0493	1
57.0699	44
58.0651	999
62.06	125
71.0855	19
72.081	1
85.1011	12
100.112	2
114.1277	3
128.1439	2
170.1903	2
184.2059	129
202.2164	263

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278406; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
57.0698	57
58.0651	999
62.06	94
71.0856	11
72.0806	3
85.1013	2
184.2059	45

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278407; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
57.0698	46
58.0651	999
62.06	57

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278408; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
202.2163	999

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278409; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
58.0651	24
62.06	3
184.2059	12
202.2164	999

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278410; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
56.0493	1
57.0699	9
58.0651	336
62.06	47
71.0854	5
85.1011	6
184.2058	94
202.2163	999

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278411; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
57.0698	42
58.0651	999
62.06	106
71.0854	16
72.0806	3
85.1011	10
114.1275	2
128.1432	3
184.2057	121
202.2164	257

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278412; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
56.0494	2
57.0698	55
58.0651	999
62.06	85
71.0855	11
114.1279	2
184.2057	43
202.2167	8

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278413; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 5
57.0698	51
58.0651	999
62.06	53
72.0808	2
184.2061	16

NAME: DDAO; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C)(CCCCCCCCCC)(C)=O
INCHI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
INCHIKEY: InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H27NO
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA278414; CAS 2605-79-0; PUBCHEM CID; INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N; CHEMSPIDER 56233;
Comment: PrecursorMz=202.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
55.0542	2
58.0651	39
62.06	43
69.0697	3
71.0854	6
72.0807	36
83.0854	11
85.101	12
97.1012	9
170.1905	2
184.2058	999
185.2136	48

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278901; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
72.0807	1
100.1122	88
126.1278	6
144.1385	999
160.1333	8
240.2322	10
254.2477	6

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278902; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
144.1386	17
298.2743	999

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278903; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
72.0807	2
100.1122	54
144.1385	723
298.2742	999

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278904; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
58.0649	3
72.0807	19
100.1121	220
102.0911	3
126.1281	3
144.1383	999
160.1332	5
298.2746	92

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278905; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
58.0652	19
72.0808	85
84.0808	8
86.0964	5
100.1122	635
102.0914	28
116.1072	2
126.1279	16
144.1384	999

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278906; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
58.0651	66
67.0545	2
72.0808	211
84.0809	26
86.0966	12
100.1122	999
102.0915	41
116.1069	4
126.1279	21
144.1384	533
298.2752	3

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278907; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
56.0492	4
58.0651	131
72.0808	299
84.0807	30
86.0964	14
100.1121	999
102.0913	41
126.1277	14
144.1382	162

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278908; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
144.1381	12
298.2741	999

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278909; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
72.0808	3
100.1121	51
144.1384	682
298.2742	999

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278910; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
58.0651	3
72.0808	21
84.0808	1
86.0965	1
100.1121	239
102.0914	3
126.1278	3
144.1384	999
160.1333	4
298.2741	89

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278911; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
57.0699	1
58.065	19
72.0808	82
84.0807	11
86.0964	5
98.0968	1
100.1121	656
102.0913	30
116.1069	3
126.1277	19
144.1383	999
160.1329	4

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278912; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
56.0495	2
57.0699	2
58.0651	66
72.0808	215
84.0809	26
86.0965	7
98.0965	3
100.1122	999
102.0914	46
116.1071	2
126.1278	24
144.1384	554

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278913; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 11
56.0494	5
58.0651	142
67.0543	2
72.0808	319
84.0808	33
86.0964	11
98.0964	5
100.1121	999
102.0913	33
126.1277	11
144.1383	179

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H35N1O2
RETENTIONTIME: 10.1
IONMODE: Positive
Links: MassBank EA278914; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
72.0808	1
100.1121	91
102.0913	1
126.1277	5
144.1384	999
160.1331	7
240.2321	8
254.2476	5

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 35
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280201; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 37
217.1003	21
242.1088	4
243.1167	8
246.1396	9
254.1093	5
255.1184	6
256.1241	45
257.132	32
258.14	141
268.1245	17
270.14	176
271.1481	23
272.1555	86
282.1397	44
296.1564	17
298.1362	3
298.1723	5
300.151	26
308.1558	48
314.1671	32
322.1692	8
334.102	22
350.1332	56
367.1683	60
368.1767	45
376.1489	387
378.1277	29
386.1875	15
400.1488	41
402.1638	246
404.1426	21
404.1978	139
420.175	146
422.1543	200
428.1435	9
446.1541	999
464.1648	647

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 15
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280202; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
482.1751	999

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 30
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280203; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
217.1	15
257.1318	17
258.1399	137
270.14	58
271.1465	17
272.1556	63
282.1388	12
300.1504	44
376.1485	29
385.1788	14
402.1638	9
404.1981	30
422.1542	33
446.1544	30
482.1751	999

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 45
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280204; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 29
151.1222	10
189.0821	90
201.0817	20
203.0978	41
216.0923	11
217.1008	74
230.1087	47
239.0958	10
244.1257	16
246.1392	18
254.1075	20
256.1239	97
257.1325	56
258.14	999
268.125	20
270.1398	303
271.1481	17
272.1556	345
282.1396	110
298.1332	8
298.1723	8
300.1504	513
314.1663	56
344.1771	23
378.1292	48
402.1813	15
404.1978	88
422.1544	35
482.1759	50

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 60
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280205; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 36
109.076	17
122.0401	19
133.0447	167
148.0557	27
149.107	58
151.1227	43
160.056	14
174.0712	50
175.0557	22
189.0822	371
201.0821	79
202.103	38
203.0977	99
215.1099	56
216.0929	92
216.1172	50
217.1007	107
227.0969	45
228.0934	41
229.1128	36
230.1084	139
242.1086	124
243.1164	108
244.1113	59
244.1251	49
254.1089	64
255.1162	106
256.1242	315
257.1322	152
258.14	999
268.125	78
270.1399	492
272.1555	384
282.1395	177
300.1505	548
314.1651	30

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 75
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280206; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 47
108.0812	43
109.076	72
122.0402	160
133.0447	816
147.0607	114
148.056	122
149.1074	210
155.0596	45
160.0556	71
173.0515	40
174.0718	159
175.0561	54
175.0818	50
183.0607	42
186.0711	127
189.0824	226
198.0709	41
199.0776	76
202.1027	163
211.0783	64
214.1009	214
215.0987	66
216.093	168
217.1019	74
225.0823	48
226.0895	121
227.0974	153
228.0933	240
230.1084	271
238.0898	41
240.093	136
241.1015	155
242.1088	944
243.1163	201
244.1254	98
254.109	502
255.1166	286
256.1243	999
257.1311	192
258.1404	627
266.1091	79
268.1243	259
270.1405	460
272.1557	253
282.1385	70
298.1358	65
300.152	189

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 90
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280207; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 45
79.0544	55
107.0605	82
108.0805	55
109.0447	62
119.0605	61
122.0399	285
133.0447	999
133.0767	83
146.0521	181
147.0603	130
148.0558	180
149.1069	75
155.0601	162
160.0548	93
161.0636	91
173.0522	61
174.0711	129
183.0606	88
184.0685	80
185.0635	209
186.0698	243
188.0867	169
198.0712	118
199.0781	158
200.0857	260
201.0826	234
202.1031	73
203.0976	41
211.0779	102
213.0809	142
214.1007	148
216.0938	80
225.0838	86
227.0965	208
228.0937	220
230.109	146
240.0934	212
241.1002	167
242.1087	920
254.1084	597
255.1162	129
256.1244	595
258.14	68
268.1248	188
270.1397	113

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 15
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280208; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
482.1751	999

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 30
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280209; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
217.1015	11
257.1329	8
258.1398	158
270.14	55
272.1556	65
282.14	12
300.15	32
314.1654	11
376.1486	39
404.1982	36
422.1549	35
446.1533	30
464.1634	23
482.1752	999

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 45
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280210; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
189.0821	76
201.0823	23
203.0981	31
217.1008	82
230.1086	35
244.1136	15
244.1249	27
256.1242	103
257.1322	52
258.1399	999
268.1232	16
270.14	321
271.1482	20
272.1556	341
282.1401	91
296.1559	13
298.1315	11
300.1506	537
314.1661	73
344.1767	17
378.1277	48
402.1823	14
404.198	84
422.1543	20
482.1756	45

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 60
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280211; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
133.0449	179
148.0564	39
149.1071	56
174.0717	54
189.0822	314
200.0869	22
201.0818	73
202.1031	44
203.0979	74
214.1024	27
215.1099	45
216.0934	80
216.1173	37
217.101	119
227.0976	31
228.0929	37
230.1086	139
242.1088	153
243.1165	122
244.1128	65
244.1251	54
254.1081	69
255.1164	111
256.1244	357
257.1323	135
258.1399	999
268.1241	67
270.1401	443
272.1557	395
282.1401	195
300.1506	536
314.1659	37

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 75
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280212; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 42
108.0809	72
109.0761	64
122.04	162
133.0447	798
148.0556	88
149.1072	141
160.0554	100
174.0711	130
186.058	58
186.0713	76
187.079	68
189.0824	273
189.9753	55
198.0709	74
200.0867	153
201.0826	160
203.0977	197
214.1024	295
216.0934	131
217.1009	156
226.0895	101
227.0977	184
228.0927	259
229.1131	93
230.109	279
238.0893	71
239.0957	92
241.1004	143
242.1086	872
243.1162	185
244.1116	75
244.1251	72
254.1087	481
255.1165	379
256.1243	999
257.132	122
258.1399	606
268.1248	267
270.1398	468
272.1557	333
282.1394	107
300.1494	148

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 90
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280213; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 41
79.0543	95
107.0601	57
109.0448	72
119.0605	98
122.04	177
133.0448	999
133.0761	67
147.0606	109
148.0557	71
149.1074	107
155.0603	78
160.0556	65
161.0634	139
173.051	101
174.0711	153
183.0603	134
184.068	76
185.0634	242
186.0593	91
186.0712	197
187.079	167
188.087	183
198.0714	95
199.0793	145
200.087	213
201.0821	202
213.0824	192
214.1024	97
215.0969	62
216.0932	121
225.0819	81
227.0976	159
230.1085	150
240.0931	312
242.1087	961
254.1086	657
255.1161	117
256.1244	647
266.109	68
268.1244	100
270.14	152

NAME: Rosuvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 482.1756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
INCHI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
INCHIKEY: InChIKey=BPRHUIZQVSMCRT-YXWZHEERSA-N
COLLISIONENERGY: 35
FORMULA: C22H28FN3O6S
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280214; CAS 287714-41-4; PUBCHEM CID; INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N; CHEMSPIDER 4943566;
Comment: PrecursorMz=482.1756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 35
175.0819	7
189.9759	7
217.1005	16
243.1161	6
246.1396	11
256.1241	44
257.132	39
258.1399	122
268.1244	12
270.1399	170
271.147	13
272.1555	81
282.1397	44
296.1558	8
300.1506	20
308.1555	36
314.1659	35
322.171	11
334.1017	19
350.1333	40
367.1685	57
368.1768	46
376.1486	357
378.1283	33
385.1793	33
386.187	15
400.1483	51
402.1641	242
404.1432	12
404.1977	134
420.1749	122
422.1542	189
428.1429	8
446.154	999
464.1645	683

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280301; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
131.0735	1
166.042	13
167.0258	6
184.0528	999

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280302; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
131.073	2
166.0419	34
167.0258	16
184.0524	400
240.1153	999

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280303; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
57.0698	9
131.0731	15
139.0312	9
166.0419	251
167.0258	109
184.0525	999
240.1141	127

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280304; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
57.0699	37
103.0545	3
130.0653	8
131.073	262
139.0309	131
166.042	999
167.0258	422
184.0524	728

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280305; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
57.0699	61
103.0543	36
130.0653	37
131.0731	999
132.0572	11
139.0311	407
151.0184	9
166.042	714
167.026	285
184.0528	94

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280306; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
57.0699	53
103.0543	139
104.0624	3
130.0652	135
131.073	999
132.0571	12
138.9947	22
139.031	339
148.0761	3
151.0186	24
158.0716	4
166.0418	149
167.0257	44

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280307; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
57.0699	60
77.0387	16
103.0544	334
104.0622	15
130.0653	588
131.0731	999
132.0571	15
138.9948	34
139.005	12
139.0311	238
151.0186	51
166.0419	24
167.0257	7

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280308; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
139.0303	2
166.0419	34
167.0258	17
184.0525	415
240.1152	999

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280309; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
57.0699	7
131.0729	11
139.0309	9
166.042	237
167.0259	97
184.0525	999
240.1149	154

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280310; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
57.0699	37
103.0542	3
130.0653	8
131.073	244
139.031	124
151.0183	2
166.042	999
167.0259	441
184.0524	706
240.1147	5

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280311; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
57.0699	55
103.0542	36
130.0652	41
131.073	999
132.057	10
139.031	419
151.0184	14
158.0717	3
166.0419	706
167.0258	271
184.0521	96

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280312; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
57.0699	48
77.0384	2
103.0543	130
104.0623	4
130.0652	129
131.0731	999
132.057	13
138.9944	22
139.031	347
151.0184	21
158.071	3
166.0419	130
167.0258	46

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280313; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
57.0699	51
77.0386	12
103.0543	337
104.0621	11
130.0653	556
131.073	999
132.057	12
138.9946	32
139.0057	12
139.031	215
148.0757	1
151.0184	48
158.0713	3
166.0419	28
167.0259	7
184.0529	2

NAME: Bupropion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
INCHI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
INCHIKEY: InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H18ClNO
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA280314; CAS 34911-55-2; CHEBI 3219; HMDB HMDB01510; KEGG D07591; PUBCHEM CID; INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N; CHEMSPIDER 431;
Comment: PrecursorMz=240.115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
166.0418	15
167.0258	4
184.0526	999

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280401; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
165.0697	2
178.0775	4
192.081	25
193.0882	4
194.0964	8
206.1081	2
208.1121	13
210.0916	8
218.0964	6
220.0994	8
234.1156	8
235.1231	37
263.1296	999
352.1082	2
413.1627	8
423.1573	984

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280402; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 15
189.0653	3
192.0813	21
194.0962	8
206.1093	3
207.0917	35
208.1129	11
210.0909	7
218.0973	4
235.0976	27
235.1232	51
263.1295	999
338.1051	13
395.1502	12
423.157	408
441.1672	123

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280403; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 33
161.0352	15
178.0779	32
180.0808	49
189.066	56
190.0656	42
191.0455	30
192.0811	194
193.0886	58
194.0966	147
205.0766	9
206.0845	30
206.1089	12
207.0917	502
208.1123	77
210.0915	223
218.0969	56
220.0997	61
233.1079	18
234.1153	46
235.0977	209
235.1231	613
261.1023	8
263.1293	999
337.0956	17
338.106	179
349.1092	40
350.0921	92
352.1087	270
366.1142	8
367.1203	20
380.1399	125
395.1511	200
423.1568	124

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280404; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 45
140.0497	11
152.0618	19
153.07	42
161.0351	73
165.07	181
167.0853	58
173.035	33
175.0495	17
177.0578	17
178.0779	177
179.0848	31
180.0808	337
189.066	81
190.0653	244
191.0456	17
191.0731	73
192.0808	629
193.0887	222
194.0966	416
196.0761	11
205.0755	75
206.0842	222
207.0917	999
208.1123	97
210.0914	534
217.0891	12
218.0962	76
219.0913	50
220.0999	107
234.1153	163
235.0974	41
235.123	422
263.1305	78
308.118	39
309.103	70
310.1091	23
324.1139	18
337.0957	28
338.1049	70
349.1077	49
350.0931	124
352.1085	468
367.121	16
380.1391	19
395.1493	15

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280405; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 50
91.0542	15
115.0541	25
140.0499	60
152.0621	145
153.07	278
161.0345	233
163.0539	64
165.07	936
166.0656	47
166.0773	33
167.0856	107
173.0346	97
175.0509	37
177.0576	134
178.0778	589
179.0459	40
179.0731	98
180.0808	858
189.0656	70
190.0653	780
191.0732	404
192.0802	999
193.0886	385
194.0965	518
196.0758	31
205.0759	324
206.0839	536
207.0917	781
208.0761	26
208.1115	67
210.0914	367
217.0889	65
218.0965	75
219.0919	192
220.1001	100
233.1072	81
234.1154	243
235.1227	139
282.092	36
297.1014	22
308.1173	141
309.1023	130
310.1112	49
322.097	50
324.1135	104
334.0963	38
337.0958	27
350.092	46
351.1018	72
352.1084	178

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280406; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 58
77.0389	37
80.0496	20
91.0544	35
105.0447	48
115.054	11
116.0499	14
117.0444	18
140.0499	40
141.0702	10
152.0622	322
153.07	311
154.0654	27
155.0607	20
161.0347	166
163.0544	61
164.0622	51
165.07	999
166.0652	62
166.0781	49
167.0735	39
167.0854	42
168.0678	28
173.0349	37
176.0625	31
177.0577	229
178.0778	563
179.0454	42
179.0729	157
180.0808	494
183.0679	10
190.0654	810
191.0732	396
192.0798	510
193.0886	228
194.0964	137
196.0759	22
203.072	18
204.0561	14
205.0762	431
206.0839	278
207.0919	169
208.0762	15
210.0917	37
217.0881	49
219.0921	142
220.0995	20
233.1075	61
234.1152	82
254.0954	19
279.0919	36
282.0919	22
306.1046	15
309.1013	50
310.1123	14
321.0871	21
322.0979	28
348.103	20
351.1	27

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280407; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 50
77.0386	56
80.0498	20
90.0338	31
91.0544	31
105.0448	92
115.0543	24
116.0495	20
117.0447	23
139.0548	14
140.0495	82
141.0701	18
152.0622	606
153.0701	202
154.0654	24
155.061	54
161.0346	83
163.0543	122
164.0489	24
164.0622	77
165.07	999
166.0654	57
166.0773	35
167.0731	36
173.0342	16
176.0621	57
177.0577	290
178.0777	537
179.0728	166
180.0808	262
181.0768	16
190.0653	896
191.0729	252
192.0796	328
193.0883	112
194.0963	36
196.0762	16
205.0762	442
206.0841	101
207.0924	38
216.0811	31
217.0885	25
218.0841	21
219.092	111
233.1067	47
254.0965	41
263.133	17
279.0909	36
281.1066	20
293.0948	23
294.0782	23

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280408; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 22
191.0454	4
192.0809	21
193.0888	3
194.0966	7
206.1088	5
207.0766	4
207.0917	42
208.1119	13
210.0912	5
218.0967	4
220.1	9
234.1155	7
235.098	24
235.1231	48
263.1295	999
338.1046	14
350.0913	3
352.1074	3
395.1509	10
413.1619	4
423.1567	435
441.1672	108

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280409; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 36
161.0346	14
167.0859	12
175.0504	5
178.0778	28
179.0855	8
180.0808	57
189.066	42
190.0653	44
191.0451	24
192.0808	200
193.0887	50
194.0965	156
206.0838	26
206.1087	17
207.0764	36
207.0917	556
208.1121	78
210.0913	229
218.0965	51
219.092	14
220.0996	64
233.107	16
234.1151	57
235.0979	208
235.123	632
261.1032	6
263.1292	999
337.0971	17
338.1051	195
349.1087	36
350.0926	105
352.1082	271
367.1193	25
380.1394	133
395.1504	206
423.1564	146

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280410; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 57
140.0494	14
141.0706	6
152.0621	14
153.07	49
161.0346	62
163.0544	17
165.07	165
166.0647	11
167.0725	14
167.0856	58
173.0347	43
175.0504	11
177.0573	12
178.0779	186
179.0451	24
179.0736	14
179.0854	34
180.0808	392
189.0659	103
190.0652	275
191.0453	24
191.073	78
192.0684	53
192.0808	595
193.0887	233
194.0965	470
205.076	65
206.0839	224
206.1096	16
207.0917	999
208.0765	13
208.112	105
210.0914	551
217.088	15
218.0964	100
219.0916	59
220.0995	113
233.1074	37
234.1151	187
235.0977	42
235.123	476
263.1295	88
308.1184	40
309.1025	76
310.1118	19
324.1142	23
337.098	42
338.1049	47
349.1082	71
350.0925	112
351.0999	11
352.1082	457
366.1122	14
367.12	30
380.1393	25
395.151	24
423.1635	11

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280411; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 67
77.0388	13
80.0496	23
115.0541	27
129.0447	21
140.0496	63
145.0397	21
152.0621	156
153.0699	281
161.0346	234
163.0542	53
165.0699	963
166.0652	45
166.0774	31
167.0727	64
167.0857	142
173.0346	95
177.0574	137
177.0696	60
178.0656	70
178.0778	703
179.0452	34
179.073	103
179.0858	43
180.0808	954
181.0763	20
189.066	79
190.0652	826
191.073	460
192.0683	315
192.0808	999
193.0759	21
193.0886	428
194.0965	550
196.0751	23
203.0734	15
205.076	348
206.0839	628
207.0917	856
208.1123	97
210.0913	324
217.0886	78
218.0968	69
219.0917	189
220.0998	95
233.107	81
234.1153	222
235.1229	165
263.1325	26
279.0905	24
282.0918	33
296.1173	22
297.1017	16
306.1024	27
308.0956	30
308.1186	121
309.1025	164
310.1108	49
321.0896	15
322.0969	50
324.1135	119
334.0966	34
337.0969	51
348.101	33
349.1074	43
350.0923	42
351.1004	56
352.1083	153

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280412; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 75
77.0387	38
80.0496	25
90.0337	16
91.0542	23
105.0446	41
117.0449	19
129.0449	14
140.0494	68
145.0399	32
151.0541	54
152.0621	326
153.0699	329
154.0652	19
155.0602	19
161.0347	170
163.0543	80
164.0624	33
165.07	999
166.0651	50
166.0775	48
167.073	42
167.0856	59
168.0574	15
168.0684	28
169.0653	12
173.0346	59
175.0505	11
176.0623	30
177.0573	206
177.0701	47
178.0653	116
178.0778	628
179.0459	19
179.0607	27
179.0731	190
179.0853	13
180.0808	557
181.0761	30
190.0652	776
191.073	419
192.0682	284
192.0808	529
193.0762	21
193.0886	248
194.0965	139
196.0755	21
203.0734	13
205.076	418
206.0839	271
207.0916	160
210.0912	45
216.0813	21
217.0883	38
218.0844	11
218.0971	18
219.0918	118
220.1004	20
233.1078	58
234.1153	69
254.0966	15
263.13	18
279.0914	33
281.1075	21
282.0922	22
293.095	25
294.0789	28
296.1186	19
297.1019	31
307.0861	14
308.0954	27
308.1187	23
309.1028	44
310.1093	15
322.0963	12
351.0998	36

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280413; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 69
77.0387	47
80.0495	22
90.0339	25
91.0542	34
105.0448	103
115.0543	23
117.0448	19
129.0447	21
139.0544	31
140.0497	63
145.0397	10
151.0543	118
152.0622	630
153.07	220
154.0653	32
155.0605	40
161.0347	64
163.0543	135
164.0495	35
164.0621	93
165.07	999
166.0651	68
166.0779	29
167.073	33
167.0858	18
168.0571	42
168.0683	33
169.0649	26
173.0348	12
176.0621	71
177.0574	276
177.07	123
178.0652	127
178.0778	521
179.045	15
179.0604	74
179.073	205
180.0808	240
181.0765	14
183.0674	8
190.0652	960
191.073	243
192.0683	207
192.0808	257
193.0886	103
194.0965	54
196.0757	19
203.073	16
204.0557	11
205.0761	491
206.0839	103
207.092	16
216.0808	17
217.0885	27
218.0836	28
219.0917	87
233.1076	45
234.1154	11
254.0961	23
279.0917	48
281.1069	16
282.0915	12
293.095	20
294.0787	39
296.1182	12
297.1031	12
307.0869	9
308.0952	11
423.1632	16

NAME: Candesartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 441.167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
INCHI: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIKEY: InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C24H20N6O3
RETENTIONTIME: 9.3
IONMODE: Positive
Links: MassBank EA280414; CAS 139481-59-7; CHEBI 3347; KEGG C07468; PUBCHEM CID; INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N; CHEMSPIDER 2445;
Comment: PrecursorMz=441.167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
165.0699	2
178.0772	1
192.0808	17
193.0886	3
194.0964	9
206.1088	2
208.1121	9
210.0914	4
218.0964	3
220.0995	7
234.1155	4
235.123	26
263.1294	999
350.0894	1
395.1501	5
413.1609	7
423.157	975
441.1668	2

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280501; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
193.0649	3
211.0752	1
276.1373	5
305.1761	30
317.176	1
483.2171	2
497.2335	999
498.2375	99

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280502; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
261.1148	1
498.2352	6
515.2444	999

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280503; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
305.1756	10
497.233	71
498.2372	16
515.244	999

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280504; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
193.0648	78
194.0679	3
211.0754	109
262.1217	3
275.129	14
276.137	501
277.1407	27
288.1364	1
289.1448	88
290.1479	4
303.1603	53
305.1759	112
317.1759	54
318.1801	3
453.1724	2
455.187	4
467.1853	16
468.1948	6
471.2549	4
483.2176	3
485.1952	7
497.2339	999
498.237	107
515.2433	414

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280505; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 45
106.0653	2
131.0597	1
133.0282	1
152.0622	4
153.0706	1
155.0856	5
165.0697	9
167.0856	6
183.0807	6
193.065	84
194.0675	3
211.0755	128
212.0786	3
260.1058	3
261.1135	31
262.1212	16
263.1283	1
273.1139	1
275.1291	50
276.1373	999
277.1407	49
287.1297	3
288.1367	9
289.1449	228
290.1484	12
301.1451	3
302.1527	7
303.1605	117
304.164	5
305.176	77
306.1797	4
308.1265	1
317.176	33
318.1803	1
439.1864	1
453.1721	4
455.1862	8
467.1867	26
468.192	3
471.1812	4
473.1957	1
485.1973	19
486.2029	1
497.232	43
498.2374	5

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280506; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 80
79.0543	4
92.049	1
105.0336	3
106.0653	20
115.0541	3
119.0604	2
128.0624	2
129.0704	3
131.0606	5
132.0679	2
133.0285	12
133.0761	6
141.0698	5
143.0601	3
144.068	2
145.0762	4
147.0546	1
151.0536	1
152.0622	33
153.0701	11
155.0598	1
155.0857	27
157.0759	2
158.0836	3
165.0701	78
166.0784	11
167.0859	12
168.0573	7
169.0763	1
170.0712	5
171.0916	3
181.0651	3
183.0807	19
184.0865	1
185.1072	1
193.0651	91
211.0755	106
220.0866	7
221.1052	3
222.1147	4
233.0942	3
234.103	12
235.1099	4
236.1184	1
244.0858	1
247.1097	11
248.1178	3
254.1052	4
259.0976	3
260.1059	29
261.1137	391
262.1209	33
273.1138	13
274.1219	43
275.1292	231
276.1374	999
277.1409	38
279.1013	4
287.1292	28
288.1365	19
289.1449	317
290.1487	14
301.1453	12
302.1521	11
303.1605	146
304.164	7
305.1759	40
317.1761	7
424.1701	1
441.208	3
451.1556	2
452.1612	2
453.1706	4
455.1887	2
465.1689	2
467.1867	19
468.1889	1
471.1819	4
485.1971	12
497.2589	6

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280507; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 101
65.0387	5
77.0386	10
79.0544	26
91.0538	2
92.0496	29
104.0494	10
105.0338	7
105.0447	4
106.0652	93
115.0542	20
116.0496	3
117.0573	3
118.0654	2
119.0606	10
120.0685	3
128.0622	13
129.0447	6
129.0701	16
131.0605	29
132.0687	8
133.0284	21
133.0762	25
139.0546	4
141.0699	16
142.053	3
143.0605	30
144.0684	12
145.0762	19
147.0555	4
151.0538	2
152.0622	74
153.0702	37
154.0779	19
155.0604	13
155.0857	39
156.0685	4
157.0761	20
158.0838	15
165.07	243
167.0862	11
168.0569	22
168.0805	2
169.0761	6
170.0714	21
171.0918	16
176.0581	7
181.0651	7
183.0808	17
184.0876	6
185.1077	4
192.0681	2
193.0653	85
195.0918	8
198.1025	3
206.0839	17
207.0914	25
209.1074	4
211.0754	48
220.0871	54
221.1048	30
222.1145	12
231.0796	13
232.0871	25
233.095	27
234.1028	93
235.1109	6
236.118	9
244.0869	7
247.1093	34
248.1171	17
254.1042	5
259.0978	49
260.1058	165
261.1137	999
262.1201	55
263.1294	4
272.1049	10
273.1134	97
274.1215	152
275.1292	433
276.1371	458
277.1412	19
279.0996	6
286.1209	7
287.1291	86
288.1372	38
289.1449	238
301.1447	22
303.1604	96
305.1762	7
409.1452	4
423.1585	8
424.1665	5
425.1747	10
437.1415	3
439.1904	5
451.1558	8
465.1689	5
469.1667	4
483.1808	8
497.2588	12

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280508; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
498.2371	9
515.2443	999

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280509; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
211.0748	5
305.176	12
497.2336	71
498.2354	7
515.2445	999

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280510; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
193.065	75
194.0682	2
211.0755	117
261.115	5
262.1219	2
275.1292	12
276.1374	534
277.1407	16
288.1371	1
289.1448	90
290.149	3
302.1538	1
303.1605	57
305.1761	120
306.1794	2
317.1761	51
318.18	2
455.1878	2
467.1865	16
468.1931	4
471.2548	3
483.2197	2
485.198	8
486.2069	2
497.2342	999
498.2369	72
515.2441	436

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280511; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 46
106.0653	2
133.0285	2
152.0621	6
153.0702	1
155.0857	6
165.0701	10
166.0778	2
167.0858	5
183.0805	6
193.0651	85
194.0681	3
211.0757	132
212.0789	2
254.1055	1
260.1057	3
261.1137	30
262.1218	17
263.1297	1
273.1141	2
274.1218	8
275.1293	51
276.137	999
277.1407	42
287.1292	6
288.1371	9
289.145	230
290.1484	10
301.1452	2
302.1526	7
303.1606	115
304.1637	5
305.1762	71
306.1801	3
308.1269	1
317.1761	34
318.1796	1
439.1878	1
453.1713	5
455.1865	7
467.1869	29
468.191	3
471.1822	4
473.1983	1
485.1975	20
497.2344	52
498.2384	4

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280512; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 98
79.0544	3
92.0495	2
104.0494	1
105.0336	2
106.0652	22
107.073	1
115.0541	2
119.0605	2
120.0685	1
128.0624	2
129.0701	2
131.0604	7
132.0683	1
133.0285	14
133.0762	10
141.0699	7
143.0604	3
144.0682	3
145.0762	7
146.0839	1
152.0621	31
153.07	12
154.0779	5
155.0604	2
155.0856	34
157.076	4
158.084	5
159.0911	1
165.07	83
166.0778	15
167.0857	14
168.0572	6
170.0715	5
171.0916	4
176.0579	2
181.0648	2
183.0806	20
193.0649	99
194.067	1
206.0836	1
207.0927	2
211.0755	112
212.0786	2
220.087	6
221.1074	5
222.1153	5
233.0951	3
234.1027	12
235.1112	2
236.118	2
246.0898	3
246.1028	7
247.0978	6
247.1108	9
248.1055	1
248.1183	5
254.1048	5
259.0974	5
260.1058	30
261.1137	427
262.1224	28
263.1308	2
272.1054	1
273.1136	16
274.1215	42
275.1293	236
276.1371	999
277.1405	31
279.1002	4
287.1291	36
288.1369	21
289.1448	342
290.1486	8
301.1449	13
302.1526	10
303.1605	153
304.164	3
305.176	46
306.1805	1
308.1262	1
317.176	8
409.1436	1
411.1612	2
425.1762	5
439.1538	3
439.1913	3
441.2068	4
451.1549	2
452.163	1
453.1724	5
455.1873	2
465.1714	2
467.1868	20
468.1912	1
471.1807	4
483.1816	2
485.1972	19
497.233	2

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280513; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 114
65.0386	3
77.0386	7
79.0543	20
91.0542	3
92.0495	32
104.0495	7
105.0336	6
105.0448	6
106.0652	73
107.0728	2
115.0543	23
116.0495	4
117.0574	3
118.0654	3
119.0605	10
120.0682	3
128.0621	14
129.045	7
129.07	17
131.0604	30
132.0684	5
133.0285	22
133.0761	30
139.0541	5
141.0699	18
142.0522	2
143.0604	32
144.0681	13
145.0761	18
146.0845	2
151.0544	4
152.0621	79
153.0699	35
154.0777	15
155.0605	12
155.0856	39
156.0683	6
157.076	18
158.0839	14
159.0915	3
165.07	252
166.0777	24
167.0856	12
168.057	23
168.0809	2
169.0762	9
170.0713	24
171.0917	13
176.0582	6
181.0649	7
183.0803	19
184.0872	5
185.1074	2
192.0683	2
193.0649	87
195.0918	6
198.1028	1
206.0839	20
207.0919	27
209.1073	4
211.0756	44
220.087	59
221.1074	24
222.1033	2
222.1155	9
231.0793	12
232.0872	21
233.0949	23
234.1027	84
235.1115	4
236.1184	10
244.0874	9
246.0901	45
246.1027	29
247.0979	15
247.1105	35
248.1061	9
248.1186	14
254.1052	7
259.0979	51
260.1058	171
261.1137	999
263.13	4
272.1058	9
273.1135	106
274.1214	159
275.1292	457
276.1372	473
277.1399	11
279.1004	6
286.1213	7
287.1291	86
288.1372	33
289.1447	238
290.1481	8
301.1447	18
302.1528	5
303.1605	98
305.176	8
409.1454	2
411.1617	2
423.1605	8
424.1685	3
425.1766	8
437.1388	2
437.1743	2
439.1903	3
441.2056	2
451.1559	9
465.1714	4
469.1649	4
483.1801	4
485.1988	6
497.2351	3

NAME: Telmisartan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 515.2442
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
INCHI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
INCHIKEY: InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C33H30N4O2
RETENTIONTIME: 9.2
IONMODE: Positive
Links: MassBank EA280514; CAS 144701-48-4; CHEBI 9434; KEGG C07710; PUBCHEM CID; INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N; CHEMSPIDER 59391;
Comment: PrecursorMz=515.2442, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
193.065	2
211.0759	1
305.1764	30
306.1796	1
317.1762	1
483.2182	2
497.234	999
498.2376	117

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 35
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280801; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
303.1228	999
321.1335	31

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 15
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280802; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
207.0649	64
275.1275	44
285.1117	7
303.1227	999
321.1332	447

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 30
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280803; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
81.0701	2
109.0652	2
159.0441	5
195.0652	47
207.0652	999
219.0649	2
223.0601	12
259.0959	2
261.1115	7
275.1278	362
285.1122	56
303.1228	548
321.1335	70

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 45
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280804; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
79.054	1
81.0699	7
91.0541	3
97.0644	1
103.054	1
109.0648	4
131.0488	1
135.0808	3
159.0439	59
175.0752	3
177.0546	12
179.0704	1
195.0652	38
207.0651	999
215.1067	4
219.065	5
221.0815	3
223.0603	7
233.0805	1
239.1061	2
241.1234	1
247.0971	2
259.0961	4
261.112	8
275.1277	34
285.1122	26
303.1231	11

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 60
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280805; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
77.0385	2
79.0543	2
81.0699	16
91.0542	52
95.0493	2
103.0542	34
109.0646	3
131.0491	19
135.0805	16
139.0751	2
149.0598	8
159.0439	703
161.0591	5
175.075	11
177.0545	121
179.0703	21
193.0499	3
195.0652	40
207.0652	999
215.1062	12
219.0656	5
221.0818	5
223.0606	6
239.1059	5
257.1166	3
261.1118	4
270.0892	7
275.1283	2
285.1126	6

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 75
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280806; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 41
67.054	1
77.0386	34
79.0542	5
81.0699	12
91.0542	181
93.0699	3
95.0493	3
97.0646	1
102.0464	2
103.0543	154
105.0334	2
105.0447	9
105.0697	3
107.0496	1
109.0648	2
117.0333	7
121.0648	3
131.0491	67
133.0654	3
135.0804	15
136.0518	3
139.0755	3
145.0647	5
147.0443	1
149.0596	15
159.0439	999
161.0595	3
163.0387	1
165.0548	1
175.0753	9
177.0545	147
179.0702	32
185.0963	2
189.0915	2
191.0702	3
192.0419	1
193.0494	3
195.0651	15
207.0652	221
215.1062	4
221.08	2

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 90
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280807; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 40
53.0384	3
65.0385	10
67.0542	3
77.0386	215
79.0543	13
81.0699	13
89.0389	4
91.0542	536
93.0698	8
95.0492	24
102.0464	19
103.0543	611
105.0333	5
105.0448	64
105.0699	13
107.0491	4
108.057	3
115.054	5
117.0336	35
117.0704	3
121.0648	14
128.0618	3
131.0492	147
133.0647	4
135.0806	18
136.0519	9
139.0755	2
142.0783	2
145.0649	14
149.0597	27
159.044	999
161.06	7
163.0394	7
165.0549	6
171.08	2
175.0759	6
177.0546	127
179.0703	39
195.0649	6
207.0652	37

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 15
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280808; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
195.0653	3
207.0652	57
275.1278	42
285.1121	5
303.1227	999
321.1333	446

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 30
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280809; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
81.0699	3
109.0645	1
159.0443	4
177.0549	1
195.0652	46
207.0653	999
219.0654	2
223.0603	10
259.0966	4
261.112	6
275.1279	368
285.1122	52
303.1228	552
321.1334	72

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 45
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280810; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 26
81.0699	5
91.0543	2
103.0542	1
109.0648	3
135.0805	2
159.0441	57
175.0755	2
177.0546	12
179.0703	2
193.0496	1
195.0652	40
207.0652	999
215.1066	4
219.0651	4
221.0805	3
223.06	7
233.0812	1
239.1065	2
241.1226	1
247.0963	2
257.1179	1
259.0964	4
261.1121	7
275.1279	34
285.1121	24
303.1227	12

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 60
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280811; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 42
67.0543	1
77.0387	2
79.0542	2
81.0699	10
91.0542	51
93.0702	1
95.0493	2
103.0543	32
109.0647	3
131.0492	21
135.0806	17
139.0752	1
144.1014	1
145.0649	1
149.0597	5
159.0441	695
161.0595	4
175.0754	10
177.0548	120
179.0702	20
189.0912	1
191.0699	2
192.0408	1
193.0496	5
195.0654	47
207.0653	999
215.1066	8
219.0653	4
221.0809	7
223.0599	6
233.0808	2
239.1068	5
241.1231	2
247.0972	2
255.0643	1
257.117	2
259.0968	1
261.1121	3
267.1012	1
270.0888	6
275.1284	2
285.1128	7

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 75
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280812; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 43
65.0385	2
67.0541	1
77.0386	31
79.0542	4
81.0699	10
91.0542	184
93.0698	1
95.0491	2
102.0466	3
103.0543	157
105.0336	2
105.0448	8
105.0699	3
109.0647	2
117.0335	7
119.0856	2
121.0648	4
131.0492	60
135.0805	15
136.0519	2
139.0754	2
145.0649	5
147.044	2
149.0596	14
159.0441	999
161.0594	3
173.0594	2
175.0754	8
177.0546	144
179.0702	30
185.0959	1
189.0907	2
191.0699	1
192.0425	1
193.0493	3
195.0652	14
207.0653	219
215.1073	2
221.0803	1
239.1055	1
241.0865	2
255.0646	1
270.0892	1

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 90
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280813; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 44
53.0386	4
65.0386	6
67.0542	3
77.0386	207
79.0543	15
81.0699	12
89.0386	2
91.0542	535
93.0699	8
95.0491	17
102.0465	14
103.0543	602
105.0334	5
105.0447	67
105.0698	9
107.0492	4
108.0571	2
115.0544	4
117.0335	33
117.07	2
119.0857	3
121.0647	11
128.062	2
131.0491	137
133.0647	4
135.0805	13
136.052	9
139.0752	2
142.0777	3
145.0648	13
147.0439	3
149.0597	21
159.044	999
161.0597	5
163.0392	5
171.0809	1
173.0605	2
175.0753	4
177.0546	102
179.0702	34
195.0646	4
207.0651	34
215.1059	1
241.0857	4

NAME: Mycophenolic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.1333
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
INCHI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
INCHIKEY: InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N
COLLISIONENERGY: 35
FORMULA: C17H20O6
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280814; CAS 24280-93-1; KEGG D05096; PUBCHEM CID; INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N; CHEMSPIDER 4122;
Comment: PrecursorMz=321.1333, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
275.127	1
303.1227	999
321.1333	29

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 35
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280901; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
167.0415	169
187.0477	999
217.0328	742

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 15
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280902; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
120.9952	134
158.9913	49
187.0476	888
217.0328	999
325.9817	15
431.0678	630

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 30
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280903; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
120.9952	128
123.0354	89
142.9963	23
158.991	171
187.0476	595
217.0328	999

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 45
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280904; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
120.9953	71
123.0353	867
142.9959	105
158.9911	999
161.0066	63
165.046	33
167.0412	85
187.0478	834
217.0326	274

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 60
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280905; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
95.029	23
113.0397	26
123.0353	999
142.9962	88
158.991	293
161.0068	24
165.0455	47
167.0415	116
185.0521	78
187.0475	175
325.9681	11

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 75
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280906; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
95.0291	46
113.0396	34
115.0013	23
123.0353	999
142.9962	76
158.9913	46
165.0455	57
167.0414	146
185.052	82
187.0479	31

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 90
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280907; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
71.0292	18
75.0231	24
95.0292	81
113.0398	59
115.0012	37
118.0526	26
123.0353	999
140.0307	15
142.996	64
165.0459	35
167.0415	108
185.0522	65
187.0465	7

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 15
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280908; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
120.9954	127
123.0353	6
158.991	42
187.0477	828
217.0329	999
431.068	611

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 30
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280909; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
110.062	3
120.9953	145
123.0352	85
139.0061	9
142.9963	23
158.991	179
167.0422	4
187.0477	596
217.0328	999
325.9683	4
431.0675	5

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 45
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280910; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
95.0291	13
110.0623	7
113.0396	26
120.9953	59
123.0352	955
139.0064	10
142.9961	102
158.991	999
161.0066	37
165.0459	27
167.0415	71
185.0521	76
187.0476	833
217.0328	260

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 60
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280911; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
71.0291	4
95.029	21
111.0241	3
113.0396	22
115.0009	6
118.0522	4
123.0352	999
124.0326	4
142.9961	81
158.991	278
161.0065	17
165.0458	43
167.0415	113
185.052	76
187.0476	153
217.0326	4

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 75
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280912; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
71.0292	7
75.0229	8
93.033	3
95.0291	49
111.024	7
113.0397	37
115.0012	16
118.0526	14
123.0353	999
124.0328	5
139.0067	3
140.0305	5
142.9961	84
158.9912	45
161.0066	9
165.0459	48
167.0415	114
185.052	86
187.0477	35
325.9806	6

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 90
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280913; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
71.0291	13
75.0229	26
93.0333	5
95.0291	83
113.0397	49
115.0012	39
118.0525	23
123.0353	999
140.0308	15
142.9961	52
158.9909	10
165.0458	38
167.0416	101
185.0521	59
187.0475	8

NAME: Bicalutamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 431.0683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
INCHI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
INCHIKEY: InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N
COLLISIONENERGY: 35
FORMULA: C18H14F4N2O4S
RETENTIONTIME: 9.9
IONMODE: Positive
Links: MassBank EA280914; CAS 90357-06-5; CHEBI 3090; PUBCHEM CID; INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N; CHEMSPIDER 50614;
Comment: PrecursorMz=431.0683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
120.9955	3
140.031	2
158.991	18
165.046	16
167.0414	153
185.0522	14
187.0477	999
217.0328	852
325.9796	3

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 35
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281001; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
294.1641	2
413.2024	8
422.2125	53
430.1817	5
440.2237	999
448.1919	30
466.2025	749
541.2512	6

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 15
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281002; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
422.2106	10
440.2237	338
466.202	133
559.2603	999

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 30
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281003; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
250.1025	54
276.1173	10
292.1497	200
294.1652	28
318.1645	16
336.1755	9
380.1664	84
404.2021	20
422.2125	123
424.1582	7
430.1791	7
440.2232	999
466.2028	62

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 45
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281004; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 34
79.0542	14
83.0491	9
92.0495	10
120.0444	30
238.1027	83
249.0946	66
250.1027	999
252.1175	16
262.1027	59
264.0821	13
264.1187	15
276.0826	37
276.1183	346
277.1257	15
279.1426	13
280.1504	32
290.1331	27
292.1497	336
294.1285	9
294.1651	33
302.1343	42
306.1287	44
316.1511	12
318.1278	18
318.166	58
320.1443	50
336.1745	22
344.1428	17
362.1553	132
380.1664	114
406.1811	18
422.2135	28
440.2236	48
466.2025	52

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 60
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281005; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 42
77.0388	16
79.0543	19
83.0492	9
92.0496	29
120.0448	21
122.0398	8
133.0446	11
147.0599	5
209.0756	20
222.0844	5
223.092	10
230.0963	23
233.0761	41
234.0835	6
235.0789	33
236.0878	12
237.0945	28
238.1029	101
248.0868	59
249.0949	128
250.1029	999
252.119	20
262.1028	66
263.1102	8
264.0827	49
264.1183	33
274.1019	17
275.1111	15
276.083	35
276.1186	345
277.1256	24
278.1348	16
288.1177	18
290.1342	34
292.1502	45
302.098	18
302.1343	53
303.1409	7
306.1294	41
316.1503	13
320.1063	10
362.1557	37

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 75
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281006; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 49
77.0386	55
79.0543	34
83.0491	44
92.0495	66
95.0487	17
104.0499	37
105.045	12
109.045	22
115.0543	58
117.0577	14
120.0444	28
122.0403	42
128.0627	21
129.0704	28
133.0448	41
147.0598	18
154.0651	62
155.0608	41
172.0559	36
202.0785	36
203.0857	58
209.0767	97
221.0763	38
223.092	40
230.0971	56
233.0763	198
234.0838	18
235.0791	205
236.0875	24
237.0944	78
238.1027	90
248.087	291
249.0949	229
250.1027	999
260.0883	17
261.095	76
262.1024	140
263.1107	47
264.0821	70
264.1189	48
274.1025	64
275.1112	27
276.0822	75
276.1184	416
277.1264	18
288.1175	48
290.1343	29
302.1334	53
362.1533	24

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 90
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281007; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
77.0387	144
79.0546	69
83.0491	55
92.0495	143
103.0543	83
104.0495	116
109.0445	77
115.0546	159
117.0571	60
121.0447	42
122.0398	122
128.0622	107
129.0704	72
133.0448	148
154.0651	248
155.0606	312
159.061	41
167.0724	60
172.056	151
173.0514	134
202.0778	229
203.0855	126
209.076	283
220.0684	197
221.076	100
230.0961	132
233.076	459
235.0794	688
236.0879	110
237.0956	94
238.1024	58
248.087	999
249.0948	301
250.1027	794
260.0862	84
261.0948	243
262.103	237
263.111	61
264.0829	53
274.1027	196
276.1181	349
288.1175	56

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 15
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281008; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
143.061	9
440.2227	360
466.2025	158
559.2597	999

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 30
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281009; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
250.1025	53
252.1181	5
276.1191	17
292.1496	170
294.165	20
318.1657	10
353.2683	4
362.1545	23
380.1659	74
380.202	10
398.1758	31
404.2021	23
422.2127	114
424.1551	9
430.18	10
440.2231	999
448.1916	7
466.203	67

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 45
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281010; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 38
79.0545	8
83.0493	9
92.0495	19
120.0443	27
238.1028	63
249.0951	60
250.1027	999
252.118	27
262.1028	48
264.118	23
276.0825	27
276.1183	385
277.1258	13
278.1334	9
279.1425	14
280.1497	36
290.1325	13
292.1496	359
294.1297	15
294.1648	28
302.134	44
303.1427	9
306.1294	45
316.15	18
318.1286	22
318.1653	47
320.1442	48
336.1766	17
344.1452	16
353.2689	7
362.1551	113
380.1657	106
380.2022	14
398.176	13
406.1829	22
422.2136	26
440.2236	38
466.2022	65

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 60
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281011; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
79.0542	17
83.0491	12
92.0495	33
96.0053	7
115.0538	9
120.0444	28
172.0549	10
209.0761	19
223.0921	11
230.0968	19
233.0762	38
235.0794	34
237.0951	28
238.1025	103
248.087	55
249.0949	134
250.1027	999
252.1184	20
261.0946	26
262.1026	83
264.0821	39
264.1179	27
274.1026	17
275.1116	10
276.0824	49
276.1184	364
277.1266	27
278.1342	9
288.1178	16
290.1341	26
292.1497	52
302.099	10
302.1335	53
306.1288	55
318.164	14
320.1081	9
320.1429	13
362.1551	54

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 75
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281012; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 42
77.0387	66
83.0493	26
92.0496	81
96.0051	16
104.0494	34
115.0542	64
117.0576	26
122.0399	43
129.0696	34
133.0446	50
154.0652	67
155.0605	56
172.0558	51
202.0778	31
203.0856	62
209.076	74
222.0722	34
223.0916	33
230.0958	50
233.0761	176
235.0791	206
236.0874	41
237.0947	45
238.103	86
248.0869	307
249.095	212
250.1027	999
261.0946	91
262.1027	137
263.1097	57
264.0822	71
264.1181	64
274.1026	71
275.1101	34
276.0819	48
276.1184	380
277.1253	26
288.1182	43
290.1344	41
302.1333	40
318.1304	24
353.2739	21

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 90
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281013; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 48
77.0386	221
79.0543	51
83.0492	50
92.0495	195
95.0493	78
103.0542	53
104.0495	61
105.0447	43
109.0448	82
115.0542	196
121.0447	64
122.0401	124
128.0621	114
133.045	176
143.062	45
147.0606	53
154.0652	156
155.0603	162
159.0608	47
167.0731	67
172.0558	143
173.0511	67
202.0775	242
203.0855	118
209.0761	252
220.0686	74
221.076	153
222.0711	67
222.0839	71
223.092	84
230.0965	115
233.076	621
235.0791	724
236.0868	89
237.0948	50
238.1023	52
248.087	999
249.0948	324
250.1026	721
260.0868	108
261.0949	264
262.1027	256
263.1108	86
264.0813	50
274.103	124
275.1106	65
276.1184	332
353.2719	65

NAME: Atorvastatin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 559.2603
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
INCHI: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
INCHIKEY: InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N
COLLISIONENERGY: 35
FORMULA: C33H35FN2O5
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA281014; CAS 134523-03-8; CHEBI 39548; HMDB HMDB05006; KEGG D07474; PUBCHEM CID; INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N; CHEMSPIDER 54810;
Comment: PrecursorMz=559.2603, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
413.2032	5
422.2125	51
430.1812	4
440.2232	999
448.1915	36
466.2022	750
541.2492	8

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281301; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
55.0542	70
83.0854	999
107.07	46

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281302; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
55.0541	290
83.0855	999
107.0701	150

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281303; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
55.0541	211
83.0856	999
89.0595	62

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281304; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
55.0541	274
83.0855	999

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281305; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
55.0543	556
83.0854	999

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281308; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
55.054	123
83.0855	999
107.0702	262

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281309; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
55.0542	254
83.0855	999

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281310; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
55.0542	360
83.0855	999

NAME: Cyclamate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 180.0689
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(CCCCC1)NS(O)(=O)=O
INCHI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
INCHIKEY: InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO3S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA281314; CAS 100-88-9; CHEBI 15964; KEGG C02824; PUBCHEM CID; INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N; CHEMSPIDER 7252;
Comment: PrecursorMz=180.0689, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
83.0855	999
89.0596	66
107.0702	227

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 35
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281401; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
179.0698	24
433.1484	108
451.1587	378
475.1589	221
491.1558	113
541.169	168
559.18	318
577.1907	999
595.2012	911

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 30
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281403; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
137.0596	999
179.0703	623

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 45
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281404; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
137.0597	999
179.0708	104

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 60
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281405; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
122.0356	58
137.0596	999

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 75
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281406; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
137.0597	999

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 90
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281407; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
122.0362	260
137.0595	999
195.9644	158

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 45
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281410; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
137.0597	999

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 60
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281411; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
137.0595	999

NAME: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 613.2127
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
INCHI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N
COLLISIONENERGY: 75
FORMULA: C28H36O15
RETENTIONTIME: 7.2
IONMODE: Positive
Links: MassBank EA281412; CAS 20702-77-6; PUBCHEM CID; INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N; CHEMSPIDER 28072;
Comment: PrecursorMz=613.2127, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
137.0597	999
195.9638	167

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 35
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281501; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
120.0807	37
121.0647	2
128.1434	36
131.0486	2
154.1226	7
172.1334	414
180.102	139
218.0807	2
245.0833	2
259.18	13
260.0915	9
278.1028	5
301.1905	7
319.202	999
333.2175	9
347.1959	9
361.2122	217

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 15
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281502; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
172.1327	14
319.2002	7
379.2229	999

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 30
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281503; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
85.1015	3
102.1279	2
120.0808	55
121.0644	4
128.1435	36
154.1229	7
163.0761	5
172.1334	999
180.102	147
200.0701	3
228.0653	2
259.1806	39
319.2017	313
333.2186	4
361.2121	11
379.223	291

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 45
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281504; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
57.0698	17
70.0289	5
85.1012	39
88.0393	13
91.0543	13
112.1125	12
120.0808	90
121.0654	4
128.1433	16
154.1228	17
172.1334	999
175.0873	4
180.102	44
200.071	3
231.1858	23
245.0827	2
259.1806	170
319.2014	33

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 60
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281505; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
57.0699	85
70.0288	34
85.1012	168
88.0393	86
91.0542	130
103.0544	10
112.1119	32
120.0808	341
121.0649	18
128.1433	14
130.0649	6
130.1225	19
154.1226	31
172.1333	999
175.0874	8
231.1854	46
259.1805	102

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 75
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281506; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
57.0698	297
70.0288	92
85.1012	279
88.0393	228
91.0542	440
103.0542	99
120.0808	999
121.0646	77
130.0653	26
130.1223	23
154.1229	16
172.1332	654
231.1866	28
259.1807	25

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 90
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281507; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
57.0699	291
70.0288	83
85.1009	71
88.0392	126
91.0542	414
93.07	43
103.0542	271
120.0808	999
121.0649	64

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 15
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281508; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
120.0806	1
172.133	12
180.1026	2
319.2012	8
361.211	1
379.2231	999

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 30
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281509; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 20
57.0698	2
85.1012	2
102.1278	4
120.0808	55
121.0649	2
128.1435	33
154.1226	6
163.0759	2
172.1334	999
180.102	130
200.0707	2
259.1806	40
260.0919	4
273.1961	2
278.1018	1
301.1897	3
319.2018	302
333.2175	4
361.2122	8
379.2229	282

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 45
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281510; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
57.0699	14
70.0288	4
85.1012	32
88.0394	16
91.0543	12
112.1121	11
120.0809	94
121.0648	5
128.1434	12
154.1228	21
163.0759	2
172.1335	999
175.0868	3
180.1021	43
200.0709	4
231.1856	22
259.1807	168
319.2014	35

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 60
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281511; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
57.0699	88
70.0288	36
85.1012	147
88.0393	85
91.0542	119
103.0542	13
112.1122	26
120.0808	328
121.0648	21
128.1432	10
130.0649	4
130.1227	12
131.0488	4
154.1225	29
172.1334	999
175.087	7
180.1013	7
231.1855	52
259.1806	85

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 75
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281512; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
57.0699	326
70.0288	87
85.1012	252
88.0393	245
91.0543	383
103.0543	60
112.1122	29
120.0808	999
121.0648	68
130.065	17
130.1226	45
172.1332	629
231.1849	15

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 90
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281513; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
57.0699	305
70.0288	70
85.1012	129
88.0393	142
91.0543	455
93.0698	27
103.0542	234
120.0808	999
121.0648	79
130.0652	31
130.1227	23
172.1332	69

NAME: Neotame; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 379.2227
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
INCHI: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
INCHIKEY: InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N
COLLISIONENERGY: 35
FORMULA: C20H30N2O5
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank EA281514; CAS 165450-17-9; PUBCHEM CID; INCHIKEY HLIAVLHNDJUHFG-HOTGVXAUSA-N; CHEMSPIDER 7986751;
Comment: PrecursorMz=379.2227, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
120.0808	35
121.065	2
128.1434	33
131.0489	1
154.1227	11
163.0754	2
172.1334	435
180.102	155
218.0805	1
228.0659	2
259.1808	10
260.0916	8
273.1966	1
278.1023	3
301.1907	4
319.202	999
333.217	11
347.1964	8
361.2121	204

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 35
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281701; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
91.054	3
108.0808	11
118.0409	1
119.0491	4
122.0966	3
150.0914	28
151.0748	1
182.1178	999
272.1281	12

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 15
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281702; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
304.1546	999

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281703; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
82.065	15
105.0331	9
150.0911	9
182.1176	764
272.1284	11
304.1543	999

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 45
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281704; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 18
77.0387	4
82.0653	107
91.0544	14
93.0336	2
93.0701	5
94.065	3
96.0808	7
105.0336	96
108.0809	25
118.041	6
119.0493	27
122.0966	13
150.0915	72
151.0752	5
154.0863	10
182.1178	999
272.128	13
304.1548	107

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 60
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281705; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 29
65.0386	31
67.0542	6
68.0495	29
70.0653	10
77.0386	43
79.0543	21
81.0699	15
82.0652	501
83.073	50
91.0542	133
93.0335	40
93.07	37
94.065	25
96.0808	37
97.0648	11
105.0335	538
107.0491	6
107.0727	6
108.0809	143
118.0415	19
119.0491	147
122.0965	119
125.0593	18
132.0804	13
135.0683	11
150.0913	229
151.0751	13
154.0862	60
182.1176	999

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 75
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281706; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 34
65.0387	98
67.0545	14
68.0495	107
70.0654	27
77.0387	212
79.0543	82
81.07	44
82.0653	845
83.073	142
84.0441	11
91.0543	342
93.0336	135
93.07	56
94.0652	103
95.0492	27
96.0808	69
97.0648	69
105.0336	999
105.0449	63
107.0731	22
108.0809	179
114.0912	7
117.0571	10
118.0414	30
119.0492	238
120.0806	9
122.0599	10
122.0965	197
125.06	26
132.0809	25
135.068	39
150.0915	158
154.0864	68
182.1177	344

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 90
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281707; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
57.0573	14
65.0386	168
67.0418	23
67.0542	45
68.0495	183
70.0652	50
77.0386	531
79.0542	112
81.0572	13
81.0699	56
82.0652	883
83.073	193
91.0542	441
93.0334	130
93.0697	42
94.0651	173
95.0492	65
96.0807	79
97.0647	79
105.0335	999
105.0447	166
106.0654	13
107.0731	31
108.0807	125
109.065	16
117.0573	15
118.0409	28
119.0491	160
122.0604	15
122.0963	112
123.0805	14
125.0603	15
132.0809	12
135.0681	37
150.0914	47
154.0863	19
182.1178	48

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 15
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281708; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
182.1178	7
304.1545	999

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281709; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
82.0651	15
105.0335	10
108.0808	2
150.0913	7
182.1177	748
272.1281	11
304.1544	999

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 45
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281710; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
65.0385	1
77.0384	2
82.0652	109
91.0542	14
93.0335	3
93.0699	5
94.0652	3
96.0808	9
105.0335	95
108.0808	28
114.0916	1
118.0413	4
119.0492	23
122.0965	19
125.0601	2
132.0807	2
150.0914	69
151.0753	5
154.0864	9
182.1178	999
272.1283	11
304.1545	103

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 60
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281711; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
65.0386	32
67.0541	7
68.0495	28
70.0652	12
77.0387	34
79.0543	20
81.0699	17
82.0652	520
83.073	42
91.0543	125
93.0335	47
93.0699	37
94.0652	24
95.0494	5
96.0808	42
97.0649	18
105.0336	531
107.0494	5
107.0729	4
108.0808	134
109.065	4
118.0415	23
119.0492	177
122.06	7
122.0965	126
123.0804	5
125.0597	16
132.0808	17
135.0679	14
150.0914	242
151.0753	13
154.0863	54
182.1177	999
304.1558	11

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 75
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281712; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
56.0495	6
65.0386	108
67.0542	25
68.0495	109
70.0651	31
77.0386	188
79.0543	83
80.0496	10
81.0699	42
82.0652	866
83.073	146
84.0446	9
91.0542	340
93.0335	124
93.0699	54
94.0651	99
95.0492	15
95.0729	8
96.0808	68
97.0648	73
105.0335	999
105.0444	62
106.0653	8
107.0489	7
107.0729	24
108.0808	170
109.0648	19
117.0575	18
118.0414	45
119.0492	239
122.0599	14
122.0964	194
125.0598	33
132.0809	25
135.0679	37
150.0914	155
154.0863	64
182.1176	308

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 90
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281713; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 41
56.0495	9
57.0573	9
65.0386	139
67.0417	13
67.0542	41
68.0495	184
70.0652	38
77.0386	566
79.0542	106
80.0495	6
81.0572	8
81.0699	45
82.0652	840
83.073	180
84.0444	11
91.0543	418
93.0335	106
93.0699	27
94.0651	155
95.0491	65
95.073	11
96.0807	57
97.0648	85
105.0335	999
105.0447	154
106.0652	6
107.0729	28
108.0808	108
109.0645	6
117.0575	9
118.0413	27
119.0492	141
120.0807	10
122.06	17
122.0964	110
125.0597	12
132.0808	17
135.0679	50
150.0913	35
154.0863	38
182.1175	50

NAME: Cocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.1543
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 35
FORMULA: C17H21NO4
RETENTIONTIME: 5
IONMODE: Positive
Links: MassBank EA281714; CAS 50-36-2; CHEBI 27958; KEGG C01416; PUBCHEM CID; INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N; CHEMSPIDER 10194104;
Comment: PrecursorMz=304.1543, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
91.0542	1
93.0699	1
108.0808	10
118.0414	1
119.0491	4
122.0964	3
150.0914	29
151.0753	2
182.1177	999
272.128	11

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281801; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 15
70.0652	3
110.9997	1
117.0573	2
118.0656	8
119.073	92
140.0263	34
145.0887	6
152.0264	32
154.042	999
160.0997	3
166.042	28
167.0371	8
178.0412	4
180.0576	41
197.0843	57

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281802; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
197.0844	999

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281803; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
119.073	2
154.042	23
195.068	2
197.0843	999

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281804; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
70.0652	4
118.0651	5
119.0731	45
140.0265	3
145.0884	2
152.0267	5
154.042	309
180.0575	11
195.0684	32
197.0843	999

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281805; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
58.065	2
70.0653	18
117.0569	5
118.0651	49
119.073	249
130.0646	2
138.0107	6
140.0261	23
144.0812	4
145.0885	14
152.0261	13
154.0419	999
166.0421	10
167.0364	2
168.0451	4
168.058	5
180.0575	25
195.0685	84
197.0843	630

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281806; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
70.0652	27
77.0387	4
91.0545	13
92.0624	6
104.0496	13
110.9999	4
117.0577	13
118.0652	218
119.0731	469
120.0804	6
126.0104	3
130.0653	9
132.0814	4
138.0106	14
139.0055	4
140.0263	56
144.081	6
145.0888	13
152.0263	10
154.042	999
166.0418	26
167.0372	6
168.058	4
180.0579	12
195.0685	47
197.084	103

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281807; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
56.0495	8
58.0652	9
70.0651	31
77.0386	20
91.0542	71
92.0621	34
98.9997	8
104.0494	75
105.0445	6
110.9996	18
112.0074	27
113.0156	6
117.0574	49
118.0652	910
119.0729	883
120.0807	8
126.0105	21
127.0183	18
130.0651	20
132.0813	7
138.0105	43
139.0057	45
140.0261	140
144.0805	21
145.0886	12
152.026	20
154.0417	999
160.0994	6
166.0416	39
180.0581	4
195.0686	14

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281808; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
154.0413	2
197.0842	999

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281809; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
119.0729	2
154.042	26
195.0685	3
197.0842	999

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281810; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
70.0651	5
118.065	4
119.073	44
140.026	2
145.0887	2
152.0261	5
154.0419	313
168.0579	1
180.0575	11
195.0685	35
197.0842	999

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281811; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
58.0651	3
70.0652	20
91.0541	2
117.0572	5
118.0651	55
119.073	263
120.0808	2
130.0649	1
138.0104	4
140.0261	25
144.0811	5
145.0886	12
151.0186	1
152.0261	12
154.0419	999
160.0997	1
162.1151	1
166.0418	10
167.0371	2
168.0445	2
168.0573	4
180.0575	28
195.0684	86
197.0842	631

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281812; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 32
56.0494	3
58.0651	5
70.0652	24
91.0542	16
92.062	8
104.0494	18
110.9992	3
112.0073	4
117.0573	20
118.0652	221
119.073	475
120.081	4
126.0105	6
127.0181	3
130.0652	8
132.0808	2
138.0105	13
139.0058	4
140.0262	59
144.0808	10
145.0886	11
152.0261	11
154.0419	999
160.0994	3
166.0418	24
167.0371	4
168.0445	2
168.0572	5
178.042	2
180.0576	11
195.0685	41
197.0837	106

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281813; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
56.0495	5
58.0651	8
70.0651	26
77.0386	19
91.0542	57
92.062	31
98.9995	6
104.0495	76
105.0446	2
110.9997	14
112.0075	21
113.0152	3
117.0573	57
118.0652	860
119.073	844
120.0808	13
126.0105	20
127.0183	14
130.0651	15
132.0808	5
138.0105	38
139.0058	51
140.0262	124
144.0808	20
145.0886	7
151.0185	2
152.0261	13
154.0419	999
160.0999	4
166.0418	40
167.037	4
168.0452	4
168.0574	5
178.0421	3
180.057	4
195.0685	12
197.0841	15

NAME: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 197.084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(Cl)cccc1N1CCNCC1
INCHI: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
INCHIKEY: InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H13ClN2
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA281814; CAS 6640-24-0; CHEBI 10588; KEGG C11738; PUBCHEM CID; INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N; CHEMSPIDER 1314;
Comment: PrecursorMz=197.084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 17
70.0652	3
117.0572	2
118.0653	12
119.073	75
140.0262	38
145.0887	6
152.0262	28
154.0419	999
160.0996	3
162.1149	1
166.0418	28
167.0371	6
168.0448	1
178.0419	4
180.0575	35
195.0681	1
197.0841	24

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281901; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
70.0651	2
119.073	2
170.078	2
174.0526	18
186.0527	17
188.0684	999
200.0684	49
201.0634	8
211.1043	68
212.0688	5
214.084	29

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281902; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
188.0693	7
231.1106	999

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281903; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
188.0681	22
229.094	2
231.1106	999

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281904; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
70.0652	7
119.0729	3
188.0682	430
211.1057	5
214.0836	13
229.0946	44
231.1104	999

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281905; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 19
58.0652	2
70.0652	23
117.0572	3
118.0651	4
119.073	44
141.0513	2
148.0564	8
166.0461	8
168.062	23
172.0366	6
174.0528	21
186.0526	22
188.0683	999
200.0685	14
201.063	3
211.1054	4
214.084	14
229.0949	54
231.1103	335

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281906; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
56.0496	5
58.0652	2
70.0651	19
104.0494	5
117.0575	8
118.0652	43
119.073	140
121.0449	7
127.0355	27
128.0494	7
140.0302	3
141.0511	26
145.0257	15
148.0558	64
151.0353	8
160.0365	13
161.0447	3
162.0528	8
166.0462	39
168.0619	78
172.0369	22
174.0526	54
186.0526	46
187.0597	5
188.0682	999
200.0682	32
201.0643	3
214.0841	5
229.0943	17
231.1111	47

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281907; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 33
56.0493	8
58.065	8
70.0653	20
91.054	15
92.0624	8
93.0573	11
104.0496	41
117.0574	41
118.0652	301
119.073	352
121.0449	29
127.0355	144
128.0494	43
129.0443	9
140.0307	29
141.0511	94
142.0464	12
145.026	156
146.0339	10
148.0558	216
151.0354	40
160.0371	48
161.0446	38
162.0528	32
166.0463	126
168.062	201
171.0417	10
172.0369	62
173.032	35
174.0525	119
186.0527	99
188.0683	999
200.0681	19

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281908; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
188.0693	2
231.1106	999

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281909; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
188.0682	18
229.0944	3
231.1106	999

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281910; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
70.0652	7
119.0732	3
168.0622	2
172.0366	1
174.0526	3
186.0525	6
188.0683	378
200.0682	2
202.0837	1
211.1041	6
214.084	8
229.0949	38
231.1107	999

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281911; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
56.0495	3
58.0651	2
70.0652	22
119.073	39
127.0354	2
141.051	4
148.0554	9
162.0532	1
166.0463	12
168.0619	23
172.0367	9
174.0527	20
186.0526	20
188.0684	999
200.0683	15
201.0641	2
202.084	5
211.1043	6
214.0839	16
229.0949	59
231.1108	334

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281912; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 34
56.0494	4
58.0651	6
70.0652	20
104.0495	5
117.0573	10
118.0652	41
119.073	138
121.0447	7
127.0354	27
128.0494	8
140.0307	4
141.0511	24
145.026	14
148.0557	58
151.0353	8
160.037	13
161.0449	7
162.0524	7
166.0464	37
168.062	73
171.0414	3
172.0369	22
173.0319	6
174.0525	53
186.0526	40
187.0599	5
188.0684	999
200.0682	23
201.0639	5
202.0842	4
212.0676	2
214.084	9
229.0947	15
231.1105	33

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281913; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 34
56.0495	6
58.0651	8
70.0651	24
91.0542	17
92.062	5
93.0572	6
104.0495	35
117.0573	42
118.0652	289
119.073	332
121.0448	29
127.0354	136
128.0495	36
129.0448	7
140.0307	25
141.0511	88
142.0465	7
145.026	135
146.0338	10
148.0557	190
151.0353	35
160.0368	41
161.0446	36
162.0525	22
166.0463	108
168.0619	178
171.0417	11
172.0369	62
173.0322	24
174.0525	125
186.0526	96
187.0605	18
188.0683	999
200.0683	23

NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1104
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
INCHI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
INCHIKEY: InChIKey=KKIMDKMETPPURN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H13F3N2
RETENTIONTIME: 5.9
IONMODE: Positive
Links: MassBank EA281914; CAS 15532-75-9; PUBCHEM CID; INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N; CHEMSPIDER 4145;
Comment: PrecursorMz=231.1104, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
70.0651	1
119.0731	2
166.0464	4
168.0616	1
170.0775	4
172.0372	2
173.0457	1
174.0526	15
186.0526	17
188.0683	999
200.0682	44
201.0634	9
211.1042	64
212.0683	5
214.0838	30
231.1093	1

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282001; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
56.0495	22
68.0497	4
85.0761	656
91.0543	937
99.0914	4
134.0964	9
177.1388	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282002; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
85.0763	3
91.0538	18
177.1388	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282003; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
85.076	19
91.0541	70
177.1387	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282004; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
56.0495	7
65.0385	2
85.0761	107
91.0543	640
177.1389	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282005; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
56.0495	7
65.0385	4
85.076	104
91.0543	999
177.1387	247

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282006; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
56.0495	6
65.0385	6
85.076	50
91.0543	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282007; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
56.0495	5
65.0386	11
85.0761	22
91.0544	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282008; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
85.076	1
91.0539	14
177.1388	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282009; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
85.076	14
91.0542	71
177.1387	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282010; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
56.0495	6
65.0387	2
85.0761	110
91.0543	635
134.0964	1
177.1388	999

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282011; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
56.0495	8
65.0386	4
85.0761	102
91.0543	999
177.1387	251

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282012; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 5
56.0495	5
65.0386	4
85.0761	51
91.0543	999
177.1385	27

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282013; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
56.0494	5
65.0386	12
68.0494	1
85.076	25
91.0543	999
177.1394	4

NAME: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 177.1386
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CCN1)Cc1ccccc1
INCHI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
INCHIKEY: InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H16N2
RETENTIONTIME: 1.2
IONMODE: Positive
Links: MassBank EA282014; CAS 2759-28-6; PUBCHEM CID; INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N; CHEMSPIDER 68493;
Comment: PrecursorMz=177.1386, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
56.0494	18
68.0494	4
85.0761	693
91.0543	996
99.0916	4
134.0965	8
177.1387	999

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282101; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 18
84.0809	11
91.0543	143
103.0542	7
105.07	158
115.0541	9
117.07	206
129.07	10
141.0701	18
155.0857	120
178.0776	12
179.0855	23
191.0857	120
193.101	7
204.0941	2
205.1013	25
207.1171	17
218.1089	18
233.1328	999

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282102; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
91.054	2
105.0695	2
278.1904	999

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282103; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
58.065	3
84.0808	9
91.0542	55
105.0698	39
117.0698	56
141.0693	2
155.0855	15
178.0774	4
179.0853	5
191.0854	29
205.1009	6
207.117	3
218.1092	4
233.1325	264
278.1905	999

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282104; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
58.0651	37
84.0808	151
85.0889	12
91.0542	540
105.0699	549
115.0542	8
117.0699	546
129.0699	88
141.0701	25
155.0855	203
178.0778	81
179.0855	122
191.0856	414
192.0934	25
193.1012	60
204.0934	63
205.1012	211
207.1168	37
218.1091	214
231.1169	20
233.1325	999
278.1896	492

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282105; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
58.065	48
84.0808	239
85.0885	14
91.0542	999
103.0543	34
105.0699	971
115.054	66
117.0698	904
129.0699	248
141.0696	72
153.0696	22
155.0855	379
178.0775	198
179.0854	284
190.0783	14
191.0854	742
192.0932	115
193.1011	138
203.0854	199
204.0932	261
205.101	517
207.1174	28
217.1017	61
218.1089	598
231.1166	38
233.1323	346

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282106; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
58.0651	49
70.0651	26
72.0807	9
77.0385	17
79.0543	40
84.0808	175
85.0888	18
91.0543	999
103.0543	70
105.0699	875
115.0542	165
117.0699	818
128.0622	35
129.07	298
141.0699	116
142.0782	21
153.0701	58
154.0778	39
155.0603	35
155.0855	243
165.07	30
178.0778	294
179.0855	283
189.0693	24
190.0777	116
191.0856	761
192.0932	139
193.1014	66
202.0775	47
203.0855	537
204.0935	293
205.1012	298
216.0931	35
217.1013	232
218.1091	408
231.1178	21

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282107; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
58.0651	48
65.0387	16
70.0651	34
77.0386	56
79.0543	113
84.0808	131
91.0542	999
103.0543	123
105.0699	627
115.0542	385
117.0699	608
128.062	143
129.0699	247
141.0699	114
142.0781	12
152.0619	16
153.0699	86
154.0777	53
155.0603	97
155.0854	105
165.07	93
178.0777	496
179.0855	186
189.0698	91
190.0776	225
191.0855	685
192.0931	110
193.1007	28
202.0778	186
203.0854	734
204.0932	228
205.1011	117
215.0857	70
216.0933	46
217.1011	371
218.109	148
231.1158	13

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282108; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
91.0545	1
117.07	1
191.0852	1
202.0787	1
233.133	5
278.1906	999

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282109; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
58.0651	4
84.0807	10
91.0542	50
105.0699	51
117.0698	57
129.07	3
141.0697	2
155.0854	18
178.0774	3
179.0855	6
191.0855	31
193.1008	2
205.101	6
207.1161	2
218.1091	5
233.1325	284
278.1904	999

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282110; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
58.0651	35
72.0809	3
84.0808	136
85.0886	11
91.0542	528
103.0543	6
105.0699	558
115.0542	7
117.0699	551
129.0699	78
141.0699	34
155.0855	207
178.0777	80
179.0855	104
191.0856	385
192.0933	20
193.1012	56
203.0851	14
204.0934	63
205.1012	196
207.1168	43
218.109	214
231.1171	18
233.1326	999
278.1898	522

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282111; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
58.0651	45
70.0651	24
72.0808	8
79.0542	19
84.0808	235
85.0886	23
91.0542	999
103.0543	29
105.0699	925
115.0542	58
117.0699	897
129.0699	235
141.0699	81
153.0699	23
154.077	7
155.0855	352
165.0694	12
178.0777	223
179.0855	238
190.0775	21
191.0855	765
192.0933	94
193.1012	110
203.0856	160
204.0934	211
205.1012	493
207.1169	32
215.0863	6
216.093	19
217.1016	42
218.109	605
231.1166	36
233.1324	323

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282112; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
58.0651	51
70.0652	24
77.0387	16
79.0542	44
84.0807	178
85.0885	25
91.0542	999
103.0542	67
105.0699	862
115.0542	180
117.0699	806
128.0621	38
129.0698	281
141.0698	100
142.0773	9
153.0698	51
154.0777	32
155.0605	37
155.0854	242
165.0696	31
167.0858	10
178.0776	309
179.0855	287
189.07	20
190.0776	119
191.0855	812
192.0932	153
193.1012	79
202.0778	44
203.0855	507
204.0933	334
205.1011	305
215.0856	19
216.0935	33
217.1011	237
218.1089	443
231.117	12

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282113; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 40
58.0651	46
65.0386	8
70.0651	33
72.0805	6
77.0386	46
79.0542	87
84.0808	109
85.0886	9
91.0543	999
103.0542	138
105.0699	603
115.0542	376
117.0699	594
128.0621	131
129.0699	266
141.0699	133
142.0776	17
152.062	14
153.0699	81
154.0777	37
155.0604	82
155.0855	106
165.0699	98
167.0852	7
178.0777	519
179.0855	183
189.0699	112
190.0777	207
191.0856	699
192.0933	105
193.1013	26
202.0778	167
203.0856	716
204.0933	241
205.1012	100
215.0855	66
216.0935	36
217.1012	372
218.109	144
233.1329	5

NAME: Amitriptyline; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H23N
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA282114; CAS 50-48-6; CHEBI 2666; KEGG D07448; PUBCHEM CID; INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N; CHEMSPIDER 2075;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
84.0807	16
91.0542	159
103.0542	3
105.0699	178
115.0542	6
117.0699	215
129.0699	8
141.0698	16
155.0855	118
178.0776	11
179.0855	24
191.0855	136
193.101	8
204.0937	2
205.1012	25
207.1167	16
217.1012	1
218.1089	19
231.1166	2
233.1326	999
278.1913	2

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282201; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
91.0543	445
119.0857	999
136.1122	222

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282202; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
91.0543	804
119.0856	999
136.1122	935

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282203; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
91.0543	999
119.0856	377
136.1122	163

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282204; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
65.0387	2
91.0544	999
119.0855	135
136.1118	18

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282205; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
65.0385	3
91.0543	999
119.0854	36

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282206; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
65.0384	4
91.0544	999

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282207; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
65.0386	7
91.0543	999

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282208; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
91.0543	798
119.0856	999
136.1122	969

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282209; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
65.0386	2
91.0543	999
119.0856	395
136.1122	170

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282210; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
65.0386	2
91.0543	999
119.0856	135
136.1122	16

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282211; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 4
65.0386	3
91.0543	999
119.0856	36
136.1116	1

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282212; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
65.0386	3
79.054	1
91.0543	999
119.0858	10

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282213; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 5
65.0386	6
79.0542	1
89.0388	1
91.0543	999
119.0861	3

NAME: Amphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1(ccccc1)CC(N)C
INCHI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
INCHIKEY: InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C9H13N
RETENTIONTIME: 3.5
IONMODE: Positive
Links: MassBank EA282214; CAS 300-62-9; CHEBI 2679; KEGG D07445; PUBCHEM CID; INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N; CHEMSPIDER 13852819;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
91.0543	442
119.0856	999
136.1122	138

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282301; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
91.0543	5
93.07	3
105.0336	1
108.0807	2
119.0491	12
122.0966	4
124.112	17
150.0913	31
168.1021	999
272.128	59

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282302; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
105.0325	4
290.1388	999

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282303; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
82.0651	7
93.0699	2
105.0332	25
122.096	2
124.1119	14
150.0912	10
168.1019	542
272.1281	37
290.1386	999

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282304; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
76.0392	2
77.0386	7
82.0652	67
83.0733	4
91.0543	12
93.0699	14
94.065	2
96.0806	5
100.0757	12
105.0335	212
108.0807	5
119.0492	25
122.0964	17
124.1122	43
140.0705	3
140.1071	5
150.0914	67
168.1021	999
272.1282	52
290.1387	168

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282305; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 30
67.0543	17
68.0495	13
77.0386	51
79.0541	4
81.0699	9
82.0652	241
83.0491	9
83.073	43
84.0807	11
91.0542	108
93.0333	10
93.0699	51
94.065	21
95.0489	4
96.0808	34
100.0757	39
105.0336	816
107.0733	5
108.0807	29
109.0647	6
119.0492	120
122.0964	97
124.112	72
132.0807	18
135.0676	15
140.071	15
140.1068	5
150.0914	154
168.102	999
272.1281	10

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282306; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 31
56.0494	5
57.0572	7
65.0388	13
67.0542	52
68.0494	56
77.0386	185
79.054	10
81.0698	12
82.0651	288
83.0492	24
83.073	110
84.0808	13
91.0542	181
93.0331	7
93.0697	52
94.0651	42
95.0492	21
96.0807	42
100.0757	39
105.0335	999
107.0731	12
108.0806	28
117.0572	8
119.0491	119
122.0963	97
124.1119	45
132.0806	19
135.0678	33
140.0703	15
150.0912	66
168.1018	273

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282307; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
57.0574	13
65.0384	30
67.0542	94
68.0494	87
70.0652	9
77.0386	501
79.0542	18
81.0699	18
82.0651	326
83.049	31
83.073	135
84.0807	9
91.0542	285
93.0698	43
94.065	67
95.049	51
96.0806	50
100.0756	31
105.0334	999
105.0446	143
107.0729	15
108.0808	31
109.0649	8
117.0576	14
119.0493	68
122.0963	51
124.1118	27
132.0813	11
135.0677	29
140.07	14
150.0911	23
168.1021	52

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282308; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
105.0322	3
168.1021	14
290.1388	999

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282309; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
82.065	8
93.0699	2
105.0333	24
124.112	12
150.0918	5
168.1019	563
272.128	38
290.1386	999

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282310; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
76.0393	3
77.0386	10
82.0651	63
84.0806	2
91.0542	15
93.0699	15
94.0651	2
96.0808	6
100.0756	12
105.0335	214
108.0811	3
119.0491	23
122.0964	13
124.1121	39
132.0805	3
140.1068	5
150.0913	58
168.1019	999
272.1278	43
290.1387	161

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282311; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
65.0386	5
67.0543	19
68.0495	18
77.0386	61
79.0541	5
81.0698	16
82.0652	243
83.0492	8
83.073	46
84.0807	12
91.0542	108
93.0699	57
94.065	21
96.0807	32
100.0756	43
105.0335	879
108.0807	24
109.0651	8
119.0492	130
122.0964	89
124.1121	80
132.0808	23
135.068	13
140.0705	24
150.0914	152
168.1019	999
272.1284	7

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282312; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 31
57.0575	7
65.0385	15
67.0542	66
68.0495	55
77.0386	141
79.0542	11
81.0698	16
82.0651	277
83.0492	26
83.073	92
84.0809	13
91.0542	204
93.0334	11
93.0699	49
94.065	32
95.0491	17
96.0808	31
100.0757	28
105.0335	999
105.0444	51
107.0731	11
108.0807	31
117.0572	9
119.0491	127
122.0964	93
124.112	48
132.0808	14
135.0678	38
140.0706	16
150.0913	66
168.1018	272

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282313; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 30
56.0494	8
57.0573	16
65.0386	34
67.0542	90
68.0495	97
70.065	7
77.0386	495
79.0542	17
81.0699	32
82.0652	346
83.0491	47
83.073	149
91.0542	262
93.0699	45
94.0652	44
95.0492	58
96.0807	29
100.0757	34
105.0335	999
105.0447	131
107.073	18
108.0808	25
117.0573	9
119.0492	66
122.0964	55
124.1121	26
135.0678	32
140.0706	17
150.0914	19
168.1017	58

NAME: Benzoylecgonine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 290.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
INCHI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
INCHIKEY: InChIKey=GVGYEFKIHJTNQZ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H19NO4
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282314; CAS 519-09-5; PUBCHEM CID; INCHIKEY GVGYEFKIHJTNQZ-UHFFFAOYSA-N; CHEMSPIDER 2250;
Comment: PrecursorMz=290.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
91.0542	2
93.0699	3
100.0754	1
108.0807	2
119.0491	11
122.0963	3
124.1121	14
150.0912	22
168.1019	999
272.1279	51

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 35
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282401; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
121.0647	22
135.0803	3
147.0804	134
150.1272	2
159.0804	37
171.0803	12
173.096	26
199.1124	6
213.1275	208
215.1432	999
229.1594	6
241.1587	22

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 15
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282402; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
272.201	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 30
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282403; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
215.1429	8
272.2011	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 45
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282404; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
121.0649	7
147.0804	34
159.0805	12
171.0796	5
199.1116	2
213.1273	81
215.1428	196
241.159	6
272.2009	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 60
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282405; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
58.0654	4
79.0546	5
81.0699	11
91.0543	9
93.0697	4
121.0648	102
132.0568	19
135.0803	25
144.0564	8
145.0646	9
147.0805	519
159.0804	160
161.0963	16
171.0804	164
173.096	155
185.0964	5
187.1126	7
198.1038	45
199.1119	37
213.1275	813
215.143	820
241.1582	28
272.2008	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 75
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282406; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 34
67.0542	10
69.0698	17
81.0699	29
91.0541	40
93.0697	16
95.0858	20
117.0694	7
121.0647	224
132.0568	64
135.0804	87
141.0697	8
144.0567	44
145.0647	38
147.0804	999
158.0724	45
159.0804	317
160.0875	11
161.0964	35
171.0804	958
172.0888	6
173.096	350
181.1007	30
182.1092	11
184.0879	13
185.0957	31
187.1117	9
198.1039	262
199.1115	64
200.1196	18
211.112	8
213.1274	959
215.1427	433
241.1586	14
272.2003	161

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 90
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282407; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 54
67.0543	9
69.0699	16
77.0386	5
79.0541	8
81.0697	15
91.0542	81
105.0698	16
107.0492	10
115.0541	20
116.062	8
117.0698	18
119.0854	19
121.0648	136
128.062	40
129.0697	14
131.0489	7
132.0572	49
135.0805	50
141.0699	34
142.0784	6
143.0858	6
144.0569	63
145.0647	36
146.0723	10
147.0804	443
153.0695	10
154.0779	8
155.0602	10
155.0851	11
156.0568	30
157.0647	13
158.0726	72
159.0804	153
160.0879	7
161.0962	21
165.0696	9
166.0776	18
170.0725	34
171.0805	999
172.0883	13
173.096	145
181.101	23
182.1093	12
183.0807	16
184.0881	16
185.0962	28
187.1113	6
197.0953	8
198.1039	191
199.1117	17
200.1199	6
209.1073	12
213.1272	197
215.1439	43

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 15
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282408; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
171.0804	2
272.2008	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 30
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282409; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
171.0806	1
213.1269	1
215.1429	7
272.2008	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 45
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282410; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
121.0648	6
132.0569	1
147.0803	35
159.0802	11
171.0805	4
173.096	6
199.1114	3
213.1273	79
215.1431	197
241.1583	5
257.1782	1
272.201	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 60
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282411; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
58.0652	3
69.07	4
79.054	3
81.0698	7
91.0541	5
93.0699	3
95.0854	4
121.0647	103
132.0569	13
135.0804	30
144.0568	6
145.0649	8
147.0804	486
158.072	6
159.0803	148
161.0958	9
171.0804	170
173.096	145
185.0962	9
187.1119	6
198.1038	48
199.1117	37
200.1196	5
213.1274	756
215.1431	794
241.1586	31
272.201	999

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 75
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282412; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 46
67.0542	10
69.0698	22
79.0543	9
81.0699	27
91.0542	61
93.0699	10
95.0855	14
107.0493	5
107.0854	5
115.0543	4
119.0856	13
121.0648	233
128.0619	5
129.0697	7
132.057	61
135.0804	92
141.0694	13
144.057	51
145.0648	37
146.0726	5
147.0805	999
157.0648	6
158.0725	44
159.0804	331
160.0884	14
161.096	38
166.078	9
170.0728	12
171.0805	960
172.0879	8
173.096	344
174.1034	7
181.1012	25
182.1089	11
184.0882	15
185.0959	29
187.1118	19
198.1039	276
199.1117	50
200.1194	18
209.1067	8
211.1123	6
213.1274	992
215.143	451
241.1584	12
272.2011	202

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 90
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282413; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 60
67.0542	9
69.0699	16
77.0385	4
79.0541	6
81.0699	14
91.0542	79
93.0698	4
95.0855	8
105.0698	9
107.0491	12
107.0854	3
115.0542	15
116.062	5
117.0699	18
119.0854	12
121.0647	135
128.0619	38
129.0698	10
131.0492	6
132.0569	43
135.0804	51
141.0698	32
142.0776	5
143.0854	11
144.0569	60
145.0647	26
146.0724	9
147.0804	473
153.0699	9
154.0776	10
155.0602	7
155.0854	3
156.0569	25
157.0647	13
158.0725	81
159.0804	155
160.0882	7
161.096	25
165.0698	11
166.0776	17
170.0725	33
171.0804	999
172.0882	12
173.096	168
174.1039	3
181.101	24
182.1088	15
183.0803	13
184.0881	14
185.0959	26
187.1117	7
197.096	8
198.1038	178
199.1115	15
200.1196	6
209.1072	10
211.1114	4
213.1273	198
215.1429	37
272.1999	6

NAME: Dextromethorphan; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 272.2009
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N
COLLISIONENERGY: 35
FORMULA: C18H25NO
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA282414; CAS 125-71-3; KEGG D03742; PUBCHEM CID; INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N; CHEMSPIDER 13109865;
Comment: PrecursorMz=272.2009, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
121.0648	18
132.0564	1
135.0804	4
147.0804	148
159.0804	37
171.0804	16
173.096	26
187.1117	1
199.1117	7
213.1275	212
215.1431	999
229.1585	4
241.1585	19

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 35
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282501; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
118.0648	1
172.1113	3
186.1281	2
200.1432	15
201.1511	9
219.1042	1
234.1277	177
236.1433	1
248.1438	25
249.1515	999
250.1593	8
263.1663	5

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 15
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282502; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
278.1905	999

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 30
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282503; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
234.1277	2
278.1905	999

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 45
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282504; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
186.1277	3
200.1432	8
201.1511	13
234.1276	60
236.1426	2
248.1436	6
249.1513	168
250.1588	1
278.1907	999

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 60
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282505; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
58.0651	4
91.0542	8
98.0963	5
105.0699	6
118.065	3
129.07	10
143.0855	4
158.0963	5
171.1044	9
172.1121	28
186.1277	169
200.1433	66
201.1512	98
207.1048	23
208.1118	6
219.1039	5
220.1112	5
221.1203	4
233.121	7
234.1278	999
236.1436	9
248.1434	64
249.1512	527
278.1906	664

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 75
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282506; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
58.0649	3
70.0651	7
91.0541	21
98.0966	5
103.0546	2
105.0698	12
115.0545	5
117.0697	4
118.0651	7
128.0622	3
129.0699	13
143.0849	2
144.0811	3
157.0887	13
158.0964	43
165.0703	2
170.0962	6
171.1042	30
172.1121	43
178.0778	2
186.1277	378
191.0856	3
200.1433	44
201.1513	46
203.0861	3
206.0967	8
207.1043	45
208.1112	4
219.1041	67
220.1121	9
221.1199	3
232.111	3
233.1198	15
234.1278	999
235.1353	2
248.1433	60
249.1511	90
262.1591	5

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 90
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282507; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
58.0651	7
70.065	9
91.0542	80
103.0543	25
105.07	20
115.0543	45
117.0698	14
118.0652	31
124.1122	11
128.062	21
129.0699	40
132.0805	9
143.073	20
144.0814	15
156.081	24
157.0886	181
158.0964	346
165.0697	11
170.0965	61
171.1043	73
172.1121	76
178.0779	33
186.1278	661
191.0854	24
200.1434	53
202.0783	15
203.0853	13
206.0963	43
207.1043	86
218.0967	69
219.1043	464
220.112	26
232.1124	27
233.1197	58
234.1277	999
248.1434	62
249.1513	17
262.1597	10

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 15
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282508; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
234.1287	3
278.1904	999

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 30
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282509; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
278.1905	999

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 45
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282510; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
172.1114	1
186.1274	4
200.1434	9
201.1511	16
207.1043	1
234.1277	67
236.143	1
248.1433	4
249.1512	174
263.166	1
278.1904	999

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 60
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282511; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 26
58.065	3
91.0542	9
105.0698	8
118.065	3
129.0698	8
143.0856	2
171.1043	7
172.1119	30
186.1276	181
200.1432	63
201.151	98
207.1042	26
208.1122	3
217.088	3
221.1198	3
233.1205	4
234.1277	999
235.1351	5
236.1431	9
237.1511	3
248.1432	58
249.1511	536
250.1591	4
262.1585	9
263.1667	4
278.19	634

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 75
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282512; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 48
58.0651	3
70.0651	4
91.0542	16
103.0542	4
105.0698	12
115.0541	7
117.0696	4
118.065	8
124.1124	4
128.0619	2
129.0698	10
131.0852	2
143.0731	2
143.0852	2
144.0804	4
156.0806	5
157.0885	15
158.0963	47
170.0961	7
171.1042	29
172.112	48
178.078	4
184.1119	2
186.1277	385
192.0932	4
193.0885	5
193.1008	6
200.1433	42
201.1511	44
204.0931	1
205.101	4
206.0967	6
207.1042	46
208.1119	5
217.1019	2
218.0967	5
219.1041	67
220.1121	12
221.1201	4
232.1123	3
233.1199	10
234.1278	999
235.1361	1
236.1443	2
248.1432	63
249.1511	96
262.1581	6
278.1914	67

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 90
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282513; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 48
58.0651	6
70.0651	13
91.0542	70
103.0542	25
105.0698	18
115.0542	49
117.0698	11
118.0651	23
124.1121	6
128.062	17
129.0698	27
131.0855	4
132.0807	7
143.0728	16
144.0807	12
156.0808	24
157.0886	173
158.0964	323
165.0697	7
170.0964	46
171.1042	69
172.112	63
178.0777	22
184.1119	3
186.1277	625
191.0854	14
192.0935	5
193.0887	10
193.1012	15
200.1434	47
201.1511	12
202.0773	4
203.0856	8
204.0931	9
205.1012	6
206.0964	43
207.1042	65
217.0888	3
217.1013	8
218.0964	60
219.1043	441
220.112	19
232.1122	19
233.1198	47
234.1278	999
248.1433	56
249.1511	13
262.1588	8

NAME: EDDP; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1903
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
INCHI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
INCHIKEY: InChIKey=AJRJPORIQGYFMT-RMOCHZDMNA-N
COLLISIONENERGY: 35
FORMULA: C20H23N
RETENTIONTIME: 6.5
IONMODE: Positive
Links: MassBank EA282514; CAS 30223-73-5; KEGG C16659; PUBCHEM CID; INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N; CHEMSPIDER 4509491;
Comment: PrecursorMz=278.1903, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
172.1121	2
186.1275	2
200.1434	14
201.1512	9
234.1279	194
235.1353	4
236.1436	1
237.1515	1
248.1435	26
249.1514	999
250.1589	10
263.1667	7

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282601; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
125.0151	30
152.0261	33
179.0622	61
185.1196	1
189.0462	1
207.0571	280
220.0888	999

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282602; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
125.0147	8
179.0624	5
207.057	23
220.0884	19
238.0995	999

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282603; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
67.0542	13
125.0152	171
152.026	24
163.0309	19
165.01	3
179.0622	220
189.0466	18
207.0572	393
220.0887	299
238.0996	999

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282604; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 22
67.0543	76
125.0153	999
138.9945	10
141.0101	31
143.0859	7
144.0932	6
149.0152	6
151.0309	52
152.026	75
153.0699	16
154.0778	23
156.0927	5
163.0309	195
165.01	45
165.0464	37
179.0622	748
185.1206	11
189.0465	137
191.0616	9
207.057	446
220.0886	521
238.0997	188

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282605; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 31
67.0543	47
115.0541	6
125.0153	999
128.0622	16
129.07	13
130.0775	11
138.9941	9
141.0102	38
142.0773	2
143.0855	12
144.0933	27
149.0151	20
151.0309	84
152.0261	57
153.0697	25
154.0778	44
155.0602	11
156.0936	17
157.0887	9
163.0309	178
165.0101	47
165.0465	40
172.0877	6
177.0469	3
179.0622	181
185.1197	4
189.0466	50
191.0629	8
192.0577	5
207.0571	39
220.0888	98

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282606; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
67.0543	23
89.0388	2
115.0543	20
116.062	27
125.0153	999
127.054	4
128.062	48
129.0699	39
130.0779	28
137.0155	4
138.9946	7
141.0102	35
141.0703	2
142.0775	7
143.0855	10
144.0562	4
144.0934	27
149.0152	14
151.0309	76
152.0262	48
152.0623	7
153.07	29
154.0778	45
155.0602	22
156.0937	11
157.0888	10
163.0309	101
165.0102	52
165.0466	22
172.0874	4
176.0381	2
179.062	19
189.0463	10
192.0574	2
207.0575	5
220.0893	9

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282607; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 40
67.0542	18
77.0386	8
89.0387	12
90.0463	2
99	6
105.0445	3
113.0153	4
115.0542	51
116.062	77
125.0153	999
127.0542	3
128.062	78
129.0698	68
130.0777	36
137.0151	5
138.9946	9
139.0054	7
139.0304	3
141.0101	30
141.0699	10
142.078	5
143.0602	6
143.0852	5
144.0558	6
144.0936	14
149.0153	16
151.0308	42
152.0262	35
152.0618	14
153.0697	32
154.0777	35
155.0604	29
155.0862	4
156.0935	4
157.0886	10
162.0223	2
163.0309	47
165.0102	47
165.0462	7
179.062	2

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282608; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
125.0149	10
179.062	5
207.0572	20
220.0886	23
238.0995	999

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282609; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
67.0542	9
125.0153	166
138.995	1
141.0098	1
151.0306	2
152.0261	18
154.0775	1
163.031	17
165.0102	4
179.0623	207
189.0467	21
207.0573	382
220.0889	299
238.0997	999

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282610; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
67.0542	82
115.0538	3
125.0153	999
138.9948	9
141.0101	31
144.0933	9
149.0152	8
151.0308	45
152.0261	82
153.0698	15
154.042	3
154.0777	21
157.0886	3
163.0309	181
165.0101	47
165.0465	34
177.0465	8
179.0623	720
185.1193	8
189.0465	128
191.0622	11
192.0572	3
207.0572	443
220.0887	522
238.0988	139

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282611; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 37
67.0542	41
113.0152	3
115.0544	6
116.0621	4
125.0153	999
128.0621	18
129.0698	13
130.0777	9
138.9945	10
139.0316	2
141.0102	32
142.0775	3
143.0855	15
144.0934	28
149.0153	15
151.031	81
152.0261	60
153.0699	26
154.0419	4
154.0777	42
155.0604	11
155.0853	3
156.0934	15
157.0887	7
163.0309	158
165.0102	43
165.0466	31
172.0885	5
177.0469	4
179.0622	170
184.1119	2
185.1199	3
189.0466	45
191.0622	7
192.0572	5
207.0573	38
220.0887	90

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282612; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 43
67.0542	23
77.0385	2
89.0385	4
113.0153	3
115.0542	22
116.062	25
125.0153	999
127.0541	3
128.062	50
129.0698	34
130.0777	27
138.9944	9
139.0054	2
139.0307	2
141.0102	33
141.0701	5
142.0778	4
143.0607	4
143.0855	9
144.0567	2
144.0933	30
145.0657	1
149.0152	15
150.0233	4
151.0309	74
152.0261	52
152.062	5
153.0699	34
154.0417	5
154.0776	51
155.0604	23
155.0854	3
156.0933	16
157.0885	10
163.0309	99
165.0102	49
165.0466	21
172.0884	4
179.0622	26
184.1123	2
189.0467	9
207.0567	4
220.0889	9

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282613; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 44
67.0542	14
77.0386	7
89.0386	15
90.0464	1
98.9997	6
105.0449	2
113.0152	3
115.0542	43
116.0621	67
125.0153	999
127.0542	3
128.0621	80
129.0699	65
130.0777	37
137.0152	4
138.9946	6
139.0058	5
139.0309	3
141.0102	28
141.0699	9
142.0777	5
143.0605	4
143.0855	4
144.0569	5
144.0934	11
145.0647	2
149.0152	15
150.0231	4
151.0309	36
152.0261	30
152.0621	14
153.0699	31
154.0777	35
155.0604	30
155.0854	1
156.0934	5
157.0886	8
162.023	2
163.0309	41
165.0102	46
165.0466	6
176.0389	1
179.0627	3
184.1119	1

NAME: Ketamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 238.0993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
INCHI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
INCHIKEY: InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H16ClNO
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA282614; CAS 6740-88-1; KEGG C07525; PUBCHEM CID; INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N; CHEMSPIDER 3689;
Comment: PrecursorMz=238.0993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
125.0153	25
152.0262	34
163.031	2
165.0101	1
179.0623	63
189.0464	1
207.0574	297
220.089	999

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282701; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
147.0806	48
160.1123	999
178.1225	60

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282702; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
147.0806	16
160.1123	372
178.1228	999

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282703; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
58.065	2
115.0497	1
119.0854	7
145.0886	25
147.0805	61
160.1123	999
178.1229	449

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282704; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
58.0652	4
91.0541	1
119.0856	44
129.0696	3
144.0808	7
145.0887	277
147.0805	58
160.1123	999
178.122	41

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282705; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
58.0652	7
91.0543	12
117.0701	7
119.0856	174
129.0701	5
130.065	6
131.0859	4
144.0809	48
145.0888	999
147.0805	34
158.097	5
159.1048	4
160.1123	756

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282706; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
58.0652	9
91.0544	43
93.0699	6
103.0544	5
104.0622	2
105.0701	3
116.0624	3
117.07	30
119.0857	208
129.0701	6
130.0653	26
131.0861	3
144.0811	223
145.0888	999
147.08	4
158.0967	5
159.104	7
160.1124	214

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282707; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
58.0652	17
77.0384	6
79.0544	7
91.0543	151
93.07	19
103.0543	29
104.0621	16
105.0698	6
115.0538	9
116.0622	11
117.07	90
119.0856	247
128.0625	4
129.0701	7
130.0651	76
131.0603	3
131.0858	5
144.081	756
145.0887	999
158.0967	13
159.1043	6
160.1127	75

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282708; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
119.049	1
119.0852	1
142.0648	1
144.081	3
147.0804	14
158.0968	1
160.1122	379
178.1228	999

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282709; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
58.0651	1
119.0855	9
145.0886	26
147.0805	58
160.1122	999
178.1228	443

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282710; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
58.0652	4
119.0856	49
129.0699	2
130.0647	1
144.0805	3
145.0887	294
147.0805	63
158.0957	1
160.1122	999
178.1226	49

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282711; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
58.0651	8
91.0542	9
93.07	2
117.0699	8
119.0856	175
129.0699	6
130.065	8
131.0856	5
144.0808	50
145.0887	999
147.0804	28
158.0964	5
159.1045	4
160.1122	785

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282712; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
58.0652	7
77.0386	1
79.0544	2
91.0543	42
93.0699	6
103.0543	3
104.0622	3
105.0698	1
115.0541	1
116.062	4
117.0699	27
119.0856	208
128.062	2
129.0698	7
130.0652	23
131.0728	2
131.0857	4
144.0809	220
145.0887	999
147.0804	4
158.0965	7
159.1043	6
160.1121	212

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282713; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
58.0651	13
77.0386	6
79.0542	6
91.0543	153
93.0699	16
103.0542	21
104.0621	16
105.0699	7
115.0543	10
116.0621	10
117.0699	76
119.0492	13
119.0856	245
128.0622	5
129.0699	7
130.0652	79
131.0603	3
131.073	2
131.0855	4
142.0658	1
144.0809	772
145.0886	999
147.081	1
158.0963	11
159.1042	4
160.1121	59

NAME: Mephedrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 178.1226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Cc1ccc(cc1)C(=O)C(C)NC
INCHI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
INCHIKEY: InChIKey=YELGFTGWJGBAQU-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C11H15NO
RETENTIONTIME: 4.3
IONMODE: Positive
Links: MassBank EA282714; CAS 1189805-46-6; CHEBI 59331; PUBCHEM CID; INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N; CHEMSPIDER 21485694;
Comment: PrecursorMz=178.1226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
144.0804	1
145.0881	1
147.0805	44
160.1122	999
178.1227	21

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282801; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
265.1588	999

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282802; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
105.0331	3
265.1585	189
310.217	999

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282803; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
57.0332	4
91.0544	6
105.0334	55
105.0699	8
159.1169	19
161.0965	1
187.1117	10
195.1169	8
219.1167	16
223.1117	44
247.1481	35
265.1588	999
310.2163	107

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282804; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 27
57.0335	34
77.0387	36
91.0543	154
105.0336	999
105.0701	130
117.07	89
129.0699	33
131.0855	15
143.0857	24
145.0653	13
145.1007	9
147.0802	10
159.0795	13
159.117	127
167.0856	11
169.1006	14
187.1117	59
195.117	202
204.0931	9
205.1011	41
207.1166	32
218.1091	47
219.1169	304
223.112	435
236.12	22
247.1484	144
265.1589	675

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282805; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
57.0335	19
77.0387	42
91.0542	222
105.0335	999
105.0699	113
115.0545	10
117.0698	156
129.0699	57
131.0849	17
143.0855	16
145.0646	25
145.1009	7
147.0805	11
159.079	8
159.1169	33
167.0853	51
169.1013	11
191.0857	13
194.0725	22
195.08	10
195.1168	97
203.0846	9
204.093	75
205.1013	42
217.101	13
218.1087	69
219.1167	147
223.1114	69
224.1193	13
232.1246	15
236.1202	21
247.1469	7

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282806; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
57.0334	19
77.0386	152
91.0542	301
95.0491	14
103.0543	10
105.0335	999
105.07	106
107.049	9
115.0542	32
117.0699	214
128.0619	12
129.0698	63
131.0856	21
141.0701	12
143.0849	12
145.0648	19
147.0804	9
155.0598	5
158.0726	8
159.0802	8
166.0783	7
167.0856	85
169.102	5
178.0775	18
179.0853	16
190.0777	8
191.0857	23
192.093	7
194.0724	55
195.0809	8
203.0856	51
204.0934	164
205.102	22
217.1011	42
218.1088	70
219.1169	37
221.0954	13
236.1189	6

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282807; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 36
53.0386	19
57.0334	11
77.0386	430
79.0541	20
91.0542	466
95.0491	52
103.0543	36
105.0335	999
105.0447	140
105.0699	151
107.0496	11
115.0542	103
117.0698	226
128.062	58
129.0699	74
131.0861	17
141.0699	33
145.0647	20
152.0622	30
154.0772	10
155.0603	35
165.0695	73
166.0775	30
167.0854	89
178.077	32
179.0864	16
190.077	14
191.0855	32
194.0725	91
202.0777	42
203.0855	135
204.0933	155
205.1017	15
217.101	101
218.1082	34
219.1173	12

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282808; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
105.0332	2
265.1587	191
310.2167	999

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282809; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
57.0334	5
77.0386	2
91.0541	3
105.0334	55
105.0699	7
117.0698	2
159.1168	16
187.1118	9
195.1167	9
207.1163	1
218.108	1
219.1167	18
223.1117	41
247.1481	34
265.1589	999
310.2171	126

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282810; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
57.0335	28
77.0386	32
91.0542	146
105.0335	999
105.0699	140
115.0546	5
117.0699	89
129.0699	41
131.0854	17
135.0803	17
143.0855	22
145.0649	16
145.1012	12
147.0806	16
159.0801	19
159.1168	136
161.0964	5
167.0856	18
169.1014	14
178.0775	5
179.0859	8
187.1118	65
191.0852	12
195.0809	10
195.1168	197
204.093	8
205.1011	44
207.1169	32
218.1091	46
219.1169	300
223.1117	446
224.1197	10
232.1247	16
236.1196	23
247.148	140
265.1589	691

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282811; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 40
57.0335	21
77.0386	52
91.0543	229
95.0493	4
105.0336	999
105.0699	109
107.049	4
115.0542	8
117.07	172
129.0699	57
131.0855	17
135.0806	9
141.0701	4
143.0855	16
145.0648	25
145.101	5
147.0802	13
159.0804	17
159.1168	42
167.0855	52
169.1009	11
178.0779	8
179.0857	10
187.1118	8
191.0854	12
194.0728	21
195.0808	14
195.1168	95
203.0859	13
204.0934	82
205.1013	43
207.1164	6
217.1009	10
218.109	88
219.1169	159
223.1118	69
224.1196	9
232.1247	20
236.12	25
247.1475	10

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282812; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 39
53.0386	5
57.0334	18
77.0386	136
79.0542	7
91.0542	298
95.0492	12
103.0544	8
105.0335	999
105.0699	106
107.0491	7
115.0543	28
117.0699	196
128.062	17
129.0698	61
131.0855	19
141.0698	13
143.0852	6
145.0649	26
145.1015	7
155.0603	12
165.0697	11
166.0776	10
167.0855	80
178.0776	15
179.0857	12
190.0777	8
191.0856	14
194.0726	39
195.117	13
202.078	6
203.0854	53
204.0934	155
205.1014	30
217.1012	55
218.1088	61
219.1167	29
221.0967	8
232.1253	9
236.1194	6

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282813; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 38
53.0385	10
57.0335	10
77.0386	460
79.0543	17
91.0542	448
95.0491	49
103.0542	32
105.0335	999
105.0447	122
105.0699	134
107.0491	8
115.0542	111
117.0699	227
128.062	48
129.0699	77
131.0855	18
141.0699	31
145.0647	19
152.0619	28
154.0778	5
155.0603	26
158.0727	6
159.0804	4
165.0699	58
166.0777	28
167.0855	94
178.0777	37
179.0856	13
190.0775	12
191.0854	27
192.0933	7
194.0726	103
202.0778	46
203.0855	112
204.0933	159
205.1011	12
217.1011	91
218.1088	25

NAME: Methadone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.2165
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
INCHI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
INCHIKEY: InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C21H27NO
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank EA282814; CAS 76-99-3; CHEBI 6807; KEGG C07163; PUBCHEM CID; INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N; CHEMSPIDER 3953;
Comment: PrecursorMz=310.2165, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
247.1481	1
265.1588	999

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282901; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
91.0543	478
104.0621	2
119.0857	999
150.1279	929

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 15
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282902; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
91.0542	83
119.0856	138
150.1278	999

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 30
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282903; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
58.065	2
91.0543	718
119.0855	282
150.1279	999

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 45
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282904; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
65.0386	4
91.0543	999
119.0855	160
150.1277	198

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 60
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282905; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
58.065	1
65.0384	3
91.0543	999
119.0856	41
150.1277	21

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 75
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282906; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
65.0384	3
91.0543	999
119.0855	8

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 90
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282907; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
65.0386	6
79.0543	1
91.0543	999

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 15
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282908; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
91.0542	84
119.0856	138
150.1278	999

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 30
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282909; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
58.065	2
65.0385	1
91.0543	719
119.0856	287
150.1278	999

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 45
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282910; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
58.0652	1
65.0386	3
91.0543	999
119.0856	155
150.1277	193

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 60
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282911; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 5
58.0651	1
65.0385	4
91.0543	999
119.0855	50
150.128	18

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 75
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282912; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
65.0386	3
91.0543	999
119.0854	7

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 90
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282913; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
65.0386	5
79.0542	1
91.0543	999
119.0857	2

NAME: Methamphetamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cccc(c1)C[C@H](C)NC
INCHI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
INCHIKEY: InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C10H15N
RETENTIONTIME: 3.7
IONMODE: Positive
Links: MassBank EA282914; CAS 537-46-2; CHEBI 6809; KEGG C07164; PUBCHEM CID; INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N; CHEMSPIDER 10379;
Comment: PrecursorMz=150.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
91.0543	479
104.0619	1
117.0697	1
119.0856	999
150.1278	747

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 35
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283001; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
227.07	1
267.1247	2
269.1178	1
270.1121	14
282.1132	4
282.1493	2
324.1596	999

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 15
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283002; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
342.1699	999

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 30
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283003; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
267.1262	9
324.159	448
342.1697	999

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 45
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283004; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
55.0541	19
161.0592	6
173.0597	7
199.0757	6
201.1154	7
211.0763	6
215.0697	4
225.0921	4
226.086	7
227.0696	17
227.1059	8
228.1022	30
241.0854	4
252.1031	7
254.1175	6
267.1252	175
270.1124	190
282.1124	34
282.1488	105
296.165	5
306.1493	7
324.1593	999
342.1692	184

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 60
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283005; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 37
55.0542	219
147.0674	43
148.0756	38
160.0763	28
161.0597	100
173.0596	89
174.0547	22
181.0647	69
185.0592	57
187.0753	31
195.0813	30
199.0755	86
200.1069	55
201.1141	29
207.0795	19
209.0963	31
210.0915	65
211.0749	105
212.0708	205
225.0921	20
226.0864	103
227.07	93
227.095	29
228.1017	390
240.102	87
241.0863	27
241.1101	29
242.1171	48
252.1016	55
253.1213	21
254.1173	62
264.1015	22
267.1253	999
270.1123	718
282.1133	49
282.1488	513
324.159	825

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 75
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283006; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 43
55.0542	397
118.0648	27
128.0621	23
129.0693	26
146.0601	43
147.0676	43
148.0754	48
153.0695	67
155.0862	27
160.075	43
161.0598	246
165.0697	48
167.0861	42
169.0652	35
171.0801	31
173.0597	100
179.0849	39
181.065	112
182.0969	42
183.081	35
185.0598	102
195.0806	48
197.0592	33
198.0667	40
199.0755	114
200.0709	44
200.1073	67
210.091	70
212.0706	999
213.0793	178
214.0856	32
225.0911	22
226.0863	271
227.0701	59
227.0944	28
228.1019	386
238.1221	28
241.1107	26
242.1173	46
252.1016	92
267.1253	573
270.1128	229
282.15	89

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 90
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283007; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 49
53.0384	29
55.0542	272
80.0492	20
115.0541	47
118.0647	30
128.0623	27
129.0698	23
141.07	42
145.0645	47
146.0599	31
147.0444	39
152.0619	49
153.0699	110
155.0855	47
156.0814	28
157.0651	55
160.0764	21
161.0594	172
165.0698	79
167.0729	26
168.0803	31
169.0647	34
171.0436	22
171.0812	26
173.0602	61
179.0856	30
180.081	38
181.0644	62
184.0522	44
184.0755	158
185.06	124
185.0835	26
194.0964	29
195.0807	24
196.0748	33
198.0914	41
200.071	34
200.1069	38
210.092	56
211.0636	128
212.0705	999
213.0784	124
226.0859	148
228.1027	74
238.1231	22
240.1019	40
252.1012	39
267.1248	65
270.1118	18

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 15
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283008; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
324.1596	3
342.1701	999

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 30
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283009; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
267.1252	11
270.1125	10
282.1119	4
324.1592	437
342.1698	999

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 45
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283010; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 35
55.0542	15
56.0494	3
148.0756	4
161.0595	5
173.06	3
181.0649	3
185.0595	3
199.0759	6
201.1152	6
209.0963	3
210.0906	4
211.0752	6
213.0793	2
213.0908	4
215.0701	4
225.0906	4
226.0862	4
227.0705	25
227.1064	7
228.1018	22
240.1011	3
252.102	5
253.1222	2
254.1175	6
264.1015	4
264.1381	3
267.1253	157
269.1051	4
270.1123	193
282.1127	31
282.1487	109
296.1654	8
306.1478	7
324.1594	999
342.1696	176

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 60
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283011; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 60
55.0542	221
56.0495	13
80.0495	15
82.0653	20
134.0962	30
137.0597	12
146.0601	27
147.0444	16
147.0678	36
148.0757	46
153.0696	20
157.0646	17
160.0757	32
161.0598	120
171.0805	16
173.0598	95
174.0551	18
181.0648	63
181.1015	12
185.0597	47
187.0749	20
195.0805	31
197.0598	21
199.0753	89
200.1071	42
201.0916	20
201.1147	24
207.0808	13
209.0965	13
210.0914	70
211.0753	90
212.0705	212
213.0786	59
213.0911	49
214.0864	29
215.0703	27
225.0913	36
226.0862	155
227.0703	64
227.1057	18
228.1019	401
238.1233	16
239.1311	24
240.102	76
241.0861	34
241.1095	45
242.1175	36
252.1019	63
253.1211	16
254.1176	68
264.1027	11
264.1381	16
266.1182	25
267.1254	999
269.1045	23
270.1123	743
282.1131	64
282.1487	500
296.1641	37
324.1592	828

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 75
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283012; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 63
53.0385	37
55.0542	338
80.0495	37
82.065	17
91.0542	21
118.065	27
134.0968	19
137.0598	20
146.0601	38
147.0439	68
147.0678	65
148.0756	58
153.0698	63
155.0858	26
157.0647	63
160.0756	61
161.0598	213
165.0697	47
167.0852	55
169.0643	28
171.0802	41
173.0597	122
174.055	24
179.0857	24
181.0648	92
181.101	28
182.097	52
183.0801	53
184.0517	23
184.0758	73
185.0595	101
187.0754	42
195.0803	60
196.0756	23
198.0676	35
198.0911	71
199.0755	120
200.0704	59
200.1071	80
201.0916	39
207.08	31
210.0914	104
211.0753	115
212.0706	999
213.0784	134
213.0911	62
225.0913	24
226.0862	253
227.0706	70
227.0939	43
228.1019	393
238.1226	52
239.1307	28
240.1017	130
241.1105	20
242.1175	47
252.1019	87
254.1179	47
266.1171	30
267.1252	550
270.1123	175
282.1488	75
324.1594	35

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 90
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283013; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 63
53.0385	18
55.0542	249
80.0495	19
91.0542	26
115.0542	49
118.0651	55
128.062	38
129.0698	60
141.0699	49
145.0647	43
146.06	28
147.0441	27
147.0678	29
148.0756	13
152.0621	38
153.0698	82
155.0852	26
156.0807	17
157.0647	68
160.0757	30
161.0596	170
165.0698	64
167.0729	29
167.0854	45
168.0806	22
169.0648	36
171.044	34
171.0806	30
173.0596	51
174.0551	13
179.0855	28
180.0807	16
181.0648	78
182.0965	48
183.0802	27
184.0519	18
184.0756	118
185.0596	103
185.0836	30
194.0967	13
195.0802	22
196.0755	49
197.0592	28
198.0673	22
198.0911	42
199.0753	71
200.0704	35
200.1069	22
210.0912	53
211.0628	104
211.0753	71
212.0705	999
213.0784	116
213.0906	17
214.0865	18
226.0863	170
227.0704	19
228.1019	67
238.1224	22
240.1017	31
252.1015	31
266.1172	23
267.125	53

NAME: Naltrexone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.17
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
INCHIKEY: InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N
COLLISIONENERGY: 35
FORMULA: C20H23NO4
RETENTIONTIME: 3.1
IONMODE: Positive
Links: MassBank EA283014; CAS 16590-41-3; KEGG C07253; PUBCHEM CID; INCHIKEY DQCKKXVULJGBQN-XFWGSAIBSA-N; CHEMSPIDER 4514524;
Comment: PrecursorMz=342.17, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
227.0705	1
267.1251	3
269.1171	1
270.1124	13
282.1122	4
282.1491	1
306.1499	1
324.1594	999

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284101; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
192.0678	5
229.0517	2
244.0634	6
268.063	2
270.0796	999
296.0953	30

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284102; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
192.0679	2
327.1375	999

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284103; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
84.0809	50
85.0762	3
270.0793	502
296.0951	30
327.1376	999

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284104; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
58.0652	4
84.0808	107
85.0764	4
192.0683	22
227.037	67
229.0521	6
244.0645	2
253.0532	4
268.0627	3
270.0793	999
296.0949	110
327.1373	98

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284105; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
58.0651	17
82.0654	2
84.0808	113
85.0763	3
191.0608	5
192.0682	337
200.0269	3
206.0831	6
226.0297	10
227.037	274
229.0528	14
234.1027	6
235.1098	14
241.0535	7
243.0667	3
253.0531	15
255.0545	8
270.0792	999
280.0629	2
281.0706	5
296.0949	140

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284106; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 37
58.0651	23
82.0655	4
84.0809	56
85.0764	5
123.995	12
132.0678	4
164.05	6
191.0607	20
192.0685	999
194.0842	5
200.0262	20
205.0759	4
206.084	11
207.0907	6
209.0707	8
215.036	5
217.0756	3
218.0842	17
219.0663	7
220.0877	13
226.0295	59
227.0372	167
228.0449	12
229.0526	11
233.0949	4
234.1027	20
235.1105	13
239.0371	3
240.0456	11
241.0532	6
243.0667	4
246.1037	5
253.0534	29
254.0486	9
268.0641	8
270.0792	342
296.0948	43

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284107; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
58.0651	18
84.0808	20
90.0338	17
98.9993	6
123.9949	25
126.0103	2
132.0689	3
164.0493	22
165.0574	19
183.0682	6
191.0605	35
192.0683	999
193.0755	3
194.0837	7
200.0261	23
205.0763	6
206.0832	8
207.0917	8
208.0986	6
209.0712	4
213.0331	2
214.0418	3
215.0371	13
217.0758	7
218.0839	18
219.0675	7
220.0869	14
226.0292	92
227.0369	45
228.045	14
229.0531	4
234.1024	19
235.1093	4
240.0437	7
241.0537	5
252.0444	5
253.0537	15
254.0482	10
255.0552	3
268.0638	7
270.0793	45
296.0953	4

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284108; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
192.0691	2
270.0799	2
327.1377	999

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284109; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
84.0808	44
85.0759	2
229.0527	1
244.0641	2
254.0485	1
270.0794	493
296.095	30
327.1375	999

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284110; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
58.0652	3
84.0809	114
85.0761	5
192.0683	15
227.0372	71
229.0522	5
235.11	3
244.0641	3
253.0525	5
270.0796	999
296.095	110
327.1379	110

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284111; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
58.0651	16
82.0653	3
84.0809	103
85.076	4
123.995	3
191.0605	7
192.0683	333
206.0836	5
207.0915	2
208.0993	3
215.0371	3
218.083	3
219.0666	3
220.0872	6
226.0295	12
227.0372	269
228.0445	7
229.0528	14
234.1029	8
235.1102	11
240.045	5
241.0525	8
243.0678	4
253.0527	22
254.0482	3
254.0611	3
255.0557	13
256.0641	2
268.0643	3
269.0731	3
270.0795	999
281.0715	2
296.095	143

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284112; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 51
58.0651	21
82.0651	3
84.0808	57
85.0761	6
90.0339	9
98.9994	3
117.0569	1
123.9949	15
132.0684	6
164.0495	6
191.0603	16
192.0683	999
193.0757	2
194.0841	7
200.026	19
205.0756	4
206.0838	12
207.0915	6
208.0993	7
209.071	7
213.0332	2
214.0418	2
215.037	11
218.0836	18
219.0665	9
220.0868	18
226.0292	60
227.037	189
228.0446	13
229.0528	10
233.0956	3
234.1024	26
235.1103	15
239.0372	6
240.0448	9
241.0524	7
243.0693	4
246.1027	6
252.044	2
253.0525	28
254.0478	8
254.0611	4
255.0559	11
256.0634	2
268.0632	4
269.0732	3
270.0791	349
280.0638	7
281.0715	5
294.0789	5
296.0948	43

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284113; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 51
58.0651	18
82.0652	3
84.0808	19
85.0761	2
90.0339	13
98.9996	3
117.0572	2
123.9949	24
126.0105	1
132.068	1
164.0495	25
165.0574	14
183.0681	4
191.0605	28
192.0684	999
193.0761	5
194.0839	7
200.0262	18
205.0762	7
206.084	8
207.0917	7
208.0996	5
209.0708	6
213.0344	2
214.0419	2
215.0372	10
217.0762	3
218.0839	17
219.0664	6
220.087	13
226.0293	84
227.0371	41
228.0448	15
229.0527	3
233.0951	5
234.1026	18
235.1105	6
239.0371	6
240.0448	7
241.0529	4
246.1023	2
252.0448	4
253.0528	18
254.0481	8
254.0607	2
255.0562	3
268.0638	4
270.0792	40
280.0638	3
294.0797	3
296.0948	2

NAME: Clozapine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.1371
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
INCHI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIKEY: InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C18H19ClN4
RETENTIONTIME: 6.4
IONMODE: Positive
Links: MassBank EA284114; CAS 5786-21-0; CHEBI 3766; KEGG C06924; PUBCHEM CID; INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N; CHEMSPIDER 10442628;
Comment: PrecursorMz=327.1371, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
229.0528	1
244.0635	7
253.053	1
268.0633	1
270.0794	999
296.0949	29

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 35
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284601; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
147.0806	42
148.1122	999

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 15
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284602; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
117.0698	5
148.1121	200
256.1696	999

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284603; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
147.0806	77
256.1689	999

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 45
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284604; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
121.0649	580
147.0808	999
197.0955	664

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 60
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284605; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
117.0703	811
121.065	999
147.0812	979

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 75
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284606; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
91.0543	706
115.0537	242
117.0698	999
121.065	699
148.1123	360
182.0725	370

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 90
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284607; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 4
91.0542	994
115.0542	236
117.0699	999
182.0727	202

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 15
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284608; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
148.112	198
256.1696	999

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284609; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
117.0697	69
147.0798	59
256.1694	999

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 45
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284610; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 4
117.07	762
121.0646	583
147.0804	999
197.0956	624

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 60
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284611; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
91.0543	708
117.0698	879
121.0649	999
147.0802	533
182.0724	209
197.096	845
256.1705	292

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 75
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284612; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
91.0543	578
117.0699	999
121.0648	510
147.0809	167
154.0776	166
182.0728	468
197.0959	349

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 90
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284613; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
91.0542	681
115.0542	254
117.0698	999
121.0648	261
154.0778	170
182.0728	241

NAME: Atomoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
INCHI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
INCHIKEY: InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N
COLLISIONENERGY: 35
FORMULA: C17H21NO
RETENTIONTIME: 8
IONMODE: Positive
Links: MassBank EA284614; CAS 83015-26-3; KEGG D07473; PUBCHEM CID; INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N; CHEMSPIDER 49516;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
117.0698	7
147.0804	53
148.1122	999
256.1707	8

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284801; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
123.0113	2
140.0375	999

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284802; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
123.0114	12
140.0377	757
182.0483	999

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284803; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
100.0757	7
122.0268	2
123.011	35
140.0376	999
182.0481	157

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284804; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
58.065	1
59.0493	4
100.0757	25
122.0269	8
123.011	158
140.0376	999
182.0483	15

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284805; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
58.0651	10
59.0491	23
100.0757	48
122.0269	31
123.011	714
140.0376	999

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284806; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
58.0651	42
59.0491	55
100.0756	43
101.0044	4
122.0269	40
123.011	999
140.0374	428

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284807; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
58.065	75
59.0491	100
100.0755	33
122.0276	39
123.0109	999
140.0371	148

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284808; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
123.0113	8
140.0376	788
182.0481	999

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284809; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
100.0756	8
122.0268	2
123.011	42
140.0375	999
182.0481	152

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284810; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
59.0491	5
100.0756	26
122.0268	8
123.0109	172
140.0375	999
182.0483	12

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284811; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
58.0651	13
59.0491	20
100.0756	47
122.0269	29
123.011	736
140.0376	999

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284812; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 6
58.0651	29
59.0491	51
100.0756	45
122.0269	42
123.011	999
140.0375	406

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284813; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
58.0651	101
59.0491	90
100.0756	43
122.0272	35
123.011	999
140.0376	187

NAME: Acamprosate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 182.0482
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=S(=O)(O)CCCNC(=O)C
INCHI: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
INCHIKEY: InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO4S
RETENTIONTIME: 1
IONMODE: Positive
Links: MassBank EA284814; CAS 77337-76-9; CHEBI 51041; KEGG D07058; PUBCHEM CID; INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N; CHEMSPIDER 64300;
Comment: PrecursorMz=182.0482, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
123.0113	2
140.0375	999

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285101; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
148.0757	24
166.0865	48
204.1392	2
222.1493	999

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285102; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
148.0756	80
166.0863	75
222.149	759
240.1596	999

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285103; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
120.0807	6
121.0648	7
130.0653	15
133.0526	12
148.0759	999
166.0864	334
204.1386	12
222.1491	751
240.1598	148

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285104; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
57.0699	9
91.0538	2
103.0538	2
106.0653	2
120.0809	11
121.0649	18
130.0651	23
131.0488	2
133.0521	19
136.0759	5
148.0758	999
166.0864	77
222.1494	40

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285105; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
55.0178	2
57.0698	17
68.0494	1
77.0383	2
79.0543	15
80.0495	7
91.0543	13
93.0699	13
94.0652	4
103.0543	12
106.0652	11
107.0486	2
118.0651	11
119.049	6
120.0809	58
121.0649	91
130.0652	88
131.0495	11
133.0523	69
135.0674	2
136.0758	14
148.0758	999
166.0861	9

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285106; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
55.0177	16
57.0698	39
68.0495	4
77.0386	29
79.0542	93
80.0495	36
81.0333	14
91.0542	133
93.0699	114
94.0651	14
103.0543	82
105.0447	6
105.0573	8
105.07	7
106.0651	39
107.0493	6
117.0573	12
118.0651	53
119.0493	23
120.0808	216
121.0648	387
130.0651	306
131.0491	52
131.0731	8
133.0522	250
135.0682	13
136.0757	26
146.0606	15
147.0675	13
148.0757	999

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285107; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 32
55.0179	47
57.0699	120
68.0496	14
77.0386	212
79.0543	366
80.0496	138
81.0336	60
91.0543	774
92.0497	20
93.07	469
94.0651	58
95.0493	32
103.0543	446
105.0448	51
105.0575	53
105.0695	22
106.0653	77
107.0495	29
117.0575	93
118.0652	168
119.0491	65
119.073	23
120.0809	481
121.0649	999
130.0652	707
131.0492	133
133.0523	616
135.0679	70
136.0762	32
146.0602	52
147.0679	52
148.0758	697

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285108; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
148.0757	80
166.0863	76
204.138	2
222.1491	748
240.1597	999

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285109; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
57.0697	5
120.081	5
121.0647	9
130.0651	10
133.0523	11
148.0758	999
166.0864	322
204.1382	12
222.149	736
240.1596	152

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285110; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
57.0699	8
77.0384	1
91.0542	1
103.0541	2
106.0653	2
120.0809	11
121.0648	18
130.0652	24
131.0492	3
133.0523	22
136.0759	5
148.0758	999
166.0863	78
204.1383	2
222.149	39

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285111; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
55.0178	2
57.0699	18
68.0496	1
77.0384	2
79.0542	11
80.0495	5
81.0336	1
91.0542	15
93.0699	10
94.0651	2
103.0542	14
105.0699	1
106.0651	7
117.0573	2
118.0651	8
119.0492	8
120.0808	59
121.0648	95
130.0652	84
131.0491	15
133.0522	70
135.0677	1
136.0757	17
146.0603	3
147.0678	2
148.0758	999
166.0864	10

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285112; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 31
55.0178	13
57.0699	48
68.0495	5
77.0386	28
79.0543	93
80.0495	37
81.0336	15
91.0543	128
93.0699	103
94.0651	15
103.0543	86
105.0447	6
105.0573	8
105.07	5
106.0651	35
107.0492	8
117.0574	11
118.0652	53
119.0491	22
119.073	2
120.0808	199
121.0649	381
130.0652	270
131.0492	47
131.073	10
133.0523	250
135.0679	14
136.0757	21
146.06	13
147.0679	14
148.0758	999

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285113; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 33
55.0178	34
57.0699	123
68.0495	24
77.0386	199
79.0542	331
80.0495	126
81.0335	40
91.0542	757
92.0495	15
93.0699	444
94.0652	53
95.0491	17
103.0542	442
105.0447	46
105.0573	59
105.0699	26
106.0651	75
107.0491	45
117.0572	87
118.0651	144
119.0491	53
119.073	16
120.0808	444
121.0648	999
130.0651	700
131.0491	130
131.0729	19
133.0522	631
135.0678	57
136.0757	37
146.0601	53
147.0678	43
148.0757	709

NAME: Albuterol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.1594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H21NO3
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank EA285114; CAS 18559-94-9; CHEBI 2549; KEGG D02147; PUBCHEM CID; INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N; CHEMSPIDER 1999;
Comment: PrecursorMz=240.1594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
148.0757	21
166.0863	46
204.1382	3
222.149	999

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285201; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
112.1121	84
127.087	3
129.1386	7
149.0467	5
155.1179	34
196.0059	8
214.0168	5
242.0482	999
313.1214	11
325.1217	4
342.1468	2
352.1695	4
353.1522	10

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285202; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
242.0502	9
277.1769	2
370.1802	999

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285203; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
112.112	86
129.1389	7
155.1179	9
242.048	278
370.1797	999

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285204; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 10
84.0808	2
98.0962	5
112.1122	198
129.1386	12
149.0463	3
155.1179	9
196.0061	15
214.0168	12
242.0484	999
370.181	83

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285205; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
58.0652	4
84.0808	15
98.0965	9
112.1121	230
129.1383	3
138.0181	4
147.0308	4
149.047	28
150.0548	5
155.1184	4
168.0115	16
177.9953	2
196.0063	359
214.0167	125
242.0481	999

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285206; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
58.0651	7
66.0465	11
84.0807	54
85.0107	3
93.0572	3
95.0366	6
96.0445	11
97.0519	4
98.0965	15
107.9898	6
108.0442	13
110.0062	13
110.0969	4
112.1121	220
120.044	5
121.052	11
122.0361	12
124.0393	14
132.0075	13
136.0394	8
138.0007	8
138.0185	20
140.0163	30
147.0315	70
149.0471	200
150.0546	18
152.034	9
168.0114	152
177.9957	53
196.0063	999
197.0147	5
214.0167	133
242.0479	377

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285207; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 48
54.0339	13
58.0651	17
66.0338	13
66.0464	144
67.0418	12
78.0336	12
82.995	20
84.0808	132
85.0106	23
91.0416	17
92.0495	31
93.0572	52
94.0289	15
94.0413	21
95.0362	21
96.0446	38
97.0523	13
98.0965	27
107.0127	37
107.0366	23
107.9903	33
108.0444	53
110.0058	72
112.0212	12
112.1121	246
113.0054	19
120.0443	46
121.0523	80
122.006	14
122.0362	111
124.0392	40
124.9932	20
132.008	133
136.0386	23
138.0007	22
138.0187	53
140.0166	125
147.0314	251
149.0471	494
150.001	29
150.0553	44
152.0335	28
163.0269	14
168.0114	384
177.9957	146
196.0063	999
199.0296	12
242.0486	76

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285208; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
196.007	3
242.0503	6
277.1768	1
370.1799	999

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285209; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
112.1121	77
129.1386	6
149.0463	1
155.1179	6
242.0481	289
370.1799	999

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285210; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
58.0651	1
84.0806	2
98.0966	5
110.0965	1
112.1122	202
129.1386	11
149.0465	4
155.1179	11
196.0065	14
214.0169	13
242.0484	999
370.1795	65

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285211; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
58.0652	5
84.0808	15
98.0964	10
112.1121	205
124.039	2
129.1387	4
138.0183	2
140.0163	2
147.0316	2
149.0471	30
150.0552	5
155.1177	5
168.0113	14
177.9959	5
196.0064	356
197.0148	2
214.0168	120
242.0484	999

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285212; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 39
58.0651	8
66.0464	15
69.0571	2
78.0337	3
84.0808	53
85.0104	5
92.0496	4
93.0573	4
95.0366	8
96.0444	14
97.0524	3
98.0965	18
107.0367	3
107.9903	8
108.0444	15
110.0059	15
112.1121	213
121.0521	11
122.0362	16
124.0394	14
132.0079	10
135.0315	4
136.0394	6
138.0013	5
138.0186	25
140.0165	25
147.0315	59
149.0471	180
150.0005	3
150.055	24
152.0342	8
158.0268	3
168.0114	148
177.9957	44
196.0064	999
197.014	3
199.0298	4
214.0167	116
242.048	363

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285213; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 54
54.0338	10
58.0651	15
66.0338	12
66.0464	150
67.0417	14
69.0574	5
78.0339	13
82.9951	12
84.0808	158
85.0107	25
91.0417	21
92.0495	27
93.0573	39
94.0287	10
94.0413	14
95.0366	20
96.0444	35
97.0522	15
98.0965	35
107.0127	26
107.0366	24
107.9902	54
108.0444	49
110.0059	67
110.0965	12
112.0216	17
112.1121	235
113.0056	13
120.0444	49
121.0522	83
122.0059	15
122.0363	103
124.0393	53
124.9931	24
132.008	142
135.0315	11
136.0393	12
138.0009	28
138.0186	57
140.0165	123
147.0315	250
149.0472	552
150.0008	35
150.055	42
152.0342	30
158.0274	7
163.0264	13
168.0114	378
177.9957	147
196.0064	999
197.0142	12
199.0299	6
214.0168	51
242.0479	69

NAME: Amisulpride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 370.1795
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
INCHI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=NTJOBXMMWNYJFB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H27N3O4S
RETENTIONTIME: 3.8
IONMODE: Positive
Links: MassBank EA285214; CAS 71675-85-9; KEGG D07310; PUBCHEM CID; INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N; CHEMSPIDER 2074;
Comment: PrecursorMz=370.1795, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
112.1121	79
127.0865	4
129.1386	6
149.0464	4
155.1179	33
196.0059	5
214.017	4
242.0481	999
313.1214	13
325.1212	3
342.1481	3
352.1688	4
353.1527	7

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285401; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
111.0265	6
125.0152	6
125.0419	4
152.0262	54
169.0051	14
170.0368	68
198.0319	999
262.0452	7

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285402; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
152.0264	12
169.0045	6
170.0369	10
198.0316	82
308.051	999
310.0536	2

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285403; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
111.0261	9
125.0153	34
140.0259	6
141.0101	7
152.0263	256
169.0052	75
170.0368	212
198.0318	999
262.0454	5
308.0508	264

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285404; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
77.0388	7
111.0263	23
113.0153	27
125.0154	406
140.0264	56
140.053	7
141.0102	206
152.0264	932
169.0053	796
170.0369	512
198.0317	999
262.0452	7
308.05	10

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285405; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
77.0386	31
105.0452	6
111.0263	18
113.0154	131
125.0155	506
140.0263	115
141.0104	576
152.0264	534
169.0054	999
170.0369	200
198.032	98

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285406; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
53.0385	8
77.0387	160
95.0493	18
105.0332	7
105.0449	41
111.0264	13
113.0154	549
125.0154	702
134.0364	32
140.0262	165
141.0103	999
152.0263	198
169.0052	584
170.0369	48

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285407; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
53.0386	34
77.0387	654
89.0389	13
95.0492	78
105.0336	17
105.0448	201
111.0266	22
113.0154	982
117.0571	28
125.0155	930
134.0364	72
140.0263	177
141.0103	999
152.0263	69
169.0053	196

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285408; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
152.0261	13
169.0044	4
170.0369	10
198.0315	80
308.0511	999

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285409; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
111.0262	9
125.0154	36
140.0261	10
140.053	3
141.0104	15
152.0262	260
169.0051	69
170.0368	205
198.0318	999
262.0447	3
308.0507	254

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285410; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
111.0262	18
113.0155	19
125.0153	415
140.0263	61
140.0527	9
141.0103	200
152.0263	895
169.0052	775
170.0368	509
198.0317	999
262.0461	6

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285411; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
77.0386	24
105.0447	5
111.0264	10
113.0154	125
125.0154	496
134.0363	7
140.0263	108
141.0103	518
152.0263	467
169.0052	999
170.0368	194
198.0315	90

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285412; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
77.0387	155
105.0448	52
111.0266	16
113.0153	528
125.0153	703
134.0363	31
140.0263	166
141.0103	999
152.0262	200
169.0051	574
170.0369	41

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285413; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
53.0386	28
77.0387	599
89.0386	14
95.0492	88
105.0336	14
105.0448	177
111.0263	10
113.0153	999
117.0572	12
125.0153	989
134.0363	67
140.0262	166
141.0103	943
152.0264	82
169.0052	181

NAME: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.0507
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
INCHI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
INCHIKEY: InChIKey=DCASRSISIKYPDD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H14ClNO2S
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA285414; CAS 144457-28-3; PUBCHEM CID; INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N; CHEMSPIDER 3342490;
Comment: PrecursorMz=308.0507, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
111.0264	3
125.0153	3
125.0419	3
152.0262	42
169.0051	10
170.0368	51
198.0317	999
262.0452	4
310.0532	1

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285501; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 41
161.0602	1
170.1903	123
173.0465	3
186.0916	1
215.0943	7
222.0917	2
250.0863	1
252.0327	20
279.0897	1
292.1328	3
294.0793	177
295.0824	9
306.111	1
308.1282	8
309.1355	6
310.1433	37
311.1477	1
321.1367	2
321.1738	2
324.1594	42
325.1633	3
336.1589	13
348.1608	1
349.1666	3
350.1755	14
372.1261	20
379.2012	22
388.1212	29
393.2172	7
421.2481	38
422.2544	5
423.2644	8
428.1522	12
435.2641	999
436.2673	92
449.2808	5
477.3124	4
478.3179	2
479.3265	28
501.2415	332
502.2443	31

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285502; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
435.2713	6
557.3043	999
558.3064	83

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285503; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
58.0651	4
100.112	19
114.1274	2
128.1435	2
142.1589	34
170.1902	38
294.079	7
435.2633	61
436.2681	3
501.2413	7
557.3041	999
558.3065	58

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285504; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 37
58.0652	317
70.0651	5
72.0808	7
86.0964	25
100.1122	999
112.1119	17
114.1278	136
121.0284	6
128.1434	73
130.1593	6
142.1591	513
161.0597	17
170.1903	121
195.9654	2
214.0861	2
215.0937	13
216.1014	4
252.0326	6
278.0813	4
293.1428	1
294.0792	84
308.1273	7
309.1353	11
310.1439	11
320.1282	3
324.1605	9
336.1592	29
350.1764	3
366.1912	2
379.201	17
388.1216	7
393.2185	8
421.2477	3
435.2639	138
436.2676	9
501.2415	17
557.3059	110

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285505; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 43
57.0697	8
58.0651	536
70.0652	8
72.0808	16
84.0806	6
86.0965	47
100.1121	999
101.1154	30
112.112	15
114.1277	128
121.0285	28
126.1275	2
128.1433	70
130.1586	3
133.0283	2
142.159	238
145.052	3
147.0439	21
161.0597	32
170.1901	18
173.0473	12
174.0554	8
186.0547	4
186.0911	3
215.094	43
216.1024	20
238.0858	4
249.078	3
250.0863	6
251.0949	2
252.0328	8
252.1016	2
262.0845	1
265.0733	6
266.0816	4
278.0807	8
279.0889	4
280.0957	8
292.0963	2
294.0793	12
306.1122	2
324.1586	3
336.1589	15

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285506; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 38
57.0699	33
58.0651	999
70.065	25
72.0808	36
84.0806	13
86.0964	79
100.1121	965
112.1119	15
114.1277	120
118.0414	12
121.0284	79
128.1434	58
133.0283	6
142.159	101
145.0523	31
146.0601	22
147.0441	35
159.0681	7
161.0595	59
173.0469	51
174.055	53
186.0544	15
196.0752	6
205.0655	4
215.0935	33
216.1031	15
220.0762	7
222.0916	7
236.0709	10
238.0862	12
249.0791	12
250.086	23
252.1011	7
262.0858	6
265.0725	23
266.0808	6
278.0818	5
435.2716	19

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285507; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 44
57.0699	81
58.0651	999
70.0651	32
72.0808	43
84.0808	30
86.0964	79
91.0542	13
100.112	466
103.0543	9
105.0702	10
112.1122	6
114.1277	67
116.0492	10
117.0576	17
118.0412	49
118.065	7
121.0284	130
121.0396	25
128.1433	23
133.0281	17
142.159	21
144.044	8
145.0522	42
146.06	52
147.0439	35
158.0601	13
159.0675	16
161.0594	29
172.0394	11
173.0469	31
174.0548	32
180.08	10
194.0958	11
196.0761	11
205.0648	11
220.0756	21
221.0836	9
222.0911	13
233.0586	8
234.093	7
248.0722	7
249.0786	20
250.0865	19
262.0823	5

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285508; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
435.2713	2
557.3048	999
558.307	66

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285509; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
58.065	4
100.1121	23
114.1276	2
128.1433	2
130.1588	1
142.159	39
170.1902	36
294.0791	7
379.2017	1
421.2503	1
435.2636	67
436.267	5
501.2409	9
502.2417	1
557.3045	999
558.307	109

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285510; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 52
57.0699	1
58.0651	317
70.065	3
72.0808	6
86.0964	24
100.1121	999
101.1154	20
112.1121	14
114.1277	136
121.0283	4
126.1279	3
128.1434	73
130.159	7
142.1591	503
143.1623	14
161.0597	17
170.1903	136
186.1852	1
214.0864	3
215.0939	13
216.1022	7
252.0324	8
266.0809	1
278.0808	5
279.0886	3
280.0966	3
294.0792	78
295.0821	3
305.1035	2
308.1276	8
309.1355	11
310.1435	11
320.1283	2
321.1353	3
321.1731	1
322.1445	1
324.1591	11
336.1593	27
348.158	2
349.1662	1
350.1753	3
379.2015	15
388.1205	7
393.217	8
421.2497	3
435.2639	140
436.267	12
449.282	1
477.3101	2
501.2411	17
502.2418	1
557.3023	93

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285511; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 58
57.0699	9
58.0651	553
70.0652	8
72.0808	18
84.0807	5
86.0964	55
100.112	999
101.1154	37
112.1121	14
114.1277	143
121.0283	25
126.1274	3
128.1433	74
130.1589	4
133.0286	2
142.159	270
144.0807	1
145.0523	5
146.0599	2
147.044	21
158.0964	1
159.0677	2
161.0597	33
170.1902	22
173.047	15
174.055	7
186.0551	5
186.0916	3
214.0861	3
215.094	44
216.1022	18
234.0913	1
238.0862	5
248.0702	2
249.0772	2
250.0859	8
251.0937	1
252.0325	11
252.1012	3
264.0648	1
264.1028	1
265.0737	7
266.0807	5
278.081	6
279.0883	2
280.0973	7
292.0963	2
293.1412	2
294.0791	17
305.1052	3
306.1132	2
308.1282	3
309.1361	3
310.1435	2
321.1366	1
322.143	2
324.1591	2
336.159	15

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285512; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 53
57.0698	35
58.0651	996
70.0651	34
72.0808	42
84.0807	21
86.0964	98
100.1121	999
105.0701	4
112.112	18
114.1276	146
118.0413	13
121.0283	79
121.0395	5
128.1433	66
130.0647	3
133.0284	16
142.159	98
144.0442	5
145.0521	32
146.06	23
147.044	46
158.0963	4
159.0674	9
161.0596	57
170.1898	7
172.039	10
172.0754	6
173.047	51
174.0549	42
186.0547	17
186.0911	6
215.0939	31
216.1016	16
220.0749	6
222.0906	5
233.0603	3
234.0911	3
236.0703	5
238.0861	6
248.071	4
249.0784	20
250.0862	22
251.096	3
252.102	4
262.0852	4
264.0645	5
264.1023	6
265.0733	21
266.0816	6
278.0813	6
280.0971	4
292.097	3
435.2703	8

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285513; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 50
57.0698	63
58.0651	999
70.0651	35
72.0807	33
84.0807	31
86.0964	82
91.0542	7
100.112	454
103.0542	6
105.0696	9
114.1277	70
116.0498	7
117.0569	10
118.0412	39
118.065	5
121.0283	145
121.0395	15
128.1432	30
130.0648	14
133.0283	15
142.1592	24
144.0442	16
144.0808	6
145.0521	45
146.0599	71
147.044	30
158.0598	10
158.0967	5
159.0676	8
161.0596	35
172.039	8
172.0758	5
173.0469	27
174.055	42
180.0805	7
186.0546	17
194.0961	11
196.0763	7
205.0646	9
220.0755	17
221.0846	7
222.0911	13
236.0704	14
238.0865	7
248.0701	6
249.0778	31
250.0863	17
262.0855	7
264.065	4
265.0727	11

NAME: Dronedarone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 557.3044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
INCHI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIKEY: InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C31H44N2O5S
RETENTIONTIME: 11.5
IONMODE: Positive
Links: MassBank EA285514; CAS 141626-36-0; CHEBI 50659; KEGG D02537; PUBCHEM CID; INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N; CHEMSPIDER 180996;
Comment: PrecursorMz=557.3044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 48
161.0597	1
170.1902	117
173.0471	1
186.0548	1
186.0912	1
186.1852	1
214.0859	3
215.0941	6
222.0914	1
249.0788	1
252.0323	18
266.0804	1
279.0883	1
280.0966	1
292.1332	3
294.0792	188
295.0822	2
305.1049	1
308.1275	6
309.1355	7
310.1433	35
311.1463	1
320.1271	1
321.1347	1
321.1708	1
324.1588	48
325.1625	2
336.1587	13
348.1581	2
349.1669	2
350.1742	12
366.1912	2
372.1259	20
379.2011	24
388.1209	29
393.2167	7
421.2479	35
422.256	6
423.2636	10
428.1522	12
435.264	999
436.2666	39
449.2789	4
477.31	5
478.3186	2
479.3259	26
501.241	347
502.2446	13

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285701; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 16
88.0217	92
91.0541	9
105.0703	6
117.0704	6
118.0653	16
127.0325	6
128.049	4
129.0701	48
144.0805	5
145.0762	149
146.0966	75
162.0378	4
176.0535	3
178.0688	999
188.053	96
205.0798	546

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 15
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285702; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
205.0796	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285703; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
91.0539	1
178.0689	3
205.0797	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 45
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285704; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
88.0216	7
91.0539	3
105.0702	1
117.0697	2
118.0651	2
123.0261	2
129.07	7
144.0811	1
145.0759	6
146.0964	18
150.0365	1
178.0685	119
188.0527	3
205.0796	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 60
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285705; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
61.0106	6
88.0216	32
91.0542	33
103.0545	4
105.0699	25
115.0542	2
117.0574	6
117.07	35
118.0652	32
119.0856	5
123.0264	42
127.0322	2
128.0619	3
129.07	58
131.0729	11
132.0807	3
135.0266	6
144.0805	12
145.076	27
146.0966	89
150.0374	13
178.0687	617
188.0528	14
205.0796	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 75
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285706; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 36
58.9951	4
61.0106	20
74.0059	9
77.0384	3
79.0543	10
86.0059	14
88.0216	39
91.0543	224
103.0542	35
104.0498	7
105.0699	101
106.0652	5
115.054	16
117.0574	47
117.0699	130
118.0652	121
119.073	7
119.0852	14
120.0806	3
123.0263	258
128.0497	10
128.0622	35
129.07	147
130.065	24
131.073	47
132.0808	27
135.0264	35
144.0809	43
145.076	29
146.0965	130
148.0218	8
150.0371	55
155.0603	10
178.0686	999
188.0532	19
205.0794	549

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 90
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285707; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 40
58.995	22
59.9904	11
61.0107	64
74.0059	27
77.0386	24
79.0543	59
86.006	34
88.0217	59
91.0543	976
103.0544	195
104.0498	23
104.0622	47
105.07	269
106.0653	14
115.0543	105
117.0574	179
117.07	268
118.0653	300
119.0724	12
119.0855	31
120.0808	18
123.0264	754
128.0497	40
128.0622	196
129.07	242
130.0652	157
131.073	124
132.0809	102
135.0265	85
144.0809	117
145.0761	32
145.0885	13
146.0599	13
146.0966	122
148.022	20
150.0373	94
155.0605	57
178.0686	999
188.0531	13
205.0791	229

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 15
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285708; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
205.0795	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285709; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
178.0693	6
205.0795	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 45
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285710; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
88.0216	9
91.0539	2
105.0699	1
117.0698	2
118.0651	2
123.0263	1
129.0698	6
145.076	5
146.0965	18
150.037	1
178.0685	122
188.053	4
205.0795	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 60
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285711; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
61.0107	5
88.0216	31
91.0542	34
103.0541	3
105.07	22
117.0574	7
117.0699	34
118.0652	32
119.0726	1
119.0856	2
120.0806	1
123.0264	37
127.0322	3
128.0495	2
128.062	3
129.07	55
130.0652	3
131.073	9
135.0263	5
144.0808	7
145.0761	21
146.0965	92
148.0219	1
150.0373	15
178.0687	586
188.053	12
205.0796	999

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 75
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285712; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 41
58.995	5
59.9901	2
61.0106	26
74.0059	6
77.0385	5
79.0542	10
86.0059	13
88.0216	50
91.0543	223
103.0324	3
103.0542	32
104.0496	6
104.0621	5
105.0699	101
106.0651	6
115.0543	15
117.0574	46
117.0699	128
118.0652	122
119.0729	6
119.0854	13
120.0807	5
123.0264	270
127.0324	4
128.0495	14
128.0621	40
129.0699	153
130.0651	31
131.073	49
132.0808	25
135.0264	35
144.0809	48
145.0761	36
146.0601	7
146.0965	130
148.0214	6
150.0372	64
155.0604	13
178.0686	999
188.0529	20
205.0796	578

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 90
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285713; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
58.995	13
59.9902	7
61.0106	52
74.0059	18
77.0386	26
79.0543	60
86.0059	31
88.0216	46
91.0543	927
103.0324	11
103.0542	170
104.0495	18
104.062	40
105.0699	236
106.0651	16
115.0542	99
117.0573	158
117.0699	257
118.0652	281
119.0729	17
119.0855	32
120.0808	18
123.0263	725
127.0323	7
128.0495	30
128.0621	172
129.0699	227
130.0651	143
131.073	118
132.0808	88
135.0263	72
144.0808	95
145.076	28
145.0887	6
146.0601	15
146.0965	113
148.0216	19
150.0372	75
155.0604	67
178.0686	999
188.0526	22
205.0793	236

NAME: Levamisole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 205.0794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2S
RETENTIONTIME: 2.9
IONMODE: Positive
Links: MassBank EA285714; CAS 14769-73-4; KEGG C07070; PUBCHEM CID; INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N; CHEMSPIDER 25037;
Comment: PrecursorMz=205.0794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
88.0216	93
91.0543	6
105.0699	5
117.0699	4
118.0652	16
127.0324	5
128.0496	2
129.0699	48
131.0729	2
135.0263	1
144.0808	5
145.0761	142
146.0964	83
150.0369	2
162.0373	6
176.0531	2
178.0686	999
188.0528	96
205.0795	321

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286101; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
100.1121	999
208.1119	16
250.1591	62

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286102; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
100.1121	53
208.1128	2
295.217	999

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286103; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
58.0651	166
100.1122	999
193.0881	4
208.112	74
250.1593	46
295.2164	570

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286104; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
58.0651	341
100.1121	999
193.0881	7
208.1121	240
250.1588	40

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286105; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 7
58.0651	578
85.0886	4
100.1121	999
193.0885	125
208.1121	347
234.127	9
250.1589	18

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286106; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 7
58.0651	999
85.0886	11
100.1121	813
193.0886	473
207.1034	7
208.1121	330
234.127	13

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286107; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
56.0493	8
58.0651	999
70.065	9
71.0728	13
85.0885	29
91.0542	9
100.1121	353
180.0813	15
192.0805	36
193.0885	647
207.1042	17
208.112	134

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286108; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
58.0648	6
100.112	49
208.1113	1
295.2171	999

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286109; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
58.0651	161
100.1121	999
208.112	71
250.159	37
295.2174	657

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286110; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
56.0493	2
58.0651	317
100.1121	999
193.089	8
208.1119	218
250.1588	33

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286111; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
58.0651	584
100.1121	999
193.0886	102
208.112	338
234.1271	8
250.1589	19

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286112; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
58.0651	999
70.0653	4
71.0731	8
85.0886	15
100.1121	848
180.0809	5
192.0809	7
193.0886	510
194.0961	6
206.0962	9
208.112	324
234.128	17

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286113; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
56.0493	5
58.0651	999
70.0651	5
71.073	17
85.0886	21
91.0542	7
100.1121	395
180.0809	9
192.0806	40
193.0885	668
194.0964	9
206.0965	11
207.1038	10
208.1119	125
234.1277	17

NAME: Trimipramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 295.2169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
INCHI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIKEY: InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H26N2
RETENTIONTIME: 8.7
IONMODE: Positive
Links: MassBank EA286114; CAS 739-71-9; CHEBI 9738; KEGG D00394; PUBCHEM CID; INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N; CHEMSPIDER 5382;
Comment: PrecursorMz=295.2169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
100.1121	999
208.1119	19
250.1588	65

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 35
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286201; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
99.044	242
130.041	135
141.0545	107
201.0758	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 15
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286202; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
99.0441	999
130.0416	60
141.0545	159
201.076	430

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 30
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286203; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
71.0493	25
99.044	999
141.0544	29
201.0758	63

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 45
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286204; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
71.0491	38
99.044	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 60
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286205; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
71.0493	71
99.044	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 75
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286206; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
71.0491	164
99.044	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 90
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286207; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
71.0489	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 15
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286208; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
99.044	999
130.0411	72
141.0545	165
201.0755	324

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 30
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286209; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 4
71.0493	53
99.044	999
130.0418	39
201.0764	50

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 45
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286210; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
71.0493	58
99.044	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 60
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286211; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
71.0492	95
99.044	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 75
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286212; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
99.044	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 90
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286213; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
71.0492	426
99.044	999

NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.1096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
INCHI: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
INCHIKEY: InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N
COLLISIONENERGY: 35
FORMULA: C13H16FN3O6
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA286214; CAS 161599-46-8; PUBCHEM CID; INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N; CHEMSPIDER 9984300;
Comment: PrecursorMz=330.1096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
99.044	199
130.0411	159
141.0547	61
201.0755	999

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289801; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 20
293.8964	6
314.9599	2
402.0331	4
474.9994	46
522.0726	17
546.9449	15
584.9047	5
602.9117	210
628.7916	44
647.9699	5
659.83	3
689.9815	15
712.8135	12
715.861	290
730.8279	25
733.8714	999
769.8682	5
787.8793	8
799.8823	27
817.8926	540

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289802; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
196.1652	69
293.8858	152
602.9128	475
733.871	129
835.9059	999

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289803; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
88.0757	95
196.1703	40
314.9606	24
321.1081	87
339.1221	33
400.9995	413
416.9977	42
431.01	101
449.0205	236
474.9993	448
554.8914	74
602.912	999
625.7469	64

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289804; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 31
88.0755	103
170.0234	62
196.1662	85
200.035	85
245.0931	70
273.0874	342
275.1023	144
293.8959	195
317.963	140
325.9312	129
328.9185	233
339.1231	84
339.9103	126
343.9414	500
357.9217	123
358.9298	83
361.9524	135
369.9189	108
387.9302	137
400.9992	999
405.9437	176
423.8327	112
426.9778	154
431.0085	283
439.7916	373
451.8212	67
456.9908	92
457.8002	87
497.834	468
554.8918	353
584.906	87

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289805; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
70.0648	147
101.9975	164
160.0391	115
170.0237	999
185.0709	263
186.0183	186
187.0264	227
188.0337	315
196.1665	95
200.034	416
201.0417	303
202.0496	151
205.0372	91
213.0652	161
215.0815	111
218.0442	303
243.0756	112
269.941	273
285.9359	582
293.897	345
295.9194	248
299.953	97
313.9306	534
317.9627	310
339.9103	132
343.9403	365
355.8033	122
357.9217	129
383.8002	391
385.8164	123
400.9977	166
423.8332	160

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289806; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
101.9974	728
103.0419	123
104.0498	113
114.034	250
115.0412	80
132.0442	153
141.0201	146
142.0282	124
144.045	171
159.0314	219
160.0031	127
160.039	366
170.0236	999
172.039	163
185.0712	182
188.0338	294
196.1693	114
200.0349	154
242.9172	114
243.9258	123
256.8967	258
257.9409	253
269.9413	302
285.9363	460
293.8995	289
295.9197	214
313.9307	231
325.9323	97
355.8049	228

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289807; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
76.0185	172
89.0386	212
101.9976	999
103.0418	198
104.0129	202
104.0498	100
114.034	603
116.049	173
132.0443	180
141.02	152
142.0283	225
143.0372	175
159.0322	157
160.0395	478
170.0234	543
177.9143	183
188.9196	198
201.9144	149
202.0506	179
257.9409	129
269.9409	207
293.8872	376

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289808; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
149.002	55
293.896	220
474.9984	77
522.0758	67
602.9129	481
733.8662	139
817.8916	139
835.9044	999

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289809; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 21
88.0759	74
196.1676	49
293.8855	97
321.1083	83
325.9293	33
369.9199	28
400.9993	450
405.9435	36
416.9975	46
426.9779	32
431.0103	93
449.0201	335
456.9907	55
474.9996	502
497.8318	37
554.8892	83
584.9022	75
602.9118	999
625.7443	48
628.7913	91
689.982	57

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289810; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 33
88.0758	122
170.0236	95
200.0334	78
201.0416	63
218.045	129
243.0776	73
245.0921	75
273.0866	276
275.1034	137
293.9028	183
297.9352	76
313.9304	100
317.9626	208
321.1078	161
328.9176	161
339.9102	194
343.9417	362
358.9278	64
361.9522	120
369.9197	97
387.9325	200
400.9991	999
405.9424	145
423.833	126
426.9786	206
431.0097	243
439.791	274
449.0208	82
451.8251	54
456.9937	67
457.7987	71
497.8327	461
554.8906	398

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289811; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 41
88.0756	148
101.9973	145
149.0015	120
160.0396	163
161.0471	97
170.0237	999
171.0554	153
172.0388	165
185.0711	205
186.0188	158
187.0262	326
188.0341	507
196.1675	164
200.0342	470
201.042	240
202.0499	135
205.0371	174
213.0659	142
215.0814	236
218.0445	319
243.0752	93
256.8968	125
269.9402	320
273.0875	166
275.1015	123
285.9361	652
293.9026	182
295.9199	261
297.9348	137
299.952	174
313.9311	700
317.9626	459
325.9319	168
328.9183	325
339.9092	151
343.941	492
357.9199	136
383.8011	554
385.817	179
423.8314	238
439.7908	445

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289812; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
70.0649	82
101.9974	603
103.0416	76
104.0127	80
114.0337	320
142.0288	153
144.0444	154
159.0308	93
160.0026	98
160.0391	369
161.0471	116
170.0235	999
171.0554	188
172.0391	232
185.0709	176
188.0344	282
196.1699	100
200.0347	104
201.0422	192
202.0497	153
204.9147	111
243.9249	85
256.8969	266
257.9411	203
269.9407	300
285.9363	411
295.92	260
313.9307	191
325.9326	126
383.8026	111

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289813; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 25
76.018	99
89.0387	138
101.9974	999
103.0417	244
104.0127	119
104.0498	99
114.0337	448
115.0417	194
116.0499	96
142.0291	183
143.0368	160
159.0316	148
160.0394	379
170.0238	418
172.0392	360
177.9149	191
188.0338	179
188.9198	175
201.9149	108
202.0494	123
204.9137	135
242.9181	105
257.9403	136
269.9409	186
293.9003	506

NAME: Iobitridol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 835.9032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
INCHI: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
INCHIKEY: InChIKey=YLPBXIKWXNRACS-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H28I3N3O9
RETENTIONTIME: 1.6
IONMODE: Positive
Links: MassBank EA289814; CAS 136949-58-1; KEGG D01181; PUBCHEM CID; INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N; CHEMSPIDER 59379;
Comment: PrecursorMz=835.9032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
293.8979	10
325.9344	2
402.0308	8
416.9958	3
474.9992	41
522.0732	14
546.945	15
584.9017	7
602.9116	212
628.7921	44
647.9705	6
659.8334	5
689.9801	15
712.8141	7
715.8609	310
730.8245	24
733.8716	999
769.8734	6
787.881	8
799.8821	28
817.8929	516

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290101; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 22
109.0448	271
116.0495	57
123.0239	9
144.0442	4
156.0807	18
159.0602	7
166.065	32
168.0812	3
184.0753	9
221.0635	9
222.0707	2
224.0873	4
234.0711	45
235.0924	8
236.0865	6
242.0954	5
247.08	6
250.1024	6
262.1028	999
280.1131	216
307.1605	146
325.1703	8

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290102; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
109.0444	2
325.1713	999

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290103; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
58.0651	5
109.0448	146
116.0495	19
123.0242	2
156.0808	8
166.0652	14
234.0711	14
236.0865	2
238.0671	3
242.0959	2
250.103	4
262.1026	269
280.1132	20
307.1598	21
325.1711	999

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290104; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 30
58.0651	51
84.0809	11
109.0448	999
116.0494	137
121.045	6
123.024	9
130.0647	7
142.0654	6
144.0448	11
154.0658	6
156.0807	47
166.065	112
168.0802	7
184.0749	7
221.0635	56
222.0717	29
227.0729	18
234.0713	188
235.0915	39
236.0865	31
238.0664	41
242.0963	78
245.077	5
247.079	119
250.1027	40
260.0864	15
262.1025	611
280.1131	19
307.1604	46
325.1713	245

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290105; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 37
58.0652	47
84.0812	14
109.0449	999
116.0496	170
121.0447	16
123.024	14
129.0697	15
130.0648	10
140.0494	20
142.0653	14
144.0444	17
156.0809	43
159.0603	5
166.0652	125
203.0728	6
215.0853	27
216.0816	8
218.0608	22
220.068	17
221.0636	79
222.0717	58
227.0731	96
233.0764	14
234.0715	263
235.0916	29
236.0869	16
238.0665	44
240.0819	18
241.0892	19
242.0968	56
245.0753	6
246.0719	36
247.0792	239
250.1032	43
260.0871	17
261.0948	32
262.1025	163

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290106; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 46
58.0651	51
83.0289	6
84.0805	7
89.0386	9
103.0544	9
109.0448	999
116.0495	187
121.045	19
123.024	14
128.0622	5
129.0696	23
130.0645	10
133.0448	16
139.0538	12
140.0493	56
142.0645	11
154.0645	15
155.0603	7
156.0809	21
159.0606	9
166.065	124
183.0599	8
189.07	5
190.0651	15
207.0608	12
208.0557	12
214.0657	13
215.0853	39
218.0604	25
221.0635	114
222.0716	34
227.0729	127
228.0804	7
233.0756	27
234.0712	236
235.0787	32
238.066	16
240.0812	44
241.0881	33
242.0965	18
245.0646	8
246.0711	155
247.0791	247
250.1034	17
261.0948	32
262.1019	37

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290107; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 54
58.0651	49
83.0292	43
84.081	12
89.0385	35
103.0544	21
109.0449	999
115.0541	15
116.0495	196
121.0452	12
123.0244	10
129.0445	11
129.0696	17
133.0451	16
139.0545	18
140.0495	114
141.0575	6
142.0656	10
146.053	14
154.0652	15
155.0609	19
156.0803	7
159.0604	7
166.0652	80
183.0603	19
190.0654	46
202.078	11
207.0606	49
208.0562	61
209.076	6
214.066	34
215.0853	34
218.0602	20
219.0479	11
220.0676	83
221.0637	154
222.0711	18
226.0661	9
227.073	160
228.0804	12
232.0563	13
233.0764	39
234.0713	127
235.0791	33
237.058	17
238.066	10
240.0807	72
241.0892	19
245.0634	52
246.0713	243
247.0792	123
248.0858	7
259.078	14
260.0862	21
261.0944	18

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290108; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
325.1712	999

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290109; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 17
58.0651	3
109.0447	137
116.0494	14
144.0443	3
156.0806	10
166.0649	12
184.0757	1
234.0709	8
236.0868	3
238.0658	4
242.0958	3
247.0796	3
250.1024	5
262.1025	251
280.1131	21
307.1603	24
325.1711	999

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290110; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 39
58.0651	55
84.0807	10
109.0448	999
116.0494	148
121.0447	8
123.0241	10
123.0603	9
130.065	9
133.0454	3
140.0492	11
142.0652	4
144.0444	12
147.0605	7
154.0651	8
156.0806	53
166.065	103
168.0805	9
184.0757	5
215.0856	11
221.0634	52
222.0711	34
224.0869	6
227.0728	20
234.0712	216
235.0916	37
236.0868	27
238.0661	45
240.0817	5
241.0879	8
242.0963	79
245.0761	5
247.079	120
250.1024	38
260.0869	15
261.0942	9
262.1024	600
280.1138	13
307.1603	55
325.1705	220

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290111; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 49
58.0651	51
72.0805	5
84.0808	19
97.0449	6
103.0541	3
109.0448	999
116.0494	156
121.0449	10
123.0242	14
123.0602	7
125.0401	3
129.0698	16
130.065	11
133.0447	8
140.0493	22
142.065	8
144.0444	15
147.0606	5
154.0651	13
156.0807	44
159.0606	5
166.0651	119
184.0758	3
190.0651	5
215.0855	33
216.0805	4
218.06	16
220.0555	4
220.0682	16
221.0634	78
222.0712	53
227.0728	81
233.076	19
234.0712	250
235.0789	15
235.0916	24
236.0867	18
238.0661	46
240.0807	18
241.0883	25
242.0964	55
245.0755	6
246.071	29
247.079	233
250.1025	40
260.0872	19
261.0946	30
262.1024	151
307.1605	5

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290112; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 66
58.0651	53
72.0806	8
83.0291	9
84.0808	9
89.0384	11
103.0541	5
109.0448	999
115.0543	7
116.0494	191
121.0447	20
123.024	10
123.0605	8
129.0443	4
129.0697	31
130.0653	7
133.0448	12
139.0539	8
140.0493	67
141.0571	4
142.0647	13
146.0526	5
153.0573	4
154.0653	16
155.06	8
156.0807	21
159.0603	8
166.065	124
190.0647	21
195.0601	4
196.0691	6
202.0652	5
202.0774	7
203.0723	9
207.0601	18
208.0555	16
209.0754	5
214.0648	10
215.0853	42
216.0803	7
218.06	31
220.0553	20
220.068	58
221.0634	131
222.0712	47
227.0728	137
228.0804	8
232.0559	4
233.0628	6
233.0759	22
234.0712	221
235.0791	30
237.0584	8
238.0663	16
240.0807	36
241.0885	30
242.0963	19
244.0687	8
245.0636	9
245.0759	6
246.0711	171
247.079	238
250.1027	15
259.0797	4
260.0865	20
261.0948	28
262.1021	43

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290113; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 68
58.0651	51
72.0807	3
83.0291	35
84.0807	6
89.0386	25
97.0447	6
103.0542	16
109.0448	999
115.0542	17
116.0495	181
121.0447	13
123.024	12
123.0605	5
128.062	10
129.0446	13
129.0699	17
130.0651	8
133.0448	16
139.0542	29
140.0494	115
141.0573	10
142.0651	8
146.0526	6
153.0573	4
154.065	13
155.0603	17
156.0809	5
159.0605	6
166.065	74
183.0604	19
189.07	9
190.065	48
195.0603	18
196.0681	5
202.0648	4
202.0775	10
207.0604	43
208.0556	71
209.076	3
214.0651	33
215.0854	33
218.0602	11
219.0476	9
220.0556	17
220.0682	61
221.0634	135
222.0711	18
226.0647	7
227.0728	161
228.0807	14
232.0557	18
233.0632	11
233.0759	36
234.0712	119
235.0791	27
237.0583	14
238.0661	3
240.0807	59
241.0884	16
242.096	4
244.068	11
245.0633	50
246.0712	249
247.079	129
248.087	4
259.0789	12
260.0867	26
261.0946	16

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H21FN2O
RETENTIONTIME: 6.6
IONMODE: Positive
Links: MassBank EA290114; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 25
109.0448	300
116.0494	71
123.024	8
125.0395	1
130.0653	1
144.0443	4
156.0807	24
159.0604	5
166.065	39
168.0809	2
184.0755	10
221.0633	7
222.0713	3
224.0868	7
234.0711	41
235.0914	8
236.0868	8
238.066	7
242.0962	7
247.0791	6
250.1024	12
260.0865	2
262.1026	999
280.113	233
307.1602	152

NAME: Spironolactone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 417.2094
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C5O[C@@]4([C@@]3([C@H]([C@@H]2[C@H](SC(=O)C)C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC3)CC4)C)CC5
INCHI: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
INCHIKEY: InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N
COLLISIONENERGY: 15
FORMULA: C24H32O4S
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA290202; CAS 52-01-7; CHEBI 9241; KEGG C07310; PUBCHEM CID; INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N; CHEMSPIDER 5628;
Comment: PrecursorMz=417.2094, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
417.2098	999

NAME: Spironolactone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 417.2094
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C5O[C@@]4([C@@]3([C@H]([C@@H]2[C@H](SC(=O)C)C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC3)CC4)C)CC5
INCHI: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
INCHIKEY: InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N
COLLISIONENERGY: 15
FORMULA: C24H32O4S
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA290208; CAS 52-01-7; CHEBI 9241; KEGG C07310; PUBCHEM CID; INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N; CHEMSPIDER 5628;
Comment: PrecursorMz=417.2094, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
417.2086	999

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 35
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290301; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
138.0274	3
154.0462	4
174.0525	56
193.0696	322
235.0804	999
391.0988	97

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 15
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290302; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
174.0524	19
193.0695	36
235.0802	108
408.1255	999

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 30
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290303; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
171.0412	5
174.0525	631
193.0695	539
235.0801	999
391.0992	82
408.126	136

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 45
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290304; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
56.0494	13
127.0354	10
137.0327	4
138.0276	18
154.0464	42
171.0416	62
174.0527	999
193.0696	693
199.0369	8
235.0802	315
391.0991	16

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 60
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290305; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
56.0494	56
127.0353	135
134.0402	10
137.0319	5
138.0272	77
145.026	13
150.0271	10
154.0463	301
165.0377	9
168.0381	26
171.0415	95
174.0526	999
176.0437	11
193.0695	451
235.0802	36

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 75
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290306; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
56.0494	117
81.0451	8
127.0354	999
134.04	75
137.0322	11
138.0273	143
145.0259	81
150.0272	50
151.0354	129
152.0509	20
153.0384	40
154.0463	883
157.026	37
165.0383	22
168.0379	124
171.0416	97
174.0525	947
193.0695	211

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 90
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290307; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
56.0495	57
81.0447	4
96.0192	14
101.02	9
107.0294	15
127.0354	999
134.04	59
138.0273	56
145.0259	88
151.0354	89
152.0503	9
153.0384	54
154.0463	323
157.0261	37
165.0258	16
165.0376	5
168.0379	56
169.0259	8
171.0414	16
174.0525	139
176.0422	3
193.0696	18

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 15
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290308; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
193.0692	36
235.0798	102
391.0978	3
408.1255	999

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 30
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290309; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
56.0493	2
154.0462	4
171.0422	4
174.0526	640
193.0696	543
219.0484	3
235.0802	999
391.0989	90
408.1255	113

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 45
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290310; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
56.0495	15
127.0354	7
138.0274	19
151.0357	2
154.0463	40
171.0416	69
174.0526	999
176.043	2
193.0696	709
199.0367	6
219.0487	13
235.08	290
391.0996	15

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 60
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290311; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
56.0494	46
81.0443	2
127.0354	143
137.0317	4
138.0273	71
145.0259	12
150.0271	12
151.0353	28
152.0503	2
153.0385	5
154.0463	292
164.0426	2
165.038	10
168.0379	26
171.0416	100
174.0525	999
176.0428	6
193.0695	447
199.0371	5
235.0797	40

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 75
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290312; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
55.0289	6
56.0495	110
81.0446	7
96.0192	6
107.0294	7
127.0355	999
134.04	70
137.0321	7
138.0275	157
145.0261	86
150.0274	42
151.0355	128
152.0512	12
153.0387	38
154.0464	858
157.0262	44
165.0383	15
168.0381	99
169.0264	7
171.0417	106
174.0526	909
176.0429	10
193.0697	212

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 90
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290313; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 24
55.029	3
56.0494	44
96.0193	11
101.0197	9
107.0291	15
127.0354	999
134.04	63
137.0322	1
138.0273	59
145.0259	92
150.0274	20
151.0354	87
152.0505	8
153.0385	55
154.0463	342
157.0259	43
164.0426	2
165.0258	24
165.0382	8
168.0379	53
169.026	8
171.0416	12
174.0525	135
193.0695	21

NAME: Sitagliptin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 408.1254
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
INCHI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
INCHIKEY: InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
COLLISIONENERGY: 35
FORMULA: C16H15F6N5O
RETENTIONTIME: 5.2
IONMODE: Positive
Links: MassBank EA290314; CAS 486460-32-6; CHEBI 40237; PUBCHEM CID; INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N; CHEMSPIDER 3571948;
Comment: PrecursorMz=408.1254, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
127.0356	3
134.0403	1
138.0274	3
150.0272	1
154.0464	6
174.0525	55
193.0696	334
235.0802	999
391.0986	94

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292201; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
444.9852	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292202; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
790.9876	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292203; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
98.9839	999
444.9853	241

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292204; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292205; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
98.9838	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292206; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292207; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292208; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
790.9868	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292209; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
98.9839	999
444.9857	300

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292210; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292211; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292212; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
98.9838	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292213; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 790.9896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
INCHIKEY: InChIKey=ZDYYWMSLMLTXDM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H9F26O4P
RETENTIONTIME: 18.1
IONMODE: Positive
Links: MassBank EA292214; PUBCHEM CID; INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N; CHEMSPIDER 10330029;
Comment: PrecursorMz=790.9896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
444.9853	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292301; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
544.9781	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292303; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
98.984	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292304; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292305; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
98.984	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292306; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292307; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292309; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292310; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
98.9839	999
325.9467	89

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292311; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
98.9839	999
325.9579	128

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292312; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
98.9839	999
325.947	169

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292313; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Bisperfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 990.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
INCHI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
INCHIKEY: InChIKey=AFWOYEYXUDHGHF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H9F34O4P
RETENTIONTIME: 20.4
IONMODE: Positive
Links: MassBank EA292314; CAS 678-41-1; PUBCHEM CID; INCHIKEY AFWOYEYXUDHGHF-UHFFFAOYSA-N; CHEMSPIDER 2288808;
Comment: PrecursorMz=990.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
325.9584	35
544.9787	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292402; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
98.9838	130
444.9854	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292403; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
98.9838	999
444.9854	58

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292404; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
98.9838	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292405; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
80.9734	8
98.9839	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292406; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
80.9734	21
98.9839	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292407; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
80.9734	37
98.9839	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292408; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
98.9839	113
444.9854	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292409; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
98.9838	999
444.9856	59

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292410; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
98.9838	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292411; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
80.9734	9
98.9839	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292412; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
80.9733	29
98.9838	999

NAME: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 444.9869
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
INCHIKEY: InChIKey=FZTRDYSPWWJCOF-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H6F13O4P
RETENTIONTIME: 12.1
IONMODE: Positive
Links: MassBank EA292413; INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N; CHEMSPIDER 28290256;
Comment: PrecursorMz=444.9869, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
80.9732	35
98.9838	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292502; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
98.9841	130
544.9795	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292503; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292504; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292505; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
98.984	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292506; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 1
98.984	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292507; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292508; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
98.9841	145
544.9793	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292509; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292510; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292511; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
98.9839	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292512; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
80.9733	28
98.9839	999

NAME: Perfluorodecyl phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 544.9805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
INCHI: InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
INCHIKEY: InChIKey=MIABSAQIFYEDJP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H6F17O4P
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank EA292513; CAS 576-16-9; PUBCHEM CID; INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N; CHEMSPIDER 8319248;
Comment: PrecursorMz=544.9805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 2
80.9734	31
98.9839	999

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293101; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
141.0143	362
158.041	999
197.9683	210

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293102; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
158.0411	445
380.981	999

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293103; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
141.0147	115
158.041	999

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293104; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
141.0146	926
158.0409	999
195.9608	77

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293105; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 2
141.0144	999
158.0409	218

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293106; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 3
141.0144	999
141.0263	62
195.9611	30

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293107; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
141.0144	999
141.0259	385
195.9602	55

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293108; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
141.0142	126
158.0409	999
197.9679	68
380.9809	632

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293109; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
141.0145	175
158.041	999
197.9675	45

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293110; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 3
141.0145	754
158.0411	999
195.964	87

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293111; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 3
141.0145	999
158.041	230
195.9646	55

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293112; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 2
141.0145	999
195.964	62

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293113; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 3
141.0145	999
141.0255	329
195.9604	111

NAME: Teflubenzuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 380.9815
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
INCHI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIKEY: InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H6Cl2F4N2O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank EA293114; CAS 83121-18-0; CHEBI 39387; PUBCHEM CID; INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N; CHEMSPIDER 82833;
Comment: PrecursorMz=380.9815, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
141.0143	352
158.041	999
195.9604	146
197.9682	156

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293301; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
110.0715	5
113.0168	21
119.9669	4
131.9671	402
143.0512	24
146.9777	12
148.9937	4
167.0383	2
168.0466	448
169.0542	999
172.9808	24
174.9729	6
185.049	5
186.9966	12
188.0043	2
203.0153	33
204.0231	81
206.015	164
220.018	71

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293302; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 22
86.0058	1
110.0712	9
113.0166	47
131.967	615
142.0431	1
143.0513	7
146.9777	13
147.962	1
148.9934	3
152.0281	1
167.0386	1
168.0464	300
169.0542	851
172.9808	16
174.9728	8
185.0497	2
186.9965	6
203.0153	12
204.0229	68
206.0148	123
220.0179	17
250.0161	999

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293303; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 27
70.9949	1
78.9406	1
86.0058	11
109.0632	2
110.0713	25
111.0787	1
113.0168	113
119.9668	5
131.9669	992
142.0429	2
143.051	8
146.9779	17
147.962	2
147.9857	15
148.9934	5
152.0276	3
167.0387	5
168.0465	261
169.0543	999
172.9809	15
174.9726	33
186.9966	2
188.0048	2
203.0157	4
204.0231	42
206.0148	53
250.0161	35

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293304; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 37
54.0338	1
57.0447	5
63.9946	2
69.0445	1
70.9949	2
78.9402	1
86.0059	20
87.0136	1
109.0634	6
110.0713	122
111.079	17
112.0085	1
113.0168	297
118.959	1
119.9668	10
121.9826	3
127.0198	6
131.967	999
132.9746	6
135.0666	1
141.0352	1
142.0434	8
143.0511	10
146.9778	27
147.9856	46
148.9929	1
152.0277	3
153.0227	9
167.0384	14
168.0464	141
169.0544	700
171.9734	1
172.9809	20
174.9727	47
203.0149	2
204.0228	9
206.015	6

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293305; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 45
54.0338	6
57.0447	8
63.9948	2
70.995	19
78.9402	3
86.0059	26
87.0137	1
87.9951	1
96.056	2
97.0636	1
98.0712	1
108.0557	2
109.0635	8
110.0713	242
111.0791	92
112.0092	5
113.0169	475
115.033	1
118.959	2
119.967	18
121.9824	4
125.082	4
126.0116	2
127.0199	15
131.9671	999
132.9747	18
135.0666	2
138.0122	3
142.0433	24
143.0512	5
145.9698	1
146.9778	39
147.9857	45
149.9767	1
152.0275	4
153.023	19
154.0308	2
167.0386	19
168.0463	43
169.0542	323
171.9733	5
172.9808	17
174.9728	39
203.0158	1
206.0147	1

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293306; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 63
54.0338	14
57.0447	17
58.9951	2
59.9902	3
61.9793	1
63.995	1
68.0371	2
69.0447	11
70.995	84
78.0106	3
78.9403	6
79.0292	2
81.0446	4
82.0528	2
83.0605	6
86.0059	56
87.0138	4
87.9948	11
90.0105	3
95.9905	1
96.0556	15
97.04	2
97.0635	2
98.0059	2
98.0711	4
99.0011	5
100.0093	2
101.0167	3
108.0557	8
109.0636	8
110.0713	303
111.0791	197
112.009	8
113.0168	645
115.0323	3
118.959	4
119.9669	32
121.9823	3
123.0668	1
125.0823	9
126.0121	14
127.02	11
128.0274	1
128.0405	1
131.9671	999
132.9747	43
134.9545	3
135.066	2
138.0119	6
142.0433	26
143.0518	1
146.9778	45
147.9619	1
147.9857	28
152.028	2
153.0229	26
154.031	5
167.0386	22
168.0469	13
169.0544	105
171.9731	10
172.9806	6
174.9727	33

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293307; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 59
54.0338	24
57.0447	36
58.995	11
59.9903	6
61.9794	3
63.9946	2
68.0371	5
69.0447	36
70.995	209
71.9903	5
78.0105	3
78.9404	19
79.0289	8
81.0447	12
82.0527	6
83.0603	20
83.9902	8
86.0059	166
87.0139	5
87.9948	31
90.0101	3
95.0479	3
95.9902	4
96.0557	73
97.0395	8
97.0635	5
98.0059	13
98.0713	12
99.0011	12
100.0089	3
101.0169	7
108.0557	17
109.0632	7
110.0713	368
111.0791	301
112.009	8
113.0168	822
115.0324	6
118.9592	8
119.9669	53
123.0663	2
125.0821	6
126.012	26
127.0198	9
128.0277	2
131.967	999
132.9747	96
134.9538	3
135.0664	2
138.0121	11
142.0433	18
146.9777	57
147.9855	14
153.023	38
154.0307	5
167.0386	24
169.0546	35
171.9728	11
174.9726	20

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293308; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 20
110.0712	9
113.0168	53
119.9669	2
131.9669	643
143.0512	7
146.9777	11
148.9934	3
152.0273	2
167.0385	1
168.0464	320
169.0541	866
172.9808	18
174.9726	7
185.0492	3
186.9965	7
203.0152	13
204.023	63
206.0148	131
220.0177	15
250.016	999

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293309; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 27
70.9951	1
86.0059	10
109.0634	2
110.0712	23
113.0168	126
119.9669	4
121.9823	1
131.9668	999
142.0431	1
143.0511	9
146.9778	17
147.9615	2
147.9855	14
148.9933	6
152.0274	3
153.0224	1
167.0386	6
168.0464	261
169.0541	968
172.9809	14
174.9726	33
186.9965	3
188.0044	2
203.0153	5
204.023	39
206.0148	52
250.016	34

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293310; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 33
54.0338	1
57.0447	4
63.9949	1
69.0446	1
70.9949	2
86.0059	22
109.0636	4
110.0713	116
111.0791	14
112.0091	1
113.0168	309
119.9668	10
121.9824	3
127.0198	5
131.9668	999
132.9746	5
141.0356	2
142.0433	9
143.0511	9
146.9778	31
147.9856	44
148.9933	2
152.0276	3
153.0228	9
167.0386	15
168.0464	139
169.0542	715
172.9808	20
174.9726	50
188.0043	1
203.0153	3
204.0228	11
206.0148	6

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293311; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 42
54.0338	8
57.0447	7
63.9949	4
69.0448	1
70.995	18
78.9403	2
86.0059	27
87.0136	2
87.9946	2
96.0554	2
97.0636	1
108.056	2
109.0633	8
110.0713	241
111.079	96
112.0089	5
113.0168	475
118.9592	2
119.9668	19
121.9825	4
125.0821	6
126.0118	2
127.0198	14
131.9668	999
132.9746	16
135.0665	2
138.0125	2
141.0354	3
142.0432	24
143.051	4
145.97	2
146.9778	43
147.9855	44
148.9934	1
152.0275	2
153.0229	21
167.0385	20
168.0464	44
169.0542	344
171.9727	6
172.9809	14
174.9726	41

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293312; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 51
54.0338	13
57.0447	15
58.995	2
59.9902	3
63.9948	2
69.0447	9
70.995	82
78.9404	6
81.0447	4
82.0526	2
83.0603	5
86.0058	53
87.0137	3
87.9948	9
90.0105	2
96.0555	13
97.0393	2
97.0635	3
98.0057	2
98.0711	3
99.001	3
108.0555	9
109.0634	10
110.0712	309
111.079	191
112.0088	7
113.0167	639
115.0323	3
118.9592	3
119.9668	28
125.0819	8
126.012	11
127.0198	10
128.0402	2
131.9668	999
132.9746	45
134.9542	3
135.0667	3
138.0121	6
142.0432	25
143.0505	1
146.9777	45
147.9855	25
153.0228	25
154.0306	6
167.0385	19
168.0461	8
169.0541	97
171.9729	12
172.9806	5
174.9726	34

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293313; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 51
54.0337	20
57.0447	39
58.995	7
59.9902	9
61.9792	5
68.0366	4
69.0447	36
70.995	205
71.9902	3
78.9403	18
79.0288	5
81.0446	12
82.0524	7
83.0603	15
83.9904	3
86.0058	158
87.014	4
87.9948	31
95.0479	3
96.0556	71
97.0398	7
97.0635	4
98.0057	14
98.0712	13
99.0011	10
100.009	5
101.0167	5
108.0555	16
109.0633	9
110.0712	371
111.079	302
112.0089	9
113.0167	811
115.0322	4
118.9586	4
119.9668	52
125.082	7
126.0119	29
127.0199	7
131.9669	999
132.9746	91
138.0119	7
142.0433	16
146.9777	57
147.9853	14
153.0228	33
167.0383	22
168.0469	5
169.0543	40
171.973	14
174.9725	20

NAME: Clothianidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
INCHI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIKEY: InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H8ClN5O2S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA293314; CAS 210880-92-5; CHEBI 39178; PUBCHEM CID; INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N; CHEMSPIDER 184723;
Comment: PrecursorMz=250.016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 19
110.0713	4
113.0168	18
119.9669	4
131.9669	408
143.051	23
146.9777	10
148.9935	4
167.0384	2
168.0464	449
169.0541	999
172.9807	22
174.9728	5
185.0489	4
186.9964	9
188.004	1
203.0151	33
204.023	87
206.0148	161
220.0178	75

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293401; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
139.0306	1
163.0309	1
164.0395	1
188.0417	1
199.0162	2
251.0025	730
263.0033	1
273.0299	1
291.0334	73
301.0626	1
309.0083	3
309.0447	3
323.0233	2
337.039	999

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293402; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
251.0027	10
337.0395	37
406.0722	999

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293403; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 19
70.0402	2
139.0307	2
163.0315	1
164.0385	5
188.0252	1
188.0413	1
210.0455	1
251.0026	999
264.9823	2
279.0343	3
291.0337	54
295.999	1
309.0077	2
309.0459	1
323.0232	22
337.0391	236
348.0292	1
406.073	217
408.0765	1

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293404; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
70.0399	1
126.9946	1
129.0698	3
141.0094	1
152.0618	1
163.0306	1
164.0386	10
181.0641	1
187.0309	5
188.0385	8
223.0076	9
251.0023	999
256.0633	1
261.9936	2
263.0022	1
264.9817	34
273.0314	1
291.0338	16
323.0233	12
337.0368	2

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293405; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 30
70.0401	1
86.9999	1
110.9991	5
117.0703	1
126.9944	2
128.0618	1
129.0102	1
129.0699	13
139.0057	36
141.0101	27
149.0153	1
152.062	52
153.0698	26
164.0386	5
179.0597	2
181.0647	30
182.9759	1
187.0308	52
188.0387	169
202.0179	3
208.9928	1
215.026	21
216.0334	16
223.0075	109
251.0025	999
261.9938	3
263.002	1
264.9817	93
273.031	2
291.034	3

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293406; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 40
51.0228	11
70.0402	5
75.0229	13
77.0387	6
79.0178	7
86.9995	40
93.0338	4
98.9995	9
105.0335	3
110.9995	102
114.9947	5
115.0542	4
128.062	5
129.01	25
129.0699	51
139.0057	683
140.0024	5
141.0102	356
149.0151	14
151.0542	11
152.062	409
153.0698	321
162.023	5
173.0151	11
174.0225	6
179.0602	16
180.0567	5
181.0648	238
182.9759	16
187.0308	156
188.0387	967
202.018	73
208.9917	36
215.0258	149
216.0335	59
223.0075	323
251.0028	999
261.9953	5
264.9816	223
273.0319	3

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293407; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 57
50.0149	5
51.0229	16
53.0022	3
70.04	6
74.015	4
75.0229	111
77.0385	9
79.0181	7
80.0257	6
84.0557	2
84.9837	4
86.9996	65
88.9785	4
89.0384	8
93.0334	4
98.9997	10
105.0447	4
110.9995	195
114.9942	5
115.0541	5
117.0697	4
124.0075	6
125.0152	4
128.0619	15
129.0101	41
129.0698	28
137.9864	3
139.0057	999
140.0031	8
141.0101	445
149.0153	28
151.0539	23
152.062	423
153.0698	441
154.9893	18
162.023	19
163.0306	2
169.0657	3
173.0151	34
174.0227	17
179.0601	19
180.0568	4
181.0647	206
182.976	23
186.023	6
187.0306	69
188.0386	570
202.0178	121
208.9918	52
215.0257	94
216.0335	15
223.0074	87
228.0334	3
251.0018	99
264.9817	56
337.0368	3
408.0744	2

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293408; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
337.0388	35
406.0712	999

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293409; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
70.04	1
139.0309	2
163.0311	1
164.0386	4
210.0442	1
251.0023	999
263.002	1
264.981	2
273.0311	1
279.0335	3
291.0334	54
294.9909	1
309.008	2
309.0442	2
323.0231	22
337.0391	236
348.03	1
406.0718	193

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293410; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 21
126.9943	1
129.0698	2
139.0308	1
141.0103	1
152.0618	1
164.0386	10
181.0645	1
187.0308	4
188.0386	9
215.0253	2
223.0073	8
251.0022	999
256.0644	2
261.9942	2
263.002	1
264.9815	34
273.0305	1
279.0333	1
291.0333	15
295.9995	1
323.0232	12

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293411; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
70.0399	1
86.9995	1
98.9997	1
110.9993	5
115.0538	1
126.9944	2
128.0623	1
129.01	1
129.0698	13
139.0056	36
141.0101	26
149.0155	1
151.0538	1
152.0619	55
153.0698	29
163.0308	1
164.0385	5
179.0602	3
180.057	1
181.0647	31
182.9762	2
187.0308	54
188.0387	184
202.0176	2
208.9917	1
215.0257	24
215.0372	2
216.0335	17
223.0075	116
251.0023	999
256.065	1
261.9941	2
263.0025	1
264.9816	102
273.0309	2
291.0332	3
323.0231	1
337.0269	1

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293412; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 60
50.0151	2
51.0229	10
70.04	6
75.0229	15
77.0385	4
79.0178	4
80.0257	3
86.9996	40
88.9789	5
89.0386	2
93.0335	5
98.9995	11
103.0541	2
105.0331	2
110.9996	98
114.9945	4
115.0541	3
116.0615	2
117.0697	5
124.0075	3
125.0153	5
126.9945	6
128.0621	8
129.0101	24
129.0698	53
139.0058	724
140.0029	6
141.0102	372
149.0151	14
151.0542	17
152.062	436
153.0698	324
154.9894	8
162.0227	3
163.0307	5
173.0151	13
174.0231	6
179.0602	17
180.0572	5
181.0648	271
182.9761	17
186.023	5
187.0309	184
188.0388	999
202.0179	85
208.9918	46
215.0257	151
215.0375	9
216.0336	68
223.0075	384
228.0339	4
232.9914	4
236.9868	8
251.0025	969
261.9939	7
264.9817	266
273.0302	2
337.0277	1
337.0459	7
339.0338	1

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293413; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 61
50.015	3
51.0229	18
53.0021	3
70.0399	6
74.0149	4
75.0229	109
77.0386	10
79.0179	6
80.0256	5
84.0557	2
84.9839	5
86.9996	62
88.9789	5
89.0385	5
93.0334	6
98.9996	12
103.0542	2
105.0446	4
110.9996	203
114.9945	7
115.0541	7
116.0621	3
117.0698	4
124.0074	5
125.0154	3
126.9944	2
128.062	11
129.0101	39
129.0698	29
137.9865	5
139.0057	999
140.0027	6
141.0102	466
149.0152	28
151.0541	27
152.062	459
153.0699	470
154.9893	16
162.0229	18
169.0648	2
173.0152	43
174.023	20
179.0602	18
180.057	5
181.0647	205
182.9762	25
186.0232	4
187.0308	71
188.0387	614
195.9581	2
202.0179	129
208.9918	58
215.0257	100
216.0335	20
223.0074	90
228.0338	4
236.9867	5
251.0022	104
261.9951	3
264.9816	61
408.0737	2

NAME: Difenoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 406.072
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
INCHI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
INCHIKEY: InChIKey=BQYJATMQXGBDHF-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H17Cl2N3O3
RETENTIONTIME: 14.1
IONMODE: Positive
Links: MassBank EA293414; CAS 119446-68-3; PUBCHEM CID; INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N; CHEMSPIDER 77730;
Comment: PrecursorMz=406.072, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
139.0308	1
164.0387	1
199.0156	1
251.0024	744
256.0649	1
263.0023	1
273.0312	1
291.0337	75
301.0626	1
309.0078	2
309.0443	3
323.0233	2
337.039	999
348.029	1

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293501; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
313.1539	999

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293502; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
133.0644	102
149.0594	999
313.154	451

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293503; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
133.0646	280
149.0595	999
313.1464	26

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293504; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
91.054	18
93.0695	21
105.0701	21
133.0647	412
149.0595	999
313.155	19

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293505; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
77.0383	25
91.0541	264
93.0698	114
105.0698	232
119.0601	126
121.0651	43
133.0646	557
133.0767	143
149.0595	999

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293506; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 10
77.0383	96
79.0544	89
91.0541	999
93.0699	141
103.0543	120
105.0697	834
119.0602	321
133.0647	426
133.0758	299
149.0595	577

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293507; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 12
65.0385	52
77.0385	151
79.0542	159
91.0542	999
103.054	166
105.0449	70
105.0698	616
106.0412	41
119.0602	179
133.0645	107
133.0758	116
149.06	58

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293508; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
133.0646	108
149.0595	999
313.1541	456

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293509; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
133.0646	248
149.0596	999

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293510; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
91.0541	21
93.0697	18
103.0547	4
105.0698	12
121.0642	4
133.0646	383
149.0595	999

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293511; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
77.0384	15
79.0541	24
91.0542	226
93.0698	125
103.0542	27
105.0449	10
105.0697	187
109.0646	16
119.0602	138
121.0647	23
123.0802	11
133.0647	530
133.0758	118
149.0595	999

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293512; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 16
65.0384	25
77.0384	77
79.0542	96
91.0541	999
93.0698	191
103.0542	121
105.0445	38
105.0697	742
109.0645	30
119.0602	339
121.0647	39
123.0805	27
133.0647	378
133.0758	274
149.0595	597
313.147	24

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293513; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 16
65.0385	34
77.0385	130
79.0541	208
91.0541	999
93.0698	44
103.0541	149
105.0446	84
105.0697	655
106.0413	29
109.0647	25
119.0602	171
123.0799	9
133.0646	119
133.0758	148
149.0596	77
313.1549	12

NAME: Methoxyfenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 369.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
INCHI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
INCHIKEY: InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C22H28N2O3
RETENTIONTIME: 10.9
IONMODE: Positive
Links: MassBank EA293514; CAS 161050-58-4; CHEBI 38449; PUBCHEM CID; INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N; CHEMSPIDER 94755;
Comment: PrecursorMz=369.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
149.0591	40
313.1543	999

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 35
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293601; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
91.0542	1
98.0601	40
115.0546	1
116.0707	413
117.0699	12
117.1022	10
119.0856	212
136.1122	3
144.0657	291
158.1176	61
161.092	5
186.1127	344
203.1391	999
235.1803	2

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 15
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293602; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 15
72.0809	8
91.0542	4
98.0601	16
116.0708	356
117.0693	4
117.1023	29
119.0856	999
136.1123	5
144.0657	260
158.1177	41
161.0922	8
186.1127	320
203.1392	336
235.1807	5
321.2174	171

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 30
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293603; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
55.0542	1
72.0808	22
91.0541	4
98.0601	61
114.128	1
116.0707	212
117.0699	7
117.1023	25
119.0854	999
120.0895	1
144.0656	18
158.1176	8
186.1126	5
203.1438	6
235.1811	1

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 45
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293604; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
55.0542	4
72.0808	28
91.0544	7
98.0601	68
116.0706	103
117.0699	9
117.1023	12
119.0855	999
158.1175	1

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 60
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293605; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 13
55.0542	8
72.0808	33
79.0542	1
91.0543	38
93.0699	2
98.0601	45
103.0544	2
104.0618	1
116.0707	67
117.07	43
117.1025	4
119.0855	999
203.1416	1

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 75
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293606; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
55.0542	13
72.0808	46
77.0386	2
79.0543	8
91.0542	174
93.0699	16
98.06	39
103.0542	26
104.062	17
115.0542	6
116.0706	31
117.0699	161
119.0854	999
120.0889	1
131.0605	5

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 90
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293607; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
53.0386	2
55.0542	16
65.0385	3
72.0808	73
77.0386	20
78.0466	2
79.0542	32
91.0543	536
93.0699	59
98.06	34
102.0466	2
103.0542	131
104.062	94
105.0448	8
109.065	1
115.0542	36
116.0707	14
117.0699	390
119.0855	999
131.0604	18
186.1108	2

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 15
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293608; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 16
72.0808	7
91.0542	4
98.0601	16
116.0707	323
117.07	6
117.1022	30
119.0855	999
120.0889	2
136.1122	4
144.0656	239
158.1175	38
161.092	8
186.1126	298
203.1392	304
235.1806	3
321.2171	157

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 30
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293609; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
55.0542	1
72.0808	23
91.0543	3
98.0601	59
116.0707	199
117.0699	5
117.1023	25
119.0855	999
144.0655	16
158.1176	8
186.1125	6
203.1399	4

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 45
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293610; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
55.0542	3
72.0808	27
91.0541	6
98.06	61
116.0707	98
117.0699	8
117.1022	11
119.0854	999
158.1173	1

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 60
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293611; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
55.0542	7
72.0808	29
79.0542	1
91.0543	36
93.0699	2
98.0601	43
103.0543	2
104.062	1
115.0542	1
116.0707	61
117.0699	39
117.1023	3
119.0855	999
120.0888	1

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 75
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293612; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
55.0542	11
72.0808	43
77.0385	2
79.0542	6
91.0543	157
93.0699	13
98.0601	33
103.0542	23
104.0621	14
115.0543	3
116.0706	29
117.07	143
119.0855	999
131.0604	5

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 90
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293613; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
53.0386	1
55.0543	15
65.0386	2
72.0808	65
77.0387	17
78.0464	2
79.0543	23
91.0543	482
93.0699	47
98.0601	29
102.0463	1
103.0543	118
104.0621	86
105.0447	8
109.0648	1
115.0542	29
116.0708	13
117.07	339
119.0855	999
120.0889	2
131.0604	16

NAME: Iprovalicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.2173
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC(C)OC(=O)NC(C(=O)N[C@@H](C)c1ccc(C)cc1)C(C)C
INCHI: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1
INCHIKEY: InChIKey=NWUWYYSKZYIQAE-LBAUFKAWSA-N
COLLISIONENERGY: 35
FORMULA: C18H28N2O3
RETENTIONTIME: 11.4
IONMODE: Positive
Links: MassBank EA293614; CAS 140923-17-7; PUBCHEM CID; INCHIKEY NWUWYYSKZYIQAE-LBAUFKAWSA-N; CHEMSPIDER 155431;
Comment: PrecursorMz=321.2173, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
98.0601	39
115.0543	2
116.0706	403
117.0699	9
117.1022	10
119.0856	205
136.112	4
144.0656	268
158.1175	61
161.092	5
186.1125	336
203.139	999
235.1807	2

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293701; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
121.0649	21
122.0727	2
154.0443	1
169.0683	999

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293702; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
121.065	141
122.0725	8
123.0804	1
141.0736	1
169.0682	999
226.0898	80

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293703; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
77.0385	3
91.0543	9
93.0699	24
121.0649	418
122.0725	51
123.0804	6
141.0731	2
153.037	3
154.0446	2
169.0681	999

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293704; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
77.0386	11
91.0543	34
93.07	89
95.0856	1
105.0448	2
107.0493	5
109.0644	1
121.0648	999
122.0727	261
123.0805	12
141.0734	4
153.037	10
154.0448	10
169.0684	353

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293705; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 22
53.0384	2
67.0542	3
77.0386	36
79.0544	1
91.0543	90
93.07	183
94.0777	1
95.0491	2
95.0855	1
103.0543	3
105.0448	12
105.0697	1
107.0492	31
109.0647	2
121.0649	999
122.0727	471
123.0804	14
125.0418	1
141.0734	1
153.0369	14
154.0447	30
169.0677	50

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293706; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
53.0386	15
55.0179	1
58.0288	1
65.0385	3
67.0543	9
77.0387	189
78.0465	6
79.0542	11
81.0336	3
91.0543	312
93.07	365
94.0777	9
95.0492	14
95.0851	2
103.0543	14
104.0619	4
105.0448	77
105.0698	4
107.0492	234
108.0566	1
109.065	8
111.0262	3
121.0649	999
122.0727	778
123.0804	14
125.0422	3
126.05	2
139.0215	1
153.0368	11
154.0448	59

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293707; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
51.0228	4
53.0386	49
58.029	7
65.0386	9
67.0543	20
77.0386	599
78.0466	23
79.0543	73
81.0335	8
91.0543	738
92.0622	5
93.0699	516
94.0777	25
95.0492	45
95.0853	4
103.0542	42
104.0621	26
105.0447	275
107.0492	971
108.0569	10
109.0647	15
111.0263	16
120.0573	2
121.0649	999
122.0726	965
123.0807	12
125.0414	9
126.0497	11
139.0215	10
153.036	9
154.0447	66

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293708; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
91.0545	1
93.07	1
121.0649	130
122.0725	7
123.0804	1
154.0443	1
169.0682	999
226.0897	76

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293709; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
77.0389	2
91.0542	8
93.0699	22
121.0647	376
122.0726	48
123.0804	5
141.0732	2
153.0368	2
154.0441	1
169.0681	999
226.0901	2

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293710; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
77.0386	10
91.0543	32
93.07	93
95.0856	1
105.0448	3
107.0494	5
121.0649	999
122.0727	252
123.0804	12
141.0733	4
153.0369	11
154.0447	10
169.0683	341

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293711; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
53.0386	1
67.0543	2
77.0386	35
79.0544	1
91.0543	80
93.07	166
94.0776	1
95.0491	1
95.0854	1
103.0542	1
105.0448	11
107.0492	30
109.0648	3
121.0649	999
122.0726	435
123.0804	13
141.0732	2
153.0369	11
154.0447	26
169.0683	49

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293712; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
53.0386	12
58.0287	2
65.0386	2
67.0543	8
77.0387	179
78.0465	4
79.0543	12
81.0335	2
91.0543	279
93.07	343
94.0413	1
94.0778	7
95.0492	13
95.0856	2
103.0543	15
104.0622	4
105.0448	73
105.07	4
106.0415	1
107.0493	225
108.0569	1
109.0648	10
111.0263	3
119.0602	1
121.0648	999
122.0726	730
123.0805	15
125.0419	4
126.0499	3
139.0216	2
153.037	10
154.0447	58
169.0681	7

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293713; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 36
51.023	3
53.0386	46
55.0179	2
58.0288	6
65.0386	14
67.0542	15
77.0387	592
78.0464	26
79.0543	81
81.0335	11
91.0543	741
92.0621	4
93.07	544
94.0413	4
94.0777	25
95.0492	50
95.0856	5
103.0543	45
104.0621	30
105.0448	277
105.07	14
106.0414	3
107.0492	987
108.0569	10
109.0648	15
111.0263	19
119.0605	4
120.0569	3
121.0649	999
122.0727	964
123.0805	14
125.0419	8
126.0498	11
139.0212	12
153.037	8
154.0447	66

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H15NO2S
RETENTIONTIME: 10.4
IONMODE: Positive
Links: MassBank EA293714; CAS 2032-65-7; CHEBI 38508; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
121.065	20
122.0723	1
169.0684	999

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293801; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
111.995	4
139.9899	46
272.0935	2
307.0631	999

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293802; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
139.9896	14
307.0638	36
343.0399	999

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293803; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
111.9947	2
114.0107	5
139.9898	182
195.9465	1
253.0752	1
271.0854	5
272.094	11
307.0636	999
343.04	565

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293804; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
78.0339	10
94.0286	1
96.0444	8
111.9949	12
114.0106	30
139.9899	195
242.081	1
243.0918	4
253.0772	1
254.084	5
264.0572	2
271.0867	207
272.0945	197
279.069	1
289.0526	47
305.0485	2
306.0543	1
307.0634	999
328.0163	1

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293805; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 51
76.0185	2
78.0339	106
94.0288	25
96.0445	87
111.995	122
112.0393	14
113.0024	4
114.0106	86
130.0054	12
139.9899	351
152.0622	17
167.0605	8
177.0574	6
195.0557	9
196.0635	6
202.077	5
204.0801	2
212.0268	9
216.0811	5
217.0886	9
227.0732	10
228.0805	15
229.0882	19
230.0369	9
238.0423	12
240.0575	3
242.0835	25
243.0919	111
244.0761	4
244.0996	55
245.0824	8
246.0785	2
253.0763	60
254.0841	101
255.092	2
262.0421	8
264.0577	23
270.0798	29
271.0869	983
272.0946	999
278.0593	3
279.068	16
280.0534	6
286.0738	2
289.0528	264
290.0372	3
292.0394	6
305.048	16
306.0547	12
307.0634	645
328.0168	4

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293806; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 65
76.0182	13
78.0339	224
94.0288	32
96.0445	151
111.995	240
112.0395	20
113.0028	16
114.0106	65
130.0055	52
139.9898	164
140.0491	12
144.9923	5
152.0621	51
167.0604	22
168.068	5
177.0574	30
189.0693	4
190.0649	3
196.0629	14
201.0341	3
202.0771	18
203.0737	9
204.0805	12
212.0265	12
214.0418	5
214.0646	3
215.0733	4
216.0805	35
217.0882	44
225.0457	2
226.0655	18
227.0727	63
228.0805	57
229.0292	2
229.0875	39
230.037	11
238.0416	22
241.0762	3
242.0839	111
243.0919	284
244.0749	15
244.0997	134
246.0788	4
253.0762	157
254.0841	170
257.0702	6
262.0418	20
263.0363	7
264.058	19
269.0702	10
270.0791	63
271.0867	999
272.0944	606
277.0519	4
278.0589	7
279.0687	8
287.0369	3
288.0449	4
289.0527	115
290.0359	2
292.039	3
305.0469	16
306.0565	13
307.0637	77
328.0159	2

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293807; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 76
76.0183	64
78.0339	438
84.9843	4
94.0289	40
96.0445	253
111.995	413
112.0396	24
113.0028	33
114.0106	60
130.0055	104
139.9898	73
140.0495	51
141.0453	4
144.9929	11
151.0544	7
152.0622	116
166.0523	15
167.0602	22
167.0738	13
168.0682	21
175.0535	3
176.0628	7
177.0574	97
179.0599	4
186.0231	4
189.07	35
190.0654	25
191.0728	8
195.9463	2
196.0633	19
199.0304	5
199.0538	8
200.0623	15
202.0768	43
203.073	48
204.0809	36
212.0272	5
214.0651	23
215.0728	35
216.0807	136
217.0884	80
220.0748	5
225.0569	20
226.065	46
227.0729	167
228.0804	115
230.0373	6
230.0601	4
241.0762	34
242.0839	399
243.0919	616
244.0749	32
244.0998	131
245.0714	26
246.0788	8
252.0686	57
253.0763	303
254.0839	135
255.0916	8
257.0716	8
261.0352	5
262.0419	14
263.0378	13
264.0578	10
269.0717	24
270.079	145
271.0867	999
272.0944	207
277.0523	6
278.059	10
286.073	3
287.0378	5
288.0436	6
289.0526	33
305.0481	20
306.0552	6

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293808; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
139.9898	17
307.0633	34
343.0398	999

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293809; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
111.9949	2
114.0105	5
139.9899	182
195.9481	1
271.0868	8
272.0938	10
307.0631	999
343.0402	552

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293810; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 21
78.0339	10
94.0289	2
96.0444	8
111.995	11
112.0394	1
114.0106	32
139.9899	198
243.0918	3
244.0998	1
253.0764	2
254.0839	4
264.0578	2
271.0868	208
272.0946	201
279.0684	2
289.0528	46
305.0476	2
306.0543	1
307.0631	999
328.0164	1
343.0399	25

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293811; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 62
76.0184	1
78.0339	105
94.0288	23
96.0445	92
111.995	118
112.0394	13
113.0027	4
114.0106	96
130.0055	17
139.9899	356
144.9925	1
152.0622	16
167.0606	11
177.0575	9
195.0553	7
195.0677	2
196.0634	5
202.0779	5
204.0812	3
212.0261	9
214.0416	3
216.0808	7
217.0888	9
226.0659	1
227.0731	12
228.0808	13
229.0301	1
229.0771	2
229.0887	20
230.0369	11
238.0419	11
240.0581	4
242.0839	21
243.0918	111
244.0996	61
245.0711	2
245.0838	7
246.0784	1
251.0509	2
253.0762	58
254.0841	113
258.0796	1
262.0418	9
263.0368	2
264.0575	22
265.0528	2
269.0701	1
270.079	33
271.0869	965
272.0947	999
278.0604	1
279.0685	16
280.0526	3
286.0733	1
289.0528	261
290.0367	2
292.0399	3
305.0477	16
306.0557	10
307.0634	679
328.0168	4
343.0406	1

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293812; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 85
76.0183	12
78.034	215
94.0289	34
96.0445	145
111.995	245
112.0393	21
113.0028	12
114.0106	64
130.0055	48
139.9899	170
140.0012	10
140.0495	12
144.9927	6
152.0622	49
166.0523	2
167.0605	17
167.0734	2
168.0685	5
177.0575	29
179.0736	2
189.0701	6
190.0651	2
195.0554	5
195.0679	3
196.0633	15
199.0305	1
199.0541	1
201.0706	3
202.0658	2
202.0779	18
203.0731	12
204.081	12
212.0263	11
214.0424	3
214.0662	2
215.0732	4
216.081	35
217.0888	36
218.0841	7
218.0961	4
225.0457	2
225.0565	2
226.0653	16
227.0731	65
228.0688	4
228.0809	56
229.0762	12
229.0887	37
230.0371	6
230.0594	2
238.0419	19
240.0578	5
241.0754	2
242.084	108
243.0919	277
244.0769	12
244.0996	127
245.0709	10
245.0838	11
246.079	5
251.0498	2
252.0682	19
253.0762	157
254.0841	177
255.0925	4
257.0711	6
258.078	2
262.0419	19
263.037	10
264.0575	17
269.071	10
270.079	60
271.0869	999
272.0946	617
277.0526	4
278.0601	6
279.0684	5
280.0516	2
286.0738	2
288.0441	3
289.0528	110
290.0377	2
305.0477	18
306.0554	13
307.0635	69

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293813; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 91
76.0182	54
78.0339	388
84.984	6
94.0288	33
96.0445	224
111.9949	393
113.0027	30
114.0106	48
130.0055	93
139.9898	67
140.0011	7
140.0495	48
141.0448	4
144.9926	12
151.0543	6
152.0621	119
166.0527	12
167.0604	23
167.0728	14
168.0683	21
175.0544	2
176.062	7
177.0574	92
179.0599	2
179.0728	3
186.0233	5
189.0699	27
190.0651	18
191.0726	4
195.0552	6
196.0633	18
199.0543	9
200.0622	19
201.0344	2
201.0698	8
202.0651	9
202.0778	43
203.073	42
204.0808	29
212.0263	8
214.0421	3
214.0653	21
215.073	34
216.0808	125
217.0887	65
218.0839	30
218.0965	5
220.0761	4
225.0576	21
226.0653	45
227.073	168
228.0685	21
228.0808	113
229.0291	2
229.0762	32
229.0886	29
230.0369	8
230.0595	5
238.0417	18
241.076	39
242.084	393
243.0918	572
244.0762	32
244.0995	118
245.0711	24
246.0786	7
251.0498	3
252.0682	49
253.0761	284
254.0839	124
255.0925	7
257.0705	4
258.0794	2
261.034	3
262.0419	15
263.0373	12
264.0573	8
265.0527	2
269.0709	23
270.0789	133
271.0867	999
272.0944	195
277.0522	9
278.0605	12
286.0737	2
287.0375	5
288.0437	4
289.0527	30
305.0478	14
306.0558	8
345.0414	3

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 10.5
IONMODE: Positive
Links: MassBank EA293814; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
111.995	3
139.9899	45
307.0633	999

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293901; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 22
114.0913	1
149.071	8
191.0818	6
192.077	25
193.0609	26
210.0875	5
217.1339	198
218.0917	1
219.1127	5
220.1082	16
221.0914	1
234.1601	21
235.0951	3
243.1131	18
246.0876	177
260.1397	266
261.1238	766
262.1552	16
263.0905	5
264.0981	999
278.1502	488
288.1343	142

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293902; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
260.1406	1
261.1314	2
264.1094	2
306.1445	999

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293903; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 20
69.0697	1
86.0964	12
149.0703	2
192.0776	1
193.0609	7
210.0875	1
217.1337	14
220.1079	1
234.1598	3
235.0956	1
243.1135	1
246.0875	13
260.1395	27
261.1235	91
262.1549	3
263.0893	2
264.0979	99
278.1499	95
288.1341	15
306.1445	999

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293904; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 36
58.0652	4
69.0699	103
86.0965	395
97.0649	16
114.0917	5
149.071	70
163.0502	47
175.0502	16
176.1067	4
177.1021	2
187.0861	5
191.0815	45
192.0768	142
193.0608	542
195.0768	4
205.0604	4
210.0874	8
217.1336	130
218.0923	127
219.1126	34
220.1076	25
221.0922	7
234.1597	7
235.0951	33
236.1026	2
243.1128	101
245.0794	18
246.0875	591
260.1395	240
261.1235	999
262.1545	5
263.09	40
264.0979	485
278.1498	199
288.1341	26
306.145	493

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293905; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 52
58.0653	7
67.0542	12
69.0699	317
84.0806	4
86.0965	890
94.0652	3
97.0647	22
109.0649	6
119.0608	7
120.0448	5
122.0601	17
140.0702	4
145.0398	25
147.0547	7
148.0632	28
149.0709	133
150.055	5
159.0548	9
160.0506	7
161.0581	13
161.0709	26
162.0427	14
162.066	7
163.0502	472
168.065	6
175.0503	133
177.0658	51
177.1023	9
180.0655	6
187.0736	12
191.0815	279
192.0768	345
193.0608	999
212.0942	7
213.1016	6
215.069	25
216.0771	23
217.0845	28
217.1334	43
218.0924	642
219.1125	52
220.1071	21
221.0919	11
228.0896	3
235.0951	56
243.1127	121
245.0794	48
246.0874	678
260.1394	57
261.1235	204
263.09	21
264.0977	65

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293906; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 89
58.0652	4
65.0386	5
67.0542	16
69.0699	350
70.0651	6
71.073	16
79.0417	5
79.0543	5
84.0806	4
86.0965	916
88.018	7
90.0338	5
92.0495	37
94.0522	8
97.0648	9
105.045	8
106.0285	4
107.0367	5
107.0604	37
108.0441	9
109.0647	11
110.0601	11
111.0439	8
115.0286	7
117.0446	29
118.0525	44
119.0604	59
120.0444	25
121.0397	13
122.0601	132
123.0681	15
131.0606	9
132.0312	4
133.0399	8
133.0759	5
134.0473	12
135.0554	19
140.0707	60
144.0317	9
144.0807	5
145.0396	215
146.0239	9
147.0553	53
148.063	102
149.035	11
149.0709	139
150.042	7
150.0551	15
151.087	8
158.0709	5
159.0552	21
159.0791	7
160.0505	29
160.0633	39
161.058	70
161.071	136
162.0424	101
162.0661	20
163.0503	999
165.066	24
168.0654	36
171.0916	8
175.0503	394
176.0581	17
177.0658	103
180.065	5
184.0991	11
186.0658	9
187.074	65
188.0822	31
191.0815	435
192.0768	202
193.0607	467
203.0694	15
212.0952	10
213.1017	5
215.0688	88
216.0766	35
217.0845	17
218.0923	348
219.1132	21
220.0974	6
230.0944	6
235.0945	21
243.1123	21
245.0789	11
246.0873	193
260.1403	7
261.1323	4

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293907; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 94
56.0494	18
58.0653	8
63.0227	12
65.0385	50
67.0416	11
67.0542	33
69.0699	439
70.065	24
71.073	83
78.0339	10
79.0415	31
80.0493	23
81.0332	9
86.0964	924
88.0182	115
90.0338	47
91.0418	18
92.0495	218
94.0528	16
105.0447	49
106.0287	17
106.0656	12
107.0368	16
107.0603	126
108.0444	47
109.0649	17
110.0602	46
111.0443	18
115.0291	49
116.037	14
117.0448	172
118.0525	292
119.0604	159
120.0443	90
120.0684	16
121.0395	28
122.06	512
123.0679	45
131.0599	32
132.0321	17
132.0561	7
133.0397	62
133.0759	39
134.0473	28
135.0553	68
140.0706	260
144.0317	104
144.0807	15
145.0396	578
146.0237	29
146.0475	43
147.0552	145
148.063	175
149.0343	45
149.0709	116
150.0424	17
150.0549	17
151.0502	9
151.0863	15
155.0575	35
158.0705	14
159.0551	40
159.0795	18
160.0498	38
160.0631	189
161.0581	182
161.0713	229
162.0424	291
162.066	27
163.0502	999
164.034	13
165.0657	40
168.0656	41
171.0922	17
173.0709	17
175.0505	417
176.0584	25
177.0659	69
179.0451	15
184.0991	11
186.066	16
187.074	106
188.0823	22
191.0813	295
192.0767	72
193.0609	133
197.0706	8
204.0894	5
212.0942	6
215.0689	80
216.0765	16
218.0921	96
230.0928	10
306.1455	10

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293908; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
306.1445	999

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293909; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 19
69.0699	1
86.0965	11
149.0709	2
192.0768	2
193.0608	7
217.1336	16
220.1082	1
234.1603	3
235.0953	1
243.1118	1
246.0871	12
260.1394	27
261.1234	90
262.1552	2
263.09	3
264.0979	102
278.15	101
288.1342	15
306.1445	999

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293910; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 37
58.0651	5
67.0543	3
69.0699	95
86.0965	401
97.0649	17
114.0913	4
149.071	73
163.0503	46
175.0503	15
176.1073	3
177.0664	2
177.1027	2
187.0868	4
191.0816	41
192.0768	150
193.0609	562
210.0871	8
217.1336	135
218.0925	132
219.1128	36
220.0962	7
220.1081	27
221.092	7
234.1598	8
235.0951	30
236.1026	3
243.1128	100
245.0795	19
246.0875	604
260.1394	229
261.1235	999
262.1553	6
263.0899	41
264.0979	454
278.1498	208
288.1343	25
306.145	497

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293911; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 66
58.0652	6
67.0542	9
69.0699	307
71.0728	2
86.0965	818
97.0648	21
109.0649	3
114.0918	2
118.0528	3
119.0604	8
120.0447	2
121.0393	4
122.06	14
135.0547	2
140.0707	3
145.0396	26
147.0551	7
148.0631	37
149.071	140
150.0428	3
150.0548	4
151.0866	4
159.0552	6
160.0508	4
161.0585	14
161.071	26
162.0423	15
162.0661	7
163.0502	465
165.0655	4
168.0654	6
175.0502	142
177.0659	47
177.1022	8
180.0653	7
187.0739	9
187.0868	7
188.0819	6
189.1019	5
191.0816	274
192.0768	352
193.0609	999
195.0766	2
203.0686	5
204.089	2
205.0609	4
212.094	8
213.1024	5
215.0689	22
216.077	18
217.0845	23
217.1335	46
218.0925	628
219.1128	55
220.0968	10
220.1079	19
221.0918	12
228.0894	2
235.0951	48
243.1129	116
245.0793	40
246.0874	662
260.139	47
261.1233	199
263.09	22
264.0979	77

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293912; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 87
58.0649	4
63.0228	4
65.0388	7
67.0415	4
67.0543	13
69.0699	355
70.0652	4
71.0729	15
79.0416	7
79.0542	6
86.0965	887
88.0181	9
92.0495	43
94.0527	10
97.0646	5
105.0447	9
106.0291	4
107.0604	28
108.0442	9
109.0649	10
111.044	5
115.0291	8
117.0447	31
118.0526	36
119.0603	53
120.0443	25
121.0395	14
122.06	125
123.0678	18
131.0604	8
134.0473	9
135.0553	20
140.0706	54
144.032	7
144.0804	5
145.0396	216
146.0235	8
146.0481	6
147.0552	56
148.0631	95
149.0344	13
149.0709	146
150.0424	7
150.0548	15
151.0866	13
155.0576	13
159.0552	19
159.0795	8
160.0505	24
160.0631	41
161.0583	77
161.0709	130
162.0424	98
162.0661	23
163.0502	999
165.066	18
168.0654	35
175.0502	416
175.0613	22
176.0581	10
177.0658	94
179.0447	5
186.066	9
187.074	51
188.0817	20
188.0945	12
189.1019	11
191.0815	438
192.0767	194
193.0607	443
197.0713	4
203.0693	7
212.0945	11
213.1025	6
215.069	84
216.0768	29
217.0849	11
217.1345	9
218.0923	363
219.1125	16
230.0933	4
235.0956	16
236.1034	4
243.1137	16
245.0789	8
246.0873	195
264.1013	6

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293913; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 92
56.0495	15
63.0231	11
65.0386	53
67.0543	28
69.0699	408
70.0652	27
71.073	88
78.0338	28
79.0416	38
80.0495	24
81.0333	10
86.0964	933
88.0182	118
90.0339	37
91.0417	8
92.0495	203
94.0525	11
94.065	7
105.0447	46
106.0288	14
106.0653	13
107.0367	21
107.0603	126
108.0444	41
110.0601	39
111.0442	17
115.029	46
116.037	14
117.0447	164
118.0526	233
119.0603	155
120.0444	77
120.0679	8
121.0396	21
122.06	508
123.0679	46
131.0603	32
132.0318	21
132.055	9
133.0396	50
133.0759	35
134.0474	37
135.0553	60
140.0706	264
144.0318	105
144.0806	8
145.0396	587
146.0237	30
146.0472	46
147.0552	142
148.063	158
149.0345	40
149.0709	110
150.0426	20
150.055	22
151.05	11
151.0865	11
155.0577	34
158.0717	12
159.0552	38
159.0793	14
160.0508	29
160.0631	168
161.0584	184
161.0709	239
162.0424	298
162.0661	32
163.0501	999
164.035	9
165.066	55
168.0656	20
171.0918	12
173.0708	17
175.0501	438
175.0613	86
176.0581	31
177.0657	61
179.045	19
184.099	13
186.0662	9
187.0741	105
188.0812	15
188.0951	13
191.0815	291
192.0767	75
193.0608	132
203.0688	17
215.0687	72
216.0759	18
218.0923	72
230.0931	12
246.0865	35

NAME: Imazamox; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C
INCHI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
INCHIKEY: InChIKey=NUPJIGQFXCQJBK-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H19N3O4
RETENTIONTIME: 5.7
IONMODE: Positive
Links: MassBank EA293914; CAS 114311-32-9; PUBCHEM CID; INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N; CHEMSPIDER 77711;
Comment: PrecursorMz=306.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 24
114.0915	1
149.0709	8
176.1072	1
191.0815	6
192.0768	26
193.0608	26
210.0873	5
217.1337	195
218.0927	2
219.1128	5
220.0959	1
220.1081	16
221.0927	1
234.1602	22
235.0954	2
243.113	18
246.0874	167
260.1396	283
261.1235	738
262.1553	18
263.0895	5
264.0978	999
278.1501	505
288.1342	157

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294001; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
88.0394	351
116.0706	999
213.0912	2
256.0969	696
258.1485	4

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294002; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
88.0393	595
116.0707	984
230.118	4
256.0967	324
302.1386	999

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294003; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
70.0288	3
88.0393	999
94.0415	1
116.0707	486
163.0626	4
183.0796	1
185.0595	2
186.0679	1
187.0748	4
211.0752	15
213.0543	6
213.0909	8
230.1173	4
238.0853	2
256.0968	312

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294004; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 31
66.0464	3
70.0287	16
72.0807	2
88.0392	999
91.0543	1
94.0413	10
107.0489	1
116.0706	110
118.0416	2
118.0649	1
119.0492	3
119.0728	1
120.057	8
129.0703	1
134.0357	1
141.0694	1
146.0595	1
163.0628	11
167.0851	2
169.065	3
183.0804	10
185.0596	12
185.0965	3
186.0673	11
187.0753	5
195.0804	5
211.0752	13
213.0545	22
213.0909	7
238.0865	3
256.0967	57

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294005; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 33
66.0465	8
70.0288	24
72.0808	1
77.0386	2
79.0542	2
88.0393	999
91.0544	4
94.0413	15
107.0492	5
115.0539	1
116.0706	25
118.0414	7
119.0489	2
120.0571	16
129.07	11
134.036	3
141.0699	11
157.0647	4
163.063	5
165.0702	3
167.0857	3
169.0646	6
170.073	1
183.0804	5
185.06	12
185.0968	1
186.0676	20
187.0757	2
195.0807	3
211.0745	2
213.0547	22
213.091	1
238.0854	1

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294006; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 34
65.0385	3
66.0465	7
70.0288	28
72.0808	1
77.0386	8
79.054	3
88.0394	999
91.0543	10
92.062	2
94.0414	18
105.0336	6
105.0449	5
107.0492	12
109.0285	3
115.0544	9
118.0414	9
119.0491	3
120.057	14
128.0622	4
129.0699	22
133.0289	1
134.0363	3
141.07	25
152.0625	4
157.065	8
158.0728	4
165.0698	7
167.0857	2
169.065	5
170.0727	2
183.0805	2
185.0599	8
186.0677	23
213.0544	11

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294007; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 37
53.0384	2
65.0387	2
66.0464	9
70.0288	36
77.0386	28
79.0541	5
81.0335	3
88.0394	999
91.0541	22
92.062	4
94.0413	26
95.0496	2
105.0336	13
105.0448	11
107.0491	11
109.0284	10
115.0542	38
116.0708	2
118.0413	8
119.0496	3
120.057	12
128.062	15
129.0699	29
131.049	2
134.0361	3
139.0541	3
141.0698	33
152.0621	10
155.0603	6
157.0646	15
158.072	6
165.0697	10
168.0567	3
169.064	3
181.0644	1
185.059	3
186.0676	15

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294008; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
88.0394	579
116.0706	999
230.1176	6
256.097	325
258.149	3
302.1388	938

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294009; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
70.0288	3
72.0809	1
88.0394	999
94.0413	2
116.0707	435
120.0569	1
163.0629	3
183.0803	2
185.0594	1
186.0675	1
187.0755	3
195.0806	1
211.0756	12
213.0546	5
213.0912	9
230.1176	4
238.0867	2
256.0971	281

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294010; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 31
66.0464	2
70.0288	15
72.0808	2
88.0393	999
91.0543	1
94.0413	10
107.049	1
116.0706	104
118.0414	3
119.0492	1
119.073	1
120.0569	7
129.0695	1
141.0699	1
146.0599	1
163.0628	13
165.0697	1
167.0856	2
169.065	2
183.0805	9
185.0597	11
185.0961	2
186.0675	9
187.0754	5
195.0805	4
198.0673	1
211.0754	13
213.0546	21
213.0911	6
238.0869	3
256.0969	48

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294011; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 38
65.0385	1
66.0464	7
70.0288	21
72.0808	2
77.0386	1
88.0393	999
91.0542	4
92.0621	1
94.0413	12
105.0335	1
107.0492	6
116.0707	26
118.0414	5
119.0493	2
119.0729	1
120.057	15
129.0699	9
134.0362	3
141.0699	9
152.0622	2
157.0649	3
163.0628	4
165.0698	4
167.0856	4
169.0648	5
170.0725	1
177.0703	1
183.0804	4
185.0597	12
186.0675	19
187.0755	1
193.0755	1
195.0804	2
198.0672	1
211.0756	1
213.0547	19
238.0859	1
256.0967	2

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294012; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 41
65.0386	1
66.0464	7
70.0288	30
72.0807	1
77.0386	10
79.0543	3
88.0393	999
91.0542	10
92.0621	1
94.0413	17
105.0336	6
105.0447	3
107.0492	11
109.0284	3
115.0543	8
116.071	5
118.0414	7
119.049	3
120.057	13
128.0622	5
129.0699	25
131.0494	1
133.029	1
134.0363	3
141.0699	21
142.0777	1
152.0619	3
155.0601	1
157.0648	7
158.0725	4
165.0698	5
166.0776	1
167.0851	1
169.0647	3
170.0723	1
177.0694	2
183.0804	2
185.0597	6
186.0675	23
197.0599	1
213.0547	8

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294013; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 42
53.0386	2
65.0385	5
66.0464	9
70.0287	39
72.0807	2
77.0386	26
79.0541	7
81.0334	3
88.0393	999
91.0542	25
92.0623	3
94.0413	28
95.0489	3
105.0335	14
105.0446	13
107.0491	12
109.0283	12
115.0542	43
116.0708	1
118.0413	11
119.0489	4
120.0569	12
128.062	19
129.0698	29
131.049	2
134.0361	3
139.0542	2
141.0698	38
152.0621	8
155.0601	8
157.0647	17
158.0725	7
165.0698	11
166.0774	1
168.0569	6
169.0644	3
176.062	4
181.065	2
185.0594	3
186.0673	18
197.0595	1
213.0548	2

NAME: Fenoxycarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 302.1387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
INCHI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
INCHIKEY: InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H19NO4
RETENTIONTIME: 12.6
IONMODE: Positive
Links: MassBank EA294014; CAS 72490-01-8; CHEBI 5009; KEGG C11078; PUBCHEM CID; INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N; CHEMSPIDER 46739;
Comment: PrecursorMz=302.1387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
88.0394	335
116.0706	999
213.0908	2
230.1174	2
256.0969	685
258.1486	3

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 35
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294101; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
131.9668	17
160.9942	1
174.9729	2
179.0383	1
180.0464	5
181.0539	2
182.0616	1
210.0571	305
211.0647	999
227.0595	3
245.0257	44
246.0337	117
248.0254	36
262.0288	5

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 15
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294102; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 21
69.0448	3
122.071	3
131.9669	126
138.0118	2
160.9938	2
172.9801	1
174.9726	4
179.0393	1
180.0463	21
181.0541	43
182.0615	1
186.9968	1
210.057	259
211.065	999
215.0138	1
216.0236	1
245.0257	15
246.0336	96
248.0254	28
262.0155	2
292.0264	271

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 30
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294103; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 31
69.0448	10
99.0011	3
100.0631	2
122.0713	40
124.0866	1
125.0167	3
131.9671	401
138.0122	5
139.0324	3
144.0644	1
146.9779	1
147.0668	2
151.0197	7
152.0279	5
155.0513	1
160.9933	6
172.9811	3
174.9728	22
179.039	3
180.0464	60
181.0543	154
185.0619	4
186.9966	4
210.0571	140
211.0651	999
215.0149	4
216.0228	3
245.026	8
246.0337	15
248.0254	7
292.0254	3

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 45
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294104; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 43
57.0447	2
67.0415	2
69.0448	126
70.9951	2
81.0444	2
98.0061	2
99.0012	60
99.0554	4
100.0633	3
108.0557	21
112.0216	8
113.017	4
122.0714	219
123.0793	4
125.0169	31
126.0246	3
131.9671	999
138.0122	25
139.0325	21
140.0272	2
144.9749	5
145.9707	2
146.9779	4
147.0667	12
151.0199	56
152.0277	104
154.0432	8
155.051	6
160.9935	12
165.0222	2
171.9718	1
172.9811	10
174.9729	41
179.0387	10
180.0465	115
181.0544	832
185.0609	2
186.9966	9
199.0647	6
210.0571	46
211.0651	737
215.0151	15
245.0252	2

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 60
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294105; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 55
57.0447	4
67.0417	21
69.0448	152
70.995	21
78.9405	1
79.029	1
81.0448	5
81.0572	2
83.99	1
87.9949	1
95.0607	4
96.0558	2
98.006	17
99.0012	72
100.0628	2
108.0557	120
112.0216	15
113.0168	12
118.9593	2
122.0713	228
123.0791	25
124.0084	2
124.0864	1
125.0168	91
126.0246	6
127.0327	2
131.967	999
132.9748	6
138.0121	37
139.0205	2
139.0325	21
140.0271	3
144.975	5
145.9703	5
146.9782	4
147.0665	14
151.0199	92
152.0277	364
154.0431	16
155.0507	4
160.9937	6
165.0229	12
165.077	3
166.0304	3
171.9729	3
172.981	7
174.9728	31
179.0385	12
180.0463	38
181.0542	541
185.9886	3
186.9968	3
199.0644	3
211.0644	87
215.0152	13

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 75
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294106; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 74
57.0446	5
61.9791	2
66.0339	2
67.0417	47
68.0495	3
69.0447	127
70.995	86
71.9903	3
78.9404	6
79.0292	5
81.0448	22
81.0573	10
82.0525	3
82.9824	8
83.99	6
86.0055	1
87.9949	12
93.0445	7
94.0527	9
95.0603	11
95.9902	2
96.0555	1
97.0397	3
98.0059	63
99.0012	48
99.055	2
106.04	2
107.0478	2
108.0557	373
110.0714	3
111.0012	7
112.0216	24
113.0168	24
118.9589	4
119.9674	2
120.0556	2
121.0636	3
122.0713	214
123.0006	3
123.0791	53
124.009	14
125.0168	163
126.0244	8
127.0331	1
131.967	999
132.9747	17
137.0817	3
138.012	54
138.025	3
139.0196	3
139.0322	8
140.0275	5
144.9751	3
145.9704	7
146.978	6
147.0664	12
148.0736	2
151.0198	103
152.0277	473
154.0431	17
165.0229	24
165.0771	5
166.0306	7
171.973	7
172.9796	2
172.994	3
174.9729	20
179.0381	13
180.0456	6
181.0541	168
185.9881	3
211.0658	12
215.0153	10
292.028	2

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 90
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294107; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 72
54.0337	6
57.0448	9
61.9793	4
66.0339	5
67.029	14
67.0416	79
68.0494	7
69.0447	108
69.987	3
70.995	207
71.9902	9
78.9403	20
79.0291	17
80.0495	5
81.0447	61
81.0573	19
82.0526	11
82.9823	24
83.9902	50
86.0059	6
87.9949	31
92.0369	6
93.0447	20
94.04	5
94.0524	28
95.0603	31
95.99	7
96.0557	4
97.0395	10
98.0058	158
99.0011	34
99.0136	5
106.04	6
107.048	9
108.0556	696
110.0712	5
111.0011	45
112.0086	4
112.0214	22
113.0168	30
118.9593	6
119.9668	4
120.0553	4
122.0712	179
123.0011	11
123.079	65
124.0089	59
125.0167	160
126.0245	6
131.9669	999
132.9747	37
135.0662	2
138.012	81
138.025	9
139.0197	5
139.0328	3
140.0276	4
145.9699	4
147.0665	12
151.0198	78
152.0276	350
154.0433	14
165.023	36
165.0776	4
166.0309	12
171.9732	6
174.9724	12
179.0388	9
180.0464	3
181.0535	37
185.9892	3
215.014	4

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 15
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294108; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 25
69.0447	3
100.0631	1
122.0712	2
131.9669	130
138.0121	3
151.0201	1
160.9932	2
172.9806	1
174.9727	5
179.0389	1
180.0464	21
181.0542	43
182.0625	1
185.0618	1
210.0571	253
211.0647	999
215.0148	1
216.0226	2
227.0596	2
245.0258	16
246.0335	101
248.0254	28
262.016	2
262.028	1
292.0265	266

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 30
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294109; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 30
69.0447	10
99.0012	4
99.0552	1
100.0631	3
108.0566	1
122.0712	41
125.0166	2
131.9669	416
138.012	6
139.0324	2
147.0666	1
151.0198	8
152.0276	6
155.0512	1
160.9934	6
172.9809	2
174.9727	22
179.0386	3
180.0464	62
181.0542	165
185.0618	3
186.9964	5
210.057	146
211.0646	999
215.0152	5
216.0236	3
245.0259	9
246.0337	16
248.0254	7
292.0271	4

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 45
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294110; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 53
57.0446	3
67.0415	2
69.0447	116
70.0527	1
70.995	2
81.0445	1
95.0603	1
96.0555	2
97.0393	1
98.0058	3
99.0011	62
100.063	3
108.0555	19
110.0712	1
112.0215	9
113.0168	4
116.0705	2
118.9592	1
121.0636	1
122.0712	212
123.079	4
124.0869	2
125.0167	35
126.0248	2
131.9668	999
138.0119	25
139.0197	2
139.0323	22
140.0274	2
144.9747	6
145.97	3
146.9777	3
147.0664	8
151.0198	51
152.0276	119
154.0432	8
155.051	6
160.9934	13
165.023	2
172.9807	8
174.9726	48
179.0385	12
180.0463	120
181.0542	810
185.0614	3
185.989	3
186.9963	10
199.0646	5
210.0569	42
211.0648	733
215.0151	16
245.0253	3
246.0346	1

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 60
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294111; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 61
57.0448	3
67.0417	22
69.0447	163
70.995	15
81.0447	5
81.057	1
82.9822	1
87.9948	2
94.0525	1
95.0603	3
96.0555	1
98.0059	18
99.0011	70
100.0636	2
108.0556	116
110.0712	3
112.0089	2
112.0215	15
113.0168	14
116.0707	1
118.9588	1
121.0633	1
122.0712	241
123.079	28
124.0089	1
124.0871	1
125.0167	97
126.0245	4
127.0321	1
131.9668	999
132.9746	5
137.0822	2
138.012	40
139.0199	1
139.0324	16
140.0274	3
144.9747	6
145.9699	6
146.9778	6
147.0665	11
148.0743	2
151.0198	97
152.0277	357
154.0433	17
155.0517	1
160.9935	7
165.023	12
165.0769	4
166.0308	2
171.9729	4
172.9808	6
174.9727	30
179.0386	13
180.0464	36
181.0542	586
185.9885	3
186.9968	2
199.0647	4
210.0576	4
211.0647	94
215.0152	12

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 75
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294112; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 74
57.0446	5
67.0416	46
68.0494	2
69.0447	132
70.995	84
71.9903	3
78.9403	7
79.029	3
81.0447	17
81.0573	8
82.0524	2
82.9824	7
83.9902	6
86.0059	3
87.9949	8
92.0367	1
93.0446	5
94.0524	7
95.0604	8
95.99	2
96.0556	2
97.0396	4
98.0058	56
99.0011	46
99.0138	4
99.0554	4
107.0475	3
108.0556	358
110.0711	2
111.001	8
112.0087	2
112.0215	24
113.0167	24
116.0703	1
118.9591	3
119.9668	2
120.0556	1
121.0633	2
122.0712	211
123.079	52
124.0088	14
125.0167	163
126.0244	6
131.9668	999
132.9746	16
135.0664	1
137.0822	3
138.0119	54
138.0241	2
139.0197	4
139.0323	10
140.0275	3
144.9746	4
145.9704	3
146.9778	5
147.0664	14
148.0745	4
151.0197	101
152.0276	474
154.0432	19
160.993	3
165.0228	24
165.0772	5
166.0306	7
171.9732	4
172.9809	3
172.9936	2
174.9724	18
179.0385	9
180.0465	6
181.054	176
185.9882	4
211.0708	5
215.0151	7

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 90
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294113; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 71
54.0337	8
57.0446	10
61.9793	4
66.0338	4
67.029	13
67.0416	71
68.0494	5
69.0447	95
69.9873	2
70.995	199
71.9902	10
78.9403	14
79.029	15
80.0495	4
81.0447	61
81.0572	20
82.0525	10
82.9823	23
83.9902	40
86.0061	4
87.9948	28
92.0367	5
93.0446	20
94.0399	3
94.0525	24
95.0603	26
95.9902	10
96.0553	4
97.0396	13
98.0058	156
99.001	34
99.0134	4
106.0398	8
107.0476	10
108.0556	656
110.0713	5
111.0011	46
112.0088	4
112.0214	24
113.0168	25
116.0704	2
118.959	6
120.0554	5
121.0632	3
122.0712	169
123.001	9
123.079	62
124.0088	48
125.0167	161
126.0246	6
131.9669	999
132.9746	33
138.0119	71
138.0242	9
139.0195	4
139.0325	3
140.0275	3
145.9698	3
147.0663	9
148.0737	4
151.0197	73
152.0275	347
154.0431	10
165.0228	27
166.0305	11
171.9723	5
174.9725	10
179.0383	8
181.054	36
211.0695	8
215.0148	2

NAME: Thiamethoxam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 292.0266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
INCHI: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
INCHIKEY: InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N
COLLISIONENERGY: 35
FORMULA: C8H10ClN5O3S
RETENTIONTIME: 4.1
IONMODE: Positive
Links: MassBank EA294114; CAS 153719-23-4; CHEBI 39186; PUBCHEM CID; INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N; CHEMSPIDER 96828;
Comment: PrecursorMz=292.0266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 14
131.9669	17
168.0764	1
174.9726	2
179.0381	1
180.0463	4
181.0541	3
182.0621	1
210.057	307
211.0646	999
227.0595	4
245.0256	43
246.0335	117
248.0253	30
262.0283	5

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294201; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
65.0056	637
72.998	1
78.0372	2
88.0216	742
89.0597	35
106.0321	197
107.0702	43
118.9786	2
122.0271	999

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 15
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294202; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 9
56.0496	3
58.0287	29
65.0055	196
88.0216	999
89.0597	17
106.0321	725
107.0701	18
122.0269	43
163.0541	23

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 30
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294203; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
56.0495	7
58.0287	38
61.0106	5
65.0056	45
88.0215	999
89.0599	6
106.0322	713
107.0705	2

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 45
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294204; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
56.0495	18
57.0697	2
58.0288	57
61.0106	14
65.0056	23
72.9981	26
88.0216	999
89.0599	2
106.0322	666

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 60
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294205; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
56.0495	37
57.0699	3
58.0288	98
61.0107	25
65.0055	18
71.9903	6
72.9981	131
88.0216	999
106.0321	553

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 75
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294206; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
56.0495	62
58.0288	176
61.0107	46
65.0056	25
71.9903	30
72.9981	415
88.0216	999
106.0321	405

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 90
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294207; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
56.0495	89
58.0287	268
61.0107	58
71.9903	77
72.9981	999
88.0216	979
106.0321	280

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 15
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294208; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 10
56.0495	3
57.0699	4
58.0287	30
65.0056	194
88.0216	999
89.0596	28
106.0322	748
107.0702	30
122.0271	52
163.0537	22

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 30
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294209; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
55.0543	1
56.0494	7
57.0698	3
58.0287	38
61.0106	5
65.0056	43
72.9981	4
88.0215	999
89.0596	10
106.0321	655
107.0703	3
122.0272	2
163.0539	1

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 45
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294210; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
55.0541	1
56.0495	19
57.0698	3
58.0287	53
61.0106	14
65.0056	24
71.9903	1
72.998	32
88.0215	999
89.0595	3
106.0321	645

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 60
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294211; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
56.0495	41
57.0699	8
58.0287	110
61.0106	28
65.0055	19
71.9903	6
72.9981	147
88.0215	999
89.0596	3
106.0322	624

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 75
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294212; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 9
56.0494	59
57.0698	13
58.0287	193
61.0106	45
65.0054	18
71.9903	23
72.9981	429
88.0215	999
106.0321	437

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 90
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294213; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 9
56.0494	93
57.0698	9
58.0287	290
61.0106	66
65.0057	20
71.9902	71
72.998	999
88.0215	908
106.032	273

NAME: Methomyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 163.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C/C(=N\OC(=O)NC)SC
INCHI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
INCHIKEY: InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O2S
RETENTIONTIME: 3.6
IONMODE: Positive
Links: MassBank EA294214; CAS 16752-77-5; CHEBI 6835; KEGG C11196; PUBCHEM CID; INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N; CHEMSPIDER 3966;
Comment: PrecursorMz=163.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 10
55.0542	3
57.0698	3
65.0055	644
78.0372	2
88.0215	708
89.0596	165
106.0321	172
107.0702	211
118.9789	8
122.027	999

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294301; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
147.0284	1
148.0369	4
174.0162	598
176.0319	13
183.0365	8
187.0484	1
203.0427	999
210.047	3

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294302; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
230.0533	999

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294303; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
148.0364	7
174.016	100
176.0317	6
183.0361	3
203.0428	192
230.0533	999

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294304; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 24
98.0401	3
126.0352	1
128.0301	3
129.0382	4
131.0238	1
134.0473	10
135.0355	1
144.0254	4
146.0206	10
147.029	4
148.0368	191
155.0415	6
162.0466	2
174.0162	507
175.048	3
176.0318	173
183.0364	86
187.0477	1
190.0414	3
192.0273	1
201.028	1
203.0428	999
210.0474	2
230.0538	600

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294305; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 32
79.0414	4
98.04	78
115.0223	2
126.035	13
128.0306	76
129.0385	68
131.0238	13
134.0474	42
135.0352	11
136.0431	5
140.0313	3
144.0257	37
146.0213	121
147.0291	34
148.0369	999
153.0458	9
155.0415	82
156.0249	6
160.0376	3
162.0465	5
163.0302	8
164.0317	12
173.0315	3
174.0162	717
175.0478	32
176.0318	650
179.0188	23
183.0364	358
185.0317	7
190.042	4
192.0269	2
203.0428	982

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294306; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 48
68.9944	2
75.004	1
79.0416	28
98.04	237
101.0197	27
103.0288	1
104.0131	2
105.0446	6
106.0529	2
108.024	2
110.0402	2
111.0318	5
115.0229	5
117.045	2
119.0105	2
121.0261	6
126.0152	4
126.0349	33
128.0306	165
129.0385	112
131.0239	10
134.0474	34
135.0352	23
136.043	13
140.0308	7
144.0255	52
146.0212	304
147.029	72
148.0368	999
153.0458	11
155.0415	91
156.0253	10
160.0365	3
161.0447	4
162.046	4
163.0299	9
164.0317	32
165.0266	3
170.0284	2
173.0322	8
174.0159	223
175.0478	26
176.0317	313
179.0189	49
183.0363	152
185.0322	11
203.0428	160
230.0537	4

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294307; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 49
75.0041	11
77.0199	2
78.0339	15
79.0417	97
83.0242	3
96.0244	3
97.0323	2
98.0401	559
101.0197	100
103.0292	3
104.0132	9
105.0449	8
108.0244	13
110.0397	4
111.0314	37
115.0229	7
119.0102	20
121.026	11
124.0194	5
126.0151	28
126.035	49
128.0306	245
129.0385	145
131.0236	5
133.0264	2
134.0475	30
135.0352	30
136.0431	16
140.0308	13
142.0399	2
144.0255	66
146.0212	491
147.029	152
148.0368	999
153.0457	14
155.0416	66
156.0254	11
161.0448	11
162.0461	3
163.0301	7
164.0317	46
173.0324	11
174.0157	76
175.0477	13
176.0316	108
179.0188	96
183.0362	54
185.0323	12
203.0433	29

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294308; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
174.0165	3
203.0425	8
230.0535	999

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294309; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 6
148.0367	7
174.0162	110
176.0319	7
183.037	2
203.0428	188
230.0534	999

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294310; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 25
98.0403	1
126.035	2
128.0308	4
129.0384	3
131.024	2
134.0475	12
135.0353	1
144.0257	3
146.0213	10
147.029	4
148.0369	205
155.0415	8
162.0463	1
163.0301	1
174.0162	492
175.0478	5
176.0318	173
179.0195	1
183.0365	89
190.0408	3
192.0271	1
201.0272	2
203.0427	999
210.0472	2
230.0537	578

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294311; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 40
79.0416	3
83.0239	1
98.04	68
101.0198	5
126.035	18
128.0306	88
129.0384	64
131.0239	17
134.0474	45
135.0353	15
136.043	4
140.0306	4
144.0255	38
146.0212	126
147.029	31
148.0368	999
151.0305	2
153.0459	8
155.0415	86
156.0256	6
160.037	2
160.0504	1
161.045	1
162.0461	6
163.0301	9
164.0317	10
173.032	6
174.0162	711
175.0477	40
176.0318	661
179.0188	24
181.0405	5
183.0364	364
185.0322	7
190.0409	3
192.0269	4
201.0274	2
203.0428	992
213.0272	2
230.0536	129

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294312; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 56
75.0042	1
77.0197	1
78.0337	2
79.0417	23
83.024	1
98.0401	239
101.0197	25
103.0291	1
105.0446	4
106.0525	2
108.0245	3
110.0401	3
111.0314	8
115.0228	5
117.0448	2
119.01	1
121.0259	5
124.0193	1
126.0147	6
126.0349	30
128.0307	159
129.0385	118
131.024	11
133.0256	2
133.0394	1
134.0474	36
135.0353	27
136.0431	11
140.0306	9
144.0256	58
146.0213	294
147.0291	76
148.0368	999
153.0458	11
155.0415	91
156.0255	11
158.0213	1
160.0369	4
160.0506	1
161.0445	5
162.046	4
163.03	9
164.0317	31
165.026	1
170.0283	1
173.0323	9
174.0162	250
175.0477	24
176.0318	331
179.0188	48
181.0405	2
183.0364	164
185.032	10
190.0414	1
192.0267	1
203.0428	173

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294313; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 57
68.9947	2
75.0041	14
77.0198	2
78.0338	14
79.0417	98
83.024	4
96.0244	6
97.032	1
98.0401	552
101.0197	110
103.0291	5
104.0131	13
105.0447	12
106.0526	4
108.0244	14
110.04	3
111.0315	36
115.0228	6
117.0447	4
119.0102	21
121.0259	15
124.0193	6
126.0149	42
126.0349	53
128.0306	264
129.0384	159
131.0238	6
133.0259	4
133.0394	3
134.0474	32
135.0352	33
136.0431	19
140.0306	14
142.0401	1
144.0255	67
146.0212	528
147.029	154
148.0368	999
151.0304	1
153.0457	13
155.0415	71
156.0253	10
158.0209	1
160.0362	2
161.0447	11
162.0464	2
163.0303	7
164.0317	50
165.026	6
173.032	15
174.0161	86
175.0476	14
176.0317	127
179.0188	101
183.0363	59
185.0321	9
203.0423	23

NAME: Flonicamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
INCHI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIKEY: InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H6F3N3O
RETENTIONTIME: 3.9
IONMODE: Positive
Links: MassBank EA294314; CAS 158062-67-0; CHEBI 39291; PUBCHEM CID; INCHIKEY RLQJEEJISHYWON-UHFFFAOYSA-N; CHEMSPIDER 8010234;
Comment: PrecursorMz=230.0536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 9
146.0214	2
147.0285	2
148.0373	4
174.0161	583
176.0316	13
183.0363	8
187.0478	2
203.0427	999
210.0474	2

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 35
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294401; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
165.0546	6
301.0622	999

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 15
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294402; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
301.0617	39
388.1312	999

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 30
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294403; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
70.0288	7
114.055	31
138.9942	2
165.0545	21
208.0514	1
273.0676	3
301.0626	999
302.0558	1
388.1302	303

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 45
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294404; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
70.0288	36
88.0757	1
114.055	66
125.0153	7
138.9946	132
165.0548	562
208.0522	1
215.0258	1
223.0756	3
238.0988	14
240.0325	1
242.0494	19
243.0211	3
243.0562	2
257.0356	4
258.0442	35
261.0679	2
266.0936	10
270.044	17
271.051	1
273.0678	194
286.039	16
301.063	999

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 60
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294405; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 69
70.0288	74
77.0384	3
79.0542	4
88.0755	2
107.0498	1
109.0647	4
110.9993	2
114.0551	43
118.0418	1
122.0362	10
125.0153	90
126.031	1
131.0498	1
133.0657	1
137.015	5
137.0597	26
138.9947	287
146.0361	1
148.052	2
149.0154	1
151.0381	1
152.0617	2
155.0705	2
162.9944	7
165.0548	999
167.0853	11
177.0697	3
178.0775	7
179.0859	4
187.0302	2
193.0646	2
194.0724	3
195.0805	35
199.0308	6
201.0471	3
207.0808	3
208.0521	1
208.0888	2
212.038	4
213.0471	5
215.0259	43
222.0665	1
223.0756	57
226.0184	3
227.0259	22
228.0335	11
229.0416	21
230.049	11
235.0753	18
238.0989	109
239.0257	2
240.0337	7
241.0419	11
242.0494	228
243.0209	76
243.0574	11
251.0703	9
256.0282	8
257.0365	42
258.0443	226
266.0939	20
269.0364	5
270.0444	35
271.0154	3
273.0678	230
285.0313	4
286.0391	23
301.0628	143
303.043	1

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 75
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294406; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 92
53.0384	6
65.0384	2
66.0464	18
70.0288	171
77.0386	45
79.0543	43
81.07	12
86.9996	6
88.0758	2
89.0385	5
91.0541	7
92.0261	5
94.0414	24
105.0334	10
105.0447	16
107.0493	9
109.0284	16
109.0648	53
110.9995	18
114.055	33
121.0285	22
122.0363	111
125.0153	274
129.0098	4
131.0489	8
133.028	3
133.0651	4
135.0441	5
137.0149	17
137.0598	140
138.9946	439
139.0056	94
146.0365	6
148.0512	3
150.0311	10
152.062	76
155.0705	11
162.9944	19
165.0548	999
166.0779	30
167.0856	118
168.0569	2
176.062	10
177.0699	53
178.0778	58
179.0856	26
180.0567	18
181.0643	9
187.0309	58
192.0568	6
193.0659	15
194.0726	37
195.0805	161
199.031	89
200.0386	7
201.0466	33
202.0541	2
206.0722	8
207.0807	19
208.0516	7
208.0877	9
212.0387	45
213.047	20
215.0259	264
220.0515	4
221.0602	5
222.0678	4
223.0754	197
226.0175	15
227.0259	300
228.0335	59
229.0414	71
230.0497	21
235.0755	63
237.0921	6
238.0989	134
239.0256	16
240.034	14
241.0417	55
242.0493	512
243.0207	288
251.0699	15
255.0216	8
257.0363	91
258.0441	230
269.0367	7
270.0437	18
273.0675	58
285.0306	11
286.0399	7
303.0431	4
390.1351	4

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 90
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294407; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 97
53.0386	16
65.0387	24
66.0465	120
69.0335	6
70.0288	328
77.0386	225
79.0543	167
81.07	44
86.9997	40
89.0388	40
90.0467	12
91.0543	16
92.0257	57
94.0413	103
95.0492	19
98.9997	18
102.0465	25
105.0334	32
105.0448	116
107.0128	34
107.0491	25
109.0284	51
109.0648	160
110.9996	86
114.0553	16
117.0333	9
118.0419	11
121.0284	122
122.0363	357
125.0153	585
129.0104	17
131.0494	28
133.0278	11
137.0151	38
137.0597	192
138.9946	574
139.0059	460
146.0365	11
150.031	18
151.0541	45
152.0621	886
153.0695	15
154.0266	9
155.0698	14
162.9945	53
163.0543	22
164.062	40
165.0548	649
165.0706	518
166.0778	247
167.0856	393
176.0621	169
177.07	262
178.0778	335
179.0598	24
179.0857	65
180.0569	172
181.0647	35
187.0309	267
192.0567	78
193.0655	68
194.0728	192
195.0805	328
198.0223	8
199.0309	880
200.0391	12
201.0467	64
206.0727	18
207.0802	46
208.0516	34
208.0885	17
211.0313	16
212.0389	247
213.047	37
215.0259	603
220.0509	13
221.0604	18
222.0683	20
223.0754	207
226.0182	24
227.0259	999
228.0337	130
229.0414	85
230.0504	9
235.0757	52
238.0985	48
239.0258	37
240.0333	11
241.0416	128
242.0494	461
243.0207	423
255.0204	12
256.0283	10
257.0365	117
258.0444	68
269.0375	13
283.0155	12

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 15
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294408; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
301.0625	43
388.1305	999

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 30
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294409; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
70.0288	6
114.055	30
138.9944	3
165.0548	20
208.0525	1
261.0677	1
273.0676	3
301.0623	999
388.1312	317

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 45
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294410; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 35
70.0288	36
86.0601	1
114.055	71
125.0152	11
138.9946	135
162.9947	1
165.0547	584
195.08	1
208.0526	1
210.1037	1
215.0259	1
223.0757	2
227.0259	1
229.0408	1
230.0497	1
235.0765	1
238.0989	15
242.0493	19
243.0208	3
243.0568	2
256.0278	2
257.0363	4
258.0442	42
261.068	4
266.0938	14
269.0358	1
270.0441	16
271.0514	1
273.0677	213
285.032	1
286.0391	16
287.0467	1
301.0625	999
388.132	8
390.1352	1

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 60
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294411; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 74
70.0288	78
77.0385	2
79.0542	2
86.0601	1
105.045	1
109.0648	5
110.9995	2
114.055	44
121.0284	2
122.0362	11
125.0153	89
131.0493	2
135.0435	1
137.0152	5
137.0597	25
138.9946	280
150.0309	1
152.0614	1
155.0702	1
162.9946	5
165.0546	999
166.0785	1
167.0855	11
177.0703	3
178.0778	7
179.0857	3
181.0646	1
187.0309	2
194.0719	2
195.0805	36
199.0307	7
200.0386	1
201.0465	4
205.0646	2
206.0723	2
207.0802	3
208.0524	2
208.0882	2
209.0963	2
210.1035	4
212.039	4
213.0467	6
215.0259	42
223.0753	56
226.018	4
227.0258	22
228.0335	11
229.0415	20
230.0492	10
235.0753	19
237.0918	1
238.0988	105
239.0248	2
240.0336	7
241.0415	11
242.0493	230
243.0207	73
243.057	12
251.07	9
255.0203	1
256.0283	7
257.0364	41
258.0442	214
261.0677	3
266.0936	20
269.0368	4
270.0441	36
271.0154	4
271.0532	2
273.0676	226
285.031	8
286.039	18
287.0466	1
301.0626	154

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 75
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294412; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 106
51.023	2
53.0385	3
65.0385	2
66.0464	16
69.0334	2
70.0288	150
77.0386	37
79.0542	47
81.0699	13
86.9997	4
89.0385	4
91.0546	2
92.0255	3
94.0414	24
95.049	2
102.0463	3
105.0336	11
105.0447	15
107.0126	2
107.0492	8
109.0284	11
109.0648	54
110.9995	19
114.0549	25
118.0414	4
121.0284	17
122.0362	100
125.0153	268
126.0309	5
129.0103	4
131.0492	8
133.0283	3
135.0443	4
137.0152	16
137.0597	129
138.9945	410
139.0057	91
146.036	5
148.0518	3
149.0152	5
150.0312	11
151.0537	2
152.062	59
153.07	4
154.0264	3
155.0703	11
162.9946	13
165.0547	999
166.0777	32
167.0855	128
176.0617	11
177.0699	44
178.0776	58
179.0854	20
180.0569	18
180.0938	2
181.0648	7
187.0309	55
192.0568	6
193.0646	18
193.0765	3
194.0727	31
195.0804	157
199.0309	82
200.0387	7
201.0465	29
202.055	3
205.0648	17
205.0759	11
206.0726	5
207.0805	16
208.0517	10
208.0882	11
209.0959	3
212.0387	49
213.0466	18
215.0258	230
220.0528	4
221.0597	5
222.0676	6
223.0753	191
226.0182	14
227.0258	256
228.0336	54
229.0414	69
230.0492	19
235.0753	64
238.0988	134
239.0259	14
240.0337	12
241.0414	46
242.0493	485
243.0207	292
251.0699	12
255.021	6
256.0284	9
257.0363	79
258.0442	208
266.0935	7
269.036	4
270.0446	18
271.0152	3
273.0675	50
285.0308	13
286.0393	4
301.0639	20

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 90
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294413; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 105
51.0229	8
53.0385	21
65.0386	23
66.0464	124
69.0335	8
70.0287	291
77.0386	220
79.0542	152
81.0698	39
86.9996	29
89.0385	39
90.0464	6
91.0543	24
92.0256	45
94.0413	116
95.0491	20
98.9995	20
102.0464	19
105.0334	26
105.0447	112
107.0126	23
107.0492	28
109.0284	31
109.0647	149
110.9995	82
114.0548	15
117.0337	13
118.0413	14
121.0284	127
122.0362	369
125.0152	571
126.0312	6
129.0101	17
131.0492	18
133.0282	8
135.0439	13
137.015	36
137.0596	203
138.9945	529
139.0057	447
146.0361	8
149.0152	21
150.0312	17
151.0381	8
151.054	46
152.062	929
153.0697	17
155.0702	15
162.9944	48
163.054	24
164.0618	38
165.0546	656
165.0697	634
166.0776	249
167.0854	380
168.0566	20
176.0619	142
177.0697	258
178.0776	332
179.0602	25
179.0853	64
180.0568	147
181.0647	29
187.0308	277
192.0569	70
193.0645	50
193.076	13
194.0725	191
195.0803	334
198.0236	11
199.0308	886
200.0387	20
201.0464	53
205.0647	62
205.0758	28
206.0725	15
207.0805	43
208.0519	35
208.0884	15
211.0308	30
212.0386	248
213.0464	35
215.0257	573
220.0528	12
221.0595	29
222.0678	17
223.0752	166
226.0178	37
227.0257	999
228.0335	129
229.0413	74
230.0489	11
235.0752	64
238.0988	36
239.0256	29
240.0342	7
241.0414	112
242.0491	454
243.0206	423
255.0205	11
257.0363	85
258.0439	78
283.0169	6
285.0309	7
388.1316	7

NAME: Dimethomorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 388.131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
INCHI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
INCHIKEY: InChIKey=QNBTYORWCCMPQP-NBVRZTHBSA-N
COLLISIONENERGY: 35
FORMULA: C21H22ClNO4
RETENTIONTIME: 10.8
IONMODE: Positive
Links: MassBank EA294414; CAS 110488-70-5; PUBCHEM CID; INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N; CHEMSPIDER 77841;
Comment: PrecursorMz=388.131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
165.0547	5
301.0624	999

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294501; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
74.0236	8
86.0965	1
102.055	599
103.123	1
129.1025	3
144.1019	999
147.1128	12

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294502; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
102.0546	6
144.1021	15
189.1597	999

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294503; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
58.065	1
74.0238	7
86.096	1
102.0551	251
129.1024	1
144.102	161
147.1129	5
189.1597	999

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294504; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
58.0651	9
74.0237	42
86.0965	12
102.0549	999
103.1232	3
129.1021	9
144.1019	186
147.1128	11
189.1597	323

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294505; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
58.0651	28
74.0237	75
84.0806	1
86.0964	23
102.0549	999
103.1234	2
129.1022	9
144.1018	34
147.1124	4
189.1597	23

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294506; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
58.0651	65
74.0237	147
84.0808	2
86.0964	38
102.0549	999
103.1231	1
129.1024	9
144.1004	2

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294507; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
58.0651	152
74.0237	303
84.0809	4
86.0964	59
102.055	999
129.1022	7

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294508; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
102.055	7
144.1019	13
189.1595	999

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294509; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
74.0237	7
86.0964	1
102.055	233
129.1022	2
144.102	163
147.1128	5
189.1597	999

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294510; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
58.0651	10
74.0237	42
86.0964	11
102.0549	999
103.1229	3
129.1022	8
144.1019	183
147.1128	14
189.1598	302

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294511; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
58.0651	25
74.0237	63
86.0964	21
102.0549	999
103.123	2
129.1022	8
144.1019	34
147.1127	4
189.1593	19

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294512; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
58.0651	63
74.0237	151
84.0806	2
86.0964	35
102.0549	999
129.1022	9
144.1005	4
189.1588	2

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294513; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 6
58.0651	159
74.0237	311
84.0808	5
86.0964	64
102.0549	999
129.102	6

NAME: Propamocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: N(C(OCCC)=O)CCCN(C)C
INCHI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
INCHIKEY: InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H20N2O2
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank EA294514; CAS 24579-73-5; PUBCHEM CID; INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N; CHEMSPIDER 30114;
Comment: PrecursorMz=189.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
74.0236	6
86.0965	1
102.0549	615
103.1231	1
129.1021	3
144.1019	999
147.1128	12
189.1604	1

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294601; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
181.9327	1
197.9274	47
209.9274	235
237.9225	999

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294602; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
145.9564	4
179.9165	3
181.9326	6
197.9273	97
209.9273	240
237.9224	424
255.933	999

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294603; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
145.9558	14
163.966	4
181.9326	60
197.9274	231
209.9275	999
237.9224	138
255.9326	71

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294604; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
62.9632	18
109.9793	3
133.956	2
145.9559	149
146.9638	2
161.9501	5
163.9665	149
173.9501	3
179.917	66
181.9326	436
197.9275	260
209.9275	999

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294605; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
62.9632	70
106.945	54
109.9792	52
127.9895	22
133.956	43
145.9559	999
146.9644	14
161.9507	62
163.9665	923
173.9506	15
179.917	624
179.9608	45
181.9326	831
197.9275	778
209.9273	507
237.9306	8

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294606; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 21
61.9794	7
62.9632	60
84.984	9
106.945	147
108.9714	5
109.9792	277
118.9448	49
127.9897	45
133.9558	73
143.9401	119
145.9559	999
146.9637	18
152.9061	6
161.9509	110
163.9664	729
168.9239	10
179.917	936
181.9325	205
197.9274	580
209.9281	34
237.9326	6

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294607; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
61.9791	44
62.9631	57
83.9759	11
84.9839	25
97.979	21
99.9945	13
106.9449	402
108.9713	48
109.9791	788
118.9449	299
127.9897	105
133.9557	108
143.9401	467
145.9558	857
146.9633	24
152.906	26
161.9506	260
163.9663	444
168.9241	22
179.9168	999
181.9323	52
197.9273	321
237.9303	9

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294608; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
145.9556	3
179.9169	2
181.9319	5
197.9274	103
209.9274	244
237.9222	413
255.933	999

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294609; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
145.9557	14
163.9663	4
179.9168	2
181.9324	60
197.9274	242
209.9274	999
237.9221	134
255.9327	79

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294610; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
62.9632	19
127.9898	2
145.9558	149
161.9508	6
163.9663	150
173.9508	2
179.9168	55
181.9324	448
197.9273	256
209.9274	999
237.9217	4
237.9328	3

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294611; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
62.9632	68
106.9449	40
109.9792	47
127.9897	16
133.9557	41
143.9403	18
145.9558	999
146.9638	8
161.9508	52
163.9664	935
173.9506	8
179.9168	677
181.9325	868
197.9274	845
209.9274	553

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294612; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
62.9632	63
84.9841	11
99.9945	11
106.945	166
108.971	7
109.9792	266
118.9449	48
127.9896	49
133.9558	85
143.9401	128
145.9558	986
146.9634	24
161.9507	111
163.9663	718
179.9168	999
179.961	50
181.9325	221
197.9274	607

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294613; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 22
61.9791	44
62.9632	65
83.9761	12
84.9839	42
97.9793	17
99.9945	15
106.9449	397
108.9713	31
109.9791	789
118.9449	307
127.9896	111
133.9558	98
143.9401	481
145.9558	806
146.9638	19
152.9058	32
161.9507	259
163.9663	439
168.9246	12
179.9168	999
181.9322	33
197.9273	351

NAME: Triclopyr; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
INCHIKEY: InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H4Cl3NO3
RETENTIONTIME: 10.3
IONMODE: Positive
Links: MassBank EA294614; CAS 55335-06-3; KEGG C11032; PUBCHEM CID; INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N; CHEMSPIDER 37801;
Comment: PrecursorMz=255.933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
179.9166	2
197.9274	44
209.9273	224
237.9224	999

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 35
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294701; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 6
80.0494	3
105.0447	999
107.0603	25
114.066	2
134.0713	9
148.0506	2

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 15
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294702; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
105.0445	19
218.1034	999

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 30
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294703; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
79.0413	3
80.0493	1
93.0572	1
105.0447	443
106.0523	1
107.0604	17
114.0663	1
134.0713	3
148.0507	1
218.1035	999

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 45
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294704; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
79.0417	17
80.0496	2
92.0493	2
93.0573	3
98.0351	1
105.0447	999
106.0526	5
107.0604	31
111.0316	2
112.051	1
114.0662	2
120.0556	2
134.0713	5
148.0505	1
218.1037	204

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 60
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294705; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
78.0337	2
79.0417	32
80.0494	5
92.0494	2
93.0573	3
98.0349	3
105.0446	999
106.0524	4
107.0603	18
111.0314	7
120.0557	2
134.071	3
148.0505	1
218.1038	14

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 75
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294706; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
78.0339	11
79.0417	51
80.0495	8
92.0495	5
93.0572	3
96.0443	2
98.0349	3
105.0447	999
106.0524	1
107.0603	8
111.0315	14
112.051	1
120.0555	1
121.0394	1
134.0714	1

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 90
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294707; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
51.0228	1
78.0339	45
79.0417	71
80.0494	7
92.0495	6
93.0573	4
96.0444	8
98.0349	3
103.029	3
105.0446	999
107.0603	3
111.0314	24
121.0397	3

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 15
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294708; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
105.0447	16
218.1036	999

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 30
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294709; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
79.0417	2
80.0495	1
105.0447	412
106.0526	1
107.0604	14
114.066	1
134.0712	2
218.1035	999

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 45
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294710; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
79.0417	14
80.0495	3
92.0495	2
93.0573	2
98.035	1
105.0448	999
106.0526	5
107.0603	30
111.0314	2
112.0506	1
114.0661	2
120.0556	1
134.0713	5
148.0505	2
218.1038	202

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 60
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294711; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 15
78.0338	1
79.0417	28
80.0495	5
92.0495	3
93.0573	2
98.0349	3
105.0447	999
106.0525	3
107.0603	16
111.0314	8
112.0505	1
120.0556	1
134.0712	2
148.0505	1
218.1035	15

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 75
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294712; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
78.0338	12
79.0417	43
80.0495	7
92.0495	4
93.0573	3
96.0444	2
98.035	2
105.0447	999
106.0526	2
107.0603	8
111.0315	14
120.0556	1
134.0713	1

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 90
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294713; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
51.0229	1
78.0339	44
79.0417	64
80.0495	7
92.0495	6
93.0573	3
96.0444	7
98.0349	2
103.0291	3
105.0447	999
106.0527	1
107.0604	4
111.0315	23
120.0556	1
121.0397	2

NAME: Pymetrozine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 218.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
INCHI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIKEY: InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N
COLLISIONENERGY: 35
FORMULA: C10H11N5O
RETENTIONTIME: 1.5
IONMODE: Positive
Links: MassBank EA294714; CAS 123312-89-0; CHEBI 39311; PUBCHEM CID; INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N; CHEMSPIDER 77888;
Comment: PrecursorMz=218.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
80.0495	3
105.0447	999
107.0603	23
114.0662	2
134.0712	8
148.0504	2
218.1035	2

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294901; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
153.0658	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294902; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
153.0659	425
235.144	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294903; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
83.0854	3
153.0657	999
235.1443	144

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294904; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 5
55.0543	2
83.0855	10
135.0552	2
136.0396	4
153.0657	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294905; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
55.0542	4
82.0651	13
83.0855	12
109.0761	1
110.06	17
135.0552	27
136.0393	48
153.0657	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294906; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
53.0384	1
55.0542	8
80.0494	4
82.0651	66
83.0855	11
108.0443	2
109.076	9
110.06	104
125.0712	1
135.0553	134
136.0393	232
153.0657	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294907; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
53.0385	4
55.0541	20
65.0386	9
67.0416	13
80.0494	45
82.0651	222
83.0855	12
92.0496	3
107.0603	5
108.0443	10
109.0759	25
110.06	359
125.0713	3
135.0553	403
136.0393	656
151.05	2
153.0657	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294908; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
135.0556	1
153.0658	428
235.144	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294909; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 3
83.0856	3
153.0659	999
235.1443	132

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294910; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
55.0542	1
83.0856	9
135.0552	1
136.0393	3
153.0658	999
235.1442	5

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294911; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 8
55.0542	4
82.0651	11
83.0855	11
109.076	1
110.0601	16
135.0553	23
136.0393	45
153.0658	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294912; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
55.0542	8
65.0386	1
80.0495	3
82.0652	56
83.0855	11
108.0444	2
109.076	8
110.0601	92
125.0709	1
135.0553	121
136.0393	207
151.05	1
153.0658	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294913; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
53.0386	3
55.0542	17
65.0386	11
67.0417	12
80.0495	41
82.0652	207
83.0855	13
92.0494	3
107.0604	2
108.0443	14
109.076	23
110.0601	320
125.0707	4
126.0547	2
135.0553	396
136.0392	637
151.0501	3
153.0657	999

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C1\C3=C(/NC(=O)N1C2CCCCC2)CCC3
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H18N2O2
RETENTIONTIME: 8.6
IONMODE: Positive
Links: MassBank EA294914; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 1
153.0658	999

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295001; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
96.9508	4
124.9821	8
171.0242	1
197.9275	122
213.9043	5
225.9586	1
241.9369	1
272.9818	1
275.8606	9
293.871	186
303.8919	36
321.9025	999

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295002; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 14
96.9508	78
114.9613	68
124.9821	94
142.9927	31
153.0134	29
171.024	51
197.9275	299
213.9042	2
225.9594	4
275.8607	6
293.8714	89
303.8917	6
321.9026	436
349.9336	999

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295003; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 20
96.9507	354
98.9842	1
109.0049	1
114.9613	573
124.9821	151
128.9767	2
142.9927	40
153.0134	35
171.024	54
197.9274	999
213.9046	54
225.9589	9
241.9362	1
275.8604	33
277.8937	3
293.871	316
303.8914	4
321.9022	75
325.9169	1
349.9332	15

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295004; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 19
78.9402	1
96.9508	459
98.984	1
109.0047	2
110.9668	2
114.9613	766
116.9655	1
124.9822	42
128.9772	1
142.9928	8
153.0134	2
161.9512	1
171.0241	4
179.9612	6
197.9275	999
213.9047	202
275.8605	74
293.871	72
321.9208	14

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295005; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 24
64.9789	2
96.9508	563
98.9842	3
106.945	32
109.005	1
110.9662	2
114.9614	946
116.9658	2
124.9822	12
128.9766	3
133.956	42
150.9169	7
161.9509	8
177.9279	17
179.9615	111
195.939	4
196.9186	2
197.9275	999
211.8894	5
212.8971	9
213.9047	214
229.8995	12
275.8606	41
321.9199	18

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295006; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 25
64.9787	5
78.9401	9
80.9737	1
96.9508	591
98.9844	5
106.945	223
109.0048	3
110.9666	4
114.9613	999
133.9559	189
149.9512	2
150.917	61
161.9511	20
177.9281	63
178.9362	5
179.9173	40
179.9615	229
195.9382	10
197.9274	601
211.889	17
212.8966	18
213.9047	136
229.8996	10
275.8609	10
321.9204	18

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295007; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 29
64.9787	31
78.9402	34
96.9507	582
98.9845	5
106.9449	572
110.9663	2
114.9613	999
118.9449	19
122.9401	2
128.9774	2
133.9559	263
134.9398	3
141.9509	4
143.9401	10
149.9514	2
150.917	120
161.9508	49
176.9198	12
177.9279	54
178.9355	8
179.917	121
179.9614	144
195.9392	5
197.9273	294
211.8887	12
212.8963	9
213.9045	39
293.8853	3
321.9201	14

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295008; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 16
96.9508	75
114.9613	69
124.9821	93
142.9926	27
153.0133	29
171.024	50
197.9274	293
213.9045	1
225.959	4
241.9361	1
275.8604	3
293.871	76
303.892	7
321.9022	400
325.9245	1
349.9337	999

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295009; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 16
96.9508	379
110.9664	1
114.9613	585
124.9821	147
128.9769	2
142.9927	36
153.0134	33
171.0239	56
197.9275	999
213.9047	53
225.9588	10
275.8603	29
293.8709	314
303.8913	2
321.9021	67
321.9218	9

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295010; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 23
78.9403	1
96.9508	453
98.9843	1
106.945	1
109.0047	2
110.9664	2
114.9613	781
116.9654	1
124.9821	42
128.977	2
133.9559	1
142.9926	9
153.0134	1
171.024	3
179.9613	6
197.9275	999
213.9046	167
225.9583	1
275.8604	55
277.8938	4
293.871	54
321.9192	5
325.9228	1

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295011; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 27
64.9785	1
78.9402	2
80.9737	1
96.9507	535
98.9843	2
106.9449	31
109.0047	1
110.9663	4
114.9613	951
124.982	8
128.977	1
133.9558	40
142.9928	2
149.9504	1
150.9169	7
161.9508	6
177.928	14
179.9613	114
195.9384	3
196.9199	1
197.9275	999
211.8893	3
212.8968	8
213.9045	183
275.8603	39
277.8941	2
293.851	1

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295012; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 33
64.9786	4
78.9402	9
96.9507	577
98.984	5
106.9449	216
110.9663	2
114.9613	999
116.9659	1
122.94	2
124.982	2
133.9558	192
134.9399	2
134.9635	2
141.9511	2
149.9511	3
150.917	42
161.9508	21
176.9196	2
177.9279	46
178.9358	3
179.917	37
179.9613	209
195.939	5
196.9194	4
197.9274	613
211.8891	13
212.8969	13
213.9046	93
229.8995	9
275.8603	10
293.8853	1
321.9012	1
325.9183	1

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295013; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 23
64.9786	27
78.9401	29
96.9507	602
106.9449	571
110.9664	3
114.9613	999
118.9449	12
133.9558	259
134.9634	4
143.94	9
150.917	78
161.9508	48
176.92	8
177.9279	44
178.9353	5
179.9169	112
179.9613	133
195.9387	2
197.9274	301
211.8885	9
212.8967	8
213.9046	31
293.8488	8

NAME: Chlorpyrifos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 349.9336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
INCHIKEY: InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H11Cl3NO3PS
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EA295014; CAS 2921-88-2; CHEBI 34631; KEGG D07688; PUBCHEM CID; INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N; CHEMSPIDER 2629;
Comment: PrecursorMz=349.9336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
96.9508	3
114.9612	1
124.9821	7
153.0133	6
171.024	1
197.9275	113
213.9042	5
225.9593	1
272.9821	11
275.8603	8
293.8709	173
303.8917	36
321.9021	999

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295101; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
109.005	1
124.9821	19
127.0153	2
211.888	2
289.8761	999

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295102; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 8
78.9941	2
109.0045	2
110.9668	1
124.9821	94
127.0157	3
142.9927	70
289.8754	70
321.9025	999

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295103; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
62.0184	3
78.9943	27
109.0048	16
110.9666	15
124.982	999
127.0155	163
128.977	3
142.9926	809
211.9435	6
289.8762	577
321.9027	240

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295104; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
62.0186	7
78.9944	70
109.0049	19
110.9663	14
124.9821	999
127.0155	217
128.9771	3
142.9927	832
197.9273	11
211.8889	22
211.9442	5
229.8998	44
289.8757	233

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295105; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 18
62.0185	22
78.9944	296
93.01	6
97.0048	5
109.0049	17
110.9665	14
124.9821	999
127.0156	233
142.9926	955
150.918	6
167.9175	9
176.9196	20
179.9171	15
197.9279	26
207.9387	4
211.889	108
229.8998	78
289.8805	85

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295106; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
62.0184	58
78.9943	863
93.0099	47
97.0051	14
106.9449	27
109.0053	23
124.982	904
127.0155	296
142.9926	999
150.9167	32
161.9504	16
167.9167	41
176.92	129
179.9169	49
197.9273	40
211.8888	155
229.9004	39

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295107; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
62.0185	54
78.9943	999
93.01	106
97.0048	28
106.9451	72
124.9821	476
127.0154	152
142.9926	439
150.9167	51
167.9169	103
176.9201	267
179.9156	29
211.8892	48

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295108; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
78.9942	2
124.982	100
127.0155	3
142.9926	70
289.8759	86
321.9022	999

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295109; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 10
78.9943	25
109.0048	16
110.9663	16
124.982	999
127.0154	145
142.9925	780
211.889	2
211.9432	4
289.8759	570
321.902	198

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295110; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 13
62.0184	6
78.9942	54
109.0048	13
110.9663	10
124.9819	999
127.0153	208
142.9925	871
197.9274	11
207.9386	3
211.8886	21
211.9429	6
229.8992	42
289.8758	274

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295111; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
62.0184	24
78.9943	267
109.0048	18
110.9661	10
124.982	999
127.0154	249
142.9925	885
150.9173	8
167.9168	5
176.9199	18
179.9168	12
197.9273	28
207.9387	6
211.8888	111
229.8994	72
274.8514	7
289.8763	63

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295112; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 17
62.0185	52
78.9943	872
93.0101	51
97.0045	14
106.9447	25
109.005	23
110.9665	18
124.9821	961
127.0155	292
142.9926	999
150.9171	49
167.917	69
176.9201	115
179.9166	41
197.9275	32
211.889	187
229.8995	47

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295113; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
62.0185	36
78.9943	999
93.01	140
97.0046	37
106.9448	53
124.982	470
127.0154	178
142.9926	511
161.9503	64
167.9169	114
176.9201	218
179.9166	33
211.8894	75
289.8804	48

NAME: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 321.9023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
INCHI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
INCHIKEY: InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7Cl3NO3PS
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank EA295114; CAS 5598-13-0; CHEBI 34632; KEGG C14520; PUBCHEM CID; INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N; CHEMSPIDER 20493;
Comment: PrecursorMz=321.9023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 5
124.9821	22
127.015	1
142.9927	2
211.8883	2
289.8759	999

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295203; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
196.1802	866
297.16	999

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295204; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
133.0647	999
196.178	223

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295205; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 1
133.0647	999

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295206; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 4
105.0698	903
133.0642	999
133.076	433
196.18	500

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295208; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
133.0647	723
196.1799	108
203.1546	88
297.1597	999

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295209; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 2
133.0646	999
196.1804	130

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295210; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 2
133.0647	999
196.1809	39

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295211; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 6
79.0543	24
105.0698	124
123.0805	17
133.0647	999
133.0759	98
297.1612	13

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295212; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 8
79.0542	159
103.0542	54
105.0698	582
123.0804	95
133.0647	999
133.0759	385
196.1804	29
298.1572	28

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295213; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 7
79.0542	420
103.0542	293
105.0698	999
123.0804	50
133.0647	380
133.0759	312
196.1779	50

NAME: Tebufenozide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 353.2224
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
INCHI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIKEY: InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C22H28N2O2
RETENTIONTIME: 12.4
IONMODE: Positive
Links: MassBank EA295214; CAS 112410-23-8; PUBCHEM CID; INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N; CHEMSPIDER 82870;
Comment: PrecursorMz=353.2224, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
196.1775	4
203.1541	39
297.1596	999
298.1573	2

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295301; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
122.0726	1
185.063	999

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295302; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
122.0728	3
168.0604	2
170.0382	3
185.0632	955
242.0846	999

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295303; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
122.0727	14
168.0604	9
170.0397	14
185.0631	999
242.0847	36

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295304; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 11
107.0491	4
121.0648	6
122.0726	147
136.0884	4
137.0597	2
138.0675	3
141.0366	2
153.0367	2
168.0603	167
170.0396	276
185.063	999

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295305; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 21
79.0542	2
91.0543	5
93.0696	1
94.078	1
103.0542	2
107.0492	37
108.0568	1
109.0649	8
121.0649	60
122.0727	668
123.0443	1
123.0808	3
136.0884	12
137.0598	6
138.0675	17
141.0372	4
152.0291	20
153.0369	122
168.0604	640
170.0397	999
185.063	561

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295306; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 28
53.0386	1
77.0385	6
79.0542	9
91.0542	18
93.0699	3
94.0778	4
95.0494	5
103.0543	11
104.062	1
105.0448	3
107.0491	131
108.057	5
109.0648	63
121.0649	85
122.0726	999
123.0442	3
123.0808	2
125.0424	3
135.0802	1
136.0883	6
137.0597	5
138.0675	17
151.0207	5
152.0291	62
153.0368	470
168.0603	444
170.0396	609
185.0638	88

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295307; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
53.0384	7
77.0386	15
79.0542	23
81.0335	2
81.07	2
91.0542	38
93.0699	8
94.0777	10
95.0491	11
103.0542	17
104.062	7
105.0447	11
105.0694	1
107.0491	353
108.0569	9
109.0648	219
121.0648	117
122.0726	999
123.0263	1
123.0442	8
125.0419	13
135.0263	2
135.0807	2
136.0884	1
137.0597	5
138.0675	10
151.021	27
152.029	89
153.0368	671
168.0603	177
170.0396	212

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295308; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
122.0728	2
170.0396	1
185.063	954
242.0845	999

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295309; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 5
122.0726	13
168.0603	7
170.0396	10
185.063	999
242.0847	37

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295310; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
107.0492	3
121.0648	6
122.0726	153
123.0805	1
136.0882	3
137.0595	2
138.0674	3
141.0368	1
152.0291	1
153.0368	3
168.0603	173
169.0318	1
170.0396	281
185.063	999

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295311; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 23
77.0383	1
79.0541	1
91.0542	3
93.0697	2
103.0542	2
107.0491	30
108.0566	1
109.0648	6
121.0648	51
122.0726	658
123.0803	2
135.0802	1
136.0882	9
137.0596	5
138.0676	17
139.0576	1
141.0368	4
152.029	22
153.0368	118
168.0603	641
169.0311	1
170.0396	999
185.063	543

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295312; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 29
53.0385	2
77.0385	4
79.0542	7
91.0542	15
93.07	4
94.0778	3
95.0494	3
103.0543	9
104.0622	1
105.0447	4
107.0491	114
108.0568	3
109.0648	55
121.0648	91
122.0726	999
123.0441	4
123.0804	3
125.0419	4
135.0806	2
136.0882	6
137.0598	3
138.0675	16
139.0574	1
151.0209	5
152.0291	59
153.0369	456
168.0604	443
170.0396	608
185.063	81

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295313; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 31
53.0386	7
77.0385	14
79.0542	22
81.0332	1
81.0698	2
91.0542	39
93.0699	8
94.0777	8
95.0492	11
103.0542	16
104.0621	5
105.0447	11
105.0698	1
107.0491	352
108.057	8
109.0648	214
121.0648	110
122.0726	999
123.0262	1
123.044	7
125.0419	11
135.0258	1
135.0804	3
137.0598	3
138.0674	9
151.0212	25
152.0291	83
153.0369	656
168.0603	172
170.0396	207
185.0629	11

NAME: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.0845
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
INCHI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=FNCMBMZOZQAWJA-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C11H15NO3S
RETENTIONTIME: 4.9
IONMODE: Positive
Links: MassBank EA295314; CAS 2635-10-1; PUBCHEM CID; INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N; CHEMSPIDER 16568;
Comment: PrecursorMz=242.0845, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 2
122.0726	1
185.0632	999

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295401; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 23
90.0339	4
99	2
103.0324	1
126.0105	999
128.0265	4
151.0058	34
157.051	13
158.0715	2
166.0174	2
182.978	3
186.0139	558
190.0433	26
193.0276	51
194.0481	31
205.0276	18
209.9884	1
211.0093	183
217.0542	236
218.062	5
220.0518	2
225.0005	3
226.0201	412
236.0045	99

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295402; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 6
126.01	17
186.0135	4
217.0544	1
226.0202	2
236.0047	1
253.0308	999

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295403; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 12
90.0338	3
98.9997	1
126.0105	809
151.0056	6
186.0139	67
190.0441	1
193.0278	2
211.0092	13
217.0542	14
226.02	18
236.0047	7
253.031	999

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295404; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
90.0337	4
99	1
126.0105	999
144.0212	2
151.0057	4
157.0504	1
186.0137	12
190.0439	1
194.0485	1
211.0094	3
217.0543	3
226.0202	5
236.0041	3
253.0307	60

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295405; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
63.0228	1
72.984	1
90.0338	26
91.0417	3
98.9996	10
108.0443	1
126.0105	999
144.021	12
151.0059	3
186.0137	1
211.0095	1
226.0196	1

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295406; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 12
63.0229	6
65.0384	1
72.9839	7
81.0334	2
90.0338	111
91.0417	15
98.9996	75
108.0445	5
126.0105	999
144.0211	33
151.0055	2
226.0191	1

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295407; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
63.023	26
64.0183	1
65.0386	4
72.984	38
80.0495	2
81.0336	5
90.0338	295
91.0417	56
98.9996	294
108.0444	16
123.9952	1
126.0105	999
144.0211	53
151.0057	3

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295408; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
126.0102	16
186.0139	3
217.0544	1
226.0191	1
253.0308	999

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295409; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
90.0339	3
126.0105	857
128.0264	1
151.0057	5
186.0139	68
190.0434	2
193.0273	2
194.048	1
211.0092	10
217.0543	14
226.02	16
236.0044	7
253.0309	999

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295410; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 12
90.0338	4
98.9996	1
126.0105	999
144.0211	1
151.0058	5
186.0137	13
190.0429	1
211.0092	4
217.0543	3
226.0202	3
236.0043	2
253.0308	60

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295411; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 9
63.0229	1
90.0339	23
91.0417	2
98.9997	9
126.0106	999
144.0211	11
151.006	2
211.009	1
253.031	2

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295412; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 11
63.0229	5
65.0386	1
72.9839	5
81.0335	1
90.0338	109
91.0417	12
98.9996	72
108.0443	5
126.0105	999
144.0211	29
151.0058	2

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295413; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
63.0229	24
65.0386	3
72.9839	32
80.0494	1
81.0335	4
90.0339	280
91.0417	53
98.9996	295
108.0444	14
123.9952	2
126.0105	999
144.0211	53
151.0057	3

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H9ClN4S
RETENTIONTIME: 5.8
IONMODE: Positive
Links: MassBank EA295414; CAS 111988-49-9; PUBCHEM CID; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 103099;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 25
90.0339	5
98.9995	1
103.0324	1
126.0106	999
128.0263	4
144.0212	1
151.0058	33
157.0509	16
158.0713	2
166.0168	3
182.978	2
186.0139	539
190.0434	25
193.0275	49
194.048	30
205.0276	16
209.9882	1
211.0092	167
217.0543	219
218.062	5
220.0505	1
224.9996	3
226.0201	404
236.0044	92
253.0314	2

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 35
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295501; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 3
126.01	13
228.0359	238
254.0152	999

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 15
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295502; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
103.0325	2
126.0105	34
228.0359	243
254.0153	554
271.0418	999

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 30
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295503; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 14
90.0341	1
101.0168	5
103.0325	11
126.0105	437
129.0118	6
143.0373	2
168.0325	6
186.014	27
192.0591	23
211.0094	3
228.0359	999
229.0195	3
254.0151	535
271.0409	101

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 45
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295504; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
90.0339	4
101.0169	13
103.0325	8
126.0106	999
128.0261	1
129.0117	5
132.0556	5
143.0366	1
144.0214	1
165.0484	3
168.0324	10
186.014	27
192.0592	30
211.009	4
228.036	295
254.0161	51

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 60
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295505; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 16
90.0339	15
91.042	1
98.9997	5
101.0169	10
103.0325	5
126.0106	999
129.0118	4
132.0557	9
133.076	1
144.0213	7
165.0482	3
168.0324	6
186.0141	4
192.0591	8
211.009	2
228.0365	28

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 75
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295506; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 20
63.023	3
72.984	3
81.0337	1
90.0339	71
91.0417	10
98.9997	46
101.0168	7
103.0325	3
108.0445	3
126.0105	999
127.0185	6
129.0117	2
132.0557	8
133.076	1
144.0211	25
165.0476	2
168.0327	3
192.0596	1
228.0417	8
254.0254	7

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 90
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295507; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 21
63.023	16
65.0385	3
72.984	22
80.0498	1
81.0336	3
90.0339	201
91.0417	39
98.9996	188
101.017	5
103.0323	4
106.0649	1
108.0444	12
126.0106	999
127.0185	9
129.0114	2
132.0556	6
137.017	2
144.0212	45
165.0479	1
228.0434	8
254.0273	8

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 15
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295508; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
103.0324	2
126.0104	31
228.0357	239
254.0151	588
271.0417	999

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 30
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295509; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 15
90.0336	1
101.0169	4
103.0325	8
126.0106	429
128.0264	1
129.0117	5
143.0371	2
168.0324	5
186.014	28
192.0591	23
211.0091	3
228.0358	999
229.0199	3
254.0151	547
271.0416	107

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 45
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295510; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 16
90.0338	4
101.0169	12
103.0325	6
126.0106	999
129.0117	4
132.0556	5
144.021	1
165.0481	3
168.0324	7
186.014	25
192.0591	30
211.009	4
228.0357	275
229.0197	1
254.0151	46
271.0421	1

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 60
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295511; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 17
90.0338	13
91.0416	1
98.9996	5
101.0168	9
103.0324	4
126.0105	999
127.0183	1
129.0117	3
132.0556	9
133.0761	1
144.0211	7
165.0481	3
168.0323	6
186.0139	4
192.059	7
211.0093	1
228.0356	25

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 75
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295512; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 19
63.0229	3
72.9839	3
90.0338	66
91.0416	8
98.9996	37
101.0168	6
103.0323	3
108.0443	3
126.0105	999
127.0183	5
128.0262	1
129.0117	2
132.0556	7
133.0762	1
144.0211	22
165.0483	2
168.0324	2
211.0094	1
228.0368	2

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 90
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295513; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 19
63.0229	13
65.0386	3
72.984	21
81.0335	3
90.0338	194
91.0417	35
98.9996	176
101.0168	4
103.0324	3
106.0652	1
108.0444	10
126.0105	999
127.0183	8
129.0118	2
132.0557	5
137.0169	2
144.0211	42
165.0484	1
254.0264	1

NAME: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.0415
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
INCHI: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
INCHIKEY: InChIKey=LEZHOZPJYAQQNU-UVTDQMKNSA-N
COLLISIONENERGY: 35
FORMULA: C10H11ClN4OS
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295514; CAS 676228-91-4; PUBCHEM SID; INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N; CHEMSPIDER 17340044;
Comment: PrecursorMz=271.0415, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 4
126.01	10
228.0357	236
229.0196	1
254.0149	999

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295601; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 11
92.0496	1
93.0577	1
99.0554	103
126.0104	6
128.0263	999
169.0165	1
169.0528	7
176.0821	2
194.0479	4
195.0322	42
214.0621	2

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295602; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 4
99.0551	1
128.0262	10
212.0585	999
214.0623	2

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295603; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 8
99.0554	28
126.0105	5
128.0262	153
169.0527	1
176.0816	2
195.0323	5
212.0585	999
214.0625	1

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295604; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 21
56.0495	5
70.0289	1
71.0606	3
85.0396	5
92.0495	2
93.0574	2
99.0553	216
107.0606	1
114.0105	9
126.0105	178
127.018	2
128.0262	999
133.0762	4
142.0054	2
169.0165	5
169.0526	16
176.0819	33
177.089	1
194.048	9
195.032	37
212.0584	909

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295605; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 39
56.0495	7
65.0388	2
70.0287	4
71.0604	4
85.0396	7
90.0338	3
92.0496	14
93.0574	11
99.0553	219
106.0651	3
107.0604	8
110.0602	5
114.0105	40
118.053	1
120.0681	1
121.0756	1
123.0554	3
126.0105	379
127.0184	18
128.0262	999
133.076	20
135.0553	1
141.0217	1
142.0056	7
142.029	3
144.0212	4
148.0872	1
154.0056	1
156.0447	1
167.0372	2
168.0213	1
169.0164	6
169.0528	15
176.0819	43
177.0893	1
194.048	12
195.0321	26
212.0587	172
214.0626	1

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295606; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 51
56.0495	15
65.0386	17
67.0542	1
70.0288	13
71.0604	7
78.0338	4
79.0543	2
80.0494	4
85.0397	7
90.0339	26
91.0417	4
92.0495	66
93.0573	45
96.0444	13
98.9996	15
99.0553	269
101.0156	4
106.0651	11
107.0604	21
109.0523	2
110.0601	20
114.0105	116
116.0495	2
118.0528	3
120.0681	7
121.076	4
123.0554	11
126.0105	610
127.0184	71
128.0262	999
131.0606	3
132.0679	3
133.0761	35
134.0832	2
140.0261	2
141.0213	9
142.0055	13
142.0293	9
144.0211	19
149.0717	2
154.0291	3
156.0451	2
168.0209	1
169.0163	7
169.0527	9
176.0818	27
194.048	15
195.0321	12
210.0421	2
212.0595	31
214.0606	2

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295607; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 51
56.0495	47
63.023	9
65.0386	79
67.0542	4
70.0288	45
71.0605	12
72.9837	7
78.0339	24
79.0543	12
80.0495	16
85.0397	12
90.0339	124
91.0416	31
92.0496	200
93.0574	158
96.0445	82
98.9997	89
99.0554	393
101.0153	9
104.0494	4
105.045	6
106.0652	30
107.0604	43
109.0524	21
110.0601	51
114.0106	245
116.0499	3
118.0525	10
120.0684	14
121.0762	7
123.0554	21
126.0106	848
127.0185	214
128.0262	999
131.0605	10
132.0685	13
133.0761	39
140.0268	3
141.0215	31
142.0054	17
142.0293	11
144.0212	47
151.0063	7
153.0214	3
154.0295	5
167.0371	2
169.0161	8
169.0528	5
176.082	12
194.0484	15
195.0319	4

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295608; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
99.0553	1
128.0262	8
212.0584	999

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295609; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 7
99.0553	26
126.0106	6
128.0261	149
169.0525	1
176.0818	1
195.0319	5
212.0585	999

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295610; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 20
56.0494	3
70.0287	1
71.0603	2
85.0396	5
92.0494	2
93.0574	2
99.0553	213
107.0603	1
114.0105	6
126.0105	168
127.0184	2
128.0262	999
133.076	3
142.0053	2
169.016	2
169.0527	14
176.0818	33
194.0481	8
195.032	37
212.0585	866

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295611; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 37
56.0495	6
65.0386	2
70.0288	3
71.0604	4
78.034	1
85.0396	7
90.0339	2
92.0494	8
93.0573	10
96.0447	1
99.0553	220
106.0652	3
107.0604	7
110.06	5
114.0105	38
120.0685	2
123.0553	2
126.0105	386
127.0183	18
128.0262	999
133.076	18
135.0557	1
141.0212	1
142.0055	5
142.0293	2
144.0211	4
148.0871	1
156.0447	1
167.0372	1
168.0212	2
169.0162	6
169.0528	15
176.0818	41
194.048	14
195.0319	22
210.0436	1
212.0586	169

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295612; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 56
56.0495	16
63.0228	1
65.0386	18
70.0287	14
71.0603	5
72.9839	1
78.0337	3
79.0541	2
80.0493	4
85.0397	8
90.0338	23
91.0416	4
92.0494	59
93.0573	39
96.0443	14
99.0552	274
101.0152	2
105.0446	1
106.0651	10
107.0603	20
109.0521	2
110.06	20
114.0104	117
116.0492	1
118.0525	3
120.0682	6
121.076	2
123.0552	10
126.0105	618
127.0183	72
128.0261	999
131.0603	2
132.0681	3
133.076	41
134.0843	1
135.0551	2
140.0258	1
141.0214	10
142.0054	13
142.0292	6
144.021	20
148.0871	1
149.0706	2
151.0062	1
154.0295	2
156.0448	1
167.037	3
168.0205	3
169.0162	6
169.0527	8
176.0817	25
177.0896	1
194.0479	14
195.0318	10
210.0423	3
212.0584	28

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295613; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 57
56.0494	43
63.0229	5
65.0385	74
67.0542	2
70.0287	45
71.0603	14
72.9839	7
78.0338	24
79.0542	9
80.0494	15
85.0396	13
90.0338	115
91.0417	23
92.0494	179
93.0572	149
96.0443	73
98.9995	91
99.0552	406
101.0151	9
104.0495	5
105.0446	4
106.0651	22
107.0603	34
109.0521	16
110.06	49
114.0104	246
116.0493	5
118.0524	13
120.0682	11
121.0759	3
123.0552	16
126.0104	879
127.0182	198
128.026	999
131.0604	6
132.0681	10
133.0759	37
135.056	2
140.0259	3
141.0213	34
142.0054	18
142.0291	15
144.021	46
149.0709	2
151.0054	7
153.0216	6
154.029	6
156.0452	2
167.0377	2
168.0207	2
169.0169	4
169.0531	4
176.0816	12
177.0895	3
194.0477	14
195.0322	4
212.0581	11

NAME: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 212.0585
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ncc(CN1CCNC1=O)cc2
INCHI: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
INCHIKEY: InChIKey=ADWTYURAFSWNSU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10ClN3O
RETENTIONTIME: 4.6
IONMODE: Positive
Links: MassBank EA295614; CAS 120868-66-8; INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N; CHEMSPIDER 10248201;
Comment: PrecursorMz=212.0585, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 7
99.0553	100
126.0106	6
128.0262	999
169.0527	5
176.082	2
194.048	3
195.032	37

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295701; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 12
125.0153	212
151.0312	37
164.0264	19
166.0419	53
168.094	17
175.0308	11
178.0422	93
192.0578	33
193.0778	59
194.0482	64
203.0623	150
220.0889	999

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295702; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
70.04	15
220.0898	1
289.1218	999

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295703; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 18
70.0401	833
82.065	1
83.0479	1
108.0808	1
125.0153	142
151.031	36
163.0309	1
164.0265	11
165.0347	3
166.0422	7
168.0936	1
178.0419	10
185.1199	1
193.0782	32
194.0477	3
203.0624	17
220.089	111
289.1218	999

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295704; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 33
55.0543	1
70.04	999
81.07	5
82.04	3
82.065	5
83.0478	7
94.0651	1
95.0729	5
108.0807	5
125.0153	631
130.0652	3
131.0735	1
137.0155	1
139.0312	6
149.0159	3
150.0106	9
151.031	161
163.0309	5
164.0262	57
165.0342	14
166.0418	22
167.0857	4
168.0933	10
175.0314	4
177.0466	1
178.0419	32
184.1126	3
185.1201	7
191.0505	3
192.0577	10
193.078	29
203.062	21
220.089	47

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295705; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 42
55.0545	1
57.0699	3
70.04	886
81.0698	6
82.0401	7
82.0653	4
83.0478	10
89.0385	2
94.0653	2
95.0731	6
108.0808	2
115.0542	10
116.0622	10
125.0153	999
128.0495	5
130.0652	12
131.0733	3
137.0155	6
139.031	7
142.0783	2
143.0725	3
149.0152	10
150.0106	24
151.031	206
153.0692	3
157.1018	1
163.0169	2
163.0314	2
164.0263	87
165.0344	12
165.0459	4
166.0417	12
167.0849	3
168.0933	14
170.0965	1
175.0312	9
178.0418	26
184.1119	3
191.0503	3
192.0579	3
203.0627	4
220.0895	4

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295706; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 49
55.0543	1
57.0698	2
70.04	673
79.0539	1
80.0494	1
81.07	4
82.0401	13
82.0652	2
83.0479	7
89.0386	13
90.0466	1
91.0541	1
94.065	2
95.0728	3
98.9997	5
102.0464	2
103.0543	1
115.0543	27
116.0622	39
125.0153	999
128.0496	22
129.045	2
130.0652	17
130.0778	1
131.0731	5
137.0155	17
139.0309	3
142.0775	2
143.0602	4
143.0729	6
143.0856	3
146.0599	2
149.0155	9
150.0105	28
151.031	106
153.0699	7
156.0562	1
156.0812	4
163.0178	2
163.0311	2
164.0263	56
165.0334	2
165.0459	1
166.0419	3
167.0855	3
168.0931	4
170.0967	2
175.0308	5
178.042	12

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295707; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 45
55.0541	2
57.0699	2
70.04	615
79.0541	1
81.0699	4
82.0401	19
83.0481	4
89.0387	51
90.0464	9
91.0539	2
94.0653	3
95.0732	2
98.9996	24
102.0465	6
103.0542	4
115.0543	37
116.0622	70
122.9997	4
125.0153	999
128.0496	27
129.0449	10
129.057	1
129.0701	5
130.0653	20
130.0778	2
131.073	5
137.0154	22
139.0313	4
142.0781	2
143.0604	6
143.0728	8
143.0858	4
146.0596	3
149.0156	12
150.0105	31
151.031	47
152.062	2
153.0693	6
156.081	3
163.019	2
164.0262	26
167.0857	4
175.0301	2
178.0424	4
190.0417	1

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295708; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 2
70.04	13
289.1215	999

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295709; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 24
70.04	896
81.0698	2
82.0402	1
82.0651	1
83.0477	2
108.0808	1
125.0152	147
150.011	1
151.031	32
163.031	1
164.0262	10
165.0342	2
165.0467	1
166.0418	7
168.0934	1
175.0314	1
178.0418	10
185.12	3
192.0574	3
193.0778	31
194.0481	3
203.0622	17
220.0888	104
289.1215	999

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295710; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 37
70.04	999
81.0699	4
82.04	2
82.0651	4
83.0477	6
95.0729	5
108.0807	3
115.0543	1
125.0153	611
130.0651	2
139.0306	3
143.0733	1
149.0153	4
150.0105	8
151.0309	165
158.1091	1
163.0186	1
163.031	3
164.0262	50
165.0339	16
165.0465	2
166.0419	20
167.0855	4
168.0934	10
170.0967	1
175.0309	5
177.0467	2
178.0418	30
184.1117	1
185.1199	6
191.0497	3
191.0622	1
192.0575	9
193.0779	28
203.0621	19
220.0887	43
289.1216	25

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295711; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 46
55.0541	1
57.07	2
70.04	858
80.0494	1
81.0699	6
82.04	7
82.0652	3
83.0478	12
94.0652	1
95.073	6
115.0542	7
116.0622	7
125.0153	999
128.0495	6
130.0651	15
131.0728	5
137.0153	6
139.0309	8
142.0778	2
143.0604	2
143.0729	4
149.0153	10
150.0105	20
151.0309	183
152.0616	1
153.0698	5
156.0809	3
157.1012	1
163.0181	1
163.0311	3
164.0262	74
165.034	10
165.0463	3
166.0418	14
167.0853	5
168.0934	9
170.0965	2
175.0307	7
178.0418	30
184.1125	2
185.1207	1
191.0497	3
192.0576	6
193.078	3
203.0619	5
220.0886	5

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295712; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 50
57.0699	2
70.04	673
79.0542	1
81.0698	4
82.04	11
82.065	2
83.0478	8
89.0386	9
94.0653	3
95.0732	2
98.9996	3
102.0465	2
103.0544	2
115.0543	21
116.0621	33
125.0153	999
128.0495	23
128.0619	2
129.0448	2
129.0696	3
130.0652	15
130.0777	2
131.0727	4
137.0152	15
139.0309	4
142.0777	3
143.0603	6
143.073	6
143.0855	3
146.0597	2
149.0153	10
150.0105	28
151.0309	106
153.0697	8
156.0556	2
156.081	4
158.1088	1
163.0188	1
163.0308	1
164.0262	51
165.0341	4
165.0461	3
166.042	3
167.0853	4
168.0938	3
170.0962	1
175.0308	4
178.0418	12
184.1117	3
190.042	1

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295713; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 45
55.0542	2
57.0699	1
70.04	601
79.0541	1
80.0493	2
81.0697	3
82.04	15
83.0478	4
89.0386	46
90.0464	10
98.9996	22
102.0464	8
103.0543	3
115.0543	36
116.0621	69
122.9998	2
125.0153	999
128.0495	31
128.062	3
129.0447	11
129.0572	2
129.0701	3
130.0651	18
130.0777	2
131.0727	2
137.0152	19
139.0307	2
142.0775	2
143.0605	5
143.0729	8
143.0855	3
146.0602	3
149.0154	9
150.0105	27
151.0309	38
152.0621	2
153.0697	7
156.0805	6
163.019	3
164.0262	25
167.0856	1
170.0963	2
175.0301	2
178.0418	4
289.1203	2

NAME: Myclobutanil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H17ClN4
RETENTIONTIME: 11.2
IONMODE: Positive
Links: MassBank EA295714; CAS 88671-89-0; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 13
125.0153	170
151.031	48
164.0262	26
166.0417	41
168.0931	13
178.0417	66
185.1198	10
191.0625	10
192.0575	36
193.0779	55
194.048	55
203.0622	150
220.0887	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295801; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 21
84.0806	4
86.0965	234
91.0543	21
98.0963	4
103.0543	2
105.0699	51
107.0857	4
117.0696	5
119.0856	76
131.0857	5
132.0934	20
133.1011	9
145.1018	5
147.1169	999
161.1326	44
189.1639	81
216.175	3
218.1904	129
232.2057	2
259.2299	8
274.253	877

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295802; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
274.253	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295803; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
274.253	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295804; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 6
57.0698	1
86.0965	35
147.1169	55
189.1638	8
218.1902	2
274.2529	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295805; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 20
57.0699	36
69.07	3
84.0809	10
85.0885	2
86.0965	413
91.0542	17
98.0964	4
105.07	39
107.0856	4
119.0856	44
132.0934	22
133.1011	2
145.1011	2
147.1169	989
161.1326	27
189.1639	30
218.1903	12
258.2225	1
259.2296	4
274.2529	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295806; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 26
57.0699	38
69.07	8
79.0545	1
84.0809	17
85.0888	3
86.0965	330
91.0543	32
93.0699	4
98.0966	4
104.0618	2
105.0699	160
107.0855	25
117.0699	30
119.0856	203
131.0853	7
132.0934	216
133.1008	2
145.1013	10
146.1086	5
147.1169	999
159.1171	4
161.1326	23
174.1398	1
189.1638	6
218.1904	1
274.2533	75

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295807; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
55.0542	4
57.0699	60
69.0699	21
79.0543	11
84.0808	34
85.0886	4
86.0964	355
91.0542	96
93.07	12
98.0966	6
103.0543	5
104.062	29
105.0698	402
107.0855	75
115.0547	3
116.0619	3
117.0699	387
119.0855	566
131.0855	43
132.0933	999
133.1012	2
145.1012	32
146.109	19
147.1168	798
159.117	16
161.1325	18

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295808; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
274.2529	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295809; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 1
274.253	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295810; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 7
57.0699	1
86.0965	34
147.1168	50
161.1325	1
189.1638	7
218.1903	1
274.2529	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295811; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 22
57.0699	34
69.0698	3
84.0808	9
85.0884	3
86.0964	401
91.0542	15
98.0964	4
105.0699	34
107.0857	3
117.0701	1
119.0855	34
131.0855	2
132.0933	21
133.101	3
145.1014	1
147.1168	959
161.1325	22
174.1402	1
189.1638	27
218.1905	9
259.2293	4
274.2529	999

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295812; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 30
55.0542	1
57.0699	39
67.0543	1
69.0699	6
79.0543	1
84.0807	16
85.0886	3
86.0965	345
91.0542	29
93.0699	3
98.0964	5
104.0626	1
105.0699	159
107.0855	23
117.0698	29
119.0855	213
131.0856	5
132.0933	228
133.101	1
145.1013	8
146.1088	3
147.1168	999
159.117	2
161.1324	21
174.1404	1
189.1638	5
218.1904	2
258.2226	2
259.2301	1
274.2531	73

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295813; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 26
55.0542	3
57.0698	57
67.0539	2
69.0699	21
79.0542	10
84.0807	32
85.0885	6
86.0964	376
91.0542	106
93.0697	13
98.0963	6
103.0544	3
104.0619	23
105.0698	424
107.0854	65
115.0538	5
116.0618	5
117.0698	417
119.0854	618
131.0854	42
132.0932	999
145.101	32
146.1088	20
147.1166	790
159.1166	15
161.1323	15

NAME: Fenpropidin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 274.2529
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
INCHI: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
INCHIKEY: InChIKey=MGNFYQILYYYUBS-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H31N
RETENTIONTIME: 9.5
IONMODE: Positive
Links: MassBank EA295814; CAS 67306-00-7; PUBCHEM CID; INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N; CHEMSPIDER 82797;
Comment: PrecursorMz=274.2529, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 22
84.0807	3
86.0964	250
91.0542	20
98.0965	5
103.0541	4
105.0698	48
107.0854	4
117.0698	7
119.0855	75
131.0857	4
132.0933	26
133.1011	10
140.1428	1
145.1013	5
147.1167	999
161.1324	41
189.1637	79
216.1747	4
218.1902	130
232.2055	2
259.2293	7
274.2528	72

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298601; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 23
73.076	2
126.0104	999
139.0057	17
141.0213	5
146.0711	14
147.0787	12
151.006	5
153.0212	5
155.0369	37
160.0866	7
165.0212	9
167.0371	8
168.0322	23
179.037	7
180.0322	46
181.0526	373
182.0479	77
187.0976	501
188.1056	2
192.0323	52
196.0634	499
206.0478	262
208.0511	7

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298602; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 5
56.0494	3
126.0107	14
196.0641	4
196.1065	1
223.0741	999

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298603; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 13
56.0495	83
90.034	1
126.0104	484
151.0056	1
155.0367	3
168.0331	1
181.0528	14
182.048	3
187.0978	18
192.0322	2
196.0637	10
206.0479	10
223.0744	999

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298604; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 15
56.0495	75
90.0339	6
98.9997	1
126.0105	999
144.0214	1
146.0709	1
151.006	1
155.0372	1
160.0872	1
181.0528	7
182.0477	1
187.0977	11
196.063	3
206.0481	4
223.0742	94

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298605; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 12
56.0494	44
63.0228	1
72.9838	1
90.0338	28
91.0417	2
98.9995	10
126.0104	999
144.021	14
146.0712	1
155.0368	1
181.0528	3
187.098	3

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298606; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
56.0495	38
63.0229	7
65.0386	1
72.984	7
81.0335	2
90.0338	114
91.0417	16
98.9996	79
108.0445	5
119.0598	1
126.0105	999
144.0211	38
146.0715	1

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298607; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
56.0494	44
63.0229	31
65.0386	6
72.9839	40
74.9995	1
80.0497	1
90.0338	313
91.0416	61
98.9995	304
108.0443	17
126.0104	999
144.021	56
196.1069	1

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298608; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 7
56.0494	3
126.0101	12
181.0526	1
187.098	1
196.0642	2
206.0484	1
223.0742	999

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298609; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 11
56.0495	91
126.0105	470
155.0369	2
168.0323	1
181.0527	13
182.048	2
187.0978	21
192.032	1
196.0637	10
206.0479	10
223.0744	999

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298610; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 14
56.0494	76
90.0337	4
98.9993	1
126.0104	999
144.0209	2
146.071	1
155.037	2
181.0527	7
182.0477	1
187.0978	9
196.0635	3
206.0478	5
208.0502	1
223.0742	89

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298611; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 14
56.0494	44
63.0229	1
72.9837	1
90.0338	24
91.0416	2
98.9996	11
108.0443	1
126.0105	999
144.021	12
146.0715	1
155.0368	1
181.0526	2
187.0976	2
223.0754	4

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298612; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 14
56.0494	35
63.0229	7
65.0386	1
72.9839	5
81.0333	2
90.0338	112
91.0416	15
98.9995	73
108.0443	4
126.0104	999
144.021	32
146.0713	1
181.0526	1
187.0985	1

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298613; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 14
56.0494	43
63.0228	26
65.0385	6
72.9839	43
74.9994	1
80.0493	2
81.0334	5
90.0337	315
91.0415	58
98.9995	307
108.0442	14
119.06	1
126.0104	999
144.0209	52

NAME: Acetamiprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 223.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc1ncc(cc1)CN(\C(=N\C#N)C)C
INCHI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
INCHIKEY: InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H11ClN4
RETENTIONTIME: 5.3
IONMODE: Positive
Links: MassBank EA298614; CAS 160430-64-8; PUBCHEM CID; INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N; CHEMSPIDER 184719;
Comment: PrecursorMz=223.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 28
73.076	2
90.0339	2
98.9998	2
126.0104	999
128.0259	1
139.0057	14
141.0214	8
146.0712	17
147.079	12
151.0058	5
153.0211	3
155.0369	39
160.0868	7
165.0212	7
167.037	9
168.0323	23
179.0368	7
180.0322	47
181.0525	367
182.0478	75
182.0611	3
187.0977	519
188.1058	2
192.0321	48
196.0635	509
206.0478	240
208.0509	6
223.0747	2

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298801; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
93.0573	42
126.0104	19
127.0183	127
128.0261	665
154.0054	34
159.9719	7
161.9872	999
187.9664	26

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298802; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
128.0262	6
161.9872	5
314.9853	999

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298803; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
93.0571	17
126.0104	26
127.0183	73
128.0261	542
154.0054	50
159.9714	10
161.9871	621
187.9662	29
314.9852	999

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298804; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 8
93.0572	275
126.0104	151
127.0182	876
128.026	902
154.0053	90
159.9714	90
161.987	999
187.9663	56

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298805; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 11
93.0573	400
98.9996	6
126.0104	175
127.0183	999
128.0261	289
139.0056	3
154.0053	23
159.9715	103
161.9871	232
172.9656	1
187.9662	10

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298806; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 15
86.9993	2
90.0336	2
92.0495	5
93.0573	429
98.9996	24
125.0025	5
126.0104	167
127.0182	999
128.0261	82
132.9607	18
139.0058	11
154.0052	3
159.9715	89
161.9872	47
172.9665	9

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298807; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 18
65.0384	6
86.9996	3
90.0338	5
91.0417	4
92.0494	16
93.0572	457
98.9995	60
100.0074	12
123.9946	3
125.0026	18
126.0104	126
127.0182	999
128.0261	23
132.9605	52
139.0056	21
159.9715	53
161.9875	11
172.9668	11

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298808; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 3
128.026	6
161.987	7
314.9851	999

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298809; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 9
93.0572	19
126.0103	25
127.0182	60
128.026	554
154.0053	49
159.9712	10
161.987	654
187.9663	34
314.985	999

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298810; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 9
93.0572	255
126.0104	143
127.0182	869
128.026	875
154.0053	82
159.9714	84
161.987	999
187.9662	51
314.9864	70

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298811; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 10
93.0572	355
98.9996	4
126.0104	155
127.0182	999
128.026	275
132.9604	3
154.0053	17
159.9713	98
161.987	219
187.9661	7

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298812; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 13
90.0337	4
92.0494	4
93.0572	425
98.9996	18
123.9941	3
126.0104	139
127.0182	999
128.0261	71
132.9606	17
139.0057	12
159.9714	80
161.987	46
172.9666	7

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298813; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 17
65.0385	3
86.9997	3
90.0338	3
91.0417	4
92.0494	10
93.0572	421
98.9995	44
100.0073	11
123.9947	3
125.0026	21
126.0104	117
127.0182	999
132.9605	46
139.0057	17
159.9713	51
172.9668	9
314.9862	4

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank EA298814; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 8
93.0573	37
126.0105	17
127.0182	139
128.026	688
154.0053	28
159.9715	4
161.987	999
187.9661	26

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 35
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299201; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 29
285.167	26
286.1504	8
382.2085	34
397.2087	40
399.235	14
446.2277	41
525.3141	65
570.3356	243
571.3597	220
599.3548	880
625.335	40
783.4787	71
844.4569	193
866.5129	345
884.5223	25
910.5033	174
915.5481	61
916.527	18
923.5717	287
933.5551	132
946.504	173
949.5511	68
950.534	132
951.566	139
963.5292	44
964.5118	53
967.5611	999
977.5454	920
978.5302	715

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 15
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299202; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
995.5561	999

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 30
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299203; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 35
70.065	53
86.0964	84
107.0854	80
112.0868	78
127.0864	91
135.0802	360
135.1166	128
155.0811	87
156.1246	65
157.1084	103
163.1112	202
174.1349	212
195.0763	32
196.1004	35
213.0866	312
218.1522	27
237.1623	31
240.1437	32
241.1296	61
244.1283	67
246.1486	54
258.1847	105
265.1569	51
268.1666	73
269.1248	125
285.1668	189
286.1508	172
292.1531	35
347.1956	91
375.1909	409
446.2279	115
571.3604	48
910.5023	39
967.5601	98
995.5555	999

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 45
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299204; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 59
70.0651	187
84.0443	70
86.0963	169
91.0541	24
93.0699	42
97.0757	9
98.0605	11
103.0541	32
105.0697	104
107.0854	304
112.0868	127
113.0709	26
114.103	14
115.0865	76
117.0697	65
120.0808	10
127.0865	439
130.0495	26
130.0973	12
131.0855	13
135.0803	999
135.1166	378
138.0544	44
140.082	42
141.0662	20
153.102	10
155.0814	202
156.1246	32
157.1082	114
157.1342	15
163.1116	159
167.0813	47
174.1349	121
175.1189	19
182.1027	21
183.0875	28
195.0763	53
196.0608	11
198.1236	19
200.1143	157
201.0978	45
213.0867	339
213.1348	27
218.1531	20
223.1188	26
225.1352	23
226.1182	60
237.1631	19
239.0657	67
240.1442	17
241.1291	21
244.129	41
246.1495	26
268.1653	8
269.1255	67
285.167	55
286.1512	33
303.1774	34
347.1988	10

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 60
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299205; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 41
70.0651	324
79.0542	23
82.0653	17
84.0443	126
86.0964	117
91.0541	71
93.0697	101
95.0604	25
97.076	32
98.0598	42
99.0916	30
103.0541	292
105.0697	356
107.0854	481
112.0868	170
113.0714	26
114.1024	50
115.0542	46
115.0865	126
117.0698	191
127.0864	720
130.0496	27
130.0975	26
133.1011	23
135.0803	999
135.1166	335
138.0546	40
140.0815	70
141.0658	105
149.0709	24
153.1021	25
155.081	118
157.1079	71
167.0816	98
174.1342	44
182.1028	36
195.0766	49
200.114	69
201.0982	31
213.0867	166
239.0667	45

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 75
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299206; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 23
70.065	333
79.0541	64
82.0654	37
84.0445	131
86.0963	83
91.0543	160
93.0697	128
97.076	53
99.0915	55
103.0541	999
105.0697	529
107.0854	510
112.0868	176
115.0541	75
115.0863	94
117.0697	248
127.0865	620
135.0802	472
135.1164	102
138.0545	36
141.0653	87
149.0709	51
167.0817	117

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 90
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299207; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 15
70.0651	180
79.054	48
82.065	22
84.0441	60
86.0964	40
91.0542	195
93.0697	63
98.0596	38
103.0541	999
105.0697	315
107.0855	164
115.0543	68
117.0696	99
127.0865	165
167.0808	32

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 15
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299208; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15 % (nominal)
Num Peaks: 1
995.555	999

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 30
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299209; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30 % (nominal)
Num Peaks: 35
70.0652	49
86.0962	66
107.0854	95
112.0866	67
127.0865	106
135.0802	417
135.1166	105
155.0814	68
156.124	80
163.1116	217
174.1346	257
195.076	48
200.1141	74
213.0867	332
241.1295	61
244.1283	47
246.148	43
258.1847	132
265.1576	65
268.1652	53
285.1663	225
286.1499	149
292.1523	37
347.1954	87
375.1909	412
382.2083	87
397.21	58
399.2349	49
446.2277	117
553.3082	187
570.3362	54
571.3586	35
599.3541	138
967.5647	79
995.5554	999

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 45
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299210; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45 % (nominal)
Num Peaks: 53
70.065	165
84.0443	61
86.0963	164
93.0697	34
103.0541	42
105.0697	103
107.0854	237
112.0868	114
113.071	19
114.1024	20
115.0544	15
115.0865	94
117.0697	47
127.0864	443
130.0499	22
135.0802	999
135.1167	329
138.0549	20
140.0814	59
141.0655	32
155.0813	162
156.1242	31
157.1081	117
157.1336	14
163.1116	128
167.0814	53
174.1346	132
175.1195	19
182.1036	27
183.0872	32
195.0761	47
196.0603	20
196.0994	14
198.1233	16
200.1139	171
201.0978	38
213.0866	366
213.1341	44
218.1536	19
223.1187	38
225.1338	31
226.1182	67
237.1632	39
239.0656	71
241.129	13
244.1289	36
246.1471	21
269.1235	46
285.1668	41
286.1504	28
303.1784	36
347.1982	23
375.1903	46

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 60
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299211; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60 % (nominal)
Num Peaks: 34
70.065	255
84.0443	93
86.0962	128
91.0538	67
93.0698	105
95.0599	34
103.0541	298
105.0697	363
107.0854	474
112.0868	217
114.1025	40
115.0866	104
117.0698	201
120.0804	30
127.0864	806
130.0493	48
131.0857	35
133.101	34
135.0802	999
135.1166	287
138.0548	34
140.0817	45
141.0658	76
155.0814	118
157.1082	54
163.1121	53
167.0812	119
174.1341	59
195.0757	61
196.0996	51
200.1132	65
213.0867	130
223.1191	31
239.0664	36

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 75
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299212; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75 % (nominal)
Num Peaks: 18
70.065	243
82.0653	66
84.0443	114
86.0963	136
91.054	201
93.0696	76
98.06	70
103.0541	999
105.0697	425
107.0853	568
112.0868	167
115.0539	85
115.0862	96
117.0697	248
127.0864	553
135.0802	521
135.1167	86
182.1029	55

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 90
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299213; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90 % (nominal)
Num Peaks: 13
70.065	193
79.0542	78
84.0445	77
91.0542	153
93.0696	52
98.0599	76
103.054	999
105.0697	298
107.0854	162
115.0541	82
117.0699	83
127.0865	238
135.0801	104

NAME: Microcystin-LR; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 995.556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
INCHI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
INCHIKEY: InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N
COLLISIONENERGY: 35
FORMULA: C49H74N10O12
RETENTIONTIME: 10.2
IONMODE: Positive
Links: MassBank EA299214; CAS 101043-37-2; CHEBI 6925; KEGG C05371; PUBCHEM CID; INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N; CHEMSPIDER 393078;
Comment: PrecursorMz=995.556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35 % (nominal)
Num Peaks: 26
375.1902	86
446.228	61
525.3091	37
553.3078	360
570.3346	221
571.3586	211
599.3536	889
625.3348	46
783.4788	63
844.4536	223
866.5124	301
884.5285	41
910.5011	124
915.5468	63
916.532	34
923.5709	238
933.5545	148
946.5008	167
949.5488	96
950.535	145
951.562	135
963.5261	40
964.5152	55
967.5593	999
977.544	944
978.5283	686

NAME: Flufenamic acid; LC-ESI-QFT; MS2; 15; R=35000; [M+H]+
PRECURSORMZ: 282.0736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
INCHI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C14H10F3NO2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank EQ302101; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254;
Comment: PrecursorMz=282.0736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=15 (nominal)
Num Peaks: 5
195.0676	1
244.0564	1
263.0562	1
264.063	999
282.0734	196

NAME: Flufenamic acid; LC-ESI-QFT; MS2; 30; R=35000; [M+H]+
PRECURSORMZ: 282.0736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
INCHI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H10F3NO2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank EQ302102; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254;
Comment: PrecursorMz=282.0736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=30 (nominal)
Num Peaks: 7
167.0726	1
195.0674	1
216.0618	1
244.057	5
263.0544	1
264.0629	999
282.0736	4

NAME: Flufenamic acid; LC-ESI-QFT; MS2; 45; R=35000; [M+H]+
PRECURSORMZ: 282.0736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
INCHI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C14H10F3NO2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank EQ302103; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254;
Comment: PrecursorMz=282.0736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=45 (nominal)
Num Peaks: 7
167.0728	6
195.0677	9
196.0554	2
216.0619	7
244.0569	64
263.0554	2
264.063	999

NAME: Flufenamic acid; LC-ESI-QFT; MS2; 60; R=35000; [M+H]+
PRECURSORMZ: 282.0736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
INCHI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C14H10F3NO2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank EQ302104; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254;
Comment: PrecursorMz=282.0736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=60 (nominal)
Num Peaks: 15
166.0648	1
167.0728	29
195.0678	48
196.0556	15
196.0754	5
197.0636	1
214.0663	2
216.0619	50
224.0505	3
235.0606	3
236.0673	1
242.0607	2
244.0569	209
263.0555	10
264.063	999

NAME: Flufenamic acid; LC-ESI-QFT; MS2; 75; R=35000; [M+H]+
PRECURSORMZ: 282.0736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
INCHI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C14H10F3NO2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank EQ302105; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254;
Comment: PrecursorMz=282.0736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=75 (nominal)
Num Peaks: 40
92.0257	1
95.0491	3
130.0288	1
139.0539	1
141.0142	1
166.065	15
167.0729	364
169.0648	11
177.0571	10
178.0651	10
179.0604	3
185.0636	1
187.0559	5
188.0431	3
194.0599	10
195.0678	281
196.0556	127
196.0753	39
197.0511	1
197.0635	16
204.0556	3
214.0664	19
215.0538	13
216.0619	388
224.0505	16
224.0614	1
226.0461	10
227.0577	4
229.0533	3
234.0522	2
235.0603	46
236.0692	4
242.0612	11
243.0488	8
244.0568	647
246.0522	9
247.0437	1
262.0674	3
263.0552	77
264.063	999

NAME: Flufenamic acid; LC-ESI-QFT; MS2; 90; R=35000; [M+H]+
PRECURSORMZ: 282.0736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
INCHI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
INCHIKEY: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C14H10F3NO2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank EQ302106; CAS 530-78-9; CHEBI 42638; KEGG C13038; PUBCHEM CID; INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N; CHEMSPIDER 3254;
Comment: PrecursorMz=282.0736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=90 (nominal)
Num Peaks: 43
65.0386	1
77.0386	1
92.0256	8
95.0491	10
130.0287	4
139.0541	16
141.0146	8
151.0541	3
166.0651	101
167.0729	999
169.0646	36
170.0598	5
177.0572	35
178.0651	20
179.0604	7
185.0638	11
187.0553	37
188.0431	21
194.06	36
195.0678	326
196.0556	221
196.0751	41
197.0509	11
197.0633	41
204.0556	10
214.0663	31
215.054	57
216.0619	611
224.0505	16
224.061	1
226.0462	23
227.0576	11
229.0533	3
234.0523	7
235.0603	134
236.0683	3
242.0607	8
243.049	12
244.0568	376
246.0525	12
247.0442	1
263.0552	102
264.063	275

NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 15; R=35000; [M+H]+
PRECURSORMZ: 129.0102
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1ccc(Cl)cc1
INCHI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H5ClO
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EQ306601; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219;
Comment: PrecursorMz=129.0102, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=15 (nominal)
Num Peaks: 13
53.0024	37
53.0386	52
55.0179	237
57.0335	193
58.0287	35
61.0396	58
65.0385	80
84.0443	87
85.0283	259
94.0413	95
97.0284	329
121.0394	54
129.0102	999

NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 30; R=35000; [M+H]+
PRECURSORMZ: 129.0102
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1ccc(Cl)cc1
INCHI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H5ClO
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EQ306602; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219;
Comment: PrecursorMz=129.0102, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=30 (nominal)
Num Peaks: 12
53.0387	59
55.0179	397
57.0335	179
61.0396	51
65.0386	74
69.0335	555
73.0283	177
85.0284	305
94.0413	296
97.0284	221
121.0396	100
129.0103	999

NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 45; R=35000; [M+H]+
PRECURSORMZ: 129.0102
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1ccc(Cl)cc1
INCHI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H5ClO
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EQ306603; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219;
Comment: PrecursorMz=129.0102, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=45 (nominal)
Num Peaks: 15
53.0023	76
53.0387	251
55.0179	487
57.0336	454
58.0287	69
61.0397	97
65.0386	135
69.0335	938
73.0284	140
84.0444	259
85.0285	456
94.0413	633
97.0284	323
121.0395	55
129.0103	999

NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 60; R=35000; [M+H]+
PRECURSORMZ: 129.0102
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1ccc(Cl)cc1
INCHI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H5ClO
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EQ306604; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219;
Comment: PrecursorMz=129.0102, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=60 (nominal)
Num Peaks: 14
53.0023	148
53.0387	366
55.0179	597
57.0336	415
61.0397	79
65.0386	660
69.0335	999
70.0289	81
73.0284	132
84.0444	86
85.0284	474
94.0413	827
97.0285	195
129.0103	935

NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 75; R=35000; [M+H]+
PRECURSORMZ: 129.0102
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1ccc(Cl)cc1
INCHI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H5ClO
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EQ306605; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219;
Comment: PrecursorMz=129.0102, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=75 (nominal)
Num Peaks: 14
53.0023	365
53.0387	272
55.0179	483
56.013	69
57.0335	299
65.0386	630
69.0335	999
70.0286	88
73.0284	103
85.0284	144
94.0413	935
97.0283	93
121.0399	83
129.0103	362

NAME: 4-Chlorophenol; LC-ESI-QFT; MS2; 90; R=35000; [M+H]+
PRECURSORMZ: 129.0102
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: Oc1ccc(Cl)cc1
INCHI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
INCHIKEY: InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H5ClO
RETENTIONTIME: 7.3
IONMODE: Positive
Links: MassBank EQ306606; CAS 106-48-9; CHEBI 28078; KEGG C02124; PUBCHEM CID; INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N; CHEMSPIDER 13875219;
Comment: PrecursorMz=129.0102, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=90 (nominal)
Num Peaks: 11
53.0023	668
53.0387	342
55.0179	555
56.0132	81
57.0336	131
65.0386	824
69.0334	695
70.0287	82
73.0285	57
85.0285	217
94.0413	999

NAME: Simvastatin; LC-ESI-QFT; MS2; 15; R=35000; [M+H]+
PRECURSORMZ: 419.2792
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC
INCHI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N
COLLISIONENERGY: 15
FORMULA: C25H38O5
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EQ314401; CAS 79902-63-9; KEGG D00434; PUBCHEM CID; INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N; CHEMSPIDER 49179;
Comment: PrecursorMz=419.2792, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=15 (nominal)
Num Peaks: 63
69.0696	1
71.0854	6
79.0541	38
81.0697	20
83.049	15
83.0853	1
85.0648	2
89.0232	1
95.0854	3
97.0647	14
99.0803	3
101.0595	1
105.0697	7
107.049	30
107.0854	29
109.1013	1
111.0802	3
119.0852	3
121.1009	8
125.0595	44
127.0751	6
131.0853	16
133.1009	6
143.0701	129
143.0851	10
145.101	30
147.1167	3
157.1009	23
159.1166	48
161.1324	3
163.1111	1
169.1007	18
171.1166	32
173.1322	363
183.1169	6
185.1322	12
187.1115	3
189.091	7
191.1066	21
197.1323	8
199.1478	999
201.1634	170
203.1066	3
205.1219	11
207.1164	2
209.117	25
211.1116	3
211.1477	10
213.1628	2
215.1068	1
215.1794	10
217.1218	1
223.1478	72
225.1634	432
229.122	11
239.1791	112
241.1583	7
243.1741	628
249.1635	139
257.1536	9
267.1741	393
285.1846	893
303.1951	309

NAME: Simvastatin; LC-ESI-QFT; MS2; 30; R=35000; [M+H]+
PRECURSORMZ: 419.2792
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC
INCHI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N
COLLISIONENERGY: 30
FORMULA: C25H38O5
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EQ314402; CAS 79902-63-9; KEGG D00434; PUBCHEM CID; INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N; CHEMSPIDER 49179;
Comment: PrecursorMz=419.2792, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=30 (nominal)
Num Peaks: 94
67.0542	8
69.0697	19
71.0127	2
71.0491	7
71.0854	14
79.0541	98
81.0698	82
83.049	43
83.0854	8
85.0647	21
89.0232	12
91.0541	3
93.0697	27
95.0854	23
97.0647	55
99.0804	2
101.0597	2
105.0697	55
107.049	20
107.0854	89
109.0646	7
109.101	16
111.0802	9
117.0696	3
119.0853	36
121.1009	35
123.08	1
125.0595	30
127.0752	11
129.0699	3
131.0854	59
133.101	36
135.0799	2
135.1167	8
141.0696	6
142.0776	2
143.0702	36
143.0854	77
145.101	105
147.0804	2
147.1166	21
149.0958	3
151.0752	15
155.0852	23
156.0928	2
157.101	100
158.1088	7
159.1166	159
161.132	13
163.075	2
163.1115	8
165.0908	12
168.0934	1
169.1009	110
171.1166	150
173.1322	600
177.0907	7
181.1012	15
183.1167	66
185.1323	38
187.1115	9
189.0908	9
191.1064	59
193.1009	11
195.1169	9
197.1322	65
199.1478	999
201.1635	205
203.1061	10
205.1223	22
207.1165	27
209.1172	8
209.1319	7
211.1113	17
211.1479	41
213.1639	8
215.1069	2
215.1792	35
217.122	3
220.1244	4
221.1324	9
223.1478	122
225.1634	611
229.1218	30
234.1403	6
239.1435	15
239.1791	145
241.1584	3
243.1741	321
249.1635	177
257.1535	2
267.1742	143
285.1846	160
303.1948	37

NAME: Simvastatin; LC-ESI-QFT; MS2; 45; R=35000; [M+H]+
PRECURSORMZ: 419.2792
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC
INCHI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N
COLLISIONENERGY: 45
FORMULA: C25H38O5
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EQ314403; CAS 79902-63-9; KEGG D00434; PUBCHEM CID; INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N; CHEMSPIDER 49179;
Comment: PrecursorMz=419.2792, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=45 (nominal)
Num Peaks: 109
65.0384	3
67.0541	39
68.997	11
69.0333	3
69.0698	55
71.0127	17
71.049	14
71.0854	14
77.0385	4
79.0541	224
81.0697	222
83.049	102
83.0854	10
85.0646	45
89.0232	15
91.0541	39
93.0697	96
95.049	16
95.0854	65
97.0646	83
103.0542	2
105.0697	213
107.0854	156
109.0647	16
109.1009	22
111.0803	6
115.0537	11
117.0696	41
119.0853	107
121.0643	4
121.1009	67
123.0803	3
125.0595	15
127.0752	2
128.0619	26
129.0697	33
130.0777	5
131.0853	270
133.0649	2
133.1009	59
135.0803	13
135.1168	12
141.0697	17
142.0776	37
143.0854	542
144.093	21
145.101	336
147.0803	11
147.1167	27
149.096	16
151.0754	18
155.0853	129
156.0932	48
157.101	300
158.1088	72
159.1166	386
160.1243	5
161.0957	4
161.1323	13
163.1115	12
165.0909	12
167.0853	12
168.0932	12
169.1009	297
170.1087	3
171.1165	306
173.1322	790
177.0908	4
179.0856	7
181.1008	46
182.1087	5
183.1166	215
184.1245	14
185.1322	68
187.1115	12
191.1065	40
192.0932	5
193.1009	34
194.1087	5
195.1166	33
196.1243	15
197.1322	153
198.1402	16
199.1478	999
201.1634	109
203.1062	5
205.1009	10
205.1222	11
207.1164	62
208.124	4
209.1316	4
210.1403	19
211.1115	22
211.1479	66
215.1791	21
217.1223	3
219.1167	16
220.125	6
221.1318	18
223.1478	130
225.1634	500
229.1222	19
234.1396	28
239.1422	4
239.1793	52
243.1742	70
249.1636	78
267.1735	20
285.1846	14

NAME: Simvastatin; LC-ESI-QFT; MS2; 60; R=35000; [M+H]+
PRECURSORMZ: 419.2792
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC
INCHI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N
COLLISIONENERGY: 60
FORMULA: C25H38O5
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EQ314404; CAS 79902-63-9; KEGG D00434; PUBCHEM CID; INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N; CHEMSPIDER 49179;
Comment: PrecursorMz=419.2792, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=60 (nominal)
Num Peaks: 110
65.0385	4
67.0541	71
68.997	9
69.0335	5
69.0698	68
71.0127	20
71.049	17
71.0854	7
77.0384	6
79.0541	323
81.0698	285
83.049	105
83.0854	15
85.0646	33
89.0232	18
91.0541	109
93.0697	146
95.049	29
95.0854	78
97.0647	65
105.0697	351
107.0854	176
109.0645	25
109.1011	20
115.054	22
116.0617	3
117.0697	79
119.0853	180
121.0647	3
121.1009	61
123.08	4
125.0597	4
128.0619	69
129.0697	96
130.0776	26
131.0854	420
133.0645	6
133.1011	71
135.0805	6
135.1166	3
141.0696	52
142.0777	117
143.0854	999
144.0933	78
145.101	472
147.0802	5
147.1168	22
149.096	16
151.0752	5
153.0695	6
154.0774	17
155.0853	212
156.0931	123
157.101	382
158.1088	164
159.1166	398
161.0956	4
161.1324	13
163.0749	3
163.1115	12
165.0692	5
165.0907	3
166.078	4
167.0853	21
168.093	34
169.101	389
170.1086	28
171.1166	328
173.1322	597
177.0907	3
179.0854	17
180.0925	5
181.1009	75
182.1087	28
183.1166	261
184.1245	19
185.1325	51
187.1118	6
191.1065	22
192.093	19
193.1007	42
194.1092	12
195.1166	47
196.1245	39
197.1322	159
198.14	6
199.1478	632
201.1635	62
203.1064	3
205.1009	14
206.1089	6
207.1166	62
208.1246	7
209.1319	5
210.1397	25
211.1117	13
211.148	48
213.1636	5
215.1793	13
219.1165	24
220.1249	7
221.132	22
223.148	105
225.1635	311
229.1221	4
234.1401	16
239.1438	5
239.1791	7
243.1745	7
249.1634	19

NAME: Simvastatin; LC-ESI-QFT; MS2; 75; R=35000; [M+H]+
PRECURSORMZ: 419.2792
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC
INCHI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N
COLLISIONENERGY: 75
FORMULA: C25H38O5
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EQ314405; CAS 79902-63-9; KEGG D00434; PUBCHEM CID; INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N; CHEMSPIDER 49179;
Comment: PrecursorMz=419.2792, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=75 (nominal)
Num Peaks: 98
65.0384	19
67.0541	96
68.997	17
69.0333	5
69.0698	48
71.0127	20
71.049	12
71.0854	10
77.0384	14
79.0541	328
81.0697	275
83.049	64
85.0646	18
89.0232	4
91.0541	220
93.0697	148
95.049	52
95.0854	52
97.0647	29
103.054	18
105.0445	20
105.0697	414
107.0854	105
109.0646	23
109.1009	10
115.0541	45
116.0618	23
117.0696	132
118.0777	2
119.0853	203
121.0645	4
121.1009	23
123.0802	4
128.0618	242
129.0696	183
130.0776	71
131.0853	424
133.0646	4
133.101	41
135.0799	3
141.0696	108
142.0776	248
143.0854	999
144.0932	120
145.0646	15
145.101	307
147.0801	9
147.1167	11
149.0961	10
153.0697	37
154.0776	66
155.0603	22
155.0853	232
156.0932	152
157.101	236
158.1088	175
159.1166	186
160.1246	3
161.0957	3
165.0698	19
166.0777	12
167.0852	33
168.0931	87
169.1009	312
170.1086	22
171.1166	158
173.1322	199
178.0774	15
179.0853	30
180.0932	10
181.1009	82
182.1089	38
183.1167	164
184.1246	22
185.1323	17
191.0858	3
192.093	25
193.1011	41
194.1088	12
195.1167	34
196.1245	24
197.1321	54
198.1401	3
199.1479	126
201.1636	4
205.1012	17
206.1089	4
207.1166	21
208.1245	14
209.1324	9
210.1402	26
211.111	5
211.148	13
219.116	21
221.1321	4
223.1479	32
225.1636	57
234.1403	3

NAME: Simvastatin; LC-ESI-QFT; MS2; 90; R=35000; [M+H]+
PRECURSORMZ: 419.2792
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QFT
INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
Authors: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
License: CC BY-SA
SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC
INCHI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
INCHIKEY: InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N
COLLISIONENERGY: 90
FORMULA: C25H38O5
RETENTIONTIME: 16
IONMODE: Positive
Links: MassBank EQ314406; CAS 79902-63-9; KEGG D00434; PUBCHEM CID; INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N; CHEMSPIDER 49179;
Comment: PrecursorMz=419.2792, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QFT, CE=90 (nominal)
Num Peaks: 81
65.0384	34
67.0541	132
68.997	27
69.0334	7
69.0697	37
71.0125	17
71.049	14
71.0854	5
77.0385	33
79.0541	387
81.0697	285
83.049	70
85.0647	6
91.054	518
93.0697	152
95.0489	100
95.0854	42
97.0647	16
103.0541	49
105.0446	50
105.0697	561
107.0854	50
109.0646	25
109.1011	12
115.0539	157
116.0617	75
117.0696	203
118.0775	6
119.0853	243
121.0645	4
121.1009	8
128.0618	620
129.0696	416
130.0775	132
131.0853	386
133.101	39
141.0696	309
142.0776	390
143.0854	999
144.0931	153
145.0645	39
145.101	242
147.0804	3
153.0696	107
154.0774	130
155.0602	46
155.0853	284
156.0931	177
157.1009	161
158.1088	140
159.1166	86
165.0696	56
166.0775	38
167.0853	91
168.0931	122
169.1009	248
170.1085	26
171.1166	69
173.1322	63
178.0773	28
179.0852	35
180.093	19
181.1009	86
182.1089	33
183.1166	78
184.1244	12
191.0851	20
192.0933	26
193.101	52
194.1087	6
195.1165	57
196.1243	6
197.1324	26
198.1397	3
199.1482	13
205.1011	17
207.1168	14
208.1246	5
210.1398	13
219.1166	17
225.1637	5

NAME: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 353.185966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)C(=C5)[C@@]([H])(C1)[C@@]([H])([C@H](C)O5)CN(C4)[C@@]([H])1c(n2)c(C4)c(c3)c(ccc3)2
INCHI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N
COLLISIONENERGY: 10
FORMULA: C21H24N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00001; CAS 483-04-5; KEGG C09024; KNAPSACK C00001678; NIKKAJI J13.108C; PUBCHEM 11216;
Comment: PrecursorMz=353.185966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
353.1859	999
354.1889	179
355.1915	21

NAME: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 353.185966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)C(=C5)[C@@]([H])(C1)[C@@]([H])([C@H](C)O5)CN(C4)[C@@]([H])1c(n2)c(C4)c(c3)c(ccc3)2
INCHI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N
COLLISIONENERGY: 20
FORMULA: C21H24N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00002; CAS 483-04-5; KEGG C09024; KNAPSACK C00001678; NIKKAJI J13.108C; PUBCHEM 11216;
Comment: PrecursorMz=353.185966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
144.083	194
145.0862	16
210.1121	40
222.1116	12
321.1587	21
353.1861	999
354.1892	186
355.1919	24

NAME: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 353.185966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)C(=C5)[C@@]([H])(C1)[C@@]([H])([C@H](C)O5)CN(C4)[C@@]([H])1c(n2)c(C4)c(c3)c(ccc3)2
INCHI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N
COLLISIONENERGY: 30
FORMULA: C21H24N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00003; CAS 483-04-5; KEGG C09024; KNAPSACK C00001678; NIKKAJI J13.108C; PUBCHEM 11216;
Comment: PrecursorMz=353.185966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
144.0811	999
145.0841	77
156.0808	11
158.0965	14
170.0963	31
178.0862	42
199.1229	13
210.1123	79
222.1124	22
252.1018	21
278.1175	15
284.1279	22
321.1597	29
353.1862	157
354.1893	31

NAME: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 353.185966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)C(=C5)[C@@]([H])(C1)[C@@]([H])([C@H](C)O5)CN(C4)[C@@]([H])1c(n2)c(C4)c(c3)c(ccc3)2
INCHI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N
COLLISIONENERGY: 40
FORMULA: C21H24N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00004; CAS 483-04-5; KEGG C09024; KNAPSACK C00001678; NIKKAJI J13.108C; PUBCHEM 11216;
Comment: PrecursorMz=353.185966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 11
117.0702	11
143.0731	15
144.0812	999
145.0843	81
156.0809	22
158.0964	16
170.0964	59
178.0861	44
182.0963	26
210.1122	15
252.1017	19

NAME: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 353.185966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)C(=C5)[C@@]([H])(C1)[C@@]([H])([C@H](C)O5)CN(C4)[C@@]([H])1c(n2)c(C4)c(c3)c(ccc3)2
INCHI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
INCHIKEY: InChIKey=GRTOGORTSDXSFK-XJTZBENFSA-N
COLLISIONENERGY: 50
FORMULA: C21H24N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00005; CAS 483-04-5; KEGG C09024; KNAPSACK C00001678; NIKKAJI J13.108C; PUBCHEM 11216;
Comment: PrecursorMz=353.185966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 16
117.0698	45
124.0393	12
130.065	18
143.073	52
144.0809	999
145.084	85
155.0608	22
156.0807	30
157.0878	12
158.0961	15
167.072	16
168.0804	23
170.0962	60
178.0859	15
180.0806	12
182.0962	32

NAME: Apigenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00006; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
271.0603	999
272.0636	131
273.0658	17

NAME: Apigenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00007; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
271.0605	999
272.0638	121
273.066	17

NAME: Apigenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00008; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
119.0491	19
153.0183	82
271.0603	999
272.0636	129
273.0658	16

NAME: Apigenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00009; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 23
91.0542	17
111.0079	10
119.0493	229
120.0526	17
121.0285	70
135.0077	11
141.0699	24
145.0285	106
153.0183	843
154.0217	54
155.0493	15
163.039	66
169.0648	23
171.0287	24
187.0387	20
197.0593	29
225.0543	29
229.0491	30
243.0649	53
253.0494	19
271.0599	999
272.0633	128
273.0654	18

NAME: Apigenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00010; CAS 520-36-5; CHEBI 18388; KEGG C01477; KNAPSACK C00003817; NIKKAJI J6.601J; PUBCHEM 4649;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 33
91.0543	110
97.0287	22
111.0078	26
115.0545	46
119.0494	315
120.0527	28
121.0287	168
122.0324	12
125.0236	21
131.0495	25
135.008	19
141.0701	76
145.0288	263
146.0322	26
152.0619	12
153.0187	999
154.022	65
155.0496	58
157.0649	13
163.0391	49
168.057	37
169.0647	44
171.0292	25
179.0501	12
187.0392	15
197.06	42
225.0546	13
229.0498	15
242.0576	16
243.0653	40
253.0497	18
271.0607	141
272.0641	20

NAME: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 245.095436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)CCCC[C@H](S1)[C@@]([H])(N2)[C@@]([H])(NC(=O)2)C1
INCHI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
COLLISIONENERGY: 10
FORMULA: C10H16N2O3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00016; CAS 58-85-5; CHEBI 15956; KEGG C00120; KNAPSACK C00000756; NIKKAJI J94.599D; PUBCHEM 3420;
Comment: PrecursorMz=245.095436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
227.0846	595
228.0875	58
229.0813	22
245.0953	999
246.0981	100
247.092	41

NAME: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 245.095436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)CCCC[C@H](S1)[C@@]([H])(N2)[C@@]([H])(NC(=O)2)C1
INCHI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
COLLISIONENERGY: 20
FORMULA: C10H16N2O3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00017; CAS 58-85-5; CHEBI 15956; KEGG C00120; KNAPSACK C00000756; NIKKAJI J94.599D; PUBCHEM 3420;
Comment: PrecursorMz=245.095436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
166.0685	16
167.0525	28
184.0789	26
199.0898	30
209.0741	32
227.0847	999
228.0875	98
229.081	38
245.0952	42

NAME: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 245.095436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)CCCC[C@H](S1)[C@@]([H])(N2)[C@@]([H])(NC(=O)2)C1
INCHI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
COLLISIONENERGY: 30
FORMULA: C10H16N2O3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00018; CAS 58-85-5; CHEBI 15956; KEGG C00120; KNAPSACK C00000756; NIKKAJI J94.599D; PUBCHEM 3420;
Comment: PrecursorMz=245.095436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 53
97.0398	139
98.0967	12
100.0219	14
101.0424	11
105.07	87
107.0858	17
108.0809	23
111.0264	22
112.022	13
113.0423	30
115.057	30
120.0809	11
121.0651	25
122.0966	32
123.0266	227
124.0291	12
125.0421	42
131.0277	16
132.081	13
133.0651	25
136.0758	10
138.0011	17
139.0579	216
143.0276	43
148.076	18
149.0422	53
150.0916	35
151.0867	69
153.1027	30
154.0689	17
155.0278	18
156.0845	45
163.0866	22
164.0535	15
165.1024	27
166.0687	238
167.0527	215
168.0563	22
181.0974	18
182.0637	49
184.0792	218
185.0756	59
186.0757	15
192.0478	59
193.0975	15
199.09	265
200.0931	26
201.0866	13
209.0745	133
210.0586	16
227.085	999
228.0879	103
229.0815	42

NAME: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 245.095436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)CCCC[C@H](S1)[C@@]([H])(N2)[C@@]([H])(NC(=O)2)C1
INCHI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
COLLISIONENERGY: 40
FORMULA: C10H16N2O3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00019; CAS 58-85-5; CHEBI 15956; KEGG C00120; KNAPSACK C00000756; NIKKAJI J94.599D; PUBCHEM 3420;
Comment: PrecursorMz=245.095436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 72
79.0535	29
81.0684	21
82.0272	34
85.0096	37
91.0546	66
93.0703	43
94.065	29
95.0852	39
96.0805	22
97.0395	605
98.0964	23
99.0262	47
100.0217	66
101.0421	36
102.0005	24
103.0545	36
105.07	663
106.0668	53
107.0858	48
108.0811	110
109.0651	37
110.0962	26
111.0264	185
112.0216	112
113.0421	93
114.0372	26
115.0553	83
118.0653	33
120.0809	75
121.065	57
122.0966	113
123.0265	999
124.0294	59
125.042	179
126.0013	41
130.0666	30
131.0281	21
132.0807	70
133.0888	121
134.0603	49
136.0761	37
137.0711	52
138.001	128
139.0578	537
140.0549	56
141.0539	26
142.0324	35
143.0273	66
148.0761	55
149.0419	134
150.0915	52
151.0868	198
152.0934	39
153.1023	106
154.0686	59
155.0277	47
156.0844	99
163.0866	62
164.0529	43
165.1025	72
166.0684	338
167.0526	194
181.0972	21
182.0634	63
184.079	219
185.0748	108
192.0479	70
199.0898	206
200.0922	22
209.0742	73
227.0848	253
228.0875	26

NAME: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 245.095436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)CCCC[C@H](S1)[C@@]([H])(N2)[C@@]([H])(NC(=O)2)C1
INCHI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIKEY: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
COLLISIONENERGY: 50
FORMULA: C10H16N2O3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00020; CAS 58-85-5; CHEBI 15956; KEGG C00120; KNAPSACK C00000756; NIKKAJI J94.599D; PUBCHEM 3420;
Comment: PrecursorMz=245.095436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 26
91.0544	180
93.0703	81
94.0652	85
97.0397	819
99.0267	96
100.0216	112
103.0543	113
105.0701	780
106.0667	116
108.0809	144
111.0265	330
112.0218	179
113.0424	95
115.0548	79
118.0653	78
120.0807	96
122.0965	82
123.0264	999
124.03	77
125.0295	166
132.0808	107
133.0888	106
134.0188	80
138.0008	182
139.0576	193
151.0867	80

NAME: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1
INCHI: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00023; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
255.0653	999
256.0685	141
257.0708	15

NAME: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1
INCHI: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00024; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
255.0656	999
256.0688	142
257.071	15

NAME: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1
INCHI: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00025; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 6
134.0964	38
147.044	11
153.0182	87
255.0652	999
256.0685	120
257.0707	14

NAME: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1
INCHI: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00026; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 21
103.0544	120
105.0337	54
111.0079	16
125.0235	14
129.0337	108
134.0966	26
139.0544	18
147.0443	99
152.0622	55
153.0185	884
154.0217	55
171.0292	24
181.0647	43
186.0675	12
187.0749	18
209.0596	54
213.0544	28
237.0543	19
255.0652	999
256.0684	138
257.0707	16

NAME: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1
INCHI: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIKEY: InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00027; CAS 480-40-0; KEGG C10028; KNAPSACK C00003794; NIKKAJI J1.544J; PUBCHEM 12214;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 53
91.0539	17
95.0489	19
97.0284	19
103.054	273
104.0571	21
105.0338	136
106.0647	15
111.0077	29
115.054	97
116.0589	14
117.0695	34
118.0648	60
119.0727	441
120.0762	39
125.0229	26
127.0539	20
128.0614	20
129.0333	341
130.0368	28
134.0961	398
135.0996	38
139.054	130
140.0576	17
141.0696	27
147.0437	70
151.0538	29
152.0618	330
153.018	999
154.0213	67
155.0598	28
163.0539	14
165.0695	31
167.0489	14
169.0645	22
171.0287	26
177.0695	24
178.077	34
179.0603	18
180.0804	111
181.0645	67
182.0957	21
191.0849	30
193.0881	125
194.0954	94
195.094	21
206.0963	17
207.1034	17
208.1116	125
209.0594	26
213.0542	15
237.0542	16
255.0649	164
256.0681	25

NAME: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00033; CAS 91-64-5; CHEBI 28794; KEGG C05851; KNAPSACK C00002460; NIKKAJI J3.218B; PUBCHEM 8144;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
103.0543	16
147.0443	999
148.0476	109
150.1126	19

NAME: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00034; CAS 91-64-5; CHEBI 28794; KEGG C05851; KNAPSACK C00002460; NIKKAJI J3.218B; PUBCHEM 8144;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
91.054	163
92.0574	13
103.0541	366
104.0574	32
119.049	11
147.044	999
148.0473	99

NAME: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00035; CAS 91-64-5; CHEBI 28794; KEGG C05851; KNAPSACK C00002460; NIKKAJI J3.218B; PUBCHEM 8144;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 12
77.0377	17
91.0542	999
92.0577	117
95.0492	36
102.0462	20
103.0543	647
104.0573	56
105.0448	142
119.049	17
129.0451	23
147.0443	367
148.0476	37

NAME: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00036; CAS 91-64-5; CHEBI 28794; KEGG C05851; KNAPSACK C00002460; NIKKAJI J3.218B; PUBCHEM 8144;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
77.0373	30
91.0541	999
92.0573	110
95.0489	40
101.0385	23
102.0461	35
103.0544	144
105.0448	211
129.0448	70
147.0442	36

NAME: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00037; CAS 91-64-5; CHEBI 28794; KEGG C05851; KNAPSACK C00002460; NIKKAJI J3.218B; PUBCHEM 8144;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 5
91.0539	999
92.057	76
95.0487	76
105.0447	183
129.045	82

NAME: delta-Decalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 171.137956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
INCHIKEY: InChIKey=GHBSPIPJMLAMEP-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C10H18O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00038; CAS 705-86-2; CHEMSPIDER 12282; PUBCHEM 12810;
Comment: PrecursorMz=171.137956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 17
83.0854	11
93.0697	15
95.0858	36
97.0649	59
101.0594	15
107.0859	37
109.1013	35
111.117	101
115.0754	32
125.1326	23
129.0911	17
135.117	503
136.1204	55
153.1276	999
154.1311	109
171.1382	274
172.0946	63

NAME: delta-Decalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 171.137956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
INCHIKEY: InChIKey=GHBSPIPJMLAMEP-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C10H18O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00039; CAS 705-86-2; CHEMSPIDER 12282; PUBCHEM 12810;
Comment: PrecursorMz=171.137956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 23
69.069	34
81.0694	47
83.0852	179
93.07	327
94.0739	24
95.0857	210
97.0648	453
98.0684	29
99.0809	29
101.06	47
107.0859	575
108.0897	59
109.1017	366
110.1052	41
111.1171	320
112.1204	23
115.0752	48
129.128	53
135.1173	999
136.1208	109
153.128	299
154.1317	35
172.0953	38

NAME: gamma-Decalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 171.137956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCC(C1)OC(=O)C1
INCHI: InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
INCHIKEY: InChIKey=IFYYFLINQYPWGJ-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C10H18O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00040; CAS 706-14-9; CHEMSPIDER 12285; PUBCHEM 12813;
Comment: PrecursorMz=171.137956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 18
83.085	11
93.0699	19
95.0856	38
97.0647	66
101.0598	18
107.0855	42
109.1011	38
111.1169	114
112.1203	10
115.0754	39
125.1328	20
129.0909	13
135.1168	597
136.1202	64
153.1275	999
154.1309	117
171.1379	196
172.0945	54

NAME: gamma-Decalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 171.137956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCC(C1)OC(=O)C1
INCHI: InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
INCHIKEY: InChIKey=IFYYFLINQYPWGJ-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C10H18O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00041; CAS 706-14-9; CHEMSPIDER 12285; PUBCHEM 12813;
Comment: PrecursorMz=171.137956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 29
69.0698	60
79.0536	22
81.069	31
83.0848	201
84.0888	18
87.0806	19
91.0542	20
93.07	379
94.0729	37
95.0855	234
96.0897	25
97.0646	462
98.0677	21
99.0804	23
101.0598	62
107.0855	579
108.0883	36
109.1011	379
110.1048	43
111.1166	287
112.1201	31
113.0963	24
115.0757	63
129.1275	56
135.1168	999
136.1201	97
153.1274	284
154.1307	34
172.0932	33

NAME: Demissidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.357396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C1)(C)CCC(C6C)N(C(C56)CC(C(C)54)C(C2)C(CC4)C(C)(C3)C(CC(O)C3)C2)1
INCHI: InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3
INCHIKEY: InChIKey=JALVTHFTYRPDMB-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C27H45NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00042; CAS 474-08-8; CHEMSPIDER 310164; PUBCHEM 101379;
Comment: PrecursorMz=400.357396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
400.3576	999
401.3607	234
402.364	32

NAME: Demissidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.357406
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C1)(C)CCC(C6C)N(C(C56)CC(C(C)54)C(C2)C(CC4)C(C)(C3)C(CC(O)C3)C2)2
INCHI: InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H4
INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C27H45NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00043; CAS 474-08-8; CHEMSPIDER 310164; PUBCHEM 101379;
Comment: PrecursorMz=400.357406, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
400.3578	999
401.3611	248
402.364	34

NAME: Demissidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.357416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C1)(C)CCC(C6C)N(C(C56)CC(C(C)54)C(C2)C(CC4)C(C)(C3)C(CC(O)C3)C2)3
INCHI: InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H5
INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C27H45NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00044; CAS 474-08-8; CHEMSPIDER 310164; PUBCHEM 101379;
Comment: PrecursorMz=400.357416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
400.357	999
401.3603	251
402.3635	35

NAME: Demissidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.357426
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C1)(C)CCC(C6C)N(C(C56)CC(C(C)54)C(C2)C(CC4)C(C)(C3)C(CC(O)C3)C2)4
INCHI: InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H6
INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C27H45NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00045; CAS 474-08-8; CHEMSPIDER 310164; PUBCHEM 101379;
Comment: PrecursorMz=400.357426, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 3
400.3569	999
401.3601	249
402.3635	35

NAME: Demissidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.357436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C1)(C)CCC(C6C)N(C(C56)CC(C(C)54)C(C2)C(CC4)C(C)(C3)C(CC(O)C3)C2)5
INCHI: InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H7
INCHIKEY: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C27H45NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00046; CAS 474-08-8; CHEMSPIDER 310164; PUBCHEM 101379;
Comment: PrecursorMz=400.357436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
98.0966	58
126.1279	13
161.1328	23
400.3578	999
401.361	258
402.364	34

NAME: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 167.143046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCC(=C(C)1)C(=O)CC1
INCHI: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C11H18O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00047; CAS 1128-08-1; CHEMSPIDER 56166; PUBCHEM 62378;
Comment: PrecursorMz=167.143046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
167.1433	999
168.1466	109

NAME: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 167.143046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCC(=C(C)1)C(=O)CC1
INCHI: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C11H18O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00048; CAS 1128-08-1; CHEMSPIDER 56166; PUBCHEM 62378;
Comment: PrecursorMz=167.143046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 16
81.0695	11
93.0699	53
95.0855	19
97.0648	90
107.0856	40
109.065	38
111.0805	180
112.0839	14
123.0806	40
125.0962	171
126.0995	13
127.0755	14
137.0961	28
139.1119	28
167.1432	999
168.1466	129

NAME: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 167.143046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCC(=C(C)1)C(=O)CC1
INCHI: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H18O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00049; CAS 1128-08-1; CHEMSPIDER 56166; PUBCHEM 62378;
Comment: PrecursorMz=167.143046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 24
79.0531	86
81.0695	252
91.0545	233
93.0699	575
94.0735	45
95.049	202
97.0649	968
98.0683	83
105.0449	212
107.0856	347
108.0899	38
109.0649	457
110.0726	446
111.0804	938
112.0837	62
119.0607	57
123.0805	260
125.0962	922
126.0997	88
127.0756	67
137.0959	95
139.112	144
167.143	999
168.1464	126

NAME: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 167.143046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCC(=C(C)1)C(=O)CC1
INCHI: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H18O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00050; CAS 1128-08-1; CHEMSPIDER 56166; PUBCHEM 62378;
Comment: PrecursorMz=167.143046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 14
79.053	207
81.0694	282
91.0542	577
93.0699	375
95.0492	785
96.0537	119
97.0648	510
105.0447	999
107.0854	115
109.0651	738
110.0727	674
111.0798	254
123.0804	176
125.0964	265

NAME: Dihydrojasmone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 167.143046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCC(=C(C)1)C(=O)CC1
INCHI: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
INCHIKEY: InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H18O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00051; CAS 1128-08-1; CHEMSPIDER 56166; PUBCHEM 62378;
Comment: PrecursorMz=167.143046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 5
81.0695	206
91.0544	562
95.0491	999
105.0447	792
109.0649	631

NAME: delta-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 199.169256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
INCHIKEY: InChIKey=QRPLZGZHJABGRS-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C12H22O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00052; CAS 713-95-1; CHEMSPIDER 12314; PUBCHEM 12844;
Comment: PrecursorMz=199.169256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 27
81.0695	11
83.085	33
85.101	13
95.0853	23
97.1011	94
99.0806	12
101.0597	15
107.0852	48
109.1008	30
111.0806	70
115.0751	49
121.1009	46
123.1168	42
125.096	113
129.0907	48
135.1165	24
137.1325	13
139.1117	71
143.1065	55
157.122	27
163.1479	999
164.1512	115
181.1582	953
182.1618	119
183.1647	11
199.1687	500
200.1722	69

NAME: delta-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 199.169256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
INCHIKEY: InChIKey=QRPLZGZHJABGRS-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C12H22O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00053; CAS 713-95-1; CHEMSPIDER 12314; PUBCHEM 12844;
Comment: PrecursorMz=199.169256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 32
81.0696	84
83.0848	296
84.0898	45
85.1015	58
93.0699	235
95.0856	366
96.0893	44
97.1012	914
98.1039	72
99.0802	36
101.0601	76
107.0854	589
108.0895	57
109.1011	168
111.0806	299
112.084	37
113.0969	37
115.0753	73
121.1013	721
122.1045	99
123.117	159
125.0962	461
126.1001	38
129.0914	56
135.1167	210
137.1327	74
139.1116	272
157.1587	41
163.1483	999
164.1516	158
181.1594	193
182.1622	34

NAME: gamma-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 199.169256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCCCC(C1)OC(=O)C1
INCHI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
INCHIKEY: InChIKey=WGPCZPLRVAWXPW-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C12H22O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00054; CAS 2305-05-7; CHEMSPIDER 15940; PUBCHEM 16821;
Comment: PrecursorMz=199.169256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 24
83.0851	35
85.1009	11
95.0853	21
97.101	78
101.0595	15
107.0852	48
109.101	27
111.0802	60
115.0751	51
121.1009	49
123.1165	45
125.0959	107
129.0907	46
135.1165	25
137.1325	14
139.1115	65
143.1062	48
157.122	24
163.1478	999
164.1512	115
181.1583	840
182.1616	104
199.1687	232
200.1722	26

NAME: gamma-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 199.169256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCCCC(C1)OC(=O)C1
INCHI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
INCHIKEY: InChIKey=WGPCZPLRVAWXPW-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C12H22O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00055; CAS 2305-05-7; CHEMSPIDER 15940; PUBCHEM 16821;
Comment: PrecursorMz=199.169256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 40
69.0706	26
79.0537	23
81.0692	65
83.0852	373
84.0887	42
85.1006	45
93.07	213
94.0736	21
95.0854	263
96.0889	25
97.101	912
98.1047	75
99.0801	46
101.0594	69
107.0856	652
108.0885	48
109.1012	173
111.0805	349
112.0837	26
113.0966	26
115.0756	95
121.1013	732
122.1045	75
123.1165	145
125.0962	457
126.0997	35
127.1122	25
129.0911	32
135.1166	181
136.1197	15
137.1327	68
139.1117	287
140.1154	32
141.1275	15
143.1071	21
157.1589	36
163.1481	999
164.1516	129
181.1588	181
182.1621	23

NAME: gamma-Dodecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 199.169256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCCCC(C1)OC(=O)C1
INCHI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
INCHIKEY: InChIKey=WGPCZPLRVAWXPW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H22O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00056; CAS 2305-05-7; CHEMSPIDER 15940; PUBCHEM 16821;
Comment: PrecursorMz=199.169256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 24
79.0537	138
81.0694	218
83.0849	804
91.0541	90
93.0699	538
95.0856	703
96.0896	77
97.1011	978
98.105	101
101.0597	72
105.0705	123
107.0858	999
108.0896	75
109.1011	221
111.0805	378
115.0755	80
119.0606	90
121.1015	826
122.1052	63
123.1167	78
125.0961	347
135.1173	75
139.1117	171
163.1482	118

NAME: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00057; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
271.0595	999
272.0627	151
273.0653	20

NAME: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00058; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
229.0496	12
271.0603	999
272.0637	139
273.0659	19

NAME: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00059; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
141.0698	13
169.0646	27
173.0597	19
197.0596	202
198.0627	25
201.0544	59
225.0542	128
226.0577	17
229.0491	77
230.0523	11
243.0646	11
253.0491	22
271.0598	999
272.0633	145
273.0654	20

NAME: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00060; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 32
115.0543	65
135.044	56
137.0235	31
141.0699	268
142.0733	30
145.0648	56
151.0542	16
152.062	11
155.0493	28
159.0803	11
168.0566	31
169.0647	420
170.0679	46
173.0595	139
174.0631	15
179.0495	16
183.0439	23
187.0386	14
196.052	13
197.0595	999
198.0629	125
201.0543	110
202.058	13
203.0701	10
225.0543	535
226.0578	69
229.0494	113
230.0534	14
243.0648	23
253.0497	29
271.0601	350
272.0631	55

NAME: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
INCHIKEY: InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00061; CAS 518-82-1; CHEBI 42223; KEGG C10343; KNAPSACK C00000555; NIKKAJI J6.587K; PUBCHEM 12529;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 18
115.0545	538
116.0584	54
127.0551	54
135.0443	71
141.0703	692
142.0737	81
145.065	81
151.055	75
152.062	62
155.0497	95
168.057	209
169.0649	999
170.0682	106
173.0598	89
196.0517	57
197.0598	753
198.0634	92
225.0546	272

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 10
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00067; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 15
123.0438	154
124.0473	11
139.0387	407
140.0421	22
147.0437	11
151.0388	16
165.0543	149
166.0577	13
169.0492	15
207.0645	16
249.0754	14
273.0754	30
291.0859	999
292.0892	154
293.0912	22

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 20
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00068; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 22
123.0442	390
124.0474	23
127.0391	11
139.0391	999
140.0425	64
147.0442	149
148.0477	12
151.0391	25
161.0598	33
163.039	36
165.0547	210
166.058	20
169.0496	32
179.0702	45
181.0494	27
189.0548	19
205.0859	12
207.0651	273
208.0684	31
249.0756	27
273.0756	22
291.086	60

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 30
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00069; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 24
119.049	41
123.0439	520
124.0474	34
127.039	13
137.0234	13
139.0388	999
140.0422	65
143.0491	33
147.044	267
148.0474	21
151.0387	23
153.0546	14
159.0439	11
161.0597	190
162.063	15
163.0389	29
165.0545	91
177.0545	28
179.0699	108
180.0736	11
181.0492	11
189.0544	53
207.0649	154
208.0687	18

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 40
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00070; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 26
111.0443	42
115.0544	26
119.0492	102
123.0442	798
124.0476	51
127.0392	16
131.0494	12
133.065	27
135.0441	13
137.0235	32
139.0391	999
140.0425	68
143.0493	68
147.0442	286
148.0478	25
151.039	14
153.0548	14
159.0442	12
161.0598	160
162.0635	14
163.0392	28
165.0546	44
177.0546	21
179.0702	32
189.0544	43
207.0651	17

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 50
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00071; CAS 490-46-0; CHEBI 90; KEGG C09727; KNAPSACK C00000956; NIKKAJI J21.603H; PUBCHEM 11915;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 24
91.0538	24
93.0327	17
95.0489	19
105.0339	24
107.0494	12
111.0442	79
115.0542	54
119.049	142
120.0526	12
121.0286	18
123.044	999
124.0475	64
127.0389	13
131.0491	22
133.0647	28
137.0234	34
139.0389	646
140.0423	40
143.0492	68
147.044	207
148.0475	20
161.0595	63
163.0385	24
189.0546	13

NAME: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 179.033886
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
INCHI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C9H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00077; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454;
Comment: PrecursorMz=179.033886, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
179.034	999
180.0373	93
181.039	10

NAME: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 179.033886
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
INCHI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C9H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00078; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454;
Comment: PrecursorMz=179.033886, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
123.0441	289
124.0473	20
133.0285	223
134.0317	18
135.0441	43
151.039	130
152.0424	11
179.0338	999
180.0371	95

NAME: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 179.033886
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
INCHI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00079; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454;
Comment: PrecursorMz=179.033886, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 11
95.0493	16
105.0337	125
117.0338	17
123.0442	999
124.0477	75
133.0287	445
134.0321	40
135.0442	27
151.039	49
179.0339	181
180.0372	17

NAME: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 179.033886
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
INCHI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C9H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00080; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454;
Comment: PrecursorMz=179.033886, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
77.0374	37
89.0371	17
95.0487	53
105.0338	367
106.0377	32
123.044	999
124.0474	75
133.0284	287
134.0325	34
179.0336	17

NAME: Aesculetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 179.033886
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
INCHI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00081; CAS 305-01-1; CHEBI 490095; KEGG C09263; KNAPSACK C00002471; NIKKAJI J5.493C; PUBCHEM 11454;
Comment: PrecursorMz=179.033886, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 5
77.0373	174
95.0491	208
105.0347	772
123.0446	999
133.0291	203

NAME: Fisetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00085; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
287.0547	999
288.058	131
289.0602	21

NAME: Fisetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00086; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
287.0556	999
288.0588	133
289.0613	20

NAME: Fisetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00087; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
121.0286	35
137.0235	141
149.0233	57
185.0594	45
203.0701	13
213.0542	108
214.0575	14
231.0647	50
241.049	77
242.0525	11
258.0519	20
259.0594	17
269.0441	41
287.0547	999
288.0582	142
289.0601	20

NAME: Fisetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00088; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 64
93.0342	15
95.0492	12
109.0284	24
111.0442	18
115.0545	13
117.0703	10
121.0286	229
122.0328	16
123.0442	56
128.0622	21
129.0698	47
133.0286	14
137.0236	999
138.0269	80
139.0543	37
141.07	22
145.065	17
147.0442	24
149.0235	198
150.0294	25
155.0605	14
157.0649	235
158.0683	27
160.0518	13
161.0599	26
163.0387	58
167.0489	32
168.0558	15
169.0641	12
171.044	26
175.0759	32
177.0183	15
179.0334	20
184.0517	23
185.0596	373
186.063	48
187.0395	13
189.0545	30
191.0341	27
195.0453	35
197.0594	24
199.0385	10
201.0546	17
203.0703	43
205.049	12
212.0465	36
213.0544	716
214.0577	85
216.0415	31
217.049	17
223.0385	59
229.0494	25
230.0567	17
231.0646	95
232.0684	12
241.0494	237
242.0531	38
251.0333	10
258.0519	58
259.0591	28
269.0443	109
270.0484	17
287.0548	423
288.0583	67

NAME: Fisetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
INCHIKEY: InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00089; CAS 528-48-3; CHEBI 42567; KEGG C10041; KNAPSACK C00004579; NIKKAJI J1.584I; PUBCHEM 12227;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 41
105.0338	26
109.0285	45
111.0444	23
115.0547	43
121.0287	246
123.0444	53
127.04	32
128.0624	157
129.0698	101
131.0491	29
137.0236	999
138.027	70
139.0543	234
140.0581	23
141.0697	26
145.0646	25
147.0443	32
149.0236	79
155.0604	69
157.0649	417
158.0683	52
160.052	25
163.0389	67
167.049	50
168.0565	40
171.044	22
184.052	86
185.0594	254
186.0634	39
187.039	39
195.0451	71
212.0462	45
213.0543	451
214.0577	63
216.0417	26
223.0387	46
229.0495	41
231.0646	19
241.0492	68
269.0442	51
287.0547	25

NAME: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1109.610216
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
INCHI: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N
COLLISIONENERGY: 10
FORMULA: C54H92O23
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00095; CAS 41753-43-9; CHEMSPIDER 8073937; PUBCHEM 432524;
Comment: PrecursorMz=1109.610216, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 84
325.1124	587
326.1158	80
327.117	16
343.1226	153
344.1265	26
407.3668	75
408.3697	24
425.3771	123
426.3807	42
443.3875	47
444.3905	16
451.1451	12
487.1653	735
488.1688	132
489.1711	33
505.1758	320
506.1793	54
507.1817	14
523.1863	21
587.4305	34
588.4334	16
605.4408	83
606.4439	28
613.1963	10
649.2183	785
650.2215	172
651.2234	53
667.2288	849
668.2323	197
669.2338	57
685.2394	268
686.2425	70
686.4681	25
686.9701	21
687.2441	20
687.4699	12
749.4826	71
750.4863	28
767.4937	569
767.996	66
768.4973	217
768.9992	15
769.4999	64
770.5024	13
785.5039	277
786.5077	110
787.5099	32
848.5206	52
849.0228	42
849.5235	21
850.0259	13
857.5249	20
858.0264	18
911.5349	22
912.5388	11
929.5462	295
930.0486	68
930.5492	145
931.052	19
931.552	45
932.5552	10
938.5521	129
939.0543	126
939.5563	61
940.0579	30
940.5581	14
947.5565	190
948.5596	81
949.5628	31
1073.589	13
1091.599	389
1092.602	184
1093.605	72
1094.609	17
1109.61	999
1110.113	43
1110.613	508
1111.115	12
1111.616	169
1112.619	46
1113.618	10
1209.875	43
1210.879	29
1211.881	12

NAME: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1109.610216
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
INCHI: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N
COLLISIONENERGY: 20
FORMULA: C54H92O23
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00096; CAS 41753-43-9; CHEMSPIDER 8073937; PUBCHEM 432524;
Comment: PrecursorMz=1109.610216, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 44
289.0911	15
325.1124	999
326.1156	115
327.1173	24
343.1227	87
344.1259	10
407.3665	148
408.3699	48
409.3773	11
425.3771	245
426.3808	76
427.3855	14
443.3878	63
444.391	20
451.1438	17
487.1652	797
488.1686	131
489.1702	31
505.1759	111
506.1786	20
569.4201	12
587.4306	56
588.4338	21
605.4409	92
606.4446	31
649.2183	285
650.2219	62
651.2244	21
667.2286	89
668.232	24
749.4831	69
750.4861	31
767.4936	188
768.4971	69
769.5002	25
785.5043	44
786.5074	18
911.5349	13
929.5457	54
930.5496	23
947.5564	13
1091.599	27
1092.602	13
1109.61	12

NAME: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1109.610216
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
INCHI: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N
COLLISIONENERGY: 30
FORMULA: C54H92O23
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00097; CAS 41753-43-9; CHEMSPIDER 8073937; PUBCHEM 432524;
Comment: PrecursorMz=1109.610216, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 27
289.0909	22
325.112	999
326.1152	111
327.1167	24
343.1223	23
407.366	165
408.3695	48
409.3752	10
425.3766	209
426.3799	60
427.3838	11
443.3872	42
444.3903	13
487.1646	215
488.1678	38
489.1692	10
505.1754	15
569.4185	12
587.4293	40
588.4331	15
605.4397	46
606.4432	18
649.2171	25
749.4818	28
750.4855	13
767.4922	22
768.4954	10

NAME: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1109.610216
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
INCHI: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N
COLLISIONENERGY: 40
FORMULA: C54H92O23
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00098; CAS 41753-43-9; CHEMSPIDER 8073937; PUBCHEM 432524;
Comment: PrecursorMz=1109.610216, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 21
289.0911	41
325.1125	999
326.1158	114
327.117	29
369.314	13
407.3664	262
408.3701	77
409.3755	15
425.3772	300
426.3804	89
427.3846	15
443.3878	51
444.3913	17
487.1652	55
488.1686	11
569.42	21
587.431	41
588.4345	14
605.4411	49
606.4447	16
749.4831	21

NAME: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1109.610216
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
INCHI: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
INCHIKEY: InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N
COLLISIONENERGY: 50
FORMULA: C54H92O23
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00099; CAS 41753-43-9; CHEMSPIDER 8073937; PUBCHEM 432524;
Comment: PrecursorMz=1109.610216, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 30
271.2424	13
285.2579	14
289.0919	76
290.0947	11
307.1024	11
325.1129	999
326.1162	122
327.1177	35
351.3042	24
352.3072	10
369.3151	37
407.3673	566
408.3705	156
409.3764	28
425.3778	577
426.3813	178
427.385	35
443.3884	105
444.3921	32
487.1659	12
515.3883	10
533.3998	16
551.4099	23
569.4202	36
570.4237	14
587.4309	57
588.4337	25
605.442	52
606.4447	17
749.4847	19

NAME: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00100; CAS 11021-13-9; CHEMSPIDER 382455; PUBCHEM 432450;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 129
259.0812	14
295.1019	284
296.1054	34
313.1127	165
314.1152	18
325.1127	230
326.1165	33
343.1228	11
407.3667	124
408.37	39
409.3796	14
421.1336	17
425.3778	264
426.3813	85
427.1446	78
427.3844	18
428.1488	13
439.1444	16
443.3885	82
444.3907	28
445.1548	59
446.1572	13
457.155	906
458.1586	161
459.159	36
475.1656	396
476.169	64
477.1718	22
487.1654	164
488.1686	41
505.1765	24
575.4312	26
576.4343	12
583.1862	21
587.4307	63
588.4335	27
589.1977	95
590.2018	23
601.1955	11
605.442	107
605.943	13
606.4451	31
607.207	173
607.4474	11
608.211	37
609.2138	16
619.2082	999
620.2118	215
621.2146	68
622.2154	13
625.2187	117
626.2212	23
637.2188	976
638.222	213
639.2242	63
640.2266	12
649.218	37
650.2242	11
655.2293	15
671.4647	13
686.4685	63
686.971	40
687.4717	18
687.974	10
719.4747	31
720.4751	18
737.484	123
738.4879	58
739.4908	14
749.4829	79
750.4881	38
751.4926	12
752.4894	53
752.9904	36
753.4941	19
753.9945	13
755.4941	424
756.4971	161
757.4997	53
758.4996	13
767.4943	503
767.996	89
768.4979	214
768.9988	23
769.4993	60
833.5159	96
834.0178	94
834.5194	45
835.0216	22
842.5214	21
843.0239	22
843.5247	10
881.5256	50
882.5278	29
883.5326	10
899.5361	354
900.5401	160
901.5431	55
902.5463	15
914.5422	86
915.0443	84
915.5467	49
916.0484	23
917.5468	176
918.55	66
919.5523	27
923.5476	100
924.05	84
924.5499	40
925.0508	20
929.547	45
930.5485	23
947.5569	14
1043.578	19
1047.822	12
1061.589	307
1062.594	138
1063.596	58
1064.598	23
1079.6	589
1080.604	261
1081.606	100
1082.608	38
1091.601	51
1092.603	32
1093.608	12
1209.877	57
1210.881	41
1211.881	15

NAME: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00101; CAS 11021-13-9; CHEMSPIDER 382455; PUBCHEM 432450;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 74
259.081	41
277.0915	17
289.0921	10
295.1023	529
296.1055	62
297.107	14
313.1129	116
314.1161	17
325.1127	516
326.1165	67
327.1176	15
343.122	13
369.3153	16
407.367	307
408.3706	91
409.3776	26
421.1341	38
425.3777	492
426.3812	142
427.1444	70
427.3853	26
428.1486	11
439.144	22
443.3884	121
444.3915	37
445.1553	16
457.1553	999
458.1591	174
459.1606	45
475.1659	154
476.1692	32
487.1657	229
488.1691	47
489.1719	12
557.4206	21
569.42	22
575.4307	36
576.434	14
583.1873	12
587.4308	99
588.4343	46
589.1973	33
605.4417	121
606.4455	45
607.2086	31
619.2083	382
620.2117	86
621.2145	28
637.2182	108
638.2227	26
649.2183	28
719.4731	39
720.4775	15
737.4833	70
738.4864	31
749.4834	97
750.4868	42
751.4906	13
755.4942	70
756.4985	33
767.4937	145
768.4979	59
769.5002	21
881.5264	28
882.5295	14
899.5361	62
900.541	31
901.5419	10
929.5479	23
930.5519	10
1061.589	18
1062.59	12
1209.874	16
1210.881	10

NAME: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00102; CAS 11021-13-9; CHEMSPIDER 382455; PUBCHEM 432450;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 60
259.0809	100
260.0851	14
277.0918	44
289.0917	35
295.1021	935
296.1051	104
297.1072	27
313.1131	82
325.1127	999
326.1165	124
327.1176	30
343.1219	12
351.3041	14
369.3153	28
407.3672	538
408.3707	163
409.3775	31
421.1337	43
425.378	803
426.3811	228
427.1444	46
427.3858	48
428.3891	10
439.1441	20
443.3883	139
444.3918	41
451.1446	10
457.1552	563
458.1586	88
459.1606	22
475.166	50
487.1658	145
488.1689	24
539.4103	19
551.4109	15
557.4203	29
558.4236	12
569.421	40
570.4236	18
575.4315	34
576.4357	16
587.4313	123
588.4351	45
589.1979	15
589.4388	13
605.4415	121
606.4457	46
607.4481	15
619.2086	67
620.2112	23
637.2178	12
719.4724	25
720.4761	11
737.4828	22
749.4841	79
750.4875	33
751.4917	11
767.4942	31
768.4988	14
881.5262	12

NAME: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00103; CAS 11021-13-9; CHEMSPIDER 382455; PUBCHEM 432450;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 59
217.1935	13
223.0595	13
241.069	18
259.0804	172
260.0838	20
265.0908	14
271.2405	16
277.091	64
278.0937	10
285.2558	17
289.0907	61
295.1014	999
296.1048	122
297.1061	24
313.1118	33
325.1118	988
326.1154	135
327.1168	30
343.2985	10
351.3037	32
369.3134	52
370.3167	12
407.366	808
408.3694	244
409.3749	47
410.3808	12
421.1323	23
425.3767	958
426.3798	304
427.1433	24
427.3832	63
443.3869	188
444.3903	52
445.3925	10
449.378	12
457.154	155
458.1569	27
487.1649	37
515.3876	10
521.3987	15
533.3964	20
539.4086	24
551.4087	29
557.4193	34
569.4186	60
570.4219	23
575.4287	28
576.4347	12
587.4294	129
588.4326	42
589.4372	14
605.4396	132
606.4446	50
607.4494	13
719.4715	16
737.48	11
749.4809	52
750.4847	20
767.491	14

NAME: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=NODILNFGTFIURN-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00104; CAS 11021-13-9; CHEMSPIDER 382455; PUBCHEM 432450;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 56
217.195	20
223.0601	17
241.0706	33
259.0812	164
260.0845	28
265.0908	13
271.2416	23
277.0918	58
283.2426	14
285.258	31
289.0919	51
295.1025	555
296.1057	68
297.2574	20
311.2731	13
315.2684	17
325.1131	587
326.1169	88
327.117	16
343.2988	14
351.3049	52
352.3081	19
365.3196	14
369.3155	68
370.3185	21
407.3676	999
408.3708	307
409.3763	68
410.3817	12
425.3782	992
426.3818	314
427.3861	55
439.3245	13
443.3883	175
444.3927	56
445.3957	12
457.1561	13
503.3893	12
515.3894	19
521.3994	20
533.4004	28
534.4037	18
539.4107	33
540.4139	12
551.4112	50
552.4144	18
557.4214	18
569.4216	69
570.4244	20
575.4325	18
587.4314	78
588.4352	31
605.4423	79
606.4449	33
749.4854	31
767.4955	14

NAME: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00105; CAS 11021-14-0; CHEMSPIDER 90374; PUBCHEM 100018;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 107
295.102	182
296.1055	21
313.1125	88
325.1126	483
326.116	55
327.1174	13
343.123	32
407.3668	179
408.3705	53
409.3765	15
425.3776	258
426.3811	75
427.1429	10
427.3851	14
443.3883	82
444.3917	25
445.1555	32
457.1552	646
458.1582	113
459.1601	30
475.1659	164
476.1681	29
487.1657	318
488.1693	60
489.1703	15
505.1764	100
506.1796	21
557.4198	18
569.4199	11
575.4301	42
576.4358	15
587.4307	69
588.4339	29
605.4418	149
605.9436	14
606.4451	55
607.2072	12
607.4484	14
619.2084	359
620.2115	83
621.214	25
623.4521	14
625.2187	20
637.2184	337
638.2221	83
639.2247	23
649.2187	12
655.2297	12
686.469	49
686.97	40
687.4717	17
719.4715	19
737.4834	82
738.4865	37
739.4888	10
749.4833	129
750.4869	57
751.4903	20
752.4892	34
752.9916	19
755.4941	124
756.4975	43
757.4998	16
767.4939	999
767.9967	96
768.497	362
768.9996	25
769.4998	106
770.5033	19
785.505	19
833.515	80
834.0181	66
834.5197	34
835.0207	17
848.5201	10
881.5263	36
882.5291	19
899.5367	515
900.5402	195
901.5429	76
902.5467	15
911.5327	14
914.5412	19
915.0445	14
915.5469	13
917.5473	34
918.5499	20
923.5492	47
924.0493	42
924.5531	24
925.0527	11
929.5475	118
930.5496	49
931.554	19
947.5579	119
948.5606	54
949.5642	19
1061.591	107
1062.592	52
1063.596	27
1079.601	426
1080.604	189
1081.606	84
1082.61	18
1091.598	17
1209.874	19
1210.88	15

NAME: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00106; CAS 11021-14-0; CHEMSPIDER 90374; PUBCHEM 100018;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 58
259.0803	12
289.0917	16
295.1017	318
296.1054	33
313.1125	54
325.1125	999
326.1157	122
327.1173	25
343.1228	34
369.3151	20
407.3666	391
408.3702	116
409.3766	31
425.3774	544
426.3808	160
427.3855	32
443.3877	141
444.3914	37
457.1545	436
458.1578	73
459.1598	20
475.165	53
476.1688	10
487.1651	270
488.1685	51
489.1709	17
505.1759	32
539.4099	11
557.4195	27
569.4197	23
575.4303	45
576.4336	16
587.4304	117
588.4333	41
589.4357	11
605.4407	135
606.4447	51
607.4483	12
619.2068	80
620.2102	22
637.2179	31
649.2179	12
719.4715	17
731.4726	11
737.4828	31
738.4847	10
749.4827	123
750.4861	51
751.489	18
755.4934	14
767.4933	216
768.4969	82
769.4997	27
881.5251	16
899.5353	51
900.5383	21
929.5457	19
1209.875	13

NAME: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00107; CAS 11021-14-0; CHEMSPIDER 90374; PUBCHEM 100018;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 37
259.0801	22
277.0913	15
289.0912	22
295.1019	278
296.1056	31
313.1128	19
325.1127	999
326.1158	110
327.1175	26
343.1229	12
351.3036	13
369.3148	19
407.3668	472
408.3703	136
409.3765	30
425.3775	531
426.3808	147
427.3844	29
443.388	91
444.3909	27
457.1552	97
458.1586	17
487.1654	71
488.1693	17
539.4094	16
557.421	22
569.4205	27
575.4301	28
587.4304	74
588.4349	31
605.4415	86
606.4444	25
737.4836	10
749.4832	63
750.4867	25
767.4934	29
768.4981	14

NAME: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00108; CAS 11021-14-0; CHEMSPIDER 90374; PUBCHEM 100018;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 40
259.0803	35
271.2405	10
277.0912	21
285.2571	12
289.0913	54
295.1017	278
296.1047	36
325.1124	999
326.1156	129
327.1174	30
351.304	26
369.3153	36
370.3176	11
407.3666	769
408.3699	233
409.3753	50
425.3773	758
426.3805	232
427.3844	44
443.3876	138
444.3909	39
457.1544	26
487.1649	19
521.3986	12
533.3978	14
539.4081	23
551.4092	26
552.4126	11
557.4192	27
569.42	39
570.4228	15
575.43	29
576.4328	10
587.4295	79
588.4337	33
605.441	74
606.4448	29
749.4824	49
750.4861	22
767.4937	15

NAME: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 1079.599646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
INCHI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
INCHIKEY: InChIKey=JDCPEKQWFDWQLI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C53H90O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00109; CAS 11021-14-0; CHEMSPIDER 90374; PUBCHEM 100018;
Comment: PrecursorMz=1079.599646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 50
163.0597	12
217.1948	15
241.0716	11
257.2267	10
259.0816	57
271.2418	24
277.0919	21
283.2419	13
285.258	22
289.0925	58
295.1026	160
296.1062	20
297.2581	17
299.2739	15
315.2683	14
325.1136	561
326.117	78
327.1182	22
343.3003	15
351.3053	59
352.3088	16
365.3202	17
369.3161	66
370.3188	20
407.3681	999
408.3716	302
409.3763	52
425.3789	923
426.382	272
427.3854	50
443.3894	163
444.3929	53
503.3889	12
515.3903	14
521.4005	20
533.4007	24
539.4114	31
551.4112	32
552.4154	12
557.4214	23
569.4217	44
570.4251	18
575.4325	18
587.4327	78
588.4357	27
605.4424	50
606.447	21
749.4854	35
750.4885	14
767.497	18

NAME: Harman; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(n3)c(n1)c(cc3)c(c2)c(ccc2)1
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00110; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
183.0921	999
184.0951	100

NAME: Harman; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(n3)c(n1)c(cc3)c(c2)c(ccc2)1
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00111; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 2
183.0919	999
184.0949	97

NAME: Harman; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(n3)c(n1)c(cc3)c(c2)c(ccc2)1
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00112; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
115.0545	139
142.0653	73
156.0807	11
168.0681	59
182.0837	44
183.0918	999
184.0948	108

NAME: Harman; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(n3)c(n1)c(cc3)c(c2)c(ccc2)1
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00113; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
115.0547	999
116.0573	61
128.0622	15
129.0699	22
140.0497	45
141.0573	60
142.0653	111
143.0688	12
154.0654	32
155.0725	22
156.0806	19
167.0607	29
168.0683	222
169.0716	21
181.0759	49
182.0838	150
183.0916	408
184.0947	50

NAME: Harman; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(n3)c(n1)c(cc3)c(c2)c(ccc2)1
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00114; CAS 486-84-0; CHEBI 5623; KEGG C09209; KNAPSACK C00001736; NIKKAJI J1.550D; PUBCHEM 11400;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 17
89.0379	23
114.0466	36
115.0547	999
116.0567	51
117.0573	14
128.0623	39
140.0498	125
141.0573	147
142.0637	27
154.0654	121
155.0626	29
167.0604	32
168.0683	136
169.0714	15
181.076	92
182.0832	76
183.0909	53

NAME: Harmine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 213.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(n1)c(c3)c(c2)c(c(C)nc2)1
INCHI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C13H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00120; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768;
Comment: PrecursorMz=213.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
213.1024	999
214.1055	100

NAME: Harmine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 213.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(n1)c(c3)c(c2)c(c(C)nc2)1
INCHI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C13H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00121; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768;
Comment: PrecursorMz=213.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
198.0789	128
199.082	12
213.1026	999
214.1056	122

NAME: Harmine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 213.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(n1)c(c3)c(c2)c(c(C)nc2)1
INCHI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00122; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768;
Comment: PrecursorMz=213.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 6
170.0842	581
171.0872	52
198.079	999
199.0821	96
213.1024	485
214.1056	51

NAME: Harmine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 213.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(n1)c(c3)c(c2)c(c(C)nc2)1
INCHI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C13H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00123; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768;
Comment: PrecursorMz=213.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
144.0808	19
155.0606	15
169.0761	164
170.0841	999
171.087	88
198.0787	187
199.0818	21
213.1021	18

NAME: Harmine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 213.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(n1)c(c3)c(c2)c(c(C)nc2)1
INCHI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
INCHIKEY: InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00124; CAS 442-51-3; CHEBI 28121; KEGG C06538; KNAPSACK C00001737; NIKKAJI J11.378F; PUBCHEM 8768;
Comment: PrecursorMz=213.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 12
118.0653	15
128.0497	12
142.0652	22
143.0728	19
144.0809	111
145.0841	10
155.0606	99
168.0682	13
169.0762	999
170.0836	940
171.0869	85
198.0785	30

NAME: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N
COLLISIONENERGY: 10
FORMULA: C16H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00130; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847;
Comment: PrecursorMz=303.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
153.0182	13
177.0546	23
303.0868	999
304.09	150
305.0921	21

NAME: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N
COLLISIONENERGY: 20
FORMULA: C16H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00131; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847;
Comment: PrecursorMz=303.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 15
137.0597	16
151.0752	15
153.0182	533
154.0216	33
171.0287	25
177.0545	849
178.0579	73
179.0338	99
201.0544	14
219.0652	12
261.0756	10
285.0757	33
303.0864	999
304.0898	138
305.092	21

NAME: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N
COLLISIONENERGY: 30
FORMULA: C16H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00132; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847;
Comment: PrecursorMz=303.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
117.0336	24
137.0599	28
145.0286	77
149.0599	56
151.0392	10
153.0185	999
154.0219	59
163.039	56
171.0288	15
177.0548	609
178.0581	56
179.0339	60
201.0547	13
219.0652	10
303.0865	39

NAME: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N
COLLISIONENERGY: 40
FORMULA: C16H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00133; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847;
Comment: PrecursorMz=303.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 14
117.0336	77
123.0441	13
134.0363	25
135.0438	16
137.0597	25
145.0284	67
149.0598	123
150.063	11
153.0184	999
154.0216	55
163.039	40
177.0545	131
178.0579	12
179.0338	25

NAME: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIKEY: InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N
COLLISIONENERGY: 50
FORMULA: C16H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00134; CAS 520-33-2; CHEBI 28230; KEGG C01709; KNAPSACK C00000968; NIKKAJI J9.235E; PUBCHEM 4847;
Comment: PrecursorMz=303.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 21
89.038	39
97.0285	16
106.0412	14
111.0079	12
117.0336	137
118.0373	10
122.0363	13
123.044	20
134.0363	95
135.043	19
136.0515	17
137.0596	25
145.0284	28
149.0597	134
150.0629	10
153.0184	999
154.0217	65
163.0388	22
177.0545	30
179.0337	24
287.0547	12

NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 239.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cccc2
INCHI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00140; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441;
Comment: PrecursorMz=239.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
239.0703	999
240.0735	125
241.076	13

NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 239.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cccc2
INCHI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00141; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441;
Comment: PrecursorMz=239.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
239.0704	999
240.0736	134
241.0761	13

NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 239.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cccc2
INCHI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00142; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441;
Comment: PrecursorMz=239.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
103.0544	13
129.0338	63
137.0237	135
155.0342	19
211.0752	10
239.0703	999
240.0736	138
241.0762	14

NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 239.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cccc2
INCHI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00143; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441;
Comment: PrecursorMz=239.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 30
81.0326	11
93.0335	14
95.0127	16
103.0544	185
104.0578	12
105.0339	56
109.0287	61
111.0444	32
115.0546	19
121.0398	91
127.0392	20
129.0338	657
130.0371	59
137.0236	999
138.0269	61
141.0703	59
147.0442	23
152.0623	31
153.0699	66
154.0762	16
155.0341	83
165.07	119
166.0744	16
176.062	12
183.0799	24
211.0751	43
221.0592	13
239.0702	841
240.0734	117
241.0764	14

NAME: 7-Hydroxyflavone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 239.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cccc2
INCHI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
INCHIKEY: InChIKey=MQGPSCMMNJKMHQ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00144; CAS 6665-86-7; KEGG C11264; KNAPSACK C00020218; NIKKAJI J46.306J; PUBCHEM 13441;
Comment: PrecursorMz=239.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 37
81.0323	35
93.0337	13
95.0132	24
101.0388	16
103.0544	249
104.0574	15
105.0348	86
109.0286	77
111.0444	26
115.0546	84
119.0132	13
121.0399	65
127.0395	35
128.0622	23
129.0338	999
130.0372	91
137.0237	689
138.0269	49
139.0547	35
141.0701	84
147.044	13
150.0465	18
151.0544	37
152.0622	63
153.0698	52
154.0771	20
155.0343	36
164.0622	55
165.07	210
166.0738	30
169.0645	13
176.0621	18
179.0502	11
181.0648	22
211.0757	13
239.0703	88
240.0737	15

NAME: Hyperoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 10
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00150; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
303.0502	999
304.0534	140
305.0555	23
465.1033	356
466.1064	77
467.1086	16

NAME: Hyperoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 20
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00151; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
91.0386	12
145.0497	17
303.0499	999
304.0533	146
305.0554	21

NAME: Hyperoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00152; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
91.0389	15
303.0499	999
304.0532	139
305.0553	20

NAME: Hyperoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 40
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00153; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
91.0389	12
303.0499	999
304.0532	132
305.0552	19

NAME: Hyperoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 50
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00154; CAS 482-36-0; CHEMSPIDER 4444962; PUBCHEM 5378597;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 12
91.0391	10
97.0283	11
137.0234	17
153.0183	31
165.0181	22
229.0493	32
247.0597	13
257.0444	31
285.0394	20
303.05	999
304.0533	135
305.0553	21

NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 10
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00160; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
145.0497	21
303.0503	999
304.0537	147
305.0553	23
465.1034	299
466.1066	64
467.1086	15

NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 20
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00161; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
127.039	20
145.0496	45
303.0501	999
304.0536	155
305.0555	24

NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00162; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
127.0391	25
145.0497	23
303.0501	999
304.0534	134
305.0554	19

NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 40
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00163; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
127.0389	18
303.0496	999
304.053	133
305.0551	20

NAME: Isoquercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 50
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00164; CAS 21637-25-2; CHEBI 28299; KEGG C05623; KNAPSACK C00005373; NIKKAJI J11.252F; PUBCHEM 7940;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
85.0277	14
97.0285	13
109.0286	10
127.0394	14
137.0238	22
153.0188	35
165.0187	25
229.0499	40
247.0606	14
257.0449	34
285.0401	25
303.0509	999
304.0543	143
305.0561	22

NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 10
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00170; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
287.0549	280
288.0582	39
449.1079	32
595.1659	999
596.1692	269
597.1715	68
598.1745	10

NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 20
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00171; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
129.0549	30
147.0654	26
287.055	999
288.0583	144
289.0605	20
449.1082	77
450.1115	15
595.166	148
596.1696	39

NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 30
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00172; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
129.0549	14
287.0548	999
288.0582	141
289.0601	19
449.1078	11

NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 40
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00173; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 3
287.055	999
288.0583	143
289.0603	19

NAME: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 50
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00174; CAS 17353-03-6; CHEMSPIDER 4588328; PUBCHEM 5483905;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 3
287.0548	999
288.0581	143
289.0601	19

NAME: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 161.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c2)cc(C=1)c(c2)OC(=O)C1
INCHI: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C10H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00180; CAS 92-48-8; CHEMSPIDER 6825; PUBCHEM 7092;
Comment: PrecursorMz=161.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
117.0698	12
161.0597	999
162.063	96

NAME: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 161.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c2)cc(C=1)c(c2)OC(=O)C1
INCHI: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00181; CAS 92-48-8; CHEMSPIDER 6825; PUBCHEM 7092;
Comment: PrecursorMz=161.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 10
91.0541	22
105.07	362
106.0734	32
115.0542	173
116.0592	19
117.07	241
118.0733	25
133.065	44
161.0599	999
162.0632	121

NAME: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 161.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c2)cc(C=1)c(c2)OC(=O)C1
INCHI: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00182; CAS 92-48-8; CHEMSPIDER 6825; PUBCHEM 7092;
Comment: PrecursorMz=161.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 14
79.0529	18
91.0542	64
95.049	15
103.0541	116
104.058	12
105.0699	999
106.0733	98
115.0543	335
116.0596	47
117.0697	99
118.0411	12
133.0649	23
161.0596	176
162.0629	17

NAME: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 161.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c2)cc(C=1)c(c2)OC(=O)C1
INCHI: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00183; CAS 92-48-8; CHEMSPIDER 6825; PUBCHEM 7092;
Comment: PrecursorMz=161.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 17
77.0371	47
79.0533	94
89.0384	22
91.0541	113
92.0579	17
95.0491	85
102.0463	27
103.0543	520
104.0589	57
105.07	999
106.0734	105
115.0543	510
116.0591	65
117.0691	16
118.0416	68
131.0495	19
161.06	26

NAME: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 161.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cc(c2)cc(C=1)c(c2)OC(=O)C1
INCHI: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
INCHIKEY: InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00184; CAS 92-48-8; CHEMSPIDER 6825; PUBCHEM 7092;
Comment: PrecursorMz=161.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
77.0372	115
79.0528	87
89.0378	130
91.0539	149
95.0491	339
102.0463	88
103.0543	531
104.0591	83
105.0449	999
106.048	68
115.0544	617
116.0589	85
118.0415	103
131.0495	52

NAME: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 319.044846
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00185; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293;
Comment: PrecursorMz=319.044846, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
319.045	999
320.0483	150
321.0502	27

NAME: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 319.044846
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00186; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293;
Comment: PrecursorMz=319.044846, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
319.0445	999
320.0478	135
321.0498	24

NAME: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 319.044846
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00187; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293;
Comment: PrecursorMz=319.044846, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 23
111.0081	23
137.0235	19
153.0184	178
154.0219	12
165.0184	87
166.0245	14
179.0338	26
183.0287	22
189.0548	11
195.0287	18
217.0496	44
245.0444	104
246.0483	13
255.0285	10
263.055	25
273.0394	131
274.0431	20
290.0421	38
291.0482	13
301.0345	40
319.0452	999
320.0483	146
321.0504	27

NAME: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 319.044846
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00188; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293;
Comment: PrecursorMz=319.044846, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 56
109.0286	35
111.0082	62
121.0288	17
125.0234	15
126.0312	18
133.0289	15
137.0236	119
138.0282	10
139.0393	34
147.0444	17
149.0236	16
153.0185	999
154.022	76
161.0602	30
165.0185	176
166.0249	40
171.044	26
175.0394	17
177.0552	24
179.034	100
183.0289	48
189.0547	113
191.0339	13
193.0132	19
194.0204	13
195.0289	53
199.0388	38
203.0339	66
204.0399	12
205.0486	10
207.0288	27
208.036	18
216.0411	10
217.0496	404
218.0529	49
219.029	39
221.0444	32
227.0342	28
229.0496	25
231.0291	23
232.0362	27
233.044	14
235.0598	36
244.0369	34
245.0445	381
246.0479	48
255.0289	42
263.0551	18
272.0321	17
273.0395	246
274.0432	38
290.0425	57
291.0475	11
301.0342	37
319.045	253
320.0487	36

NAME: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 319.044846
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H10O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00189; CAS 529-44-2; CHEBI 18152; KEGG C10107; KNAPSACK C00001071; NIKKAJI J1.585G; PUBCHEM 12293;
Comment: PrecursorMz=319.044846, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 57
105.0708	22
109.0288	53
111.0079	36
115.0548	36
121.0291	43
123.0447	19
125.0237	25
133.0654	30
137.0236	138
139.0394	34
143.0495	22
147.0447	56
149.0233	23
152.0111	22
153.0187	999
154.022	72
161.06	66
163.0393	31
165.0183	68
166.0255	24
171.0445	99
175.039	36
177.0547	25
179.0339	87
183.0291	15
187.0389	15
189.0547	121
190.0577	15
191.0339	16
193.0132	19
195.0294	31
199.0388	50
200.0453	17
203.034	104
204.0393	20
205.0491	15
207.0289	15
208.0363	19
209.0446	14
216.0416	34
217.0494	362
218.0527	47
219.0286	88
221.0446	19
227.034	40
229.0489	14
231.029	16
232.0359	17
233.0439	16
235.0597	20
244.0366	33
245.0444	197
246.0479	27
255.0288	26
273.0393	57
301.0347	14
319.0454	13

NAME: Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 10
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00195; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 9
85.028	11
129.0546	70
147.0652	62
303.0493	13
319.0445	999
320.0478	146
321.0497	25
465.1024	131
466.1058	28

NAME: Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 20
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00196; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
85.028	32
129.0547	134
147.0652	45
303.05	14
319.0449	999
320.0483	143
321.0503	22

NAME: Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00197; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
85.0279	24
129.0549	64
147.0655	12
303.0497	12
319.0449	999
320.0482	143
321.05	24

NAME: Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 40
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00198; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 6
85.0279	42
129.0549	37
273.0392	10
319.0451	999
320.0484	141
321.0503	22

NAME: Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 50
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00199; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; NIKKAJI J986E; PUBCHEM 12294;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 20
85.0275	54
111.0078	15
129.0548	53
137.0233	14
153.0183	100
165.0184	54
179.0337	17
183.0289	12
195.0289	12
217.0494	26
245.0441	61
263.0547	17
273.039	85
274.0422	13
290.042	23
301.0343	26
303.0495	14
319.0448	999
320.0482	136
321.0501	23

NAME: Naringenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N
COLLISIONENERGY: 10
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00205; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
153.0181	14
273.0757	999
274.079	130
275.0811	17

NAME: Naringenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N
COLLISIONENERGY: 20
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00206; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
123.0439	13
147.044	348
148.0474	28
153.0183	630
154.0216	36
171.0286	13
273.0756	999
274.0788	129
275.081	18

NAME: Naringenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N
COLLISIONENERGY: 30
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00207; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
119.0492	66
123.0441	29
147.0442	376
148.0475	33
153.0184	999
154.0218	63
255.0654	12
273.076	51

NAME: Naringenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N
COLLISIONENERGY: 40
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00208; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 9
91.0542	25
107.0493	13
119.0492	174
120.0527	14
123.0441	22
147.0442	169
148.0475	15
153.0184	999
154.0217	65

NAME: Naringenin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N
COLLISIONENERGY: 50
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00209; CAS 480-41-1; CHEBI 17846; KEGG C00509; KNAPSACK C00000982; NIKKAJI J325.849A; PUBCHEM 3792;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 11
91.054	89
95.049	19
97.0284	24
107.0494	23
111.0079	13
119.0494	297
120.053	19
123.0443	20
147.0443	87
153.0185	999
154.0219	67

NAME: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 535.326546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CO[C@H]([C@@H](O)1)[C@@H]([C@H](O[C@@H](C6)C[C@]([H])([C@](C6)2C)CC[C@]([C@@]43O)([H])[C@@](CC[C@]3(C)[C@@](C(C5)=CC(O5)=O)(CC4)[H])([H])2)O[C@@H](C)1)O
INCHI: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N
COLLISIONENERGY: 10
FORMULA: C30H46O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00215; CAS 466-07-9; CHEBI 7522; KEGG C08876; KNAPSACK C00003632; NIKKAJI J12.074J; PUBCHEM 11069;
Comment: PrecursorMz=535.326546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 19
85.0281	12
117.0544	14
129.0546	43
161.0808	24
339.232	262
340.2353	55
357.2425	170
358.246	36
375.2533	678
376.2565	154
377.2591	21
467.2793	23
485.2898	19
499.3054	30
517.3161	103
518.3191	30
535.3268	999
536.3301	299
537.3329	62

NAME: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 535.326546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CO[C@H]([C@@H](O)1)[C@@H]([C@H](O[C@@H](C6)C[C@]([H])([C@](C6)2C)CC[C@]([C@@]43O)([H])[C@@](CC[C@]3(C)[C@@](C(C5)=CC(O5)=O)(CC4)[H])([H])2)O[C@@H](C)1)O
INCHI: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N
COLLISIONENERGY: 20
FORMULA: C30H46O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00216; CAS 466-07-9; CHEBI 7522; KEGG C08876; KNAPSACK C00003632; NIKKAJI J12.074J; PUBCHEM 11069;
Comment: PrecursorMz=535.326546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 33
85.0283	126
87.044	14
99.0442	61
111.0443	23
117.055	61
129.0549	147
135.1172	34
143.0706	71
161.0811	121
205.1225	13
231.1378	55
257.1538	12
293.2263	24
311.2372	28
321.2215	36
339.2323	999
340.2355	219
341.2387	26
357.2428	489
358.2463	103
359.249	14
375.2536	888
376.2568	201
377.2593	27
449.2692	12
467.2798	25
485.2902	26
499.3059	63
500.3095	19
517.3165	101
518.3198	28
535.327	50
536.3301	16

NAME: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 535.326546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CO[C@H]([C@@H](O)1)[C@@H]([C@H](O[C@@H](C6)C[C@]([H])([C@](C6)2C)CC[C@]([C@@]43O)([H])[C@@](CC[C@]3(C)[C@@](C(C5)=CC(O5)=O)(CC4)[H])([H])2)O[C@@H](C)1)O
INCHI: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N
COLLISIONENERGY: 30
FORMULA: C30H46O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00217; CAS 466-07-9; CHEBI 7522; KEGG C08876; KNAPSACK C00003632; NIKKAJI J12.074J; PUBCHEM 11069;
Comment: PrecursorMz=535.326546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 60
85.028	145
87.0438	19
99.0443	101
107.0856	14
111.0444	47
117.055	40
121.1016	33
125.0601	11
129.0549	121
133.1014	16
135.1171	79
143.0705	132
145.1013	15
147.1172	19
149.1326	14
151.1121	20
153.0547	16
159.1171	20
161.0812	139
185.1326	20
187.1483	29
189.164	11
201.1641	16
203.1067	10
205.1224	38
207.1382	14
213.1639	11
215.1793	14
217.1226	12
229.1224	16
231.1382	97
232.1416	14
243.1379	19
245.1539	15
255.2109	10
257.1538	44
279.211	27
283.1696	14
293.2267	78
294.2302	16
295.2416	13
303.211	10
311.2374	47
312.2406	11
321.2217	100
322.2252	23
337.2165	14
339.2324	999
340.2358	214
341.2386	28
357.243	558
358.2463	120
359.249	16
375.2535	194
376.2568	44
449.2689	10
467.2793	12
485.2899	13
499.3058	15
517.3162	31

NAME: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 535.326546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CO[C@H]([C@@H](O)1)[C@@H]([C@H](O[C@@H](C6)C[C@]([H])([C@](C6)2C)CC[C@]([C@@]43O)([H])[C@@](CC[C@]3(C)[C@@](C(C5)=CC(O5)=O)(CC4)[H])([H])2)O[C@@H](C)1)O
INCHI: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N
COLLISIONENERGY: 40
FORMULA: C30H46O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00218; CAS 466-07-9; CHEBI 7522; KEGG C08876; KNAPSACK C00003632; NIKKAJI J12.074J; PUBCHEM 11069;
Comment: PrecursorMz=535.326546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 125
83.0482	24
85.0278	565
86.0311	16
87.0433	60
93.0699	13
95.0854	24
99.0441	253
100.0478	19
101.0598	41
105.0698	23
107.0858	73
109.1011	40
111.0442	165
112.0476	11
113.0598	31
115.0757	31
117.0549	44
119.0857	42
121.1015	139
122.1048	13
123.1174	15
125.0599	36
129.0548	174
130.0581	11
131.0858	52
133.1015	96
134.1051	11
135.117	223
136.1203	23
137.0779	11
139.0753	17
143.0705	212
144.0739	15
145.1013	92
146.1049	11
147.1169	128
148.1205	14
149.1325	68
151.1119	74
153.0549	66
155.0708	17
157.1016	42
159.1171	121
160.1201	15
161.081	150
161.1326	181
162.1358	23
163.1118	52
165.0911	19
169.1013	17
171.1168	46
173.1326	47
175.0753	19
175.1481	49
177.0911	54
179.1066	23
183.1168	35
185.1323	115
186.1362	16
187.148	109
188.1511	16
189.0907	33
189.1636	34
191.1066	36
193.1223	13
195.1166	13
197.1324	43
199.1479	63
200.1518	11
201.1637	60
203.1065	36
205.1223	104
206.1254	13
207.1381	38
209.1324	13
211.1483	53
213.1635	49
215.1071	17
215.1794	50
217.1221	54
219.1378	20
223.1477	18
225.1636	22
227.1791	26
229.1223	73
230.1256	11
231.1378	193
232.141	30
233.1527	13
237.1636	21
239.1433	22
243.1381	78
244.1412	13
245.1532	55
251.1795	19
253.1948	22
255.2104	28
257.1536	128
258.157	24
259.1686	18
265.1947	13
269.1537	12
271.1693	32
277.1954	21
279.2108	83
280.2142	20
283.1693	50
293.2266	212
294.2298	46
295.2411	23
297.1856	20
303.2108	32
311.237	75
312.2406	17
321.2215	242
322.2251	53
337.2167	20
339.2322	999
340.2355	235
341.2387	28
357.2428	598
358.2461	130
359.2487	20
375.2532	29
517.3162	34

NAME: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 535.326546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CO[C@H]([C@@H](O)1)[C@@H]([C@H](O[C@@H](C6)C[C@]([H])([C@](C6)2C)CC[C@]([C@@]43O)([H])[C@@](CC[C@]3(C)[C@@](C(C5)=CC(O5)=O)(CC4)[H])([H])2)O[C@@H](C)1)O
INCHI: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
INCHIKEY: InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N
COLLISIONENERGY: 50
FORMULA: C30H46O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00219; CAS 466-07-9; CHEBI 7522; KEGG C08876; KNAPSACK C00003632; NIKKAJI J12.074J; PUBCHEM 11069;
Comment: PrecursorMz=535.326546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 134
83.0485	66
85.0275	999
86.0308	57
87.0433	212
93.0698	73
95.0853	71
99.0441	716
100.0479	47
101.0599	132
103.0393	27
105.07	114
107.0858	245
109.1014	169
111.0443	426
112.0477	29
113.0599	80
115.0758	64
117.0704	70
119.0857	187
121.1015	378
122.1048	33
123.1173	48
125.0599	136
129.0549	194
131.0857	214
132.0896	27
133.1014	425
134.105	48
135.117	564
136.1207	62
137.0599	42
139.0756	44
143.0707	320
144.0748	27
145.1013	441
146.105	52
147.1171	413
148.1203	47
149.0599	57
149.1326	175
150.136	27
151.1119	180
153.0549	136
155.0856	56
157.1012	196
159.117	519
160.1207	65
161.0811	145
161.1326	530
162.136	65
163.112	147
165.0913	50
169.1014	90
171.1168	187
172.121	29
173.1324	196
174.1362	29
175.0752	69
175.1482	112
177.0909	177
179.1065	46
181.1014	32
183.1168	143
184.1205	26
185.1324	377
186.1359	67
187.1479	250
188.1513	39
189.0908	123
189.1637	68
191.1067	90
195.1164	49
197.1323	165
198.1364	31
199.1479	171
200.1518	35
201.1633	142
202.1674	26
203.1067	81
205.1222	177
206.1253	25
207.1378	45
209.1326	61
211.1477	171
212.1516	27
213.1634	138
214.1689	35
215.1066	51
215.179	115
216.1836	26
217.1221	117
219.1373	38
221.132	31
223.1481	81
225.1638	81
227.1789	78
229.1219	145
230.1258	31
231.1378	307
232.1413	43
233.1526	24
237.1634	87
239.1433	80
241.1587	25
243.1378	139
244.1417	26
245.1533	89
251.1791	60
253.1946	50
255.2107	50
257.1533	168
258.1569	31
259.1684	25
265.1592	36
269.1539	30
271.1688	59
277.1948	38
279.2105	155
280.2147	46
283.1688	93
293.2262	319
294.2294	71
295.24	26
297.1845	36
303.2108	57
311.2367	66
321.2211	287
322.2239	67
339.2316	664
340.2348	156
341.2387	24
357.2425	335
358.2459	78
517.3161	19

NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 10
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00220; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
271.0601	123
272.0634	18
579.171	999
580.1743	261
581.1765	62

NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 20
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00221; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
271.0598	999
272.0631	140
273.0651	17
433.1125	20
579.1705	242
580.1736	64
581.1761	15

NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 30
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00222; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
271.06	999
272.0632	137
273.0654	16

NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 40
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00223; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 3
271.06	999
272.0633	133
273.0655	15

NAME: Rhoifolin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 50
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00224; CAS 17306-46-6; CHEBI 31227; KEGG C12627; KNAPSACK C00004157; NIKKAJI J13.923H; PUBCHEM 583017;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 3
271.0604	999
272.0637	130
273.0659	16

NAME: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 247.132866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
INCHI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N
COLLISIONENERGY: 10
FORMULA: C15H18O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00230; CAS 481-06-1; CHEBI 16363; KEGG C02206; KNAPSACK C00003364; NIKKAJI J6.172G; PUBCHEM 5274;
Comment: PrecursorMz=247.132866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 8
135.0805	23
173.0963	999
174.0997	105
201.1275	64
229.1223	33
247.1331	802
248.1363	122
249.1388	13

NAME: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 247.132866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
INCHI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N
COLLISIONENERGY: 20
FORMULA: C15H18O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00231; CAS 481-06-1; CHEBI 16363; KEGG C02206; KNAPSACK C00003364; NIKKAJI J6.172G; PUBCHEM 5274;
Comment: PrecursorMz=247.132866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 14
135.0804	123
136.0838	11
145.1011	50
149.096	39
158.0726	16
159.08	11
161.0959	28
173.0961	999
174.1	105
191.1066	11
201.1271	107
202.1306	14
229.122	16
247.1327	44

NAME: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 247.132866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
INCHI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N
COLLISIONENERGY: 30
FORMULA: C15H18O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00232; CAS 481-06-1; CHEBI 16363; KEGG C02206; KNAPSACK C00003364; NIKKAJI J6.172G; PUBCHEM 5274;
Comment: PrecursorMz=247.132866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 26
117.0701	14
121.1013	12
131.0857	23
135.0807	452
136.0842	39
143.0856	11
145.1014	236
146.1048	26
149.0963	115
150.0997	12
155.0858	98
156.0893	10
158.0728	249
159.0795	80
160.0867	18
161.0962	95
162.0997	11
171.0804	11
172.088	40
173.0961	999
174.1008	125
175.1061	11
186.104	54
187.1098	11
201.1273	88
202.1309	12

NAME: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 247.132866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
INCHI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N
COLLISIONENERGY: 40
FORMULA: C15H18O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00233; CAS 481-06-1; CHEBI 16363; KEGG C02206; KNAPSACK C00003364; NIKKAJI J6.172G; PUBCHEM 5274;
Comment: PrecursorMz=247.132866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 40
91.0543	39
105.0701	77
107.0859	31
115.0545	40
116.0617	19
117.0701	56
119.0857	20
121.1015	33
128.0621	21
129.07	63
130.0777	72
131.0853	67
133.1012	21
135.0807	999
136.0841	83
141.0696	15
143.0858	47
144.057	13
145.1013	232
146.0727	78
147.079	15
149.0963	123
150.0998	11
153.07	34
154.0775	16
155.0857	168
156.09	20
157.065	58
158.0728	932
159.0791	186
160.0865	44
161.096	95
162.0998	10
171.0804	80
172.0879	64
173.0961	480
174.1008	74
186.1038	65
187.1092	14
201.1273	21

NAME: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 247.132866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
INCHI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
INCHIKEY: InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N
COLLISIONENERGY: 50
FORMULA: C15H18O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00234; CAS 481-06-1; CHEBI 16363; KEGG C02206; KNAPSACK C00003364; NIKKAJI J6.172G; PUBCHEM 5274;
Comment: PrecursorMz=247.132866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 47
91.0542	88
92.0592	13
103.0539	18
105.0701	157
106.0746	17
107.0858	49
109.0654	12
115.0546	206
116.0617	60
117.0701	76
119.0859	30
120.0575	12
121.0651	32
127.0544	11
128.0625	104
129.0703	264
130.0777	179
131.0496	68
133.0651	24
134.0729	21
135.081	815
136.0844	76
140.0625	37
141.0702	66
142.0768	13
143.0858	74
144.0575	58
145.0652	133
146.0728	115
147.0784	17
149.0966	36
152.0623	15
153.0703	68
154.0771	29
155.0858	98
156.0908	14
157.0653	264
158.073	999
159.0792	179
160.0856	28
161.0964	31
171.0807	144
172.0872	43
173.0963	143
174.1008	20
185.0966	17
186.1036	24

NAME: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 336.180546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
INCHIKEY: InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N
COLLISIONENERGY: 10
FORMULA: C18H25NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00235; CAS 130-01-8; CHEBI 9107; KEGG C06176; KNAPSACK C00002116; NIKKAJI J2.941F; PUBCHEM 8427;
Comment: PrecursorMz=336.180546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
334.1647	14
336.1807	999
337.1839	155
338.1863	20

NAME: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 336.180546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
INCHIKEY: InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N
COLLISIONENERGY: 20
FORMULA: C18H25NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00236; CAS 130-01-8; CHEBI 9107; KEGG C06176; KNAPSACK C00002116; NIKKAJI J2.941F; PUBCHEM 8427;
Comment: PrecursorMz=336.180546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
336.1808	999
337.1839	153
338.1862	20

NAME: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 336.180546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
INCHIKEY: InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N
COLLISIONENERGY: 30
FORMULA: C18H25NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00237; CAS 130-01-8; CHEBI 9107; KEGG C06176; KNAPSACK C00002116; NIKKAJI J2.941F; PUBCHEM 8427;
Comment: PrecursorMz=336.180546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 9
120.081	63
122.0965	13
138.0915	84
153.0911	17
308.1855	81
309.1889	13
336.1807	999
337.1839	155
338.1862	20

NAME: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 336.180546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
INCHIKEY: InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N
COLLISIONENERGY: 40
FORMULA: C18H25NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00238; CAS 130-01-8; CHEBI 9107; KEGG C06176; KNAPSACK C00002116; NIKKAJI J2.941F; PUBCHEM 8427;
Comment: PrecursorMz=336.180546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 38
91.0544	26
93.0697	42
94.0652	188
95.0696	13
96.0806	58
103.0543	29
105.0697	16
106.0656	11
107.0857	60
108.081	83
109.0651	28
110.0967	49
118.0652	49
120.0811	771
121.0857	70
122.0965	111
123.1006	11
125.0963	124
135.0808	50
136.0764	20
137.0964	13
138.0916	976
139.0951	67
140.107	34
153.0912	202
154.0934	17
156.1023	38
220.1331	57
238.1438	14
248.1644	14
290.1752	26
292.1901	15
308.1857	475
309.1889	81
310.1912	11
336.1808	999
337.1838	178
338.1866	26

NAME: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 336.180546
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
INCHIKEY: InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N
COLLISIONENERGY: 50
FORMULA: C18H25NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00239; CAS 130-01-8; CHEBI 9107; KEGG C06176; KNAPSACK C00002116; NIKKAJI J2.941F; PUBCHEM 8427;
Comment: PrecursorMz=336.180546, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 54
79.0539	15
80.0489	20
81.069	21
82.0643	19
91.0544	93
92.05	27
93.0702	95
94.0654	367
95.0705	41
96.081	194
101.0603	12
103.0547	76
105.046	55
105.0706	54
106.0657	37
107.086	135
108.0812	220
109.0652	51
109.1017	33
110.097	134
111.0813	14
112.0761	29
117.0702	14
118.0657	133
119.0729	51
120.0813	999
121.086	101
122.0969	172
123.1005	16
125.0966	169
126.0989	18
134.0969	22
135.081	62
136.0763	40
137.0968	17
138.0918	977
139.0953	78
140.1074	44
146.0968	14
148.1124	16
150.0914	12
153.0914	159
154.087	35
156.1023	119
157.1043	11
160.1126	17
220.1332	80
221.1367	12
236.1283	20
248.1642	17
308.1861	152
309.1892	27
336.181	112
337.184	22

NAME: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 334.164896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
INCHIKEY: InChIKey=FCEVNJIUIMLVML-QPSVUOIXSA-N
COLLISIONENERGY: 10
FORMULA: C18H23NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00240; CAS 480-81-9; KEGG C10391; KNAPSACK C00002117; NIKKAJI J15.536E; PUBCHEM 12577;
Comment: PrecursorMz=334.164896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
334.1654	999
335.1685	169
336.1712	22

NAME: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 334.164896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
INCHIKEY: InChIKey=FCEVNJIUIMLVML-QPSVUOIXSA-N
COLLISIONENERGY: 20
FORMULA: C18H23NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00241; CAS 480-81-9; KEGG C10391; KNAPSACK C00002117; NIKKAJI J15.536E; PUBCHEM 12577;
Comment: PrecursorMz=334.164896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
334.1653	999
335.1683	152
336.1707	18

NAME: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 334.164896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
INCHIKEY: InChIKey=FCEVNJIUIMLVML-QPSVUOIXSA-N
COLLISIONENERGY: 30
FORMULA: C18H23NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00242; CAS 480-81-9; KEGG C10391; KNAPSACK C00002117; NIKKAJI J15.536E; PUBCHEM 12577;
Comment: PrecursorMz=334.164896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 9
120.081	74
122.0964	18
138.0915	94
151.0754	21
306.17	102
307.1733	16
334.1652	999
335.1683	159
336.1706	20

NAME: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 334.164896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
INCHIKEY: InChIKey=FCEVNJIUIMLVML-QPSVUOIXSA-N
COLLISIONENERGY: 40
FORMULA: C18H23NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00243; CAS 480-81-9; KEGG C10391; KNAPSACK C00002117; NIKKAJI J15.536E; PUBCHEM 12577;
Comment: PrecursorMz=334.164896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 48
82.0648	12
91.0541	35
93.0697	50
94.0651	206
95.0855	20
96.0807	64
103.0543	36
105.0699	57
106.0654	19
107.0736	38
108.0809	116
109.0649	111
110.0966	57
112.0757	12
118.0653	65
119.0727	16
120.081	752
121.0857	65
122.0966	143
123.0807	144
124.0836	10
131.0856	10
133.065	45
134.0966	16
135.0805	15
136.076	28
138.0916	999
139.0952	67
140.1068	19
148.1122	17
151.0755	208
152.0789	16
156.102	39
158.0968	10
161.06	12
172.1121	12
179.0703	18
197.0809	10
246.1485	30
274.1438	19
288.1593	27
290.1747	13
306.1699	496
307.1732	76
308.1756	10
334.165	792
335.1682	134
336.1705	18

NAME: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 334.164896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
INCHI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
INCHIKEY: InChIKey=FCEVNJIUIMLVML-QPSVUOIXSA-N
COLLISIONENERGY: 50
FORMULA: C18H23NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00244; CAS 480-81-9; KEGG C10391; KNAPSACK C00002117; NIKKAJI J15.536E; PUBCHEM 12577;
Comment: PrecursorMz=334.164896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 65
79.0532	17
80.0489	34
81.0691	21
82.0643	33
91.0543	131
92.0503	32
93.0701	124
94.0654	504
95.0859	64
96.0811	208
97.0845	15
103.0548	124
104.0523	12
105.0705	173
106.066	95
107.0736	99
108.0812	295
109.0653	313
110.0969	143
112.0763	40
115.0549	14
117.0702	27
118.0656	166
119.073	60
120.0813	999
121.0859	93
122.0968	178
123.081	177
124.082	12
128.0626	12
129.0703	25
131.0859	21
132.0813	24
133.0653	83
134.0968	34
135.081	22
136.0763	42
138.0918	930
139.0954	74
140.1072	36
141.0704	12
142.0776	14
143.0856	16
144.0814	16
145.1013	12
146.0968	28
147.081	12
148.1123	30
150.0919	15
151.0758	128
152.0793	13
156.1021	107
157.1034	13
158.0966	25
160.1127	16
161.06	14
164.1073	13
172.1121	27
176.1069	12
246.1488	27
274.144	15
306.1702	116
307.1733	23
334.1653	65
335.1687	15

NAME: Solanine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 868.505296
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H](O1)(O[C@H](C9)CC[C@@](C)(C9=8)[C@]([C@](CC8)([H])4)(CC[C@]([C@]57[H])([C@]([H])4C[C@]([H])(N(C6)[C@]([H])([C@H]7C)CC[C@@H]6C)5)C)[H])[C@H](O[C@@H]([C@@H]3O)O[C@H]([C@@H]([C@@H](O)3)O)C)[C@@H](O[C@@H]([C@@H]2O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H](O)[C@H]1CO
INCHI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
INCHIKEY: InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-N
COLLISIONENERGY: 10
FORMULA: C45H73NO15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00245; CAS 20562-02-1; CHEBI 9188; KEGG C10820; KNAPSACK C00002262; NIKKAJI J16.241H; PUBCHEM 13003;
Comment: PrecursorMz=868.505296, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
868.5062	999
869.5093	442
870.5121	125
871.5145	22

NAME: Solanine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 868.505296
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H](O1)(O[C@H](C9)CC[C@@](C)(C9=8)[C@]([C@](CC8)([H])4)(CC[C@]([C@]57[H])([C@]([H])4C[C@]([H])(N(C6)[C@]([H])([C@H]7C)CC[C@@H]6C)5)C)[H])[C@H](O[C@@H]([C@@H]3O)O[C@H]([C@@H]([C@@H](O)3)O)C)[C@@H](O[C@@H]([C@@H]2O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H](O)[C@H]1CO
INCHI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
INCHIKEY: InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-N
COLLISIONENERGY: 20
FORMULA: C45H73NO15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00246; CAS 20562-02-1; CHEBI 9188; KEGG C10820; KNAPSACK C00002262; NIKKAJI J16.241H; PUBCHEM 13003;
Comment: PrecursorMz=868.505296, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
868.5068	999
869.5099	455
870.5127	122
871.5154	22

NAME: Solanine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 868.505296
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H](O1)(O[C@H](C9)CC[C@@](C)(C9=8)[C@]([C@](CC8)([H])4)(CC[C@]([C@]57[H])([C@]([H])4C[C@]([H])(N(C6)[C@]([H])([C@H]7C)CC[C@@H]6C)5)C)[H])[C@H](O[C@@H]([C@@H]3O)O[C@H]([C@@H]([C@@H](O)3)O)C)[C@@H](O[C@@H]([C@@H]2O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H](O)[C@H]1CO
INCHI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
INCHIKEY: InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-N
COLLISIONENERGY: 30
FORMULA: C45H73NO15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00247; CAS 20562-02-1; CHEBI 9188; KEGG C10820; KNAPSACK C00002262; NIKKAJI J16.241H; PUBCHEM 13003;
Comment: PrecursorMz=868.505296, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
868.5057	999
869.5089	452
870.5117	127
871.5144	22

NAME: Solanine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 868.505296
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H](O1)(O[C@H](C9)CC[C@@](C)(C9=8)[C@]([C@](CC8)([H])4)(CC[C@]([C@]57[H])([C@]([H])4C[C@]([H])(N(C6)[C@]([H])([C@H]7C)CC[C@@H]6C)5)C)[H])[C@H](O[C@@H]([C@@H]3O)O[C@H]([C@@H]([C@@H](O)3)O)C)[C@@H](O[C@@H]([C@@H]2O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H](O)[C@H]1CO
INCHI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
INCHIKEY: InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-N
COLLISIONENERGY: 40
FORMULA: C45H73NO15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00248; CAS 20562-02-1; CHEBI 9188; KEGG C10820; KNAPSACK C00002262; NIKKAJI J16.241H; PUBCHEM 13003;
Comment: PrecursorMz=868.505296, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
868.5058	999
869.509	464
870.5115	122
871.5144	22

NAME: Solanine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 868.505296
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H](O1)(O[C@H](C9)CC[C@@](C)(C9=8)[C@]([C@](CC8)([H])4)(CC[C@]([C@]57[H])([C@]([H])4C[C@]([H])(N(C6)[C@]([H])([C@H]7C)CC[C@@H]6C)5)C)[H])[C@H](O[C@@H]([C@@H]3O)O[C@H]([C@@H]([C@@H](O)3)O)C)[C@@H](O[C@@H]([C@@H]2O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H](O)[C@H]1CO
INCHI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
INCHIKEY: InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-N
COLLISIONENERGY: 50
FORMULA: C45H73NO15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00249; CAS 20562-02-1; CHEBI 9188; KEGG C10820; KNAPSACK C00002262; NIKKAJI J16.241H; PUBCHEM 13003;
Comment: PrecursorMz=868.505296, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 4
868.5069	999
869.51	474
870.5128	123
871.5153	20

NAME: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 585.290556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
INCHI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
INCHIKEY: InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N
COLLISIONENERGY: 10
FORMULA: C29H44O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00250; CAS 630-60-4; CHEBI 472805; KEGG C01443; KNAPSACK C00003633; NIKKAJI J6.892F; PUBCHEM 4621;
Comment: PrecursorMz=585.290556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 25
337.1802	32
355.1908	52
356.1943	11
367.191	13
369.2063	16
373.2014	56
374.2047	13
385.2015	64
386.205	14
403.212	146
404.2155	30
421.2226	67
422.2259	15
439.2333	226
440.2365	51
495.2384	12
513.2489	26
531.2595	26
549.2702	44
550.2735	13
567.2804	64
568.2836	18
585.2913	999
586.2946	295
587.297	63

NAME: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 585.290556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
INCHI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
INCHIKEY: InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N
COLLISIONENERGY: 20
FORMULA: C29H44O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00251; CAS 630-60-4; CHEBI 472805; KEGG C01443; KNAPSACK C00003633; NIKKAJI J6.892F; PUBCHEM 4621;
Comment: PrecursorMz=585.290556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 54
111.0438	23
129.0542	166
130.0576	11
147.0646	62
157.1008	61
319.1681	60
320.1714	13
321.1829	15
331.1682	13
333.1831	11
337.1786	432
338.1821	87
339.1926	38
349.1785	81
350.1818	19
351.1938	42
355.1892	470
356.1926	96
357.2025	35
367.189	283
368.1923	59
369.204	85
370.2076	18
373.1996	731
374.203	142
375.2057	20
385.1996	773
386.2029	160
387.2082	30
403.2101	999
404.2135	202
405.2163	35
421.2205	302
422.2239	69
423.227	12
439.2311	775
440.2345	161
441.2367	30
465.2257	15
477.2253	15
483.2358	12
495.2357	37
496.2396	11
513.2462	54
514.2494	17
531.2567	49
532.2597	13
549.2671	49
550.2702	14
567.2776	38
568.281	11
585.2881	162
586.2916	45
587.294	12

NAME: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 585.290556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
INCHI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
INCHIKEY: InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N
COLLISIONENERGY: 30
FORMULA: C29H44O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00252; CAS 630-60-4; CHEBI 472805; KEGG C01443; KNAPSACK C00003633; NIKKAJI J6.892F; PUBCHEM 4621;
Comment: PrecursorMz=585.290556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 69
85.0276	25
111.0442	33
129.0547	300
130.0582	19
131.0857	13
141.0702	25
143.0856	15
145.1012	17
147.0653	92
153.0545	13
155.0854	15
157.1013	327
158.1047	40
159.1166	17
169.1009	17
177.091	11
181.086	30
187.1116	23
189.0907	11
207.1014	33
221.0805	33
259.1477	14
273.1633	20
291.1737	30
293.1893	12
301.1582	21
303.1738	14
305.1533	15
307.1692	11
309.1843	12
319.1691	283
320.1725	57
321.1844	100
322.1876	22
323.164	37
331.1688	77
332.1726	19
333.1844	27
337.1797	797
338.183	165
339.1944	145
340.1982	30
341.1744	40
349.1796	377
350.1831	88
351.1943	60
352.1987	15
355.1903	916
356.1937	195
357.2021	42
359.1852	24
367.1903	826
368.1936	182
369.2023	47
370.2078	10
373.2008	787
374.2041	165
375.2069	25
385.2009	999
386.2042	222
387.2078	32
403.2114	623
404.2146	135
405.2173	22
421.2219	124
422.2257	29
439.2325	113
440.2358	25
513.2485	12

NAME: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 585.290556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
INCHI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
INCHIKEY: InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N
COLLISIONENERGY: 40
FORMULA: C29H44O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00253; CAS 630-60-4; CHEBI 472805; KEGG C01443; KNAPSACK C00003633; NIKKAJI J6.892F; PUBCHEM 4621;
Comment: PrecursorMz=585.290556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 117
85.0279	50
111.0445	38
117.0701	24
119.0858	13
125.0599	14
129.0549	271
130.0582	17
131.0857	49
133.1015	19
135.0806	11
141.07	91
143.0857	82
145.1013	65
147.0655	58
149.0962	13
153.0548	36
155.0856	49
157.1014	695
158.1046	75
159.1168	74
161.0963	30
163.0755	18
165.0911	14
167.0857	21
169.1012	59
171.0803	24
173.0961	19
175.1119	17
177.0911	37
179.1067	16
181.0862	57
183.1167	24
185.1325	17
187.1117	63
189.091	33
191.1063	19
193.1011	18
195.1168	25
197.1322	13
199.1116	12
203.1064	15
205.1223	13
207.1015	79
208.1051	10
209.1322	21
211.1118	11
213.1275	11
215.1063	14
219.1169	14
221.0807	77
223.0962	20
225.1268	11
227.1063	14
233.1322	21
235.148	17
237.1274	17
239.1426	11
245.1323	12
247.148	15
249.1637	11
255.1377	15
259.1479	44
261.1636	15
271.1468	11
273.1635	51
274.1673	12
275.179	28
277.1588	20
279.138	12
281.1536	41
285.1632	18
289.1585	17
291.1744	68
292.178	17
293.1897	34
295.1694	29
301.1585	49
302.162	11
303.1743	42
305.1538	40
307.1693	25
309.1853	28
313.1587	16
319.1694	409
320.1728	92
321.1847	201
322.1882	44
323.1644	88
324.1676	21
325.1791	13
331.1694	136
332.1727	30
333.1841	19
337.18	678
338.1833	148
339.1949	140
340.199	31
341.1748	64
342.1781	14
349.1801	486
350.1835	112
351.1933	34
355.1907	999
356.1941	204
357.1995	37
359.1856	17
367.1906	647
368.1939	132
369.1988	24
373.201	152
374.2045	30
385.2012	416
386.2045	93
387.2075	15
403.2117	151
404.2155	38
421.2225	30

NAME: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 585.290556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
INCHI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
INCHIKEY: InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N
COLLISIONENERGY: 50
FORMULA: C29H44O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00254; CAS 630-60-4; CHEBI 472805; KEGG C01443; KNAPSACK C00003633; NIKKAJI J6.892F; PUBCHEM 4621;
Comment: PrecursorMz=585.290556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 153
83.0483	16
85.0278	70
105.0699	24
107.0857	19
109.0654	12
111.0442	52
117.07	61
119.0857	39
121.065	21
123.0807	12
125.0599	30
129.0552	213
130.0589	13
131.0857	112
132.0893	11
133.1014	58
135.0806	26
137.0604	12
139.0758	11
141.0701	191
142.074	27
143.0857	244
144.0892	29
145.1015	153
146.1049	17
147.0806	54
149.0961	35
151.0754	12
153.0547	63
155.0856	102
156.0893	12
157.1014	999
158.1047	126
159.1169	153
160.1205	20
161.0961	80
163.0754	59
165.0909	27
167.0855	52
169.1011	138
170.1047	23
171.0805	52
173.0958	49
175.1116	35
177.0909	68
179.0706	34
179.1065	28
181.101	81
182.1053	15
183.1165	63
185.1323	35
187.1116	116
188.1153	18
189.0908	63
191.1065	25
193.0864	43
195.1165	67
196.1214	16
197.1317	31
199.1115	37
203.1063	22
205.1008	23
207.1015	113
208.1046	15
209.1322	54
211.1115	26
213.1271	22
215.1062	23
217.1011	17
219.1163	38
220.1212	11
221.0804	95
222.0843	14
223.0962	32
225.1268	24
227.1065	37
229.1218	11
231.1161	29
233.1319	50
234.137	14
235.1478	47
237.1269	36
239.1427	25
241.1221	16
245.1317	28
247.1472	36
249.1131	14
249.1632	29
251.1428	13
253.1221	23
255.1379	24
257.1318	18
259.1477	77
260.152	21
261.1628	30
263.1787	19
265.1223	15
267.1378	15
269.1531	12
271.1462	17
273.1636	92
274.167	22
275.1785	42
277.1584	40
279.1378	26
281.1534	96
282.1568	20
283.1469	14
285.1633	30
287.1435	11
289.1583	24
291.174	72
292.1767	17
293.1537	37
295.1689	49
296.1721	12
301.1583	65
302.1616	11
303.1737	53
304.1774	13
305.1535	51
306.1574	13
307.1687	37
309.1844	43
313.1584	22
319.169	329
320.1724	73
321.1844	213
322.188	49
323.1637	115
324.1671	24
325.1781	14
331.1689	124
332.1725	30
333.1816	13
337.1796	385
338.1828	83
339.1945	83
340.1989	18
341.1746	50
349.1797	366
350.183	81
351.191	18
355.1901	498
356.1938	111
357.1983	19
367.1902	270
368.1934	62
369.1971	11
373.201	14
385.2009	127
386.2042	28
403.2111	31

NAME: delta-Tridecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 213.184906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3
INCHIKEY: InChIKey=RZZLMGATMUAJPX-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C13H24O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00255; CAS 7370-92-5; CHEMSPIDER 99622; PUBCHEM 110977;
Comment: PrecursorMz=213.184906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 30
83.0851	17
85.1008	12
95.0854	35
97.1011	61
99.0807	11
101.0595	18
107.0859	30
109.1012	25
111.117	75
115.0756	69
121.1015	92
123.1168	30
125.0963	100
129.0912	58
135.1169	76
137.1325	26
139.112	133
140.1151	12
143.107	74
149.1326	16
151.1483	12
153.1278	74
157.1226	64
171.1383	31
177.164	987
178.1674	140
195.1746	999
196.178	135
213.1853	486
214.1888	74

NAME: delta-Tridecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 213.184906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3
INCHIKEY: InChIKey=RZZLMGATMUAJPX-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C13H24O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00256; CAS 7370-92-5; CHEMSPIDER 99622; PUBCHEM 110977;
Comment: PrecursorMz=213.184906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 34
81.0686	58
83.085	242
85.1005	76
93.0694	144
95.0853	406
97.1007	709
98.1043	65
99.0797	61
101.0592	81
107.085	438
108.0882	47
109.1008	303
111.1164	471
112.1203	46
113.0957	78
115.0753	116
121.1006	999
122.1039	81
123.1164	97
125.0956	446
129.0908	57
135.1164	657
136.1198	88
137.1319	59
139.1112	489
140.1143	53
149.132	88
151.1472	51
153.1266	181
177.1632	977
178.1668	98
195.1735	213
213.1848	52
216.1196	71

NAME: delta-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 185.153606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3
INCHIKEY: InChIKey=YZRXRLLRSPQHDK-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C11H20O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00257; CAS 710-04-3; CHEMSPIDER 55148; PUBCHEM 61204;
Comment: PrecursorMz=185.153606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 22
83.0852	38
93.0701	15
95.0859	24
97.065	44
101.0594	15
107.0852	30
109.1013	47
111.0805	71
115.0754	44
121.1014	34
123.1168	29
125.1326	66
129.0913	45
139.1483	12
143.1068	23
149.1326	925
150.1362	99
167.1432	999
168.1467	112
185.1537	382
186.1569	43
187.1578	24

NAME: delta-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 185.153606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCC(C1)OC(=O)CC1
INCHI: InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3
INCHIKEY: InChIKey=YZRXRLLRSPQHDK-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C11H20O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00258; CAS 710-04-3; CHEMSPIDER 55148; PUBCHEM 61204;
Comment: PrecursorMz=185.153606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 14
81.07	60
83.0851	524
93.0694	259
95.0853	168
97.0647	331
107.0855	489
109.1007	232
111.0804	291
121.1008	260
123.1169	113
125.096	227
149.1322	999
150.1359	104
167.1424	179

NAME: gamma-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 185.153606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCC[C@@H](C1)OC(=O)C1
INCHI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1
INCHIKEY: InChIKey=PHXATPHONSXBIL-JTQLQIEISA-N
COLLISIONENERGY: 10
FORMULA: C11H20O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00259; CAS 104-67-6; KEGG C08571; KNAPSACK C00001329; NIKKAJI J1.182G; PUBCHEM 10764;
Comment: PrecursorMz=185.153606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 20
83.0852	38
93.0699	18
95.0856	19
97.065	45
101.0598	16
107.0857	34
109.1014	52
111.0806	69
115.0756	45
121.1015	36
123.1171	28
125.1328	62
129.0913	40
143.1069	18
149.1328	999
150.1362	102
167.1434	976
168.1468	103
185.1538	217
186.1575	22

NAME: gamma-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 185.153606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCC[C@@H](C1)OC(=O)C1
INCHI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1
INCHIKEY: InChIKey=PHXATPHONSXBIL-JTQLQIEISA-N
COLLISIONENERGY: 20
FORMULA: C11H20O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00260; CAS 104-67-6; KEGG C08571; KNAPSACK C00001329; NIKKAJI J1.182G; PUBCHEM 10764;
Comment: PrecursorMz=185.153606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 34
69.0695	27
81.0691	52
83.0849	434
84.089	41
85.101	25
93.0697	268
94.0733	22
95.0855	149
96.0893	18
97.1011	300
98.1047	23
99.0803	27
101.0596	57
107.0855	475
108.0887	44
109.1011	239
110.105	23
111.0805	348
112.0837	31
113.0956	24
115.075	44
121.1011	287
122.1047	30
123.1167	151
124.1207	20
125.0963	198
126.0991	23
129.0912	28
143.1429	43
147.1167	24
149.1324	999
150.1359	117
167.1428	197
168.146	23

NAME: gamma-Undecalactone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 185.153606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCCCCCC[C@@H](C1)OC(=O)C1
INCHI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1
INCHIKEY: InChIKey=PHXATPHONSXBIL-JTQLQIEISA-N
COLLISIONENERGY: 30
FORMULA: C11H20O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00261; CAS 104-67-6; KEGG C08571; KNAPSACK C00001329; NIKKAJI J1.182G; PUBCHEM 10764;
Comment: PrecursorMz=185.153606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 18
69.0695	86
79.0537	87
81.069	201
83.085	844
91.0543	170
93.0699	561
95.0855	307
97.065	683
101.0594	103
105.0704	163
107.0858	999
108.0894	98
109.1013	280
111.0804	297
121.1017	294
123.1176	132
125.0962	226
149.1326	136

NAME: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 315.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2
INCHI: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
INCHIKEY: InChIKey=ROCUOVBWAWAQFD-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C17H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00262; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381;
Comment: PrecursorMz=315.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
315.0865	999
316.0898	171
317.092	24

NAME: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 315.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2
INCHI: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
INCHIKEY: InChIKey=ROCUOVBWAWAQFD-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C17H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00263; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381;
Comment: PrecursorMz=315.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
300.0632	35
315.0869	999
316.0903	149
317.0926	23

NAME: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 315.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2
INCHI: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
INCHIKEY: InChIKey=ROCUOVBWAWAQFD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00264; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381;
Comment: PrecursorMz=315.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
272.0678	99
273.0711	14
300.063	999
301.0663	149
302.0686	21
315.0865	996
316.0898	159
317.0923	24

NAME: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 315.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2
INCHI: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
INCHIKEY: InChIKey=ROCUOVBWAWAQFD-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C17H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00265; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381;
Comment: PrecursorMz=315.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
167.0337	24
243.0646	23
257.044	31
271.0596	14
272.0674	999
273.0707	130
274.0727	16
285.0388	13
300.0624	974
301.0658	144
302.068	22
315.0859	90
316.0892	14

NAME: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 315.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2
INCHI: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
INCHIKEY: InChIKey=ROCUOVBWAWAQFD-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C17H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00266; CAS 25739-41-7; CHEMSPIDER 4576639; PUBCHEM 5464381;
Comment: PrecursorMz=315.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 23
107.0496	11
123.008	16
124.0154	12
145.0652	20
167.034	130
173.0597	48
183.044	16
187.039	21
201.0544	64
211.0386	11
217.0494	14
229.0494	49
243.065	136
244.0695	23
257.0443	154
258.0477	22
271.0601	82
272.0679	999
273.0711	150
274.0733	19
285.0391	12
300.0627	147
301.0661	23

NAME: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00272; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
303.0498	999
304.053	141
305.0551	22

NAME: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00273; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
303.0507	999
304.0541	139
305.056	21

NAME: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00274; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 14
137.0236	42
153.0184	67
163.0392	11
165.0184	43
183.0288	13
201.0546	22
229.0495	76
247.0601	22
257.0444	60
274.0472	18
285.0394	37
303.0502	999
304.0535	138
305.0554	23

NAME: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00275; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 62
95.0493	15
109.0285	38
111.0078	47
117.0698	11
121.0285	72
123.0442	42
127.0394	12
131.0493	18
133.0281	14
135.0444	30
137.0235	461
138.0269	35
145.0649	47
149.0236	43
151.0389	11
153.0184	999
154.0216	65
155.0493	85
157.0647	13
159.044	19
161.0597	40
163.0389	84
165.0181	229
166.0246	37
173.0597	118
174.0626	12
177.0544	24
179.0338	45
183.0437	98
184.0491	15
187.0388	70
191.0336	27
195.0286	26
200.0463	11
201.0543	359
202.0578	39
205.0488	34
207.0289	23
211.0385	42
213.0539	12
215.0335	14
217.0488	12
219.0645	42
228.0414	54
229.0491	705
230.0526	81
232.0362	21
233.0432	12
239.0334	44
245.044	21
246.0512	15
247.0596	70
248.0633	12
257.044	309
258.0483	48
274.0469	97
275.0526	24
285.039	134
286.0442	25
303.0497	673
304.0528	110
305.0548	18

NAME: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00276; CAS 117-39-5; CHEBI 16243; KEGG C00389; KNAPSACK C00004631; NIKKAJI J2.907F; PUBCHEM 3679;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 63
95.0491	17
105.0339	31
107.0497	14
109.0286	40
111.008	33
115.0546	42
117.0699	39
121.0287	90
123.0443	45
127.0544	38
128.0615	19
131.0493	48
133.0287	23
135.0442	28
136.0155	17
137.0236	360
138.0271	26
139.0541	11
143.0493	16
145.0649	92
149.0235	29
151.0389	12
153.0184	999
154.0217	62
155.0495	274
156.0531	28
157.0648	13
159.0439	30
160.0512	13
161.0597	39
163.0389	56
165.0182	74
166.0249	20
173.0597	159
174.0632	19
177.0545	19
179.0338	58
183.044	125
184.0503	36
187.039	76
191.0338	14
200.0465	32
201.0545	228
202.0583	26
203.034	32
205.0492	15
211.039	58
212.0439	11
215.0336	11
217.0497	18
219.0287	12
228.0415	51
229.0495	326
230.0527	42
232.0367	18
239.0338	30
245.0443	23
256.0364	14
257.0445	75
258.0497	16
274.0471	18
285.0397	35
303.0499	33

NAME: Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(=O)cc(c(=O)3)C(C1)Cc(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
INCHIKEY: InChIKey=PDAKXMIQFUHWQC-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C16H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00282; CAS 35878-39-8; CHEMSPIDER 90428; PUBCHEM 100072;
Comment: PrecursorMz=287.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
123.0441	102
153.0547	60
165.0547	423
166.0581	36
177.0545	231
178.058	21
255.065	12
287.0914	999
288.0947	154
289.0975	23

NAME: Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(=O)cc(c(=O)3)C(C1)Cc(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
INCHIKEY: InChIKey=PDAKXMIQFUHWQC-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C16H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00283; CAS 35878-39-8; CHEMSPIDER 90428; PUBCHEM 100072;
Comment: PrecursorMz=287.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 20
123.0441	287
124.0475	19
133.0285	172
134.032	11
135.044	11
137.0596	18
147.044	13
149.0597	13
153.0547	118
163.0391	11
165.0547	999
166.0581	78
177.0546	394
178.0582	40
227.0701	26
241.0857	29
255.0649	35
269.0807	13
287.0913	61
288.0947	10

NAME: Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(=O)cc(c(=O)3)C(C1)Cc(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
INCHIKEY: InChIKey=PDAKXMIQFUHWQC-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00284; CAS 35878-39-8; CHEMSPIDER 90428; PUBCHEM 100072;
Comment: PrecursorMz=287.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 38
95.0493	12
105.0337	15
107.0492	14
119.0493	10
121.0651	64
123.0444	999
124.0478	72
125.0599	24
131.0492	11
133.0287	964
134.0325	73
135.0442	66
137.0599	226
138.0635	18
147.0444	36
148.0513	12
149.0599	85
153.0549	247
154.0584	21
157.0648	13
162.0313	66
163.0382	23
164.0461	11
165.0548	552
166.0582	54
171.0803	12
177.0547	680
178.0583	65
181.0648	25
185.0595	23
198.0674	16
199.0751	33
209.0595	15
213.0908	11
226.0624	30
227.0698	52
241.086	44
255.0649	19

NAME: Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(=O)cc(c(=O)3)C(C1)Cc(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
INCHIKEY: InChIKey=PDAKXMIQFUHWQC-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C16H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00285; CAS 35878-39-8; CHEMSPIDER 90428; PUBCHEM 100072;
Comment: PrecursorMz=287.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 39
91.0542	14
95.0492	39
103.0545	12
105.0338	84
106.0409	13
107.0493	37
119.0497	15
121.0651	61
122.0365	42
123.0445	999
124.0478	70
125.06	40
129.07	11
133.0289	720
134.0336	65
135.0442	65
136.0508	11
137.0601	323
138.0635	25
147.0444	32
149.0599	71
152.0622	12
153.055	151
154.0583	11
157.0651	18
162.0314	159
163.0368	19
165.0548	80
171.0803	10
177.0548	203
178.0583	20
181.0648	31
184.0519	14
185.0596	18
197.0596	14
198.0675	26
199.0746	15
226.0625	23
227.0693	13

NAME: Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 287.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(=O)cc(c(=O)3)C(C1)Cc(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
INCHIKEY: InChIKey=PDAKXMIQFUHWQC-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C16H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00286; CAS 35878-39-8; CHEMSPIDER 90428; PUBCHEM 100072;
Comment: PrecursorMz=287.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 40
91.0541	23
94.0413	17
95.0492	93
103.054	15
105.0337	188
106.0403	29
107.0491	69
110.0363	24
119.0496	16
121.0649	43
122.0363	140
123.0442	999
124.0474	66
125.0597	38
128.062	27
129.0695	16
131.0495	14
133.0285	396
134.0347	61
135.0438	50
137.0597	301
138.0629	23
141.07	15
145.0287	14
147.044	33
149.0596	37
152.0619	39
153.0548	68
155.0593	12
157.0647	21
162.0311	163
163.0359	19
165.0696	12
169.0645	19
177.0543	43
181.0645	33
184.0514	17
185.0588	13
197.0597	30
198.0666	20

NAME: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 249.090146
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCc(n2)c(c(N)nc(N)2)c(c1)ccc(Cl)c1
INCHI: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
INCHIKEY: InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H13ClN4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00287; CAS 58-14-0; KEGG D00488; NIKKAJI J4.589F; PUBCHEM 7847554;
Comment: PrecursorMz=249.090146, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
249.0901	999
250.0928	111
251.0871	297
252.0898	25

NAME: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 249.090146
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCc(n2)c(c(N)nc(N)2)c(c1)ccc(Cl)c1
INCHI: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
INCHIKEY: InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H13ClN4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00288; CAS 58-14-0; KEGG D00488; NIKKAJI J4.589F; PUBCHEM 7847554;
Comment: PrecursorMz=249.090146, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
249.0903	999
250.0931	96
251.0873	237
252.0901	21

NAME: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 249.090146
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCc(n2)c(c(N)nc(N)2)c(c1)ccc(Cl)c1
INCHI: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
INCHIKEY: InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H13ClN4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00289; CAS 58-14-0; KEGG D00488; NIKKAJI J4.589F; PUBCHEM 7847554;
Comment: PrecursorMz=249.090146, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 19
152.0263	14
155.073	11
163.031	33
165.0277	10
177.0214	232
178.0245	17
179.0184	60
190.0417	11
207.068	35
213.1132	13
232.0633	13
233.0586	277
234.0637	46
235.0559	70
236.0615	12
249.09	999
250.0929	95
251.0871	279
252.0899	26

NAME: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 249.090146
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCc(n2)c(c(N)nc(N)2)c(c1)ccc(Cl)c1
INCHI: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
INCHIKEY: InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C12H13ClN4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00290; CAS 58-14-0; KEGG D00488; NIKKAJI J4.589F; PUBCHEM 7847554;
Comment: PrecursorMz=249.090146, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 36
117.0575	17
125.0155	15
127.0543	15
128.0622	121
129.066	12
139.006	16
145.0652	17
149.0154	13
150.0106	12
152.0262	45
154.0652	59
155.0611	98
163.031	154
164.0339	16
165.0278	46
177.0215	697
178.0247	51
179.0184	190
180.058	16
190.0417	37
191.0481	15
192.0416	17
196.0868	38
197.0922	20
198.0899	189
199.0943	22
207.0683	48
209.0653	15
213.1134	33
233.0588	999
234.0623	97
235.0559	266
236.0595	25
249.0902	236
250.093	25
251.0873	73

NAME: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 249.090146
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCc(n2)c(c(N)nc(N)2)c(c1)ccc(Cl)c1
INCHI: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
INCHIKEY: InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H13ClN4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00291; CAS 58-14-0; KEGG D00488; NIKKAJI J4.589F; PUBCHEM 7847554;
Comment: PrecursorMz=249.090146, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 58
110.9999	16
115.0545	46
117.0577	66
125.0155	42
127.0545	75
128.0624	494
129.066	47
130.0656	36
138.0108	11
139.0061	114
140.0498	56
141.003	34
142.0528	35
144.0809	14
145.0652	51
149.0155	36
150.0108	39
151.0145	17
152.0263	31
153.0575	40
154.0654	228
155.0611	316
156.0679	116
157.0741	18
161.0029	61
162.0097	17
163.0311	129
164.0271	29
165.0274	42
169.0761	24
171.0915	13
174.0105	34
176.0089	11
177.0215	537
178.0247	46
179.0186	151
180.0571	27
181.0634	50
182.0701	15
188.0261	11
189.0215	60
190.0417	74
191.0384	27
192.0402	30
196.0869	51
197.0826	53
198.09	999
199.0932	103
207.0683	12
213.1133	22
216.0322	75
217.0366	12
218.0293	22
233.0588	732
234.0617	76
235.0559	216
236.0588	21
249.0901	20

NAME: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.096486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2
INCHI: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3
INCHIKEY: InChIKey=MFHPSBRWDZUZHF-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C15H14O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00297; CAS 15297-98-0; CHEMSPIDER 129005; PUBCHEM 146252;
Comment: PrecursorMz=259.096486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
189.0549	56
223.0755	15
241.0862	288
242.0895	34
259.0969	999
260.1002	134
261.1069	18

NAME: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.096486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2
INCHI: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3
INCHIKEY: InChIKey=MFHPSBRWDZUZHF-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C15H14O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00298; CAS 15297-98-0; CHEMSPIDER 129005; PUBCHEM 146252;
Comment: PrecursorMz=259.096486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 39
133.0287	15
149.0237	12
159.0442	51
167.0856	27
171.0805	29
173.0597	21
175.0389	14
179.0855	17
181.0648	76
182.0693	11
183.0802	12
185.0962	27
187.039	195
188.043	21
189.0546	754
190.058	77
195.0804	278
196.0838	33
197.0957	45
198.0672	18
199.0753	141
200.0786	18
201.0549	14
205.0647	54
213.091	180
214.0943	25
215.1063	29
216.0779	39
217.0849	19
223.0752	772
224.0801	151
225.0901	88
226.0624	17
231.1014	11
241.0859	999
242.0891	138
243.0993	39
259.0963	353
260.0999	53

NAME: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.096486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2
INCHI: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3
INCHIKEY: InChIKey=MFHPSBRWDZUZHF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H14O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00299; CAS 15297-98-0; CHEMSPIDER 129005; PUBCHEM 146252;
Comment: PrecursorMz=259.096486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 65
105.0336	44
115.0543	19
128.0623	11
129.0697	17
131.0493	47
133.0287	64
141.0699	26
142.077	13
143.0491	92
144.0553	13
145.0646	14
147.0441	15
149.0235	34
152.0621	116
153.0693	52
154.0759	12
155.0498	16
157.0648	63
159.044	617
160.0476	62
161.0592	10
165.0699	88
166.077	48
167.0853	374
168.0888	44
169.0648	32
170.0715	15
171.0439	373
172.0474	39
173.0596	22
175.039	24
176.062	18
177.0697	167
178.0757	43
179.0847	37
181.0646	158
182.0696	26
183.0439	31
185.0959	73
187.0387	551
188.0427	60
189.0545	529
190.058	59
194.0723	47
195.0802	777
196.0837	110
197.0597	35
198.0671	75
199.0747	97
200.0454	15
201.0539	12
205.0646	407
206.068	58
210.0667	14
213.0906	90
214.0942	13
216.0778	79
217.082	12
223.0751	999
224.0808	233
225.0857	34
226.0622	78
227.0666	15
241.0857	181
242.089	26

NAME: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.096486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2
INCHI: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3
INCHIKEY: InChIKey=MFHPSBRWDZUZHF-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C15H14O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00300; CAS 15297-98-0; CHEMSPIDER 129005; PUBCHEM 146252;
Comment: PrecursorMz=259.096486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 67
103.0542	81
105.0337	152
106.0369	11
115.0543	162
116.058	17
119.0495	17
128.0622	57
129.0696	41
131.0492	161
132.0534	17
133.0285	68
141.0699	66
142.0771	46
143.0492	261
144.0546	32
145.0645	27
147.044	22
149.0232	30
151.0542	41
152.062	462
153.0682	104
154.0756	17
155.0494	46
157.0647	65
159.0441	999
160.0479	97
161.0578	14
165.0698	341
166.0768	159
167.0853	316
168.0889	41
169.0647	57
170.0716	25
171.044	286
172.0477	32
173.0592	26
175.0388	12
176.062	186
177.0695	290
178.0761	103
179.0843	48
180.0571	27
181.0646	139
182.0702	24
183.0442	37
184.051	14
185.0957	14
187.0389	142
188.0441	22
189.0546	66
194.0724	78
195.0802	291
196.0837	37
197.0595	36
198.0672	51
199.039	18
200.0465	15
205.0648	150
206.0686	22
209.0592	28
210.0666	18
216.0782	20
223.0754	177
224.0815	71
225.0863	11
226.0622	63
227.0667	11

NAME: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.096486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2
INCHI: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3
INCHIKEY: InChIKey=MFHPSBRWDZUZHF-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H14O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00301; CAS 15297-98-0; CHEMSPIDER 129005; PUBCHEM 146252;
Comment: PrecursorMz=259.096486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 62
91.0546	16
103.0546	247
104.0585	30
105.0339	280
106.0375	24
113.0388	17
115.0547	548
116.0584	48
117.0699	30
119.0498	23
121.0292	16
127.0543	33
128.0625	163
129.0343	42
129.0698	71
131.0495	218
132.054	24
133.0288	62
141.0702	192
142.0772	68
143.0495	217
144.055	35
145.0649	35
147.0445	24
149.0235	28
151.0546	141
152.0624	999
153.068	157
154.0752	29
155.0593	85
157.0652	37
159.0444	611
160.0482	72
165.0702	795
166.0765	224
167.085	129
168.0894	22
169.0649	148
170.071	32
171.0442	90
173.0593	14
176.0622	443
177.0689	184
178.0774	165
179.0608	89
180.0584	33
181.0649	165
182.0699	26
183.0442	40
187.0392	22
193.0649	21
194.0723	63
195.0802	104
196.0838	13
197.0599	52
198.0667	28
205.0652	33
209.0596	25
223.0753	32
224.0822	13
225.0547	17
226.0621	17

NAME: Phthalic anhydride; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 149.023316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(o1)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
INCHIKEY: InChIKey=LGRFSURHDFAFJT-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00302; CAS 85-44-9; CHEMSPIDER 6552; PUBCHEM 6811;
Comment: PrecursorMz=149.023316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
121.0286	24
149.0233	999
150.0268	96

NAME: Phthalic anhydride; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 149.023316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(o1)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
INCHIKEY: InChIKey=LGRFSURHDFAFJT-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00303; CAS 85-44-9; CHEMSPIDER 6552; PUBCHEM 6811;
Comment: PrecursorMz=149.023316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
93.0333	74
111.0443	76
121.0287	704
122.0323	57
132.1017	20
149.0233	999
150.0267	99
167.034	11

NAME: Phthalic anhydride; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 149.023316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(o1)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
INCHIKEY: InChIKey=LGRFSURHDFAFJT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00304; CAS 85-44-9; CHEMSPIDER 6552; PUBCHEM 6811;
Comment: PrecursorMz=149.023316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
93.0337	177
111.0442	165
121.0396	999
122.0432	65
149.0234	270

NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 301.081896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)c(c2)cc(cc2)NC(=O)c(c1)c(ccc1)[N+1]([O-1])=O
INCHI: InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18)
INCHIKEY: InChIKey=OWQNWJPLMHWHSM-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H12N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00305; CAS 455887-72-6; CHEMSPIDER 12118954;
Comment: PrecursorMz=301.081896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 8
150.0189	333
151.0631	642
152.0663	42
269.0559	999
270.0589	122
271.0611	14
301.0819	122
302.0851	18

NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 301.081896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)c(c2)cc(cc2)NC(=O)c(c1)c(ccc1)[N+1]([O-1])=O
INCHI: InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18)
INCHIKEY: InChIKey=OWQNWJPLMHWHSM-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H12N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00306; CAS 455887-72-6; CHEMSPIDER 12118954;
Comment: PrecursorMz=301.081896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 11
119.0368	18
121.0287	26
150.019	999
151.0632	892
152.0663	63
183.0554	39
195.068	20
197.0711	46
269.0559	665
270.059	80
271.0613	10

NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 301.081896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)c(c2)cc(cc2)NC(=O)c(c1)c(ccc1)[N+1]([O-1])=O
INCHI: InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18)
INCHIKEY: InChIKey=OWQNWJPLMHWHSM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H12N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00307; CAS 455887-72-6; CHEMSPIDER 12118954;
Comment: PrecursorMz=301.081896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
106.0288	31
119.0367	221
120.0428	21
121.0286	91
137.0473	63
146.0237	18
150.0188	999
151.063	618
152.066	50
169.0758	14
179.0722	13
183.0553	58
195.0678	65
197.0709	68
269.0556	74

NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 301.081896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)c(c2)cc(cc2)NC(=O)c(c1)c(ccc1)[N+1]([O-1])=O
INCHI: InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18)
INCHIKEY: InChIKey=OWQNWJPLMHWHSM-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H12N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00308; CAS 455887-72-6; CHEMSPIDER 12118954;
Comment: PrecursorMz=301.081896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
78.0329	13
92.0253	13
106.0289	21
119.0369	665
120.0414	45
121.0289	82
137.0475	163
138.0507	13
146.0238	11
150.0188	999
151.0631	484
152.0657	41
155.0609	12
167.0729	26
169.076	13
179.0728	29
183.0554	18
195.0678	64
197.071	24

NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 301.081896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=O)c(c2)cc(cc2)NC(=O)c(c1)c(ccc1)[N+1]([O-1])=O
INCHI: InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18)
INCHIKEY: InChIKey=OWQNWJPLMHWHSM-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H12N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00309; CAS 455887-72-6; CHEMSPIDER 12118954;
Comment: PrecursorMz=301.081896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 18
78.0329	18
92.0255	55
104.0257	31
105.0329	18
115.0544	13
119.0369	999
120.0408	71
121.0292	45
137.0474	310
138.0504	20
150.0187	334
151.0629	121
152.064	14
166.0652	11
167.0729	55
168.0701	12
179.0725	28
195.0678	31

NAME: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(OC)c(c(=O)1)c(c3)c(=O)c(o2)c(cc2)1
INCHI: InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3
INCHIKEY: InChIKey=VMGYORRTCREVTB-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C14H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00312; CAS 166448-18-6; CHEMSPIDER 323238;
Comment: PrecursorMz=259.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
244.0366	20
259.0601	999
260.0634	115
261.0655	14

NAME: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(OC)c(c(=O)1)c(c3)c(=O)c(o2)c(cc2)1
INCHI: InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3
INCHIKEY: InChIKey=VMGYORRTCREVTB-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C14H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00313; CAS 166448-18-6; CHEMSPIDER 323238;
Comment: PrecursorMz=259.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 23
185.0598	15
198.0313	45
199.0386	46
200.0454	13
203.0703	12
213.0547	22
214.0617	13
215.034	261
216.0409	127
217.0444	13
226.0261	83
227.032	19
229.0495	28
230.057	30
231.0647	23
241.0497	19
242.0213	12
244.0368	739
245.0401	92
246.0421	10
259.0602	999
260.0636	125
261.0656	17

NAME: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(OC)c(c(=O)1)c(c3)c(=O)c(o2)c(cc2)1
INCHI: InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3
INCHIKEY: InChIKey=VMGYORRTCREVTB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00314; CAS 166448-18-6; CHEMSPIDER 323238;
Comment: PrecursorMz=259.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 32
132.0567	13
135.0442	16
142.0415	22
160.0519	38
165.0548	32
170.0364	92
171.0431	26
175.0753	11
185.0596	21
186.0312	24
187.0389	36
188.0466	40
198.0313	372
199.0366	57
200.0451	15
201.0186	12
213.0547	10
214.0262	100
215.034	999
216.0404	245
217.0435	28
225.0185	24
226.0262	250
227.0312	41
229.0497	11
230.0573	23
241.0496	11
242.0211	51
243.0285	46
244.0367	321
245.0401	37
259.0603	53

NAME: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(OC)c(c(=O)1)c(c3)c(=O)c(o2)c(cc2)1
INCHI: InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3
INCHIKEY: InChIKey=VMGYORRTCREVTB-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C14H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00315; CAS 166448-18-6; CHEMSPIDER 323238;
Comment: PrecursorMz=259.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 39
105.0337	13
114.0466	123
115.0528	17
121.0288	23
130.0415	18
131.0493	71
132.0568	56
135.0443	23
141.0334	15
142.0415	232
143.0459	24
158.0363	71
159.0441	106
160.0515	70
165.0548	40
169.0283	33
170.0362	369
171.0421	61
173.0234	20
185.0598	11
186.031	143
187.0385	148
188.045	33
197.0233	116
198.0309	426
199.0357	60
201.018	70
213.0178	11
214.0258	125
215.0336	999
216.0383	135
217.041	14
225.0186	35
226.0258	108
227.0318	32
241.0128	16
242.0203	18
243.0283	49
244.0358	32

NAME: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 259.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(OC)c(c(=O)1)c(c3)c(=O)c(o2)c(cc2)1
INCHI: InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3
INCHIKEY: InChIKey=VMGYORRTCREVTB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00316; CAS 166448-18-6; CHEMSPIDER 323238;
Comment: PrecursorMz=259.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 66
88.0295	21
92.0256	22
95.0126	40
102.0466	110
103.054	80
104.0609	18
105.0345	46
113.0389	226
114.0467	825
115.0525	121
116.0589	17
117.0337	21
119.0131	45
120.0203	21
121.0287	193
122.0354	34
128.0623	21
129.0338	50
130.0415	152
131.0494	496
132.0566	185
133.0604	20
135.0444	53
137.0598	15
140.0258	31
141.0336	370
142.0414	999
143.0457	100
144.0552	14
145.0287	200
146.0329	17
149.0234	20
155.0606	21
157.0286	112
158.0364	379
159.0439	416
160.0503	78
165.055	42
168.0207	57
169.0284	401
170.0361	656
171.0426	158
172.0462	19
173.0233	183
174.0272	24
185.0237	19
186.0311	285
187.0386	436
188.043	49
197.0237	486
198.0307	329
199.0367	60
201.0182	189
202.0221	24
213.0182	50
214.0255	85
215.0338	809
216.0378	98
217.04	14
225.0225	20
226.026	48
227.0335	46
241.013	64
242.0171	11
243.0287	33
259.024	12

NAME: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=PJWHOPKRRBUSDH-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00317; CAS 4707-33-9; CHEMSPIDER 65571; PUBCHEM 72732;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
187.0386	68
201.0542	12
225.0905	29
243.1013	999
244.1046	131
245.1072	14

NAME: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=PJWHOPKRRBUSDH-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00318; CAS 4707-33-9; CHEMSPIDER 65571; PUBCHEM 72732;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
159.0441	67
173.0595	12
183.0439	48
187.0389	999
188.0422	84
197.0959	18
201.0544	104
202.0578	12
225.0908	88
226.0941	13
243.1015	227
244.1048	34

NAME: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=PJWHOPKRRBUSDH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00319; CAS 4707-33-9; CHEMSPIDER 65571; PUBCHEM 72732;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 17
105.0335	23
131.0493	26
133.0285	12
155.0493	54
159.0442	999
160.0475	83
173.0596	20
179.0852	20
183.0439	99
184.0476	11
187.0389	778
188.0422	81
197.0958	10
201.0544	24
210.0671	12
214.0623	10
225.0907	18

NAME: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=PJWHOPKRRBUSDH-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00320; CAS 4707-33-9; CHEMSPIDER 65571; PUBCHEM 72732;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 12
103.0546	91
105.034	115
131.0496	116
145.0651	15
155.0496	82
159.0445	999
160.0478	80
178.0778	12
179.0853	14
183.0442	30
187.0392	86
188.0425	11

NAME: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=PJWHOPKRRBUSDH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00321; CAS 4707-33-9; CHEMSPIDER 65571; PUBCHEM 72732;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 35
77.0371	11
95.0491	32
102.0461	12
103.0546	545
104.0579	52
105.0341	546
106.0374	35
113.039	55
115.0547	56
117.0699	19
127.0546	72
128.0619	42
129.07	25
131.0496	311
132.053	30
133.0291	10
141.0702	26
145.0653	47
149.0236	25
152.0624	28
153.07	36
154.0771	15
155.05	186
156.0534	20
157.0651	13
159.0445	999
160.0479	97
165.0702	32
171.0446	12
178.078	64
179.0841	19
181.0651	41
182.0708	10
183.0443	17
187.0393	19

NAME: beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00322; CAS 4707-32-8; KEGG C10367; KNAPSACK C00002836; NIKKAJI J16.003B; PUBCHEM 12553;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
187.0388	44
225.0909	20
243.1018	999
244.105	134
245.108	14

NAME: beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00323; CAS 4707-32-8; KEGG C10367; KNAPSACK C00002836; NIKKAJI J16.003B; PUBCHEM 12553;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
159.0441	56
173.0597	12
183.044	46
187.039	999
188.0423	94
197.096	19
201.0545	123
202.0579	13
225.0909	112
226.0943	17
243.1016	381
244.1049	53

NAME: beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00324; CAS 4707-32-8; KEGG C10367; KNAPSACK C00002836; NIKKAJI J16.003B; PUBCHEM 12553;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 21
105.0337	21
131.0496	23
133.0287	13
155.0495	55
157.0651	11
159.0444	970
160.0478	84
173.0598	22
179.0856	21
183.0442	113
184.0478	13
187.0392	999
188.0426	97
197.0961	13
201.0547	34
207.0807	11
210.0675	12
214.0624	11
225.0911	24
228.0784	12
243.1018	11

NAME: beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00325; CAS 4707-32-8; KEGG C10367; KNAPSACK C00002836; NIKKAJI J16.003B; PUBCHEM 12553;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 12
103.0543	78
105.0337	101
131.0493	106
145.0649	14
155.0493	82
159.0442	999
160.0475	80
178.0775	10
179.0849	14
183.0439	34
187.0388	107
188.0423	13

NAME: beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00326; CAS 4707-32-8; KEGG C10367; KNAPSACK C00002836; NIKKAJI J16.003B; PUBCHEM 12553;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 33
77.0374	11
95.0494	25
103.0547	560
104.0579	41
105.0342	517
106.0375	35
113.0392	56
115.0548	57
117.0702	17
127.0546	65
128.0621	31
129.07	20
131.0496	328
132.0533	25
141.0705	25
143.0497	12
145.0651	43
149.0237	24
152.0627	19
153.0702	29
154.077	13
155.05	181
156.0534	19
157.0652	12
159.0445	999
160.048	89
165.0701	31
171.0444	11
178.078	55
179.0844	18
181.0651	37
183.0443	20
187.0392	24

NAME: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 325.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@H](C2)1
INCHI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
INCHIKEY: InChIKey=LOUPRKONTZGTKE-VOMFEXJBSA-N
COLLISIONENERGY: 10
FORMULA: C20H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00327; CAS 130-95-0; CHEBI 15854; KEGG C06526; KNAPSACK C00002193; NIKKAJI J5.555G; PUBCHEM 8757;
Comment: PrecursorMz=325.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
325.1912	999
326.1944	176
327.1972	22

NAME: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 325.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@H](C2)1
INCHI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
INCHIKEY: InChIKey=LOUPRKONTZGTKE-VOMFEXJBSA-N
COLLISIONENERGY: 20
FORMULA: C20H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00328; CAS 130-95-0; CHEBI 15854; KEGG C06526; KNAPSACK C00002193; NIKKAJI J5.555G; PUBCHEM 8757;
Comment: PrecursorMz=325.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
307.1809	38
325.1917	999
326.1949	190
327.1977	23

NAME: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 325.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@H](C2)1
INCHI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
INCHIKEY: InChIKey=LOUPRKONTZGTKE-VOMFEXJBSA-N
COLLISIONENERGY: 30
FORMULA: C20H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00329; CAS 130-95-0; CHEBI 15854; KEGG C06526; KNAPSACK C00002193; NIKKAJI J5.555G; PUBCHEM 8757;
Comment: PrecursorMz=325.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 37
81.0697	14
110.0966	21
134.0963	17
136.1121	18
160.076	102
161.0794	11
166.1231	35
172.0758	70
173.0827	26
174.091	25
184.0758	97
185.0805	17
186.0915	59
189.0783	14
198.0914	49
199.0889	14
202.086	14
210.0916	15
224.1063	11
226.1223	17
227.118	23
251.1186	23
252.1259	17
253.1337	100
254.1376	18
264.1384	35
265.1361	13
266.1514	11
278.1535	15
279.1498	44
282.1481	14
297.1958	19
307.1806	311
308.1839	62
325.1913	999
326.1946	202
327.1972	26

NAME: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 325.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@H](C2)1
INCHI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
INCHIKEY: InChIKey=LOUPRKONTZGTKE-VOMFEXJBSA-N
COLLISIONENERGY: 40
FORMULA: C20H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00330; CAS 130-95-0; CHEBI 15854; KEGG C06526; KNAPSACK C00002193; NIKKAJI J5.555G; PUBCHEM 8757;
Comment: PrecursorMz=325.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 110
81.0692	81
82.0649	28
94.0652	20
95.0756	20
96.0808	18
105.0696	23
106.0654	25
107.0735	18
108.0805	80
110.0965	69
120.0809	40
122.0963	49
124.1121	67
134.0963	139
135.1031	24
136.1119	103
138.1277	22
143.0735	36
145.0521	42
154.0655	36
155.0725	59
158.0599	80
159.0671	62
160.0756	787
161.079	75
162.0912	51
166.1225	120
167.0727	43
168.0794	22
169.0523	60
170.0594	49
171.0675	34
172.0755	999
173.0823	336
174.0904	170
180.0812	21
181.0857	16
182.0599	39
183.0676	71
184.0753	535
185.081	76
186.091	486
187.0954	80
188.0703	55
189.078	120
190.0832	18
193.0885	16
195.0674	23
196.0753	95
197.0823	65
198.091	322
199.0883	88
200.0703	68
200.1067	40
201.0762	14
202.0861	126
203.0896	18
206.0956	15
209.0823	25
210.0911	152
211.0885	65
212.1055	55
213.1023	54
214.086	110
215.0925	26
220.0756	15
221.1077	32
222.0915	35
223.098	33
224.1064	103
225.103	72
226.1221	104
227.1179	101
228.1206	19
232.1121	18
233.1179	16
234.0911	28
236.1067	65
237.1031	56
238.1215	57
239.1185	40
240.1352	17
248.1069	33
249.1118	26
250.1218	51
251.1179	229
252.1251	139
253.1332	314
254.1369	47
262.1215	22
263.1189	27
264.138	138
265.1343	83
266.1504	46
268.1689	16
277.1326	25
278.1533	73
279.1493	112
280.1532	20
282.1487	46
291.1492	16
292.1556	16
296.1639	32
297.1961	26
305.1645	15
307.1803	524
308.1839	125
325.1908	528
326.1943	105
327.1969	14

NAME: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 325.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@H](C2)1
INCHI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
INCHIKEY: InChIKey=LOUPRKONTZGTKE-VOMFEXJBSA-N
COLLISIONENERGY: 50
FORMULA: C20H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00331; CAS 130-95-0; CHEBI 15854; KEGG C06526; KNAPSACK C00002193; NIKKAJI J5.555G; PUBCHEM 8757;
Comment: PrecursorMz=325.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 110
79.0533	24
81.0688	49
82.065	19
91.0542	18
94.0647	14
95.0741	18
105.0699	25
106.0653	25
107.0733	14
108.0809	64
110.0965	26
115.0541	24
117.0574	58
120.0808	32
122.0966	28
124.1123	27
129.0572	20
131.0726	30
134.0965	79
136.112	58
141.0573	19
142.065	37
143.0727	122
144.0793	34
145.0522	107
146.0582	22
154.065	107
155.0725	119
156.0784	28
157.0522	49
158.06	206
159.0671	105
160.0755	593
161.0789	59
162.0906	18
166.0649	40
167.0725	113
168.0774	25
169.052	143
169.0863	15
170.0594	96
171.0668	64
172.0754	999
173.0816	222
174.0901	94
180.0802	35
181.0877	35
182.0597	93
183.0672	150
184.0751	291
185.0802	46
186.0908	354
187.0949	46
188.0702	66
189.0779	76
190.0817	13
192.0799	21
193.0877	30
194.095	18
195.0676	33
196.0748	72
197.0822	77
198.0905	171
199.0878	53
200.07	73
202.0854	78
204.0802	24
205.0867	17
206.095	24
207.0941	13
208.0753	24
209.0821	27
210.0907	118
211.0868	72
212.1058	41
213.1023	20
214.0858	68
215.0895	12
218.0954	20
219.0939	14
220.0758	27
221.1083	21
222.0908	31
223.0972	28
224.1061	69
225.1026	43
226.1222	44
227.1185	25
232.1106	12
234.0908	30
235.0878	24
236.1056	35
237.1021	67
238.1211	27
239.118	20
248.1062	32
249.1039	26
250.1211	35
251.1175	132
252.1233	42
253.1328	56
262.1217	17
263.1184	23
264.1373	34
265.1334	38
266.151	12
277.1331	19
279.1492	17
307.1799	34
325.191	16

NAME: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 205.079396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c3)ccc(c3)C(C1)N=C(S2)N(CC2)1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 10
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00332; CAS 14769-73-4; KEGG D08114; NIKKAJI J8.518I; PUBCHEM 96024804;
Comment: PrecursorMz=205.079396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
205.0794	999
206.0822	100
207.0753	37

NAME: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 205.079396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c3)ccc(c3)C(C1)N=C(S2)N(CC2)1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 20
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00333; CAS 14769-73-4; KEGG D08114; NIKKAJI J8.518I; PUBCHEM 96024804;
Comment: PrecursorMz=205.079396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
146.0965	29
178.0686	163
179.0715	15
205.0796	999
206.0824	91
207.0757	33

NAME: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 205.079396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c3)ccc(c3)C(C1)N=C(S2)N(CC2)1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00334; CAS 14769-73-4; KEGG D08114; NIKKAJI J8.518I; PUBCHEM 96024804;
Comment: PrecursorMz=205.079396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 26
91.0543	44
103.0542	13
105.0698	41
117.07	77
118.0652	76
119.0858	11
123.0263	156
124.0295	10
128.062	28
129.0699	104
130.0657	26
131.0729	40
132.0804	25
135.0263	21
144.0808	34
145.0762	35
146.0965	131
147.0998	13
150.0372	43
178.0683	999
179.0713	82
180.0643	35
188.0527	15
205.0792	648
206.082	69
207.0751	27

NAME: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 205.079396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c3)ccc(c3)C(C1)N=C(S2)N(CC2)1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 40
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00335; CAS 14769-73-4; KEGG D08114; NIKKAJI J8.518I; PUBCHEM 96024804;
Comment: PrecursorMz=205.079396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 38
91.0544	350
92.0582	37
103.0544	186
104.0614	39
105.07	200
106.0662	24
115.0545	132
116.0577	13
117.0582	304
118.0652	311
119.0859	34
120.0808	27
123.0266	821
124.0297	52
125.0225	31
127.0544	23
128.0623	308
129.0698	213
130.0655	309
131.0727	172
132.0808	157
133.0843	14
135.0266	80
144.081	140
145.0771	46
146.0966	127
147.1	16
148.0217	24
150.0374	103
155.0606	114
156.0636	12
178.0685	999
179.0715	97
180.0644	38
188.0529	20
205.0793	212
206.0821	26
207.075	11

NAME: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 205.079396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c3)ccc(c3)C(C1)N=C(S2)N(CC2)1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N
COLLISIONENERGY: 50
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00336; CAS 14769-73-4; KEGG D08114; NIKKAJI J8.518I; PUBCHEM 96024804;
Comment: PrecursorMz=205.079396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 38
77.0371	21
90.0466	34
91.0542	961
92.0576	94
95.0494	61
102.0466	33
103.0543	516
104.0614	124
105.07	271
106.0661	44
115.0545	388
116.0587	49
117.0578	688
118.065	325
119.0711	40
120.0808	32
123.0266	702
124.0297	49
125.0224	30
127.0546	91
128.0624	804
129.0687	151
130.0655	999
131.0719	181
132.0808	149
134.0187	20
135.0265	69
143.0734	36
144.081	187
145.0654	53
146.0968	47
148.0217	32
150.0377	46
155.0606	240
156.0638	27
178.0686	261
179.0717	29
205.0789	29

NAME: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 280.165566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)NCC(C2)Nc(c1)c(C2)cc(CO)c([N+1]([O-1])=O)1
INCHI: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
INCHIKEY: InChIKey=XCGYUJZMCCFSRP-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C14H21N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00337; CAS 21738-42-1; KEGG D00460; NIKKAJI J11.157K; PUBCHEM 7847526;
Comment: PrecursorMz=280.165566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
221.092	114
222.0951	11
280.1658	999
281.1688	127
282.1709	14

NAME: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 280.165566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)NCC(C2)Nc(c1)c(C2)cc(CO)c([N+1]([O-1])=O)1
INCHI: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
INCHIKEY: InChIKey=XCGYUJZMCCFSRP-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C14H21N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00338; CAS 21738-42-1; KEGG D00460; NIKKAJI J11.157K; PUBCHEM 7847526;
Comment: PrecursorMz=280.165566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
145.0887	14
160.0995	15
173.0835	12
174.091	15
176.0944	16
187.0865	17
191.0815	21
193.0607	11
204.0892	28
221.0921	999
222.0952	95
280.1657	168
281.1686	22

NAME: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 280.165566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)NCC(C2)Nc(c1)c(C2)cc(CO)c([N+1]([O-1])=O)1
INCHI: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
INCHIKEY: InChIKey=XCGYUJZMCCFSRP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H21N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00339; CAS 21738-42-1; KEGG D00460; NIKKAJI J11.157K; PUBCHEM 7847526;
Comment: PrecursorMz=280.165566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 30
117.0574	17
130.0655	17
132.0809	24
144.081	52
145.0888	309
146.096	108
147.0935	16
148.0759	21
159.0919	91
160.0995	115
161.0714	29
162.0914	17
163.0504	51
173.0836	58
174.0913	423
175.0944	54
176.0945	152
177.0979	15
185.0709	11
187.0867	250
188.0897	25
190.0862	25
191.0816	124
192.0846	12
193.0607	30
203.0815	18
204.0893	98
205.0927	11
221.0921	999
222.0952	91

NAME: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 280.165566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)NCC(C2)Nc(c1)c(C2)cc(CO)c([N+1]([O-1])=O)1
INCHI: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
INCHIKEY: InChIKey=XCGYUJZMCCFSRP-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C14H21N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00340; CAS 21738-42-1; KEGG D00460; NIKKAJI J11.157K; PUBCHEM 7847526;
Comment: PrecursorMz=280.165566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 33
117.0576	65
118.0649	37
120.0809	11
129.0577	10
130.0653	74
131.0725	29
132.0808	50
143.0728	28
144.0809	218
145.0886	503
146.0477	36
146.0963	362
147.0976	29
148.0755	21
157.0765	14
158.084	17
159.0918	173
160.0759	77
161.0714	52
162.0913	34
163.0503	38
173.0715	30
174.0913	999
175.0935	85
176.0944	111
185.0709	20
187.0865	285
188.0897	26
190.0861	32
191.0815	48
204.0892	20
221.0919	107
222.0949	11

NAME: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 280.165566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)NCC(C2)Nc(c1)c(C2)cc(CO)c([N+1]([O-1])=O)1
INCHI: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
INCHIKEY: InChIKey=XCGYUJZMCCFSRP-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C14H21N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00341; CAS 21738-42-1; KEGG D00460; NIKKAJI J11.157K; PUBCHEM 7847526;
Comment: PrecursorMz=280.165566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 44
103.0543	23
105.0696	14
106.0654	17
115.0543	30
116.0499	19
117.0576	181
118.0651	183
119.0689	16
120.0808	16
128.0622	14
129.0577	49
130.0653	281
131.0728	222
132.0805	136
133.0777	20
134.06	23
142.065	24
143.0729	111
144.0809	640
145.0884	553
146.0479	80
146.0964	771
147.0991	60
148.0755	21
155.0605	22
156.0809	18
157.0764	32
158.0837	39
159.0917	209
160.0758	97
161.0712	52
162.0914	42
163.0503	14
172.0756	16
173.071	25
174.0913	999
175.0934	100
176.0947	41
185.0708	16
187.0864	151
188.0897	15
190.086	20
191.0818	10
205.0603	12

NAME: Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 313.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C4)CCC(C4)C(=O)N(C1)CC(c32)N(CCc(cccc3)2)C(=O)1
INCHI: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIKEY: InChIKey=FSVJFNAIGNNGKK-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C19H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00342; CAS 55268-74-1; KEGG D00471; NIKKAJI J2.787A; PUBCHEM 7847537;
Comment: PrecursorMz=313.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
203.1179	121
204.1211	13
313.1915	999
314.1946	157
315.1973	19

NAME: Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 313.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C4)CCC(C4)C(=O)N(C1)CC(c32)N(CCc(cccc3)2)C(=O)1
INCHI: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIKEY: InChIKey=FSVJFNAIGNNGKK-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C19H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00343; CAS 55268-74-1; KEGG D00471; NIKKAJI J2.787A; PUBCHEM 7847537;
Comment: PrecursorMz=313.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
83.0852	19
146.0965	32
175.1229	24
203.1179	999
204.1209	96
285.1959	20
313.1909	271
314.1941	47

NAME: Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 313.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C4)CCC(C4)C(=O)N(C1)CC(c32)N(CCc(cccc3)2)C(=O)1
INCHI: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIKEY: InChIKey=FSVJFNAIGNNGKK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00344; CAS 55268-74-1; KEGG D00471; NIKKAJI J2.787A; PUBCHEM 7847537;
Comment: PrecursorMz=313.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
83.0849	62
129.0704	13
132.0812	132
133.0846	10
144.0814	11
146.0969	118
147.1002	11
158.0968	27
174.0918	210
175.1234	93
176.1265	10
203.1183	999
204.1215	107
256.1701	36
285.1969	23
313.192	16

NAME: Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 313.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C4)CCC(C4)C(=O)N(C1)CC(c32)N(CCc(cccc3)2)C(=O)1
INCHI: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIKEY: InChIKey=FSVJFNAIGNNGKK-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C19H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00345; CAS 55268-74-1; KEGG D00471; NIKKAJI J2.787A; PUBCHEM 7847537;
Comment: PrecursorMz=313.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
83.0848	175
84.0884	13
117.0703	29
129.0703	114
130.0665	21
131.0732	24
132.0812	761
133.0844	63
144.0812	49
146.0969	332
147.1002	35
158.0968	81
173.1077	20
174.0917	999
175.095	97
185.1073	19
203.118	527
204.1213	60
256.1698	46

NAME: Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 313.191056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(C4)CCC(C4)C(=O)N(C1)CC(c32)N(CCc(cccc3)2)C(=O)1
INCHI: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIKEY: InChIKey=FSVJFNAIGNNGKK-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C19H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00346; CAS 55268-74-1; KEGG D00471; NIKKAJI J2.787A; PUBCHEM 7847537;
Comment: PrecursorMz=313.191056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 21
83.0845	139
105.0697	17
115.0544	13
117.0699	81
128.0617	35
129.0697	223
130.0656	60
131.0727	64
132.0807	999
133.0839	88
144.0806	71
145.088	55
146.0963	326
147.0996	35
155.0602	12
158.0963	66
173.107	15
174.091	717
175.0942	72
185.1068	15
203.1173	64

NAME: Crystal violet; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 408.220106
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [Cl-1]
INCHI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
INCHIKEY: InChIKey=ZXJXZNDDNMQXFV-UHFFFAOYSA-M
COLLISIONENERGY: 10
FORMULA: C25H30ClN3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00347; CAS 548-62-9; KEGG D01046; NIKKAJI J252.842H; PUBCHEM 7848109;
Comment: PrecursorMz=408.220106, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
372.2449	999
373.2478	303
374.2507	33

NAME: Crystal violet; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 408.220106
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [Cl-1]
INCHI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
INCHIKEY: InChIKey=ZXJXZNDDNMQXFV-UHFFFAOYSA-M
COLLISIONENERGY: 20
FORMULA: C25H30ClN3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00348; CAS 548-62-9; KEGG D01046; NIKKAJI J252.842H; PUBCHEM 7848109;
Comment: PrecursorMz=408.220106, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
372.2444	999
373.2473	319
374.2501	37

NAME: Crystal violet; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 408.220106
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [Cl-1]
INCHI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
INCHIKEY: InChIKey=ZXJXZNDDNMQXFV-UHFFFAOYSA-M
COLLISIONENERGY: 30
FORMULA: C25H30ClN3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00349; CAS 548-62-9; KEGG D01046; NIKKAJI J252.842H; PUBCHEM 7848109;
Comment: PrecursorMz=408.220106, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
356.2123	12
372.2443	999
373.2472	279
374.25	32

NAME: Crystal violet; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 408.220106
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [Cl-1]
INCHI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
INCHIKEY: InChIKey=ZXJXZNDDNMQXFV-UHFFFAOYSA-M
COLLISIONENERGY: 40
FORMULA: C25H30ClN3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00350; CAS 548-62-9; KEGG D01046; NIKKAJI J252.842H; PUBCHEM 7848109;
Comment: PrecursorMz=408.220106, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
251.1541	26
328.1933	18
356.2127	329
357.2171	92
358.2209	13
372.2443	999
373.2472	242
374.2501	27

NAME: Crystal violet; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 408.220106
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [Cl-1]
INCHI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
INCHIKEY: InChIKey=ZXJXZNDDNMQXFV-UHFFFAOYSA-M
COLLISIONENERGY: 50
FORMULA: C25H30ClN3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00351; CAS 548-62-9; KEGG D01046; NIKKAJI J252.842H; PUBCHEM 7848109;
Comment: PrecursorMz=408.220106, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 15
235.1231	17
236.1303	16
251.1545	37
284.1435	12
327.1855	13
328.1937	57
329.1989	20
340.1814	19
341.1875	10
356.2133	999
356.2566	16
357.2164	264
358.2196	30
372.2442	239
373.2473	56

NAME: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 357.163126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCN([H])c(c1)c(C(=O)2)c(Sc(c3)c(ccc3)2)c(CO)c1
INCHI: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIKEY: InChIKey=MFZWMTSUNYWVBU-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C20H24N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00352; CAS 3105-97-3; CHEMSPIDER 3508; KEGG D00541?; PUBCHEM 3634;
Comment: PrecursorMz=357.163126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
100.1123	34
357.1636	999
358.1665	174
359.162	37

NAME: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 357.163126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCN([H])c(c1)c(C(=O)2)c(Sc(c3)c(ccc3)2)c(CO)c1
INCHI: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIKEY: InChIKey=MFZWMTSUNYWVBU-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C20H24N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00353; CAS 3105-97-3; CHEMSPIDER 3508; KEGG D00541?; PUBCHEM 3634;
Comment: PrecursorMz=357.163126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
100.1124	999
101.1156	58
254.0633	107
255.0664	15
284.074	239
285.077	36
357.1635	650
358.1666	121
359.162	28

NAME: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 357.163126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCN([H])c(c1)c(C(=O)2)c(Sc(c3)c(ccc3)2)c(CO)c1
INCHI: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIKEY: InChIKey=MFZWMTSUNYWVBU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H24N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00354; CAS 3105-97-3; CHEMSPIDER 3508; KEGG D00541?; PUBCHEM 3634;
Comment: PrecursorMz=357.163126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
100.1122	999
101.1153	48
253.055	36
254.063	360
255.0661	53
256.0598	15
266.0631	77
267.0659	12
284.0736	141
285.0768	22

NAME: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 357.163126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCN([H])c(c1)c(C(=O)2)c(Sc(c3)c(ccc3)2)c(CO)c1
INCHI: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIKEY: InChIKey=MFZWMTSUNYWVBU-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C20H24N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00355; CAS 3105-97-3; CHEMSPIDER 3508; KEGG D00541?; PUBCHEM 3634;
Comment: PrecursorMz=357.163126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
100.1125	999
101.1155	46
137.0059	14
236.0524	20
242.063	18
252.0474	33
253.055	67
254.0631	424
255.0661	58
256.0599	17
266.0631	196
267.0661	29
284.0737	39

NAME: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 357.163126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCN([H])c(c1)c(C(=O)2)c(Sc(c3)c(ccc3)2)c(CO)c1
INCHI: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIKEY: InChIKey=MFZWMTSUNYWVBU-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C20H24N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00356; CAS 3105-97-3; CHEMSPIDER 3508; KEGG D00541?; PUBCHEM 3634;
Comment: PrecursorMz=357.163126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 25
100.1126	999
101.1157	68
137.006	61
184.0341	14
193.0885	22
212.0526	14
224.0525	22
225.0603	30
226.0447	33
236.0528	91
237.0573	16
238.0682	17
239.0397	25
242.0633	44
248.0529	17
249.0604	41
252.0478	170
253.0543	82
254.0634	358
255.0663	53
256.0602	16
264.0478	11
266.0636	279
267.0666	43
268.0605	12

NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1
INCHI: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3
INCHIKEY: InChIKey=KTVRYSLCSNORPS-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00357; CAS 166448-14-2; CHEMSPIDER 23133148;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
163.0387	76
203.0699	38
231.0647	11
271.0597	30
273.0755	999
274.0788	129
275.081	17

NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1
INCHI: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3
INCHIKEY: InChIKey=KTVRYSLCSNORPS-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00358; CAS 166448-14-2; CHEMSPIDER 23133148;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 17
147.0805	14
163.0391	999
164.0425	71
175.0752	38
185.0596	11
187.0749	12
203.0702	575
204.0735	56
213.0545	100
214.058	12
227.0701	26
231.065	56
255.065	113
256.0682	16
271.06	43
273.0757	298
274.0788	40

NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1
INCHI: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3
INCHIKEY: InChIKey=KTVRYSLCSNORPS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00359; CAS 166448-14-2; CHEMSPIDER 23133148;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 31
119.0491	20
135.0443	121
147.0806	105
159.0805	12
160.0519	24
161.0595	14
163.0391	999
164.0425	81
170.0364	14
171.0804	23
173.0597	13
174.0671	14
175.0754	128
176.0788	13
184.052	19
185.0596	162
186.0634	18
187.075	10
198.031	17
199.0754	14
201.0546	17
202.0623	38
203.0702	441
204.0734	48
212.0466	13
213.0546	196
214.058	25
227.0703	26
229.0493	16
231.065	15
255.0652	65

NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1
INCHI: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3
INCHIKEY: InChIKey=KTVRYSLCSNORPS-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00360; CAS 166448-14-2; CHEMSPIDER 23133148;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 58
91.0542	21
92.0257	24
105.045	25
107.0491	43
114.0466	11
115.0541	34
116.0615	15
117.0697	26
119.049	126
120.0532	12
121.0646	14
127.0544	13
128.062	59
129.069	18
131.0492	53
132.0568	45
133.0643	15
135.0441	650
136.0474	51
142.0414	110
143.0468	13
144.0568	49
145.0646	55
146.0719	24
147.0804	212
148.0837	18
155.0602	31
156.0571	76
157.0647	132
158.0706	20
159.0439	22
160.0518	78
161.0589	31
163.039	999
164.0422	90
168.057	17
169.028	20
170.0361	198
171.0804	62
173.0595	39
174.0671	56
175.0751	150
176.0786	13
183.0439	25
184.0518	108
185.0595	556
186.0631	61
187.0388	12
198.0307	79
199.0754	11
201.0544	36
202.0614	30
203.07	158
204.0734	17
212.0466	31
213.0542	159
214.0581	21
227.0703	15

NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1
INCHI: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3
INCHIKEY: InChIKey=KTVRYSLCSNORPS-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00361; CAS 166448-14-2; CHEMSPIDER 23133148;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 66
91.0541	66
92.0257	105
95.0492	28
102.0462	23
103.0541	49
104.0614	22
105.0451	103
107.0494	120
113.039	41
114.0466	144
115.0544	206
116.062	74
117.0696	58
119.0495	408
120.0211	51
121.0651	34
125.0599	24
126.047	37
127.0546	87
128.0623	301
129.0675	40
130.0414	42
131.0496	284
132.057	163
133.0643	38
135.0445	999
136.0479	83
139.0545	20
140.0622	26
141.0338	142
142.0416	663
143.0456	67
144.0571	87
145.0648	166
146.072	52
147.0807	140
148.0522	51
155.0607	137
156.0574	321
157.0649	430
158.0698	55
159.0442	64
160.0522	125
161.0586	26
163.0393	551
164.0427	43
168.0573	27
169.0288	78
170.0364	503
171.0409	63
173.06	56
174.0674	55
175.0754	53
176.0474	21
183.0441	168
184.0516	149
185.0598	507
186.0636	59
187.0385	22
197.0236	17
198.0311	68
201.0548	77
202.0598	15
203.0701	21
212.0467	19
213.0545	54

NAME: N,N-Diethyl-4-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)ccc(c1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=HCJXEOFLVIFFDG-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00367; CAS 7465-86-3; CHEMSPIDER 201668;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
135.0441	132
208.133	999
209.1361	105

NAME: N,N-Diethyl-4-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)ccc(c1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=HCJXEOFLVIFFDG-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00368; CAS 7465-86-3; CHEMSPIDER 201668;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
100.0758	17
135.0442	999
136.0475	69
208.1331	136
209.1363	16

NAME: N,N-Diethyl-4-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)ccc(c1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=HCJXEOFLVIFFDG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00369; CAS 7465-86-3; CHEMSPIDER 201668;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
105.0448	11
107.0491	13
125.0599	20
135.0444	999
136.0476	65

NAME: N,N-Diethyl-4-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)ccc(c1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=HCJXEOFLVIFFDG-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00370; CAS 7465-86-3; CHEMSPIDER 201668;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 9
77.0375	13
92.0257	70
95.0491	22
105.045	136
107.0493	57
125.06	80
134.0602	13
135.0445	999
136.0478	74

NAME: N,N-Diethyl-4-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)ccc(c1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=HCJXEOFLVIFFDG-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00371; CAS 7465-86-3; CHEMSPIDER 201668;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
77.0372	67
79.0526	14
92.0259	519
93.0288	39
95.0492	164
96.0523	15
105.0451	761
106.0483	33
107.0494	127
119.0369	35
125.06	196
134.0602	59
135.0446	999
136.0479	78

NAME: N,N-Diethyl-3,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cc(OC)c(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=ZQTJMIZZICSOBJ-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00372; CAS 70946-18-8; CHEMSPIDER 687251;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
165.0548	82
238.144	999
239.1471	106
240.1494	10

NAME: N,N-Diethyl-3,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cc(OC)c(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=ZQTJMIZZICSOBJ-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00373; CAS 70946-18-8; CHEMSPIDER 687251;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
100.076	94
165.055	999
166.0582	83
238.1441	229
239.1472	28

NAME: N,N-Diethyl-3,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cc(OC)c(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=ZQTJMIZZICSOBJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00374; CAS 70946-18-8; CHEMSPIDER 687251;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
100.0757	40
109.0648	14
122.0363	23
137.0597	75
155.0703	33
165.0547	999
166.058	72

NAME: N,N-Diethyl-3,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cc(OC)c(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=ZQTJMIZZICSOBJ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00375; CAS 70946-18-8; CHEMSPIDER 687251;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
79.0532	12
92.0257	15
94.0415	72
95.0482	16
100.076	32
105.0449	84
107.0129	17
109.065	117
121.0286	56
122.0365	273
123.04	19
135.0443	19
137.0598	295
138.0633	23
149.0235	21
155.0704	120
165.0549	999
166.0582	89

NAME: N,N-Diethyl-3,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cc(OC)c(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=ZQTJMIZZICSOBJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00376; CAS 70946-18-8; CHEMSPIDER 687251;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 27
77.0368	49
79.0527	40
92.0255	126
93.0309	25
94.0413	406
95.0482	98
100.0752	22
105.045	550
106.0475	30
107.0129	324
108.0565	39
109.065	288
110.0684	22
120.021	59
121.0287	682
122.0364	999
123.0403	81
124.0524	40
135.0445	107
137.0599	293
138.0636	25
148.0393	41
149.0236	105
155.0705	134
164.071	29
165.055	609
166.0587	55

NAME: N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=YYTOWTFIPGDNDQ-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00377; CAS 62924-93-0; CHEMSPIDER 582649;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
135.044	43
208.1331	999
209.1362	97

NAME: N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=YYTOWTFIPGDNDQ-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00378; CAS 62924-93-0; CHEMSPIDER 582649;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
100.0756	40
107.0492	11
125.0597	14
135.0443	999
136.0476	69
208.1334	477
209.1366	49

NAME: N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=YYTOWTFIPGDNDQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00379; CAS 62924-93-0; CHEMSPIDER 582649;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 9
100.0756	18
105.0449	24
107.0492	98
125.0598	150
126.0632	10
134.0601	15
135.0443	999
136.0477	67
208.1328	17

NAME: N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=YYTOWTFIPGDNDQ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00380; CAS 62924-93-0; CHEMSPIDER 582649;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
77.0372	32
79.0536	12
92.0256	278
93.0293	20
94.0412	13
95.049	85
100.0756	12
105.0448	416
106.0481	27
107.0493	389
108.0529	35
109.0652	16
119.0369	16
125.0601	552
126.0633	38
134.0604	125
135.045	999
136.0486	83

NAME: N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(=O)N(CC)CC
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=YYTOWTFIPGDNDQ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00381; CAS 62924-93-0; CHEMSPIDER 582649;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 16
77.0369	88
91.0416	23
92.0258	999
93.0291	69
94.0413	66
95.049	261
105.0448	920
106.0481	57
107.0492	280
108.0534	26
119.0369	82
125.0599	452
126.063	30
134.0602	203
135.0555	724
136.0586	52

NAME: N,N-Diethyl-2,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)cc(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=FUTVQQSUNQOZSN-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00382; CAS 142601-55-6; CHEMSPIDER 554353;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
165.0548	153
166.0582	12
238.1442	999
239.1473	114
240.1495	11

NAME: N,N-Diethyl-2,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)cc(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=FUTVQQSUNQOZSN-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00383; CAS 142601-55-6; CHEMSPIDER 554353;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
100.0757	20
165.0551	999
166.0583	67
238.1442	115
239.1474	13

NAME: N,N-Diethyl-2,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)cc(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=FUTVQQSUNQOZSN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00384; CAS 142601-55-6; CHEMSPIDER 554353;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
122.0365	13
165.0549	999
166.0581	63

NAME: N,N-Diethyl-2,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)cc(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=FUTVQQSUNQOZSN-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00385; CAS 142601-55-6; CHEMSPIDER 554353;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
105.045	15
107.0129	15
109.0651	23
122.0367	209
123.0399	13
125.06	10
135.0445	78
137.0598	11
150.0314	89
151.0373	11
165.0549	999
166.0582	71
168.0418	34

NAME: N,N-Diethyl-2,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 238.143766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)cc(OC)c1
INCHI: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3
INCHIKEY: InChIKey=FUTVQQSUNQOZSN-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00386; CAS 142601-55-6; CHEMSPIDER 554353;
Comment: PrecursorMz=238.143766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 19
92.0258	52
94.0413	32
95.049	23
105.045	61
107.013	280
108.0168	16
109.065	36
120.0208	20
122.0365	999
123.0399	60
125.06	20
135.0443	175
136.0477	13
137.0599	16
150.0311	157
151.0379	42
165.0546	565
166.0579	45
168.0417	69

NAME: 2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)scc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=QERYCTSHXKAMIS-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00387; CAS 527-72-0; CHEMSPIDER 10250; PUBCHEM 10700;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 9
85.0109	571
86.0138	30
87.0067	24
110.9902	108
128.097	28
129.0006	999
130.0035	56
130.9965	40
132.1018	12

NAME: 2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)scc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=QERYCTSHXKAMIS-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00388; CAS 527-72-0; CHEMSPIDER 10250; PUBCHEM 10700;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
82.9955	11
85.0109	999
86.0137	47
87.0067	44
104.0621	22
106.0651	29
110.9901	549
111.993	30
112.9857	20
117.07	31
119.073	22
129.0005	87
134.0965	14

NAME: 2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)scc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=QERYCTSHXKAMIS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00389; CAS 527-72-0; CHEMSPIDER 10250; PUBCHEM 10700;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
82.9954	110
85.0108	753
86.0138	35
87.0067	46
91.054	31
103.0542	39
104.0614	24
106.0652	43
110.9901	999
111.9928	64
112.9858	45
115.0544	29
117.0697	43
118.0649	18
119.0729	24

NAME: 2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)scc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=QERYCTSHXKAMIS-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00390; CAS 527-72-0; CHEMSPIDER 10250; PUBCHEM 10700;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
82.9953	264
84.0023	40
85.0109	522
91.0545	110
103.0545	91
106.065	51
110.9902	999
111.9931	72
115.0542	118
117.0701	52

NAME: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)csc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00391; CAS 88-13-1; CHEMSPIDER 6652; PUBCHEM 6918;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
85.0112	828
86.0144	45
87.007	40
110.9901	49
128.0973	43
129.0007	999
130.0036	63
130.9965	41
132.1019	19
147.0114	10

NAME: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)csc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00392; CAS 88-13-1; CHEMSPIDER 6652; PUBCHEM 6918;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
85.0108	999
86.0138	48
87.0066	45
104.0622	23
106.0652	25
110.9902	294
111.993	16
112.9862	12
117.07	31
119.0732	21
129.0005	72
134.0968	12

NAME: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)csc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00393; CAS 88-13-1; CHEMSPIDER 6652; PUBCHEM 6918;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
82.9956	98
85.0111	999
86.0142	66
87.0072	47
91.0545	28
103.0545	45
104.0625	33
106.0653	43
110.9904	642
111.9936	44
112.9862	26
115.0551	22
117.0699	62
118.0654	24
119.0732	24

NAME: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 129.000476
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)csc1
INCHI: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIKEY: InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H4O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00394; CAS 88-13-1; CHEMSPIDER 6652; PUBCHEM 6918;
Comment: PrecursorMz=129.000476, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 7
82.9954	412
85.011	999
91.0547	200
103.0543	83
106.0655	85
110.9904	990
115.0547	114

NAME: Rebemide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 178.122636
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cccc1
INCHI: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
INCHIKEY: InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C11H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00395; CAS 1696-17-9; CHEMSPIDER 14786; PUBCHEM 15542;
Comment: PrecursorMz=178.122636, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
105.0334	50
178.1226	999
179.1258	96

NAME: Rebemide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 178.122636
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cccc1
INCHI: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
INCHIKEY: InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C11H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00396; CAS 1696-17-9; CHEMSPIDER 14786; PUBCHEM 15542;
Comment: PrecursorMz=178.122636, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
100.0755	26
105.0335	999
106.0368	73
178.1224	503
179.1256	58

NAME: Rebemide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 178.122636
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cccc1
INCHI: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
INCHIKEY: InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00397; CAS 1696-17-9; CHEMSPIDER 14786; PUBCHEM 15542;
Comment: PrecursorMz=178.122636, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
77.0375	12
95.0491	36
100.0755	10
104.0496	38
105.0338	999
106.0371	75
178.1226	24

NAME: Rebemide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 178.122636
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cccc1
INCHI: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
INCHIKEY: InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00398; CAS 1696-17-9; CHEMSPIDER 14786; PUBCHEM 15542;
Comment: PrecursorMz=178.122636, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 5
77.0372	65
95.0489	167
104.0494	139
105.0344	999
106.0379	76

NAME: Rebemide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 178.122636
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)cccc1
INCHI: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
INCHIKEY: InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00399; CAS 1696-17-9; CHEMSPIDER 14786; PUBCHEM 15542;
Comment: PrecursorMz=178.122636, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
77.0372	105
95.0491	264
96.0527	22
104.0497	168
105.045	999
106.0476	65

NAME: N,N-Diethyl-2-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)ccc1
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=ZFIIUAIWXACNKN-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00400; CAS 51674-10-3; CHEMSPIDER 307843; PUBCHEM 346975;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
135.0441	235
136.0473	16
208.133	999
209.1362	93

NAME: N,N-Diethyl-2-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)ccc1
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=ZFIIUAIWXACNKN-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00401; CAS 51674-10-3; CHEMSPIDER 307843; PUBCHEM 346975;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
135.0443	999
136.0474	67
208.1331	61

NAME: N,N-Diethyl-2-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)ccc1
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=ZFIIUAIWXACNKN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00402; CAS 51674-10-3; CHEMSPIDER 307843; PUBCHEM 346975;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
105.0449	18
135.0445	999
136.0477	62

NAME: N,N-Diethyl-2-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)ccc1
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=ZFIIUAIWXACNKN-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00403; CAS 51674-10-3; CHEMSPIDER 307843; PUBCHEM 346975;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
77.0373	12
92.0258	45
95.0491	30
105.045	126
107.0492	12
120.0208	41
121.0282	19
135.0444	999
136.0477	68
138.0314	14

NAME: N,N-Diethyl-2-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 208.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)c(OC)ccc1
INCHI: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3
INCHIKEY: InChIKey=ZFIIUAIWXACNKN-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00404; CAS 51674-10-3; CHEMSPIDER 307843; PUBCHEM 346975;
Comment: PrecursorMz=208.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
77.037	71
92.0256	536
93.029	45
95.049	184
96.0526	17
105.0449	711
106.0481	44
107.0491	42
119.0368	15
120.0207	174
121.0284	113
135.0442	999
136.0476	73
138.0313	62

NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 194.117556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)ccc(O)c1
INCHI: InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3
INCHIKEY: InChIKey=WLRVSRJKZYZCJY-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C11H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00405; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154;
Comment: PrecursorMz=194.117556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
121.0284	78
194.1176	999
195.1207	111

NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 194.117556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)ccc(O)c1
INCHI: InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3
INCHIKEY: InChIKey=WLRVSRJKZYZCJY-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C11H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00406; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154;
Comment: PrecursorMz=194.117556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
100.0753	19
121.0284	999
122.0316	69
194.1171	219
195.1204	25

NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 194.117556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)ccc(O)c1
INCHI: InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3
INCHIKEY: InChIKey=WLRVSRJKZYZCJY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00407; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154;
Comment: PrecursorMz=194.117556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
111.0442	18
121.0287	999
122.032	61

NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 194.117556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)ccc(O)c1
INCHI: InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3
INCHIKEY: InChIKey=WLRVSRJKZYZCJY-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00408; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154;
Comment: PrecursorMz=194.117556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 5
93.0333	37
111.0443	79
120.0447	28
121.029	999
122.0326	61

NAME: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 194.117556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)C(=O)c(c1)ccc(O)c1
INCHI: InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3
INCHIKEY: InChIKey=WLRVSRJKZYZCJY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00409; CAS 79119-31-6; CHEMSPIDER 440205; PUBCHEM 504154;
Comment: PrecursorMz=194.117556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
93.0332	73
111.0442	178
112.0481	12
120.0446	73
121.0398	999
122.0425	55

NAME: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 283.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2
INCHI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
INCHIKEY: InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N
COLLISIONENERGY: 10
FORMULA: C15H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00415; CAS 63968-64-9; CHEBI 223316; KEGG C09538; KNAPSACK C00003359; NIKKAJI J86.051D; PUBCHEM 11729;
Comment: PrecursorMz=283.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 48
121.1019	12
123.0814	15
125.0971	95
131.0861	10
133.1025	11
145.1021	13
149.0969	28
151.1122	18
157.0867	38
159.0657	42
159.1175	29
161.0964	12
163.1125	28
165.0909	16
167.1069	20
173.0965	62
177.1277	63
179.1068	26
181.1224	38
187.1124	26
189.0913	35
191.143	101
192.1462	11
195.1028	20
201.1276	138
202.1312	21
203.1428	20
205.1226	152
206.1259	22
207.1016	36
209.1537	56
219.1381	353
220.1414	42
221.153	14
223.133	144
224.1365	22
229.1225	120
230.1258	21
237.1488	239
238.1524	32
247.1331	680
248.1363	85
249.1398	12
265.1437	999
266.1469	141
267.1501	19
283.1543	481
284.1578	68

NAME: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 283.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2
INCHI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
INCHIKEY: InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N
COLLISIONENERGY: 20
FORMULA: C15H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00416; CAS 63968-64-9; CHEBI 223316; KEGG C09538; KNAPSACK C00003359; NIKKAJI J86.051D; PUBCHEM 11729;
Comment: PrecursorMz=283.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 82
95.0866	43
99.0454	41
105.071	78
107.0862	66
109.0652	40
111.081	31
113.0598	28
119.0861	121
121.1019	163
123.0812	236
125.0969	66
131.0861	134
133.1018	196
135.1174	102
137.0971	50
139.0764	60
141.0551	45
143.0852	69
145.1015	263
146.1053	30
147.081	96
149.0965	318
150.0999	28
151.112	168
153.0551	24
157.0878	48
159.1172	358
160.1208	45
161.0962	430
162.0993	45
163.1119	289
164.1154	29
165.0908	117
167.1065	116
169.0863	37
171.0803	79
173.0961	400
174.1004	56
175.1113	42
177.1273	421
178.1305	40
179.1064	258
180.11	31
181.1221	244
182.1255	32
183.1163	79
185.1319	19
187.1117	214
188.1154	26
189.0909	429
190.0943	57
191.1429	444
192.1461	61
193.1206	17
195.1014	151
196.1051	21
201.1272	680
202.1306	88
203.1421	61
205.122	404
206.1258	52
207.1014	342
208.1048	37
209.1532	106
211.1116	80
219.1377	999
220.1411	135
221.1498	12
223.1327	148
224.1356	19
225.1108	14
229.122	296
230.1251	42
235.1336	23
237.1483	194
238.1515	26
247.1326	574
248.1355	72
249.138	13
265.143	351
266.1466	51
283.1549	14

NAME: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 283.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2
INCHI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
INCHIKEY: InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N
COLLISIONENERGY: 30
FORMULA: C15H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00417; CAS 63968-64-9; CHEBI 223316; KEGG C09538; KNAPSACK C00003359; NIKKAJI J86.051D; PUBCHEM 11729;
Comment: PrecursorMz=283.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 91
93.0702	113
95.0494	142
97.0651	51
99.0444	55
105.0707	264
107.086	211
109.0655	130
111.0449	156
113.06	35
117.0705	79
119.0862	347
120.0902	38
121.1017	362
123.0812	449
124.0846	40
125.0604	75
131.0859	499
132.0899	49
133.1017	633
134.1048	62
135.0809	307
136.0855	31
137.0964	109
139.1121	90
141.0556	31
143.086	277
144.0919	72
145.1015	566
146.1055	64
147.0809	205
148.087	40
149.0964	587
150.1001	59
151.1118	270
152.1141	30
153.0912	34
155.0854	64
157.1017	77
158.1089	72
159.1169	538
160.1206	76
161.0962	999
162.0999	118
163.1119	300
164.1154	23
165.0915	127
167.1068	140
168.0934	69
169.1004	32
171.0807	185
172.0872	77
173.0958	392
174.1012	60
175.1113	54
177.1272	389
178.131	51
179.1059	203
180.1102	21
181.1219	72
182.1253	16
183.1167	108
184.12	19
185.0968	14
186.1038	57
187.1113	138
188.1153	17
189.0908	421
190.0952	45
191.143	194
192.1113	29
193.1025	19
195.1014	102
196.0884	40
201.1268	312
202.1304	38
203.1416	21
204.1137	18
205.122	159
206.1257	16
207.101	189
208.105	33
209.1526	21
211.1111	50
218.1306	13
219.1374	199
220.1411	27
223.1321	28
229.1212	95
237.1482	17
247.1315	98
265.1423	54

NAME: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 283.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2
INCHI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
INCHIKEY: InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N
COLLISIONENERGY: 40
FORMULA: C15H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00418; CAS 63968-64-9; CHEBI 223316; KEGG C09538; KNAPSACK C00003359; NIKKAJI J86.051D; PUBCHEM 11729;
Comment: PrecursorMz=283.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 84
91.0541	128
93.0696	294
95.0855	308
97.0653	66
105.0702	591
106.074	82
107.0861	412
109.0654	270
111.0448	289
115.0553	70
116.0623	66
117.0704	220
118.076	45
119.0862	724
120.0902	61
121.0653	526
122.0698	61
123.0811	591
125.0603	104
128.0621	208
129.0704	228
130.0777	149
131.0861	904
132.0899	89
133.1018	999
134.1053	93
135.0808	460
136.085	45
137.06	129
139.1117	71
141.0697	71
142.0775	97
143.0858	574
144.0929	220
145.1014	669
146.0729	157
147.0806	257
148.0874	96
149.0964	537
150.1	67
151.1119	249
153.0704	71
154.0778	39
155.0857	124
156.0936	45
157.1014	71
158.0728	178
159.1167	398
160.1205	63
161.0963	972
162.1006	128
163.1116	135
164.0825	44
165.0907	82
167.1066	62
168.0936	112
169.0989	43
171.0807	214
172.0879	164
173.096	278
174.0677	61
175.1114	39
177.0907	162
178.0952	29
179.1067	82
183.1167	45
185.0964	21
186.1043	77
187.1111	58
189.091	202
190.0963	36
191.1067	63
193.1014	20
195.1009	22
196.0873	39
201.1272	95
202.1302	20
203.1069	21
204.1128	19
205.1229	30
207.1021	58
219.1375	37
229.1218	23
247.1337	26

NAME: Artemisinin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 283.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2
INCHI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
INCHIKEY: InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N
COLLISIONENERGY: 50
FORMULA: C15H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00419; CAS 63968-64-9; CHEBI 223316; KEGG C09538; KNAPSACK C00003359; NIKKAJI J86.051D; PUBCHEM 11729;
Comment: PrecursorMz=283.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 73
81.0676	42
91.0539	212
92.0574	38
93.0701	284
94.0735	32
95.0859	209
97.0646	32
99.0435	32
103.0548	72
105.0703	999
106.074	88
107.0863	287
108.057	28
109.0651	183
111.0446	226
115.0544	174
116.0621	73
117.0704	268
118.0763	70
119.086	391
120.0891	39
121.0653	356
122.0713	33
123.0811	215
125.0602	33
128.0625	366
129.0702	353
130.0778	183
131.086	521
132.0893	46
133.1019	325
134.071	44
135.0808	208
136.0853	26
137.0602	81
141.0703	77
142.0776	71
143.0858	379
144.0929	156
145.101	191
146.0726	133
147.0805	140
148.0873	38
149.0964	124
150.1003	24
151.0761	58
153.0693	92
154.0782	35
155.0856	66
156.0928	30
157.0644	47
158.0732	141
158.1091	46
159.0808	165
160.0845	27
161.0962	231
162.102	34
163.0762	46
167.0861	31
168.0929	45
169.0766	24
171.0808	91
172.0878	69
173.0961	53
174.067	33
175.1128	27
177.0918	35
179.1062	17
181.0642	28
185.0957	26
186.1044	21
189.0913	45
201.1282	16

NAME: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 375.107446
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
INCHI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
INCHIKEY: InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C19H18O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00420; CAS 479-91-4; CHEMSPIDER 4474632; PUBCHEM 5315263;
Comment: PrecursorMz=375.107446, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
375.1081	999
376.1113	160
377.1134	25

NAME: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 375.107446
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
INCHI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
INCHIKEY: InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C19H18O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00421; CAS 479-91-4; CHEMSPIDER 4474632; PUBCHEM 5315263;
Comment: PrecursorMz=375.107446, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
342.0736	13
360.084	30
375.108	999
376.1112	174
377.1133	28

NAME: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 375.107446
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
INCHI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
INCHIKEY: InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H18O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00422; CAS 479-91-4; CHEMSPIDER 4474632; PUBCHEM 5315263;
Comment: PrecursorMz=375.107446, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 21
299.0548	55
311.0549	80
312.0593	15
314.0782	48
317.0655	166
318.069	24
325.0705	33
327.0498	46
330.073	13
331.0805	10
341.0656	27
342.0734	351
343.0777	68
345.0606	127
346.0639	20
359.0763	275
360.0836	309
361.0868	46
375.1078	999
376.111	165
377.1132	27

NAME: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 375.107446
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
INCHI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
INCHIKEY: InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C19H18O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00423; CAS 479-91-4; CHEMSPIDER 4474632; PUBCHEM 5315263;
Comment: PrecursorMz=375.107446, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 46
151.039	22
183.0284	13
217.0495	24
243.0649	12
261.0754	12
269.0445	15
271.06	98
272.0635	14
274.047	17
283.0599	78
284.0667	37
285.0747	34
289.0704	26
296.0677	14
297.0755	37
299.0551	499
300.0588	68
301.0657	14
302.042	41
311.0549	156
312.06	37
313.0702	57
314.0781	87
315.0821	15
316.0577	13
317.0657	999
318.069	126
319.0709	19
325.0707	68
326.0742	12
327.0499	205
328.0539	33
329.0648	30
330.0726	28
331.0808	35
341.0657	87
342.0732	219
343.079	68
344.0528	38
345.0605	295
346.0638	43
359.0763	546
360.0818	159
361.085	24
375.1074	79
376.1111	15

NAME: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 375.107446
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
INCHI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
INCHIKEY: InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H18O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00424; CAS 479-91-4; CHEMSPIDER 4474632; PUBCHEM 5315263;
Comment: PrecursorMz=375.107446, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 96
136.0157	23
137.0598	20
148.0518	14
149.0597	19
151.0391	88
153.0182	19
161.0596	20
163.0388	13
175.0388	15
177.0546	23
179.0334	14
181.0129	12
182.0207	18
183.0285	33
185.0597	19
189.0542	17
197.059	14
200.0463	17
201.0545	38
203.0336	21
211.0391	14
212.0464	44
213.0534	26
215.0699	28
217.0493	98
218.0545	15
225.0543	19
226.0619	34
227.069	18
228.0416	61
229.0487	46
233.0802	13
239.0337	13
240.0413	23
241.0492	58
242.0564	35
243.0648	63
245.0439	16
246.0519	26
253.0494	27
254.0566	24
255.0644	19
256.0365	185
257.0429	65
258.0495	14
259.0236	77
260.027	11
261.0755	71
269.0443	94
270.0507	37
271.06	408
272.0634	60
273.0392	22
274.047	252
275.0509	36
281.0442	19
282.0516	18
283.0599	187
284.0315	249
285.075	63
286.046	25
287.0188	39
288.0618	18
289.0705	78
290.074	11
297.0755	80
298.0464	48
299.055	623
300.0589	98
301.0343	35
302.042	246
303.0455	39
311.0548	71
312.0265	96
313.0704	91
314.0762	26
315.0493	19
316.0576	67
317.0656	999
318.0688	137
319.0705	22
325.0709	29
326.0418	25
327.0498	128
328.055	34
329.065	42
330.0368	55
331.0808	26
341.0656	57
342.072	24
343.0803	22
344.0526	134
345.0598	132
346.063	21
359.0761	210
360.08	40

NAME: Colchicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.175466
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1
INCHI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
INCHIKEY: InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N
COLLISIONENERGY: 10
FORMULA: C22H25NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00425; CAS 64-86-8; CHEBI 27882; KEGG C07592; KNAPSACK C00002327; NIKKAJI J9.267C; PUBCHEM 9794;
Comment: PrecursorMz=400.175466, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
400.1762	999
401.1792	186
402.1817	28

NAME: Colchicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.175466
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1
INCHI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
INCHIKEY: InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N
COLLISIONENERGY: 20
FORMULA: C22H25NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00426; CAS 64-86-8; CHEBI 27882; KEGG C07592; KNAPSACK C00002327; NIKKAJI J9.267C; PUBCHEM 9794;
Comment: PrecursorMz=400.175466, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
341.1381	22
358.1647	36
382.1645	16
400.1755	999
401.1786	185
402.1811	27

NAME: Colchicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.175466
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1
INCHI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
INCHIKEY: InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N
COLLISIONENERGY: 30
FORMULA: C22H25NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00427; CAS 64-86-8; CHEBI 27882; KEGG C07592; KNAPSACK C00002327; NIKKAJI J9.267C; PUBCHEM 9794;
Comment: PrecursorMz=400.175466, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 59
181.0859	21
234.1124	43
266.0935	12
267.1013	27
268.1073	14
277.0858	16
278.093	37
279.0994	16
281.1171	53
282.1248	209
283.1285	39
284.1036	18
285.1119	97
286.1166	23
294.0887	26
295.0964	46
296.0973	12
297.1355	15
298.1198	79
299.1254	32
300.1285	13
301.1071	11
302.1148	25
308.1278	18
309.1121	98
310.1196	307
311.1207	62
312.1233	19
313.1435	109
314.1441	21
315.1207	13
316.1543	37
323.1273	12
324.1234	18
325.1305	28
326.1386	206
327.1431	44
328.1187	40
329.1263	23
330.1337	23
339.1464	27
340.1542	91
341.1386	283
342.1393	58
343.1416	47
350.1387	12
352.1185	12
354.1699	19
357.1571	17
358.1652	597
359.1683	103
360.1708	13
367.1415	39
368.1484	33
382.1652	131
383.1681	28
400.1759	999
401.1792	209
402.1817	34

NAME: Colchicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.175466
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1
INCHI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
INCHIKEY: InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N
COLLISIONENERGY: 40
FORMULA: C22H25NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00428; CAS 64-86-8; CHEBI 27882; KEGG C07592; KNAPSACK C00002327; NIKKAJI J9.267C; PUBCHEM 9794;
Comment: PrecursorMz=400.175466, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 164
137.0598	85
138.0558	16
145.0648	19
150.0551	21
151.0753	37
152.0708	65
160.0755	18
161.0598	13
163.0753	15
165.0784	67
166.063	13
167.0701	16
173.0597	25
175.0632	23
176.0706	51
177.0547	19
178.0622	17
179.0701	36
181.0858	181
182.0895	19
188.0817	26
190.0856	29
191.0705	28
192.0663	17
193.073	29
194.0934	20
195.0805	19
202.086	17
203.0937	63
204.0658	29
205.0852	35
206.0803	30
207.1012	91
208.0874	16
209.0952	19
211.0754	22
212.0826	15
218.0797	14
219.0879	50
220.0944	35
221.0962	29
222.1095	16
223.0751	43
224.0824	40
225.0903	42
226.0981	42
227.0702	45
231.1011	19
234.1122	151
235.0753	93
235.1164	26
236.0814	42
237.0903	64
238.0973	54
239.1062	131
240.0779	45
241.0855	68
242.0932	97
243.0981	24
245.1046	17
246.1112	16
247.0755	27
248.0828	40
249.0905	73
250.0975	93
251.0704	137
252.0776	90
253.085	74
254.0924	68
255.1011	141
256.107	57
257.116	39
258.0884	50
259.0935	16
262.0627	17
263.0704	95
264.1015	50
265.0858	129
266.0931	159
267.1013	608
268.104	173
269.0806	91
270.0881	193
271.095	87
272.1019	30
273.1118	50
276.0782	22
277.0855	82
278.0928	221
279.0657	153
280.0987	129
281.1166	259
282.1244	999
283.0966	490
284.1022	170
285.1118	523
286.1136	117
287.0914	152
288.0958	27
291.0999	13
292.0981	68
293.0813	104
294.0886	190
295.0964	795
296.0951	227
297.1106	108
298.1195	396
299.1218	130
300.1233	305
301.1298	149
302.1147	116
303.1188	24
306.1127	28
307.1195	36
308.128	127
309.1116	270
310.1188	980
311.0917	738
312.1226	155
313.1429	155
314.1038	134
315.1102	61
316.1538	97
317.1573	15
320.0921	18
321.0996	21
322.1435	16
323.1192	33
324.1231	254
325.1293	126
326.1152	446
327.1437	113
328.1181	470
329.1238	131
330.1322	54
334.1068	16
335.1136	15
336.1226	38
337.0949	12
338.1386	44
339.1462	136
340.1538	196
341.1385	279
342.1347	287
343.1405	191
344.1433	31
350.1383	19
351.1454	14
352.1182	80
353.122	20
354.1698	34
357.1568	24
358.165	475
359.1683	86
360.1712	14
366.1335	30
367.1411	76
368.1461	25
370.1284	11
382.1652	67
383.1686	16
384.145	27
400.1756	128
401.1786	31

NAME: Colchicine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.175466
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1
INCHI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
INCHIKEY: InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N
COLLISIONENERGY: 50
FORMULA: C22H25NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00429; CAS 64-86-8; CHEBI 27882; KEGG C07592; KNAPSACK C00002327; NIKKAJI J9.267C; PUBCHEM 9794;
Comment: PrecursorMz=400.175466, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 163
119.0494	16
133.0527	48
137.06	116
138.0572	16
145.0649	31
146.061	17
147.0445	19
148.0523	25
150.0555	71
151.0754	36
152.0708	56
158.0607	18
160.0759	32
161.06	29
163.0752	24
164.0706	17
165.0775	60
166.0626	24
167.0856	26
173.0598	23
174.0673	18
175.0637	30
176.071	112
177.0549	38
178.0779	24
179.0703	65
181.086	171
182.0723	25
183.0802	28
188.071	51
189.0727	20
190.0848	30
191.0704	47
192.0658	51
193.0671	25
194.0731	36
195.0802	109
196.0869	52
197.0595	36
198.0669	30
199.0751	56
203.0937	66
204.0657	56
205.0666	54
206.0744	62
207.0805	129
208.0866	57
209.0955	78
210.0672	51
211.0751	105
212.0823	80
213.0891	39
215.07	21
217.0654	20
218.0775	24
219.0826	58
220.0897	44
221.0954	59
222.0675	51
223.0751	194
224.0826	193
225.0895	114
226.0968	62
227.0702	212
228.0752	43
229.085	26
233.0597	46
234.0674	61
234.1121	44
235.0753	254
236.0816	142
237.0903	212
238.0961	90
239.1062	310
240.078	188
241.0854	219
242.0922	134
243.0652	54
244.0722	23
247.0755	51
248.0819	62
249.0902	109
250.0916	91
251.0705	387
252.0775	324
253.0842	172
254.09	86
255.1011	266
256.071	73
257.0802	55
258.088	39
259.0957	31
262.0864	35
263.0701	176
264.1017	105
265.0856	269
266.0922	192
267.1014	999
268.0999	300
269.0805	196
270.088	208
271.094	97
272.0949	39
273.1111	30
276.1014	28
277.0851	76
278.0862	105
279.0655	220
280.0975	186
281.1143	104
282.1213	272
283.0966	601
284.0988	154
285.1104	196
286.1085	151
287.0914	180
288.0956	31
291.0927	18
292.0972	93
293.0811	135
294.1121	173
295.0963	719
296.0943	263
297.108	84
298.1178	106
299.1171	83
300.1231	425
301.1285	122
302.1153	34
306.1124	37
307.1194	21
308.1281	84
309.1049	65
310.1108	244
311.0916	547
312.1226	117
313.0973	60
314.1026	131
315.1077	34
316.1529	13
320.0917	23
321.0994	24
322.1066	16
323.1148	27
324.123	200
325.1078	83
326.114	83
327.1136	33
328.1182	204
329.1227	49
334.1073	13
336.1233	19
337.0945	14
338.1389	30
339.1461	43
340.1529	29
341.1379	21
342.134	129
343.1395	52
351.1102	15
352.1174	27
358.1653	22
366.134	13

NAME: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 589.191566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(C(c(c7)cc(OC)c(O)c7OC)4)(c5)c(cc(O6)c5OC6)C(C(C43[H])([H])COC(=O)3)OC(O1)C(C(O)C(O2)([H])C1(COC(C)2)[H])O
INCHI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
INCHIKEY: InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N
COLLISIONENERGY: 10
FORMULA: C29H32O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00430; CAS 33419-42-0; CHEBI 4911; KEGG C01576; NIKKAJI J3.178J; PUBCHEM 4733;
Comment: PrecursorMz=589.191566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 13
185.0596	18
189.0758	11
229.0496	999
230.0528	116
231.0552	13
247.0601	71
383.1128	50
435.129	476
436.1323	91
437.1347	18
589.1918	207
590.1952	59
591.1976	14

NAME: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 589.191566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(C(c(c7)cc(OC)c(O)c7OC)4)(c5)c(cc(O6)c5OC6)C(C(C43[H])([H])COC(=O)3)OC(O1)C(C(O)C(O2)([H])C1(COC(C)2)[H])O
INCHI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
INCHIKEY: InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N
COLLISIONENERGY: 20
FORMULA: C29H32O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00431; CAS 33419-42-0; CHEBI 4911; KEGG C01576; NIKKAJI J3.178J; PUBCHEM 4733;
Comment: PrecursorMz=589.191566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
185.0597	161
186.0629	18
229.0495	999
230.0527	122
231.0549	12
247.0599	89
248.063	11
383.1123	23
435.1284	16

NAME: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 589.191566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(C(c(c7)cc(OC)c(O)c7OC)4)(c5)c(cc(O6)c5OC6)C(C(C43[H])([H])COC(=O)3)OC(O1)C(C(O)C(O2)([H])C1(COC(C)2)[H])O
INCHI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
INCHIKEY: InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N
COLLISIONENERGY: 30
FORMULA: C29H32O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00432; CAS 33419-42-0; CHEBI 4911; KEGG C01576; NIKKAJI J3.178J; PUBCHEM 4733;
Comment: PrecursorMz=589.191566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 12
127.0392	14
185.0596	640
186.0629	67
199.0388	17
217.0493	20
229.0494	999
230.0526	115
231.055	13
247.0598	98
248.0632	12
299.0912	18
383.1125	18

NAME: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 589.191566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(C(c(c7)cc(OC)c(O)c7OC)4)(c5)c(cc(O6)c5OC6)C(C(C43[H])([H])COC(=O)3)OC(O1)C(C(O)C(O2)([H])C1(COC(C)2)[H])O
INCHI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
INCHIKEY: InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N
COLLISIONENERGY: 40
FORMULA: C29H32O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00433; CAS 33419-42-0; CHEBI 4911; KEGG C01576; NIKKAJI J3.178J; PUBCHEM 4733;
Comment: PrecursorMz=589.191566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
127.0392	14
173.0597	26
185.0598	999
186.063	100
199.0389	36
217.0494	29
229.0495	840
230.0527	100
247.0599	59
299.0913	19

NAME: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 589.191566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(C(c(c7)cc(OC)c(O)c7OC)4)(c5)c(cc(O6)c5OC6)C(C(C43[H])([H])COC(=O)3)OC(O1)C(C(O)C(O2)([H])C1(COC(C)2)[H])O
INCHI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
INCHIKEY: InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N
COLLISIONENERGY: 50
FORMULA: C29H32O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00434; CAS 33419-42-0; CHEBI 4911; KEGG C01576; NIKKAJI J3.178J; PUBCHEM 4733;
Comment: PrecursorMz=589.191566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 11
127.0395	10
173.06	56
185.06	999
186.0633	104
199.0392	52
217.0497	20
229.0498	638
230.0531	81
239.0704	10
247.0603	18
267.0654	10

NAME: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 393.207176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 10
FORMULA: C22H29FO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00435; CAS 50-02-2; KEGG C15643; NIKKAJI J1.356K; PUBCHEM 17396633;
Comment: PrecursorMz=393.207176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 32
147.0808	24
177.0911	11
195.1015	15
237.1273	62
239.1427	10
253.1226	12
267.1381	10
275.1435	11
277.1588	20
279.1744	39
291.1747	37
295.1695	14
297.1849	16
301.1586	15
307.1696	19
309.1852	51
310.1884	10
319.1698	83
320.1729	17
325.18	24
327.1957	23
337.1802	177
338.1836	36
355.191	422
356.1942	83
357.1929	14
373.2016	999
374.2049	199
375.2059	32
393.2078	780
394.2111	157
395.2142	29

NAME: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 393.207176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 20
FORMULA: C22H29FO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00436; CAS 50-02-2; KEGG C15643; NIKKAJI J1.356K; PUBCHEM 17396633;
Comment: PrecursorMz=393.207176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 113
107.086	21
109.1016	12
115.0761	34
119.086	21
121.0655	39
123.0809	25
125.0604	27
131.0861	15
133.0655	13
135.0809	72
137.0966	36
145.1013	11
147.081	337
148.0844	28
149.0965	97
151.0759	15
153.0917	81
155.0708	13
159.0808	63
161.0963	78
163.0752	19
165.0912	15
167.107	47
171.0807	152
172.0838	16
173.0963	119
174.0998	14
177.0911	95
178.0949	11
179.1074	13
183.0808	18
185.0963	93
186.0999	12
187.0752	55
189.0912	15
195.1015	66
197.0963	36
199.1114	30
201.1273	12
203.1066	18
209.0961	20
211.1117	75
212.1161	14
213.1271	59
215.1069	38
221.0956	23
223.1119	75
224.1167	18
225.1272	80
226.131	14
227.1428	46
235.1117	69
236.1161	13
237.1274	513
238.1307	82
239.1429	157
240.1463	30
241.1223	82
242.1259	18
249.1277	34
251.1429	36
253.1225	98
254.1255	14
255.138	93
256.1411	16
257.1336	12
261.1271	31
263.1432	76
264.1467	13
265.1586	31
267.1384	73
268.1429	14
275.1433	69
276.1485	21
277.1586	180
278.1646	55
279.1743	332
280.1776	59
281.1889	36
289.1589	67
290.162	15
291.1744	238
292.1783	46
293.1533	26
295.1694	92
296.1745	24
297.1847	89
298.1889	16
301.1591	105
302.1621	24
307.1697	127
308.1733	25
309.1853	215
310.1887	43
311.1646	29
315.1762	11
319.1696	343
320.1734	73
325.1802	85
326.1834	17
327.1956	63
328.1978	11
337.1802	505
338.1834	104
339.1836	19
345.1863	12
355.1909	999
356.194	187
357.1942	31
373.2015	191
374.2052	41
375.2006	19
393.2069	22

NAME: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 393.207176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 30
FORMULA: C22H29FO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00437; CAS 50-02-2; KEGG C15643; NIKKAJI J1.356K; PUBCHEM 17396633;
Comment: PrecursorMz=393.207176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 138
95.0852	26
97.0661	21
107.0862	107
109.1013	33
111.0809	24
115.0754	22
119.0858	70
121.0654	199
122.0691	23
123.0809	68
125.0601	69
131.0857	72
133.0655	72
135.0808	259
136.084	28
137.0964	96
139.075	21
143.0854	34
145.101	54
147.0807	999
148.0842	92
149.0962	180
150.0998	20
151.0755	39
153.0909	129
157.101	31
159.0807	234
160.0846	27
161.0963	224
162.1001	25
163.0751	39
165.0911	32
167.1064	63
169.0646	29
171.0804	454
172.0835	61
173.0958	314
174.0996	38
175.1118	32
177.0907	131
179.0862	19
183.0803	41
185.0958	231
186.1001	37
187.1115	146
189.0903	34
195.1019	35
197.0955	134
198.101	22
199.1112	84
201.1271	24
203.1068	25
207.1165	20
209.0957	84
210.1021	32
211.1113	215
212.1169	54
213.1269	167
214.1307	27
215.1064	60
219.1161	42
221.0956	82
222.103	91
223.111	213
224.1171	67
225.1266	159
226.1315	26
227.1424	116
228.1457	18
235.1114	176
236.1162	45
237.1269	890
238.1306	149
239.1425	377
240.146	66
241.1218	115
242.1263	23
247.1111	20
248.1187	41
249.1269	112
250.131	28
251.1422	85
252.1488	27
253.1225	142
254.1253	22
255.1376	137
256.1405	20
257.1336	24
259.111	21
260.1181	24
261.1269	66
262.1339	64
263.1424	195
264.1473	53
265.1582	57
266.1634	21
267.1375	78
268.1417	19
272.1184	20
273.1281	19
274.1344	25
275.1424	93
276.1498	68
277.1582	293
278.165	167
279.1735	486
280.1773	98
281.1539	36
286.1349	45
287.1393	11
289.1581	94
290.1625	25
291.1737	211
292.1774	45
293.1531	25
294.1574	12
295.1686	86
296.1758	51
297.1841	56
298.188	12
301.1583	102
302.162	22
304.1456	20
306.1609	20
307.169	119
308.1724	21
309.1846	112
310.1886	19
311.1634	32
319.1688	173
320.1725	36
325.1796	43
326.1827	11
327.1944	13
337.1799	172
338.1829	42
355.1905	160
356.1939	40

NAME: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 393.207176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 40
FORMULA: C22H29FO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00438; CAS 50-02-2; KEGG C15643; NIKKAJI J1.356K; PUBCHEM 17396633;
Comment: PrecursorMz=393.207176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 143
93.0701	24
95.085	21
105.0708	41
107.0862	109
109.1023	56
119.0865	134
121.0657	394
122.0694	33
123.0812	48
125.0608	59
128.0639	24
129.0706	19
131.0862	96
133.0655	90
135.0813	270
136.0847	24
137.0967	65
141.0712	29
143.0862	95
145.0655	105
146.0709	18
147.0813	999
148.0846	99
149.0968	113
151.0762	35
153.0921	41
155.0865	43
157.1019	55
158.0733	52
159.0811	346
160.0853	43
161.0966	218
162.1002	21
163.0761	28
167.0863	30
169.1013	28
171.081	498
172.0849	63
173.0965	323
174.1005	42
175.112	37
177.0913	44
179.0861	39
181.1014	30
183.0807	52
184.0872	22
185.0964	193
186.1012	28
187.112	94
189.0916	25
191.0865	20
193.1012	45
194.1082	25
195.0807	43
196.0883	50
197.0963	153
198.102	35
199.1118	70
204.0933	42
205.1002	30
206.1087	19
207.1165	42
208.0889	61
209.096	134
210.1034	93
211.1119	204
212.1179	62
213.1271	118
214.1309	19
215.1077	41
217.101	14
219.1173	91
220.0889	19
221.0967	92
222.104	246
223.1115	232
224.1182	97
225.1268	107
226.1322	23
227.1429	79
228.1465	12
229.1015	14
230.1088	14
231.1174	26
233.0968	25
234.1037	41
235.1121	168
236.1183	48
237.1276	441
238.1315	91
239.1431	177
240.1472	31
241.1226	46
243.1171	17
244.1243	16
245.0963	21
246.104	24
247.1119	46
248.1195	81
249.1272	89
250.1337	34
251.1428	51
252.1503	44
253.1231	65
254.1276	10
255.138	36
257.1332	15
258.1408	13
259.1121	29
260.1193	38
261.1277	72
262.1351	96
263.1431	225
264.1488	82
265.1565	23
267.1385	26
271.1129	21
272.1195	16
273.1275	18
274.1355	29
275.1425	36
276.1511	61
277.1588	96
278.1661	113
279.1742	177
280.1783	38
281.1544	23
286.1355	42
287.1391	13
289.1591	35
290.1626	14
291.1751	56
292.1777	11
293.1535	11
295.1699	22
296.1766	15
301.1592	27
304.1466	13
306.1611	14
307.1696	25
309.1863	15
319.1697	28
337.1812	11

NAME: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 393.207176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
INCHI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIKEY: InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N
COLLISIONENERGY: 50
FORMULA: C22H29FO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00439; CAS 50-02-2; KEGG C15643; NIKKAJI J1.356K; PUBCHEM 17396633;
Comment: PrecursorMz=393.207176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 141
91.0539	25
93.0703	30
95.0855	43
105.0704	99
107.0857	96
109.1015	53
115.0546	27
117.0706	50
119.0859	210
120.0895	17
121.0653	586
122.0688	41
123.0808	46
125.06	44
128.0625	54
129.0701	47
131.0859	123
132.057	38
133.1016	58
135.0808	228
136.0845	23
137.0966	38
141.0705	48
142.0773	32
143.0858	175
144.0574	23
145.065	165
146.0722	37
147.0807	999
148.0842	86
149.0961	57
151.0758	19
153.0702	16
155.0855	68
156.0927	21
157.1013	59
158.0725	115
159.0805	318
160.0852	44
161.0961	181
162.0994	21
163.0756	24
165.07	32
166.0773	17
167.0854	39
169.1009	45
170.0722	29
171.0804	449
172.0853	64
173.096	219
174.0996	29
175.1115	27
177.0912	14
178.0779	25
179.0856	86
180.0929	39
181.1005	43
182.0722	36
183.0801	63
184.0876	34
185.0959	151
186.1003	24
187.1114	47
189.071	22
190.0771	28
191.0855	34
192.0926	43
193.1007	72
194.108	64
195.08	94
196.0876	100
197.0955	143
198.102	49
199.1111	44
203.0846	30
204.0927	80
205.0997	44
206.1074	40
207.1164	48
208.0878	109
209.0954	173
210.1025	89
211.111	116
212.118	51
213.1265	52
215.1063	18
216.0927	17
217.1007	25
218.1083	17
219.1164	73
220.087	25
221.0956	104
222.1034	292
223.1102	170
224.118	73
225.126	56
226.0985	21
227.1429	23
229.1007	25
230.1076	27
231.1158	27
232.0886	12
233.0957	48
234.1031	56
235.1111	126
236.1177	44
237.1269	165
238.131	36
239.1423	46
240.1141	10
242.1094	10
243.1165	29
244.1234	16
245.0962	37
246.1038	32
247.1112	76
248.1187	86
249.1262	80
250.1325	26
251.1421	25
252.1496	27
253.1226	16
259.1113	41
260.1179	26
261.1267	74
262.1344	81
263.1421	137
264.1481	49
265.1558	14
271.1109	19
272.1177	14
273.1274	21
274.135	17
275.1418	19
276.1498	23
277.1579	27
278.1654	23
279.1732	27
281.1529	15
286.1349	19
291.1374	11

NAME: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 328.184196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CC(N(C)C)CN(c21)c(c3)c(ccc3)Sc(cccc2)1
INCHI: InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
INCHIKEY: InChIKey=YZQNFFLGIYEXMM-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C19H25N3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00440; CAS 58-37-7; CHEMSPIDER 18278;
Comment: PrecursorMz=328.184196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
129.1388	45
212.0527	31
238.0683	13
283.1263	58
328.1845	999
329.1874	172
330.1821	41

NAME: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 328.184196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CC(N(C)C)CN(c21)c(c3)c(ccc3)Sc(cccc2)1
INCHI: InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
INCHIKEY: InChIKey=YZQNFFLGIYEXMM-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C19H25N3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00441; CAS 58-37-7; CHEMSPIDER 18278;
Comment: PrecursorMz=328.184196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 14
129.1388	320
130.142	19
198.0371	66
212.053	999
213.0559	118
214.0491	36
238.0686	574
239.0716	77
240.0648	21
283.1265	201
284.1296	34
328.1844	307
329.1874	60
330.1822	15

NAME: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 328.184196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CC(N(C)C)CN(c21)c(c3)c(ccc3)Sc(cccc2)1
INCHI: InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
INCHIKEY: InChIKey=YZQNFFLGIYEXMM-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H25N3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00442; CAS 58-37-7; CHEMSPIDER 18278;
Comment: PrecursorMz=328.184196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 14
129.1387	41
180.0807	127
181.084	15
198.0371	115
199.0403	15
205.0883	36
206.0945	11
212.0528	999
213.0557	123
214.0489	36
223.0448	35
238.0684	549
239.0715	74
240.065	21

NAME: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 328.184196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CC(N(C)C)CN(c21)c(c3)c(ccc3)Sc(cccc2)1
INCHI: InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
INCHIKEY: InChIKey=YZQNFFLGIYEXMM-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C19H25N3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00443; CAS 58-37-7; CHEMSPIDER 18278;
Comment: PrecursorMz=328.184196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 20
129.1389	11
178.0651	15
179.073	79
180.0808	876
181.084	107
196.0755	10
198.0371	269
199.0403	32
204.0807	84
205.0882	132
206.0952	65
212.0528	999
213.0558	124
214.0488	38
223.0449	232
224.0481	34
237.0605	61
238.0683	375
239.0714	52
240.0649	16

NAME: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 328.184196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CC(N(C)C)CN(c21)c(c3)c(ccc3)Sc(cccc2)1
INCHI: InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
INCHIKEY: InChIKey=YZQNFFLGIYEXMM-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C19H25N3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00444; CAS 58-37-7; CHEMSPIDER 18278;
Comment: PrecursorMz=328.184196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 22
154.0653	11
178.0648	29
179.0727	199
180.0806	999
181.0838	125
185.0417	15
196.0754	12
198.0369	218
199.0403	27
204.0805	147
205.0871	71
206.0956	65
211.0445	11
212.0525	294
213.0555	37
214.0489	12
223.0448	233
224.0479	32
225.041	11
236.0526	22
237.06	60
238.0675	59

NAME: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C)CCC=C(c21)c(c3)c(ccc3)C(C)(C)c(cccc2)1
INCHI: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
INCHIKEY: InChIKey=AUZMDLDJTGPIEA-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00445; CAS 5118-30-9; CHEMSPIDER 74659; PUBCHEM 82730;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
247.1482	45
278.1908	999
279.1939	147
280.1971	15

NAME: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C)CCC=C(c21)c(c3)c(ccc3)C(C)(C)c(cccc2)1
INCHI: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
INCHIKEY: InChIKey=AUZMDLDJTGPIEA-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00446; CAS 5118-30-9; CHEMSPIDER 74659; PUBCHEM 82730;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
205.1011	22
206.1083	18
207.1161	14
221.1323	14
232.1246	184
233.128	27
247.1483	999
248.1516	150
249.155	14
278.1906	680
279.1938	110
280.1969	11

NAME: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C)CCC=C(c21)c(c3)c(ccc3)C(C)(C)c(cccc2)1
INCHI: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
INCHIKEY: InChIKey=AUZMDLDJTGPIEA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00447; CAS 5118-30-9; CHEMSPIDER 74659; PUBCHEM 82730;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 22
91.0543	10
105.0701	25
117.0702	32
119.0858	12
131.0858	24
143.0858	14
191.0853	26
192.0931	43
205.101	92
206.1085	130
207.1148	34
217.1011	245
218.1064	50
219.1157	29
221.1322	22
231.1165	10
232.1246	999
233.1279	136
234.1312	12
247.1481	404
248.1514	64
278.1902	29

NAME: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C)CCC=C(c21)c(c3)c(ccc3)C(C)(C)c(cccc2)1
INCHI: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
INCHIKEY: InChIKey=AUZMDLDJTGPIEA-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00448; CAS 5118-30-9; CHEMSPIDER 74659; PUBCHEM 82730;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 24
91.0543	11
105.07	23
117.0701	37
131.0858	21
143.0856	14
178.0776	14
179.085	14
191.0853	58
192.093	124
193.0977	19
202.0775	32
203.0849	35
204.0926	38
205.1007	91
206.1085	145
207.113	24
216.0928	16
217.1011	999
218.105	157
219.112	15
231.1166	72
232.1244	505
233.1278	76
247.1479	17

NAME: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C)CCC=C(c21)c(c3)c(ccc3)C(C)(C)c(cccc2)1
INCHI: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
INCHIKEY: InChIKey=AUZMDLDJTGPIEA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00449; CAS 5118-30-9; CHEMSPIDER 74659; PUBCHEM 82730;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 28
91.0541	12
105.0702	18
115.0545	13
117.0702	27
128.0623	19
131.0856	11
141.07	11
165.0698	12
178.0776	32
179.0844	14
190.0773	20
191.0853	153
192.0928	157
193.0969	23
202.0775	322
203.0833	82
204.0922	51
205.1006	112
206.108	74
207.112	11
215.0852	75
216.0927	117
217.1009	999
218.1044	149
219.1088	13
231.1165	92
232.1235	79
233.1272	13

NAME: Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 341.197206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
INCHI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIKEY: InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C19H24N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00450; CAS 100-33-4; KEGG D08333; NIKKAJI J5.512C; PUBCHEM 96025020;
Comment: PrecursorMz=341.197206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
324.1707	12
341.1974	999
342.2005	195
343.2034	26

NAME: Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 341.197206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
INCHI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIKEY: InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C19H24N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00451; CAS 100-33-4; KEGG D08333; NIKKAJI J5.512C; PUBCHEM 96025020;
Comment: PrecursorMz=341.197206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
137.0715	11
324.1708	570
325.1737	111
326.177	13
341.1973	999
342.2	182
343.2025	22

NAME: Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 341.197206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
INCHI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIKEY: InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H24N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00452; CAS 100-33-4; KEGG D08333; NIKKAJI J5.512C; PUBCHEM 96025020;
Comment: PrecursorMz=341.197206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 13
120.0448	113
132.0447	25
137.0713	324
138.0743	24
149.0716	38
188.1065	34
205.1335	28
307.1443	20
324.1707	999
325.174	188
326.1771	22
341.1977	96
342.2	17

NAME: Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 341.197206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
INCHI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIKEY: InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C19H24N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00453; CAS 100-33-4; KEGG D08333; NIKKAJI J5.512C; PUBCHEM 96025020;
Comment: PrecursorMz=341.197206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 15
120.0451	880
121.0487	88
132.0449	74
136.0637	40
137.0715	999
138.0744	74
147.092	18
148.0999	61
149.0713	173
150.0754	13
163.086	18
188.1071	35
205.1337	52
324.1708	198
325.1743	50

NAME: Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 341.197206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
INCHI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIKEY: InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H24N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00454; CAS 100-33-4; KEGG D08333; NIKKAJI J5.512C; PUBCHEM 96025020;
Comment: PrecursorMz=341.197206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
108.0686	14
119.061	14
120.0447	999
121.0474	76
130.04	17
132.0449	48
136.0636	25
137.0712	320
138.0742	21
147.0917	43
148.0995	49
149.0713	91
150.0752	11
163.0866	18

NAME: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 137.045786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(n2)c(n1)c(nc2)cn1
INCHI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
INCHIKEY: InChIKey=JFZSDNLQDTYVEE-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C5H4N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00455; CAS 315-30-0; KEGG D00224; NIKKAJI J2.034F; PUBCHEM 7847291;
Comment: PrecursorMz=137.045786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
137.0454	999
138.0482	55

NAME: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 137.045786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(n2)c(n1)c(nc2)cn1
INCHI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
INCHIKEY: InChIKey=JFZSDNLQDTYVEE-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C5H4N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00456; CAS 315-30-0; KEGG D00224; NIKKAJI J2.034F; PUBCHEM 7847291;
Comment: PrecursorMz=137.045786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
81.0451	13
94.0402	96
109.04	37
110.0351	398
111.0379	17
119.0355	16
120.0195	78
137.0461	999
138.0486	57

NAME: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 137.045786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(n2)c(n1)c(nc2)cn1
INCHI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
INCHIKEY: InChIKey=JFZSDNLQDTYVEE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H4N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00457; CAS 315-30-0; KEGG D00224; NIKKAJI J2.034F; PUBCHEM 7847291;
Comment: PrecursorMz=137.045786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 12
81.0453	15
82.0406	11
94.0402	134
109.0402	26
110.0352	999
111.038	45
119.0355	31
120.0196	174
121.0222	10
128.0459	24
137.0461	258
138.0488	17

NAME: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 137.045786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(n2)c(n1)c(nc2)cn1
INCHI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
INCHIKEY: InChIKey=JFZSDNLQDTYVEE-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H4N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00458; CAS 315-30-0; KEGG D00224; NIKKAJI J2.034F; PUBCHEM 7847291;
Comment: PrecursorMz=137.045786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 14
81.0455	10
82.0405	25
83.0247	14
93.0087	17
94.0404	124
109.0403	11
110.0353	999
111.0381	60
119.0357	33
120.0196	215
121.0223	12
128.0462	25
137.0462	79
138.0303	15

NAME: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 137.045786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(n2)c(n1)c(nc2)cn1
INCHI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
INCHIKEY: InChIKey=JFZSDNLQDTYVEE-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C5H4N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00459; CAS 315-30-0; KEGG D00224; NIKKAJI J2.034F; PUBCHEM 7847291;
Comment: PrecursorMz=137.045786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 11
68.0136	96
82.0406	91
92.0246	50
93.009	61
94.0398	113
110.0351	999
111.0384	95
119.0353	55
120.0199	331
121.0108	56
137.0471	74

NAME: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 260.175736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NCCCC(C)Nc(c1)c(n2)c(ccc2)cc(OC)1
INCHI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C15H21N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00460; CAS 90-34-6; KEGG D08420; NIKKAJI J4.316H; PUBCHEM 96025106;
Comment: PrecursorMz=260.175736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 8
86.0961	46
175.0864	188
176.0902	20
243.149	385
244.152	52
260.1756	999
261.1786	149
262.1814	13

NAME: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 260.175736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NCCCC(C)Nc(c1)c(n2)c(ccc2)cc(OC)1
INCHI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C15H21N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00461; CAS 90-34-6; KEGG D08420; NIKKAJI J4.316H; PUBCHEM 96025106;
Comment: PrecursorMz=260.175736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
86.096	175
87.0991	12
175.0865	819
176.0896	78
187.0863	60
201.1019	12
241.1332	88
242.137	13
243.1489	999
244.1521	131
245.155	12
260.1754	51

NAME: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 260.175736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NCCCC(C)Nc(c1)c(n2)c(ccc2)cc(OC)1
INCHI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H21N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00462; CAS 90-34-6; KEGG D08420; NIKKAJI J4.316H; PUBCHEM 96025106;
Comment: PrecursorMz=260.175736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 13
86.0957	107
132.0681	15
160.0631	31
174.0785	88
175.0864	999
176.0895	87
187.0863	161
188.0897	18
201.1018	22
241.1332	115
242.1365	16
243.1488	149
244.1522	24

NAME: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 260.175736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NCCCC(C)Nc(c1)c(n2)c(ccc2)cc(OC)1
INCHI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C15H21N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00463; CAS 90-34-6; KEGG D08420; NIKKAJI J4.316H; PUBCHEM 96025106;
Comment: PrecursorMz=260.175736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 20
86.0957	74
132.0685	252
133.0716	19
143.0606	11
144.0683	83
145.0757	48
159.0679	23
160.0633	222
161.0666	20
172.0631	33
173.07	12
174.0787	129
175.0866	999
176.0897	99
186.0787	27
187.0864	171
188.0899	18
201.102	18
241.1334	42
243.149	13

NAME: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 260.175736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: NCCCC(C)Nc(c1)c(n2)c(ccc2)cc(OC)1
INCHI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIKEY: InChIKey=INDBQLZJXZLFIT-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H21N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00464; CAS 90-34-6; KEGG D08420; NIKKAJI J4.316H; PUBCHEM 96025106;
Comment: PrecursorMz=260.175736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 23
86.0955	55
117.0575	18
130.0653	16
131.0606	107
132.0685	999
133.0717	78
143.0605	29
144.0684	257
145.0756	128
146.0795	12
157.0761	15
158.0838	19
159.0679	46
160.0633	295
161.0665	24
172.063	57
173.07	19
174.0786	55
175.0865	410
176.0897	42
186.0785	25
187.0863	81
199.0863	12

NAME: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.215016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1
INCHI: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIKEY: InChIKey=GPKJTRJOBQGKQK-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C23H30ClN3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00465; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869;
Comment: PrecursorMz=400.215016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
142.1597	18
327.1263	11
400.216	999
401.2191	228
402.2135	297
403.2162	57

NAME: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.215016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1
INCHI: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIKEY: InChIKey=GPKJTRJOBQGKQK-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C23H30ClN3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00466; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869;
Comment: PrecursorMz=400.215016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 15
142.1592	730
143.1624	61
157.17	46
244.0519	245
245.0553	33
246.0491	64
259.0627	27
327.1256	368
328.1288	66
329.1227	95
330.1259	18
400.2148	999
401.218	234
402.2123	316
403.215	63

NAME: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.215016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1
INCHI: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIKEY: InChIKey=GPKJTRJOBQGKQK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C23H30ClN3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00467; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869;
Comment: PrecursorMz=400.215016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
86.0952	11
142.1591	999
143.1623	77
244.0517	180
245.055	23
246.049	52
259.0627	79
260.0655	11
261.0597	22
327.1254	385
328.1287	71
329.1228	112
330.1255	20
400.2146	33
402.212	12

NAME: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.215016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1
INCHI: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIKEY: InChIKey=GPKJTRJOBQGKQK-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C23H30ClN3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00468; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869;
Comment: PrecursorMz=400.215016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
86.0953	44
98.097	13
112.1128	11
142.1596	999
143.1629	91
216.0454	18
244.0522	185
245.055	20
246.0493	52
257.0483	11
259.0638	254
260.0666	41
261.0608	76
271.0639	61
273.0609	17
327.1267	340
328.13	66
329.1239	100
330.1266	17

NAME: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 400.215016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1
INCHI: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIKEY: InChIKey=GPKJTRJOBQGKQK-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C23H30ClN3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00469; CAS 83-89-6; KEGG D08179; NIKKAJI J3.877F; PUBCHEM 96024869;
Comment: PrecursorMz=400.215016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 39
86.0954	171
98.0964	38
112.1129	33
114.1282	16
140.1437	13
142.1594	999
143.1624	95
201.0338	51
203.0313	15
216.0446	289
217.0477	35
218.0417	82
228.0446	20
229.0289	47
231.0255	13
235.0867	11
236.0941	20
240.0447	53
241.0477	11
242.0418	17
243.0452	15
244.0436	176
245.0449	34
246.0405	62
257.0473	59
258.0539	21
259.063	432
260.0659	70
261.0602	143
262.0635	17
269.0472	11
271.063	147
272.0661	24
273.0602	39
283.0636	13
285.0786	24
327.1258	150
328.1288	31
329.1235	49

NAME: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)CCc(cccc2)1
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00473; CAS 50-48-6; KEGG D07448; NIKKAJI J4.103C; PUBCHEM 51091779;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
233.1325	25
278.1908	999
279.1939	154
280.1972	14

NAME: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)CCc(cccc2)1
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00474; CAS 50-48-6; KEGG D07448; NIKKAJI J4.103C; PUBCHEM 51091779;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 18
91.0543	33
105.0699	77
117.0699	101
129.07	12
155.0856	47
178.0777	14
179.0852	27
191.0855	94
192.0896	13
193.1007	10
205.101	32
207.1167	11
218.109	32
233.1327	563
234.136	91
278.1908	999
279.1939	160
280.1971	17

NAME: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)CCc(cccc2)1
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00475; CAS 50-48-6; KEGG D07448; NIKKAJI J4.103C; PUBCHEM 51091779;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 40
84.08	27
91.0543	189
92.0575	14
103.0541	12
105.07	616
106.0733	44
115.0542	36
117.07	795
118.0734	62
129.0699	196
130.0732	17
141.0698	72
142.0754	11
153.0696	13
155.0856	435
156.0888	45
178.0775	201
179.0852	310
180.0887	37
190.0774	11
191.0854	999
192.0905	165
193.1006	150
194.1045	20
203.0853	100
204.093	227
205.1008	541
206.1043	71
207.1162	52
216.0931	13
217.1008	29
218.1089	648
219.1122	94
231.1167	46
232.1217	13
233.1324	992
234.1358	146
235.1392	14
278.1903	200
279.1934	39

NAME: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)CCc(cccc2)1
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00476; CAS 50-48-6; KEGG D07448; NIKKAJI J4.103C; PUBCHEM 51091779;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 42
84.0803	19
91.0543	177
92.0576	12
103.0543	30
105.0701	478
106.0733	33
115.0543	119
116.0582	11
117.0701	629
118.0734	47
128.0621	26
129.07	245
130.0734	22
141.0699	99
142.0762	19
153.0699	53
154.0771	26
155.0855	308
156.089	33
165.0697	30
178.0776	323
179.085	325
180.0886	39
189.0697	15
190.0773	86
191.0853	999
192.0912	217
193.0998	95
194.1038	13
202.0775	28
203.0853	479
204.0924	337
205.1005	375
206.1041	51
215.0852	19
216.0926	35
217.1008	204
218.1085	537
219.1119	75
231.1167	25
233.1321	71
234.1357	12

NAME: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 278.190326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)CCc(cccc2)1
INCHI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
INCHIKEY: InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C20H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00477; CAS 50-48-6; KEGG D07448; NIKKAJI J4.103C; PUBCHEM 51091779;
Comment: PrecursorMz=278.190326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 43
84.0798	14
91.0544	183
92.0576	13
103.0545	59
105.0702	363
106.0735	26
115.0546	292
116.0588	27
117.0703	475
118.0737	40
127.0546	23
128.0624	126
129.0701	249
130.0737	23
141.0702	133
142.076	21
145.065	17
152.0622	17
153.07	92
154.0774	51
155.0857	146
156.0891	15
165.07	114
166.0745	16
178.0778	622
179.0846	223
180.0885	30
189.0699	117
190.0775	221
191.0855	999
192.0912	208
193.0983	38
202.0777	219
203.0854	920
204.0919	328
205.0998	139
206.1039	23
215.0855	74
216.0925	57
217.101	468
218.1077	208
219.1117	31
231.1167	11

NAME: Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=C[C@@H](C3)[C@@H](C4)C[C@@]([H])(N(C4)3)[C@@H](O)c(c1)c(c2)c(ccc2)nc1
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-FGVBSWQGSA-N
COLLISIONENERGY: 10
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00478; CAS 118-10-5; CHEBI 27509; KEGG C06528; NIKKAJI J2.475I; PUBCHEM 8759;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
295.181	999
296.1841	178
297.1878	19

NAME: Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=C[C@@H](C3)[C@@H](C4)C[C@@]([H])(N(C4)3)[C@@H](O)c(c1)c(c2)c(ccc2)nc1
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-FGVBSWQGSA-N
COLLISIONENERGY: 20
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00479; CAS 118-10-5; CHEBI 27509; KEGG C06528; NIKKAJI J2.475I; PUBCHEM 8759;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
277.1699	37
295.1808	999
296.1839	154
297.1869	15

NAME: Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=C[C@@H](C3)[C@@H](C4)C[C@@]([H])(N(C4)3)[C@@H](O)c(c1)c(c2)c(ccc2)nc1
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-FGVBSWQGSA-N
COLLISIONENERGY: 30
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00480; CAS 118-10-5; CHEBI 27509; KEGG C06528; NIKKAJI J2.475I; PUBCHEM 8759;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 29
110.0966	10
130.0654	42
134.0966	22
136.1122	15
142.0652	27
143.0727	14
144.0807	17
154.0653	21
156.081	42
166.1228	12
168.0808	43
169.0774	13
172.0757	13
180.0808	16
184.0758	12
194.0962	11
196.1121	16
197.1075	18
222.1157	11
223.1228	20
234.1275	26
235.1238	17
236.1308	13
248.143	14
277.17	288
278.1733	49
295.1807	999
296.1839	162
297.187	18

NAME: Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=C[C@@H](C3)[C@@H](C4)C[C@@]([H])(N(C4)3)[C@@H](O)c(c1)c(c2)c(ccc2)nc1
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-FGVBSWQGSA-N
COLLISIONENERGY: 40
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00481; CAS 118-10-5; CHEBI 27509; KEGG C06528; NIKKAJI J2.475I; PUBCHEM 8759;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 110
79.0535	31
81.0689	118
82.0648	32
91.0538	23
93.0697	30
94.0654	26
95.074	39
96.0805	41
105.0699	56
106.0655	34
107.0858	42
108.0808	146
109.087	24
110.0966	87
115.0545	37
117.0702	15
118.0658	13
120.081	54
122.0964	89
124.112	65
128.0497	154
129.0567	50
130.0654	723
131.0687	63
132.081	67
134.0966	238
135.1033	57
136.1122	126
137.116	14
138.128	23
142.0654	825
143.0724	359
144.0804	238
145.0843	23
146.0601	13
154.0653	432
155.0715	86
156.0809	810
157.0851	88
158.0602	91
159.0678	186
160.0725	21
166.0652	154
167.0729	336
168.0808	818
169.0778	194
170.0962	72
171.0921	48
172.0757	239
173.0799	25
179.0732	12
180.0807	349
181.0772	159
182.0958	115
183.0916	103
184.0756	290
185.0811	53
186.0902	20
191.073	24
192.0805	76
193.0882	78
194.0961	189
195.093	84
196.1119	178
197.1076	148
198.1109	22
199.087	15
204.0806	82
205.088	54
206.096	147
207.0974	37
208.1116	93
209.1078	75
210.0916	20
210.1263	32
212.1071	18
214.1228	19
217.0884	26
218.096	86
219.1025	72
220.1115	83
221.1075	155
222.1147	123
223.1226	149
224.1431	33
230.0961	13
231.1033	16
232.1118	53
233.1134	24
234.1275	184
235.1234	222
236.13	88
237.1451	15
238.1582	20
246.1277	27
247.1236	34
248.1428	82
249.1398	44
250.1578	11
252.1381	49
261.138	12
266.154	41
267.1575	12
275.1546	12
277.1699	758
278.1731	137
279.1763	12
295.1806	999
296.1838	180
297.1869	24

NAME: Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=C[C@@H](C3)[C@@H](C4)C[C@@]([H])(N(C4)3)[C@@H](O)c(c1)c(c2)c(ccc2)nc1
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-FGVBSWQGSA-N
COLLISIONENERGY: 50
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00482; CAS 118-10-5; CHEBI 27509; KEGG C06528; NIKKAJI J2.475I; PUBCHEM 8759;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 92
79.0531	34
81.0688	65
82.0646	38
91.0542	33
93.07	24
94.0654	37
95.074	49
96.0803	27
105.0702	46
106.0657	40
107.0736	22
108.081	132
110.0966	40
115.0544	163
116.0512	19
117.0582	18
118.0652	18
120.0812	55
122.0968	58
124.1123	28
128.0499	428
129.0565	110
130.0655	918
131.069	93
132.0808	42
134.0968	141
135.1023	20
136.1123	66
140.0492	19
142.0655	999
143.0727	492
144.0802	207
145.0842	25
146.0604	31
152.0625	17
154.0654	632
155.0714	126
156.081	858
157.0851	104
158.0603	142
159.0678	173
160.0723	25
165.07	24
166.0654	228
167.0729	783
168.0805	718
169.0777	172
170.0601	84
170.0959	54
171.0929	21
172.0757	210
173.0796	26
179.0734	31
180.0808	408
181.0769	219
182.0839	91
183.0681	82
184.0755	286
185.0795	36
191.073	53
192.0804	102
193.0881	120
194.096	189
195.0929	77
196.1117	84
197.1077	37
204.0806	161
205.0869	66
206.0958	127
207.0926	67
208.1113	58
209.1078	45
210.0912	26
217.0885	47
218.0959	120
219.094	57
220.1111	77
221.1074	159
222.1136	58
223.1226	43
230.0962	20
231.1024	14
232.1117	55
233.1083	37
234.1276	67
235.1229	130
236.1282	30
247.1231	32
248.141	17
277.1702	66
278.1735	15
295.1806	44

NAME: Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.197046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
INCHI: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIKEY: InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N
COLLISIONENERGY: 10
FORMULA: C28H34O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00483; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943;
Comment: PrecursorMz=611.197046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 26
129.0545	40
147.065	46
281.0653	13
303.0862	544
304.0896	88
305.0916	11
309.1177	15
345.0967	54
369.0969	11
413.1229	21
431.1335	115
432.1366	24
447.1282	28
449.1441	792
450.1474	171
451.1497	31
465.1389	460
466.1423	98
467.1445	19
507.1497	11
575.1752	12
593.1859	21
611.1966	999
612.1998	265
613.2021	65
614.205	11

NAME: Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.197046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
INCHI: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIKEY: InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N
COLLISIONENERGY: 20
FORMULA: C28H34O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00484; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943;
Comment: PrecursorMz=611.197046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 20
85.0279	19
129.0546	139
147.0652	101
281.0656	32
303.0865	999
304.0898	144
305.0919	18
345.0971	73
346.1005	13
369.0969	24
413.1233	69
414.1268	15
431.1339	96
432.1372	20
447.1288	15
449.1444	154
450.148	34
465.1394	267
466.1428	57
467.1449	11

NAME: Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.197046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
INCHI: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIKEY: InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N
COLLISIONENERGY: 30
FORMULA: C28H34O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00485; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943;
Comment: PrecursorMz=611.197046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
85.0277	19
129.0548	116
147.0653	46
153.0183	15
195.0286	25
263.0546	27
281.0652	22
303.0862	999
304.0896	141
305.0916	18
345.0968	40
369.0968	23
413.1229	37
431.1335	18
449.1444	12
465.1391	17

NAME: Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.197046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
INCHI: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIKEY: InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N
COLLISIONENERGY: 40
FORMULA: C28H34O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00486; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943;
Comment: PrecursorMz=611.197046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 16
85.0277	24
129.0549	87
147.0653	19
153.0184	98
177.0545	43
179.0338	17
195.0286	56
219.0286	20
245.0441	12
263.0548	45
281.0653	12
303.0863	999
304.0897	135
305.0917	19
345.0969	12
369.0969	12

NAME: Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.197046
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
INCHI: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIKEY: InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N
COLLISIONENERGY: 50
FORMULA: C28H34O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00487; CAS 520-26-3; CHEBI 28775; KEGG C09755; KNAPSACK C00000970; NIKKAJI J4.480F; PUBCHEM 11943;
Comment: PrecursorMz=611.197046, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 19
85.0275	43
129.0548	79
147.0652	14
151.0754	25
153.0183	427
154.0217	30
165.0181	15
171.0288	37
177.0545	293
178.0579	26
179.0337	56
195.0285	102
219.0284	40
245.0441	35
263.0547	45
285.0755	20
303.0863	999
304.0895	145
305.0918	19

NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 163.038966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)ccc(O)1
INCHI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIKEY: InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C9H6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00493; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506;
Comment: PrecursorMz=163.038966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
163.0392	999
164.0425	102

NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 163.038966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)ccc(O)1
INCHI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIKEY: InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C9H6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00494; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506;
Comment: PrecursorMz=163.038966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
91.0544	37
107.0493	311
108.0527	25
119.0493	174
120.0526	16
135.0444	39
163.0392	999
164.0425	111

NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 163.038966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)ccc(O)1
INCHI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIKEY: InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00495; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506;
Comment: PrecursorMz=163.038966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 9
91.0544	75
95.0491	19
105.0449	87
107.0495	999
108.0529	94
119.0495	107
135.0443	52
163.0394	214
164.0426	22

NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 163.038966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)ccc(O)1
INCHI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIKEY: InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C9H6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00496; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506;
Comment: PrecursorMz=163.038966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 11
77.0374	57
79.0524	23
91.0542	49
95.0493	128
105.0448	500
106.048	38
107.0492	999
108.0527	113
119.0495	17
135.0441	22
163.0392	28

NAME: Umbelliferone; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 163.038966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C=2)Oc(c1)c(C2)ccc(O)1
INCHI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIKEY: InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00497; CAS 93-35-6; CHEBI 27510; KEGG C09315; KNAPSACK C00002503; NIKKAJI J4.673F; PUBCHEM 11506;
Comment: PrecursorMz=163.038966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
77.0372	99
95.0493	177
105.0449	999
106.0483	81
107.0495	741
108.0531	63

NAME: Eugenol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 165.091006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=CCc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
INCHIKEY: InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C10H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00502; CAS 97-53-0; CHEBI 4917; KEGG C10453; KNAPSACK C00000619; NIKKAJI J3.977B; PUBCHEM 12636;
Comment: PrecursorMz=165.091006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 16
105.0698	169
106.0732	18
124.0518	527
125.0552	46
131.0491	41
133.0647	506
134.068	43
135.0803	11
137.0596	552
138.0629	56
149.0599	20
150.0676	13
163.0752	30
164.0831	76
165.091	999
166.0944	123

NAME: Eugenol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 165.091006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=CCc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
INCHIKEY: InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00503; CAS 97-53-0; CHEBI 4917; KEGG C10453; KNAPSACK C00000619; NIKKAJI J3.977B; PUBCHEM 12636;
Comment: PrecursorMz=165.091006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 17
103.0542	39
105.0696	290
106.0731	23
109.0284	163
110.0322	18
121.0644	12
122.0363	17
124.0518	999
125.0553	93
131.0489	26
133.0646	125
134.0683	12
137.0596	300
138.0632	33
149.0597	17
150.0672	18
165.0909	24

NAME: Eugenol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 165.091006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=CCc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
INCHIKEY: InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00504; CAS 97-53-0; CHEBI 4917; KEGG C10453; KNAPSACK C00000619; NIKKAJI J3.977B; PUBCHEM 12636;
Comment: PrecursorMz=165.091006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
81.0332	31
94.0406	26
103.0542	114
105.07	194
107.0493	19
109.0285	999
110.0319	86
115.055	16
122.0364	82
124.0521	775
125.0557	74
131.0494	19
133.0649	24
135.0439	25
137.0599	116

NAME: Eugenol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 165.091006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=CCc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
INCHIKEY: InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00505; CAS 97-53-0; CHEBI 4917; KEGG C10453; KNAPSACK C00000619; NIKKAJI J3.977B; PUBCHEM 12636;
Comment: PrecursorMz=165.091006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 9
81.0324	93
94.0416	59
103.0536	75
105.0449	100
107.0495	32
109.0284	999
110.0315	80
122.0363	56
124.0521	167

NAME: Eugenol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 165.091006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C=CCc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
INCHIKEY: InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00506; CAS 97-53-0; CHEBI 4917; KEGG C10453; KNAPSACK C00000619; NIKKAJI J3.977B; PUBCHEM 12636;
Comment: PrecursorMz=165.091006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 3
81.0322	356
105.045	269
109.0287	999

NAME: 3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 149.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
INCHIKEY: InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C9H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00507; CAS 119-84-6; CHEBI 16151; KEGG C02274; NIKKAJI J36.832F; PUBCHEM 5334;
Comment: PrecursorMz=149.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
107.0491	137
108.0531	11
121.0647	105
132.102	22
149.0597	999
150.1125	235
151.1165	16

NAME: 3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 149.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
INCHIKEY: InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C9H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00508; CAS 119-84-6; CHEBI 16151; KEGG C02274; NIKKAJI J36.832F; PUBCHEM 5334;
Comment: PrecursorMz=149.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
103.0533	74
107.0491	999
108.0524	83
121.0647	415
122.0684	60
132.1017	102
149.0598	476
150.1129	100

NAME: 3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 149.059706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=C(C1)Oc(c2)c(ccc2)C1
INCHI: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
INCHIKEY: InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00509; CAS 119-84-6; CHEBI 16151; KEGG C02274; NIKKAJI J36.832F; PUBCHEM 5334;
Comment: PrecursorMz=149.059706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
77.0378	50
79.0544	63
95.0493	61
103.0543	278
105.0448	246
107.0493	999
108.0527	105
121.0648	171

NAME: Isatin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 148.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(n1)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00510; CAS 91-56-5; CHEBI 27539; KEGG C11129; KNAPSACK C00026981; NIKKAJI J4.342G; PUBCHEM 13311;
Comment: PrecursorMz=148.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
148.0397	999
149.043	83
150.1129	61
166.0504	15

NAME: Isatin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 148.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(n1)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00511; CAS 91-56-5; CHEBI 27539; KEGG C11129; KNAPSACK C00026981; NIKKAJI J4.342G; PUBCHEM 13311;
Comment: PrecursorMz=148.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
88.076	12
92.0496	172
93.0529	10
95.0493	13
105.0449	28
120.0446	139
130.0293	198
131.0326	19
132.102	14
148.0394	999
149.0426	89
166.0501	12

NAME: Isatin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 148.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(n1)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00512; CAS 91-56-5; CHEBI 27539; KEGG C11129; KNAPSACK C00026981; NIKKAJI J4.342G; PUBCHEM 13311;
Comment: PrecursorMz=148.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 18
65.0388	18
75.0233	19
77.039	60
88.0761	13
90.0341	22
92.0498	602
93.0531	42
95.0494	77
102.0341	256
103.0374	17
105.045	156
110.0604	17
120.0448	276
121.0429	20
130.0403	999
131.0431	75
148.0396	366
149.0428	33

NAME: Isatin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 148.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(n1)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00513; CAS 91-56-5; CHEBI 27539; KEGG C11129; KNAPSACK C00026981; NIKKAJI J4.342G; PUBCHEM 13311;
Comment: PrecursorMz=148.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
65.0387	37
75.0235	159
76.0188	67
77.0391	117
90.0342	51
91.0413	17
92.0499	388
93.0533	25
95.0497	118
102.0343	708
103.0376	62
105.0453	233
106.0483	17
110.0606	12
120.0449	179
130.0405	999
131.0435	84
148.0399	60

NAME: Isatin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 148.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: O=c(n1)c(=O)c(c2)c(ccc2)1
INCHI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00514; CAS 91-56-5; CHEBI 27539; KEGG C11129; KNAPSACK C00026981; NIKKAJI J4.342G; PUBCHEM 13311;
Comment: PrecursorMz=148.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 17
65.0387	85
74.0151	76
75.0232	612
76.0186	306
77.0388	198
90.0339	106
91.0417	71
92.0496	217
95.0493	151
100.0185	39
102.0339	999
103.0373	73
105.0449	311
106.0481	23
120.0444	117
130.04	633
131.0432	61

NAME: Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 124.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00515; CAS 59-67-6; CHEBI 15940; KEGG C00253; KNAPSACK C00000208; NIKKAJI J2.809F; PUBCHEM 3552;
Comment: PrecursorMz=124.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
124.0397	999
125.0429	59

NAME: Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 124.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00516; CAS 59-67-6; CHEBI 15940; KEGG C00253; KNAPSACK C00000208; NIKKAJI J2.809F; PUBCHEM 3552;
Comment: PrecursorMz=124.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
78.0343	44
80.0499	124
96.0447	71
106.0289	14
124.0396	999
125.0428	71

NAME: Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 124.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00517; CAS 59-67-6; CHEBI 15940; KEGG C00253; KNAPSACK C00000208; NIKKAJI J2.809F; PUBCHEM 3552;
Comment: PrecursorMz=124.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 11
78.0343	401
79.0414	78
80.0499	971
81.0532	64
96.0447	634
97.0479	44
106.0289	26
122.024	19
124.0396	999
125.0428	67
140.0346	22

NAME: Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 124.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00518; CAS 59-67-6; CHEBI 15940; KEGG C00253; KNAPSACK C00000208; NIKKAJI J2.809F; PUBCHEM 3552;
Comment: PrecursorMz=124.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 7
78.0342	833
79.0418	484
80.0497	999
81.0532	99
96.0447	944
97.0479	66
124.0396	265

NAME: Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 124.039306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: OC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00519; CAS 59-67-6; CHEBI 15940; KEGG C00253; KNAPSACK C00000208; NIKKAJI J2.809F; PUBCHEM 3552;
Comment: PrecursorMz=124.039306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
78.0344	900
79.0421	797
80.0498	999
81.0532	62
96.0446	920
97.0479	76

NAME: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(O)=O
INCHI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00520; CAS 586-38-9; CHEMSPIDER 10977; PUBCHEM 11461;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 9
94.0417	53
109.0652	999
110.0686	72
132.1023	10
135.0445	60
150.1129	86
151.1161	13
153.0551	218
154.0586	21

NAME: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(O)=O
INCHI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00521; CAS 586-38-9; CHEMSPIDER 10977; PUBCHEM 11461;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 18
77.0387	55
79.0545	24
81.0701	15
88.0759	32
91.0543	21
92.0258	13
94.0416	736
95.0481	102
105.0449	210
106.0481	14
107.0493	48
109.065	999
110.0683	78
125.0598	56
132.1019	36
135.0442	243
136.0476	21
150.1125	21

NAME: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(O)=O
INCHI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00522; CAS 586-38-9; CHEMSPIDER 10977; PUBCHEM 11461;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 18
77.0389	175
78.0434	16
79.0544	40
88.0758	15
91.0544	22
92.0257	192
93.0304	17
94.0413	999
95.0485	290
96.0522	21
105.0447	574
106.0478	45
107.0491	48
108.0568	34
109.0647	234
110.0681	20
125.0596	71
135.0549	94

NAME: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(O)=O
INCHI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00523; CAS 586-38-9; CHEMSPIDER 10977; PUBCHEM 11461;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
66.0465	17
77.0389	292
78.045	20
79.0546	32
91.0542	15
92.0259	580
93.0311	49
94.0416	999
95.049	397
96.0526	25
105.0451	702
106.0482	53
107.0494	18
108.0571	35
109.0649	50
111.0445	12
125.0601	20
135.0556	30

NAME: m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: COc(c1)cc(cc1)C(O)=O
INCHI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00524; CAS 586-38-9; CHEMSPIDER 10977; PUBCHEM 11461;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
65.0382	27
66.0464	44
77.0388	415
78.0456	62
79.0541	23
92.026	999
93.0314	90
94.0416	865
95.049	400
96.0525	27
105.045	797
106.048	64
108.0571	22
111.0447	17

NAME: Thioinosinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 365.031536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=ZKRFOXLVOKTUTA-KQYNXXCUSA-N
COLLISIONENERGY: 10
FORMULA: C10H13N4O7PS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00525; CAS 53-83-8; CHEMSPIDER 2298861; PUBCHEM 5184161;
Comment: PrecursorMz=365.031536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 8
97.0285	17
153.0232	999
154.0253	56
155.019	46
213.0154	13
365.0316	320
366.0342	35
367.0291	16

NAME: Thioinosinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 365.031536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=ZKRFOXLVOKTUTA-KQYNXXCUSA-N
COLLISIONENERGY: 20
FORMULA: C10H13N4O7PS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00526; CAS 53-83-8; CHEMSPIDER 2298861; PUBCHEM 5184161;
Comment: PrecursorMz=365.031536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
97.0283	46
153.0232	999
154.0253	49
155.0192	44

NAME: Thioinosinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 365.031536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=ZKRFOXLVOKTUTA-KQYNXXCUSA-N
COLLISIONENERGY: 30
FORMULA: C10H13N4O7PS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00527; CAS 53-83-8; CHEMSPIDER 2298861; PUBCHEM 5184161;
Comment: PrecursorMz=365.031536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
97.0285	49
153.0233	999
154.0253	50
155.0192	44

NAME: Thioinosinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 365.031536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=ZKRFOXLVOKTUTA-KQYNXXCUSA-N
COLLISIONENERGY: 40
FORMULA: C10H13N4O7PS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00528; CAS 53-83-8; CHEMSPIDER 2298861; PUBCHEM 5184161;
Comment: PrecursorMz=365.031536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
97.0281	54
153.0231	999
154.0251	52
155.0189	43

NAME: Thioinosinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 365.031536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=ZKRFOXLVOKTUTA-KQYNXXCUSA-N
COLLISIONENERGY: 50
FORMULA: C10H13N4O7PS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00529; CAS 53-83-8; CHEMSPIDER 2298861; PUBCHEM 5184161;
Comment: PrecursorMz=365.031536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
97.0287	52
119.0357	53
126.0126	16
153.0234	999
154.0254	48
155.0192	37

NAME: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 281.174736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
INCHI: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
INCHIKEY: InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N
COLLISIONENERGY: 10
FORMULA: C16H24O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00530; CAS 20350-15-6; CHEMSPIDER 4449949; PUBCHEM 5287620;
Comment: PrecursorMz=281.174736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 61
95.0853	20
99.081	13
105.0715	15
107.0866	14
109.1017	14
113.0969	29
117.0703	18
119.0863	20
121.1019	29
123.118	29
129.07	11
131.0863	39
133.102	43
135.1166	17
137.0615	11
139.0401	11
141.0557	11
143.0859	16
145.102	25
147.1171	18
149.06	53
151.0758	114
152.079	11
157.1015	27
159.1172	90
160.1225	16
161.0605	35
161.1331	26
163.1487	263
164.1523	24
165.0915	27
167.0707	33
171.1168	22
173.1328	34
175.0759	49
177.0911	18
179.0885	15
181.0862	13
183.1171	24
185.0809	19
185.1327	94
189.0912	48
193.0871	11
199.1482	325
200.1515	50
201.1629	22
203.1066	27
209.1327	28
217.1586	139
218.1625	17
219.1383	20
227.1432	158
228.1462	27
235.169	23
245.1538	999
246.157	168
247.1597	15
263.1645	360
264.1681	56
281.1749	280
282.1783	45

NAME: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 281.174736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
INCHI: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
INCHIKEY: InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N
COLLISIONENERGY: 20
FORMULA: C16H24O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00531; CAS 20350-15-6; CHEMSPIDER 4449949; PUBCHEM 5287620;
Comment: PrecursorMz=281.174736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 79
91.0559	52
93.0694	66
95.0856	196
99.0081	50
101.023	66
105.0701	164
107.0861	140
109.1019	142
111.0443	43
113.0601	58
117.0703	270
119.0868	229
121.1017	293
123.044	91
123.1177	151
125.0602	38
129.0705	199
131.0857	306
132.089	41
133.0651	323
134.1069	38
135.1172	106
137.0591	68
139.0393	121
141.0554	50
143.0855	259
144.0902	43
145.1014	288
146.1066	34
147.0812	191
149.0599	278
149.1327	65
151.076	380
157.101	379
158.1048	36
159.117	667
160.1235	195
161.0603	161
161.1316	103
163.0755	230
163.1484	499
164.1519	58
165.0912	79
167.0701	112
171.116	172
172.1205	24
173.1316	148
175.0758	262
175.1478	48
176.0784	32
177.0906	114
178.0951	23
179.0711	49
181.0886	31
183.1171	93
185.1319	372
186.136	67
187.1129	24
189.0907	248
189.1634	108
190.0942	44
191.0884	23
193.0843	40
197.1327	27
199.1479	999
200.1507	130
201.1628	61
203.1067	162
209.1329	75
217.1582	175
218.1627	35
219.1364	33
227.1427	252
228.145	24
235.1695	34
245.1534	649
246.1571	111
247.1568	21
263.1635	64

NAME: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 281.174736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
INCHI: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
INCHIKEY: InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N
COLLISIONENERGY: 30
FORMULA: C16H24O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00532; CAS 20350-15-6; CHEMSPIDER 4449949; PUBCHEM 5287620;
Comment: PrecursorMz=281.174736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 82
81.0695	100
91.0546	179
93.0704	190
95.0855	438
99.0081	138
101.024	184
105.0701	517
106.0737	57
107.0858	320
109.1015	203
111.0448	93
113.0605	147
115.0545	57
117.0704	771
118.0738	92
119.0858	665
120.0886	50
121.1011	344
123.0442	95
123.1177	154
128.0624	90
129.0699	582
130.0749	99
131.0858	999
132.0901	101
133.1017	502
134.108	85
135.0807	106
137.0609	71
139.0387	155
141.0551	78
142.0782	89
143.0857	913
144.0907	132
145.1012	494
146.1054	71
147.0805	257
149.0597	305
149.1323	65
150.0636	45
151.0754	242
152.0795	37
153.0698	36
154.8533	33
155.085	64
157.1009	602
158.1058	89
159.1169	560
160.1241	293
161.0599	184
163.1482	538
164.1514	39
165.0905	49
167.0702	91
169.1008	34
170.1076	81
171.1163	242
173.1321	139
175.0751	236
175.1466	44
176.0778	33
177.0911	53
181.1011	90
183.1163	70
184.1238	34
185.1317	349
186.1356	62
189.0909	189
189.1634	86
190.0957	51
191.0696	34
197.1315	30
199.1472	503
200.1518	86
201.1268	34
203.1059	77
217.1581	109
227.1418	59
245.1537	81
949.7478	34
971.3426	31
998.5657	30

NAME: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 281.174736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
INCHI: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
INCHIKEY: InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N
COLLISIONENERGY: 40
FORMULA: C16H24O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00533; CAS 20350-15-6; CHEMSPIDER 4449949; PUBCHEM 5287620;
Comment: PrecursorMz=281.174736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 64
79.0524	60
81.0684	111
91.0544	208
93.0698	219
95.0858	321
99.0077	127
101.0244	117
103.0556	71
105.0366	63
105.0705	954
106.075	53
107.0862	210
109.1019	105
111.0817	45
113.0609	155
115.0551	194
116.0616	74
117.0707	999
118.0747	119
119.0865	554
120.0905	74
121.1015	367
123.117	128
128.0625	301
129.0704	758
130.0757	106
131.0862	746
132.0902	135
133.0656	346
134.1062	41
135.0812	106
137.0615	41
139.0395	78
141.0712	107
142.0781	166
143.0861	603
144.0913	100
145.1014	342
146.1049	53
147.081	203
149.0598	73
151.0757	96
152.0647	32
153.07	35
155.087	131
156.0921	75
157.1017	413
158.1053	114
159.1175	180
160.1242	53
161.0602	88
163.149	99
167.0853	39
169.1015	45
170.1088	73
171.0806	59
171.1166	146
172.0852	34
175.0755	37
176.078	41
179.0895	31
185.1319	100
189.0902	37
199.1485	76

NAME: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 281.174736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
INCHI: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
INCHIKEY: InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N
COLLISIONENERGY: 50
FORMULA: C16H24O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00534; CAS 20350-15-6; CHEMSPIDER 4449949; PUBCHEM 5287620;
Comment: PrecursorMz=281.174736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 45
79.0524	108
81.0676	72
91.0545	529
92.0553	63
93.0695	205
95.0851	229
99.0083	133
101.0237	184
103.0555	227
104.0612	62
105.0704	939
106.075	95
107.0867	222
109.1028	92
113.0603	153
115.0546	491
116.0616	121
117.0703	881
118.0751	146
119.0863	403
121.1021	116
128.0628	999
129.0702	707
130.0766	181
131.0858	575
132.0902	82
133.0652	146
135.0452	51
141.0707	233
142.0783	326
143.0858	381
144.091	80
145.1017	204
147.0817	73
149.0599	53
152.0629	58
153.0703	48
155.0611	260
156.0927	37
157.1016	178
159.1167	67
161.0962	38
167.0859	42
169.1015	85
171.1168	75

NAME: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 854.338236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O
INCHI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
INCHIKEY: InChIKey=RCINICONZNJXQF-VAZQATRQSA-N
COLLISIONENERGY: 10
FORMULA: C47H51NO14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00535; CAS 33069-62-4; CHEBI 45863; KEGG C07394; KNAPSACK C00002365; NIKKAJI J17.834I; PUBCHEM 9598;
Comment: PrecursorMz=854.338236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 35
268.0969	140
269.1001	24
286.1075	468
287.1107	69
309.1486	21
327.1592	33
369.1698	14
387.1806	37
390.134	17
405.1911	17
447.2019	18
449.1964	27
491.2068	37
492.2104	11
509.2175	293
510.2207	82
511.2235	15
551.228	259
552.2313	78
553.234	15
569.2386	478
570.2421	146
571.2447	28
776.3071	108
777.3103	49
778.3133	13
794.3176	28
795.3208	14
836.3285	108
837.332	55
838.335	16
854.3396	999
855.3429	497
856.3458	143
857.3485	25

NAME: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 854.338236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O
INCHI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
INCHIKEY: InChIKey=RCINICONZNJXQF-VAZQATRQSA-N
COLLISIONENERGY: 20
FORMULA: C47H51NO14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00536; CAS 33069-62-4; CHEBI 45863; KEGG C07394; KNAPSACK C00002365; NIKKAJI J17.834I; PUBCHEM 9598;
Comment: PrecursorMz=854.338236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 52
105.0335	13
122.06	14
133.1012	15
177.0545	11
240.1019	67
263.1432	19
268.097	314
269.1003	50
281.1537	38
286.1077	999
287.1109	148
288.1131	16
291.138	29
299.1643	19
309.1487	122
310.1521	23
327.1593	186
328.1627	35
329.1385	13
345.1698	35
369.1698	64
370.1731	13
387.1805	125
388.1838	28
390.134	34
405.191	24
429.1911	19
431.1857	21
447.2014	49
448.2048	13
449.1962	67
450.1995	18
491.2066	71
492.21	21
509.2172	632
510.2205	175
511.2233	31
551.2276	242
552.231	73
553.2337	15
569.2382	264
570.2416	83
571.2443	17
655.2542	37
656.2574	15
776.3068	77
777.3098	37
778.3124	10
794.3174	15
854.3385	148
855.342	71
856.3449	23

NAME: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 854.338236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O
INCHI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
INCHIKEY: InChIKey=RCINICONZNJXQF-VAZQATRQSA-N
COLLISIONENERGY: 30
FORMULA: C47H51NO14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00537; CAS 33069-62-4; CHEBI 45863; KEGG C07394; KNAPSACK C00002365; NIKKAJI J17.834I; PUBCHEM 9598;
Comment: PrecursorMz=854.338236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 69
105.0338	66
122.0604	86
133.065	22
149.06	17
151.0756	15
159.0807	16
161.0962	25
167.0704	14
177.0546	33
195.0652	19
221.1323	13
223.1116	12
225.127	10
235.148	18
237.1272	23
239.1428	25
240.1018	263
241.1051	37
249.1272	14
251.1428	12
253.1585	22
255.1379	10
263.1429	57
264.1465	11
265.1223	11
267.1378	28
268.0967	230
269.1001	37
279.1377	17
281.1535	94
282.1569	18
285.1481	14
286.1075	999
287.1107	155
288.1131	18
291.1379	64
292.1412	12
297.1484	16
299.164	49
309.1485	221
310.152	43
327.1592	273
328.1625	51
329.1383	10
345.1698	55
346.173	12
351.1593	13
369.1699	66
370.1729	15
387.1804	124
388.1837	27
390.1338	16
405.1911	15
429.1913	10
431.1856	23
447.2017	20
449.1961	55
450.1995	15
491.2066	51
492.2101	16
509.2173	476
510.2207	133
511.2234	25
551.2277	46
552.2311	15
569.2382	60
570.2414	18
655.2537	27
656.2571	11

NAME: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 854.338236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O
INCHI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
INCHIKEY: InChIKey=RCINICONZNJXQF-VAZQATRQSA-N
COLLISIONENERGY: 40
FORMULA: C47H51NO14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00538; CAS 33069-62-4; CHEBI 45863; KEGG C07394; KNAPSACK C00002365; NIKKAJI J17.834I; PUBCHEM 9598;
Comment: PrecursorMz=854.338236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 112
105.0339	341
106.0371	22
118.0655	22
119.0859	21
121.0652	33
122.0605	401
123.0641	28
133.0652	70
135.081	24
136.0762	23
137.0602	11
139.0758	11
143.0859	14
145.1014	14
147.0808	24
149.0963	55
151.0756	45
157.1015	14
159.0807	48
161.0963	70
163.0756	12
165.0549	11
167.0705	41
169.1013	13
171.1168	12
173.0962	21
175.0755	28
177.0547	74
179.0702	17
183.1167	19
185.0958	15
187.1116	16
189.0911	19
193.0861	12
195.0652	36
197.1142	18
199.1118	18
203.1066	12
207.1165	14
209.1323	35
210.0917	23
211.1118	34
213.0761	17
213.1272	22
215.1065	14
221.1322	51
223.1117	37
225.1272	39
227.1425	15
229.1224	15
233.1319	10
235.148	58
236.1516	12
237.1273	72
238.1316	15
239.1429	86
240.1018	781
241.1053	106
245.1324	21
247.1477	11
248.1191	13
249.1271	44
251.1427	38
253.1585	62
254.1619	12
255.1379	35
257.1533	20
261.1271	13
263.143	136
264.1465	27
265.1225	31
266.1286	12
267.1377	81
268.0968	160
269.0812	51
271.1689	18
273.1272	16
279.1378	37
281.1536	195
282.1569	37
283.133	25
284.1386	11
285.1483	37
286.1075	999
287.1107	152
288.1132	17
291.138	111
292.1412	21
297.1484	35
299.1641	96
300.1675	19
309.1486	325
310.152	65
315.1594	13
327.1593	353
328.1627	69
341.1747	10
345.1698	81
346.1732	17
351.1593	16
369.1699	57
370.173	13
387.1806	101
388.1841	22
405.1908	10
431.1855	19
449.1962	42
450.1996	12
491.2065	26
509.2173	286
510.2207	81
511.2231	16

NAME: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 854.338236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O
INCHI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
INCHIKEY: InChIKey=RCINICONZNJXQF-VAZQATRQSA-N
COLLISIONENERGY: 50
FORMULA: C47H51NO14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00539; CAS 33069-62-4; CHEBI 45863; KEGG C07394; KNAPSACK C00002365; NIKKAJI J17.834I; PUBCHEM 9598;
Comment: PrecursorMz=854.338236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 145
91.0542	19
93.0698	12
105.0339	775
106.0372	68
107.0857	22
109.0651	18
118.0654	86
119.0858	50
121.0651	74
122.0604	697
123.0641	51
125.06	11
131.0856	20
133.065	124
134.0686	14
135.0806	46
136.076	56
137.06	25
139.0756	23
143.0856	31
145.1014	32
147.0805	58
149.0962	116
150.0998	14
151.0754	73
155.0858	12
157.1013	36
159.0806	91
160.0854	13
161.0962	131
162.0999	14
163.0756	27
165.0547	23
167.0703	67
169.1011	34
171.0805	29
173.0962	49
175.0754	54
177.0546	103
178.0581	13
179.0702	30
181.1009	26
183.1167	45
185.0959	41
187.1117	37
189.0909	36
191.0702	17
193.1011	30
194.1073	11
195.1165	63
196.1219	15
197.0961	48
199.1116	45
201.1272	19
203.1065	18
205.1219	11
206.1086	26
207.1163	35
208.1229	14
209.1323	81
210.0918	45
211.1117	80
212.1163	15
213.1272	46
215.1064	25
217.1222	13
219.1163	16
220.1241	23
221.1323	94
222.1365	20
223.1116	74
224.1175	25
225.1272	71
226.1314	13
227.1428	35
229.1223	32
230.1089	11
231.1022	13
233.1317	24
234.1036	14
235.148	107
236.1514	21
237.1273	127
238.1326	31
239.143	140
240.1019	999
241.1053	158
242.1078	16
243.1023	14
245.1323	41
247.1124	15
248.1193	34
249.1269	69
250.1318	17
251.1428	63
252.1466	14
253.1587	105
254.1619	22
255.1378	62
256.1422	13
257.1533	31
261.1273	18
263.1429	179
264.1466	40
265.1224	46
266.1288	24
267.1378	112
268.097	83
269.0812	58
269.1171	33
270.0844	11
271.1693	33
273.1276	25
276.1145	14
279.138	49
280.1422	12
281.1537	230
282.157	43
283.1329	38
284.1384	12
285.1484	48
286.1074	542
287.1108	88
288.1139	12
291.138	114
292.1416	27
297.1487	47
299.1641	109
300.1678	24
309.1486	263
310.152	57
315.159	20
327.1593	264
328.1626	59
345.1698	70
346.1733	16
351.1589	11
359.1854	11
369.1697	32
387.1805	46
388.1837	12
431.1852	11
449.196	20
509.2172	66
510.2207	23

NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=MERDNJKHMKQNFC-PGCPQKQNSA-N
COLLISIONENERGY: 10
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00544; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 12
437.2687	29
455.2793	363
456.2826	97
457.2854	14
473.2898	22
497.2896	130
498.293	37
515.3004	999
516.3037	290
517.3064	53
533.3106	89
534.3141	26

NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=MERDNJKHMKQNFC-PGCPQKQNSA-N
COLLISIONENERGY: 20
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00545; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 17
143.1071	49
233.1172	33
367.191	13
385.2015	13
387.217	15
399.2168	25
429.2276	14
437.2691	95
438.2725	26
455.28	999
456.2832	265
457.286	45
473.2903	21
497.2902	62
498.2936	18
515.3008	105
516.3042	31

NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=MERDNJKHMKQNFC-PGCPQKQNSA-N
COLLISIONENERGY: 30
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00546; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 54
109.1019	16
125.0967	67
127.1123	42
143.1072	229
144.1106	19
145.1019	15
165.0548	13
177.0548	134
178.0585	13
187.1483	17
203.1432	31
204.1499	16
205.1587	75
206.1623	10
215.107	12
217.1588	21
222.1614	40
223.1679	17
233.1174	346
234.1208	48
235.1327	38
249.1123	22
251.1278	11
257.1174	12
285.1489	14
295.1332	12
299.1647	20
311.1647	12
313.1804	12
351.196	25
353.1757	12
363.196	11
367.1913	51
368.1948	12
369.2057	12
381.2066	83
382.21	20
383.1861	19
385.2016	38
387.2173	90
388.2206	22
399.2175	223
400.2208	56
401.224	10
403.2125	15
419.259	25
437.2694	172
438.2729	47
455.2802	999
456.2835	269
457.2864	48
473.2908	12
497.2907	30
515.3013	16

NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=MERDNJKHMKQNFC-PGCPQKQNSA-N
COLLISIONENERGY: 40
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00547; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 98
97.1008	20
99.0805	28
107.0855	39
109.1012	43
119.0858	29
121.101	21
125.0961	289
126.0995	24
127.1118	79
131.0856	18
133.101	38
135.0804	17
137.0957	18
143.1067	550
144.1097	37
145.1011	70
147.1167	25
149.0961	19
151.1116	23
155.1065	12
159.1166	17
161.1323	28
163.1115	21
165.0542	77
175.1476	14
177.0543	658
178.0577	66
179.0336	42
187.1477	59
191.0698	27
199.1473	12
201.054	20
201.1266	20
203.1423	82
204.1494	49
205.1579	155
206.1613	23
211.0747	17
215.1059	39
217.0853	73
217.158	45
221.1166	17
222.1607	103
223.1666	30
229.0849	51
231.1007	18
233.1166	999
234.1199	132
235.1312	52
241.0852	21
243.1009	44
249.1116	42
251.127	26
255.1007	29
257.1164	40
259.1319	22
267.1372	30
269.1169	11
271.1324	26
273.1472	13
277.1212	11
281.1163	21
282.1227	12
283.1319	27
285.1475	40
287.1631	17
295.1321	51
297.1475	25
299.1633	44
309.1479	19
311.1631	26
313.1785	18
333.1842	12
339.1943	19
349.179	11
351.1948	64
352.1984	14
353.1752	18
363.1945	21
365.21	15
367.1896	66
368.1934	16
369.2045	22
381.2052	163
382.2087	41
383.1846	130
384.1883	33
385.1995	39
387.2159	150
388.2192	33
399.2159	187
400.2191	44
419.2568	21
437.2678	115
438.2709	35
455.2784	219
456.2819	63
457.2841	12

NAME: Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=MERDNJKHMKQNFC-PGCPQKQNSA-N
COLLISIONENERGY: 50
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00548; CAS 32450-25-2; CHEMSPIDER 476820; PUBCHEM 547841;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 116
85.0637	12
97.1017	37
99.0806	44
107.0859	97
109.1015	40
113.0967	12
119.0861	53
121.1018	33
123.0806	16
125.0966	278
126.1	24
127.0759	47
131.0861	33
133.1016	64
135.0809	37
136.0884	36
137.0962	31
143.107	327
144.1104	29
145.1016	81
146.1054	12
147.117	30
149.0962	33
151.1123	29
157.1014	15
159.1172	32
161.0965	46
163.1119	25
165.0549	152
166.0582	15
173.0963	16
175.1118	25
177.0548	999
178.058	96
179.0339	80
187.1119	48
189.0549	20
189.1277	19
191.0703	60
193.0497	13
199.0755	12
201.0909	50
203.0703	55
203.143	78
204.0776	54
205.1582	60
211.0754	37
213.0913	14
215.1065	65
217.0859	211
218.0902	35
221.1173	13
222.1614	79
223.1665	17
225.0907	19
227.0708	12
228.0777	13
229.0858	102
230.0903	21
231.1011	30
233.1173	987
234.1207	141
235.1305	29
239.1064	13
241.0864	37
242.0923	15
243.1016	73
244.1057	13
245.1169	11
247.1331	11
249.1129	30
251.1282	14
253.1223	14
255.1016	33
257.1171	37
259.1328	21
265.1223	13
267.138	40
269.1171	19
271.133	30
273.1484	16
277.1224	21
281.1175	43
282.1245	35
283.1317	35
285.1485	34
287.164	26
293.1178	12
295.133	63
296.1376	15
297.1485	26
299.1643	30
309.1488	24
311.1644	22
313.1802	12
323.1641	12
338.1875	12
339.1949	13
351.1959	55
352.1994	15
363.1954	12
365.2116	11
366.1822	14
367.1902	32
369.2058	24
372.1937	22
381.2066	65
382.2098	17
383.1858	260
384.1894	62
385.1976	18
387.2167	60
388.2206	15
399.217	37
437.2692	29
455.2793	23

NAME: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=LNHBZLVBPXKQDO-ZCWCYIRTSA-N
COLLISIONENERGY: 10
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00553; CAS 156759-06-7;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
223.169	13
249.1118	52
403.2118	37
473.2899	999
474.2932	266
475.2961	45
531.2951	26
532.2995	13
533.3106	70
534.3141	21

NAME: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=LNHBZLVBPXKQDO-ZCWCYIRTSA-N
COLLISIONENERGY: 20
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00554; CAS 156759-06-7;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 20
179.0337	17
189.1634	28
207.1739	25
223.1688	146
224.1724	19
249.1118	769
250.115	105
251.1177	12
385.2003	16
389.1957	13
403.2111	608
404.2145	129
405.2169	21
415.2108	13
455.2789	26
471.2737	23
472.278	13
473.2892	999
474.2927	273
475.2952	46

NAME: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=LNHBZLVBPXKQDO-ZCWCYIRTSA-N
COLLISIONENERGY: 30
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00555; CAS 156759-06-7;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 24
121.1021	15
165.0185	11
179.034	216
180.0376	21
189.1638	40
205.1585	26
207.1742	30
223.1691	132
224.1727	18
249.1121	999
250.1155	129
251.118	15
367.1909	15
385.2014	51
386.2049	12
389.1963	37
403.2121	790
404.2154	172
405.2186	26
415.2117	12
437.2692	13
455.2797	17
473.2902	129
474.2936	36

NAME: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=LNHBZLVBPXKQDO-ZCWCYIRTSA-N
COLLISIONENERGY: 40
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00556; CAS 156759-06-7;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 32
119.086	13
121.1015	56
143.1069	11
147.117	15
163.1479	13
165.0182	66
179.0338	999
180.0371	82
181.0396	11
189.1634	79
190.1669	11
193.0491	11
197.0441	11
203.1425	10
205.1581	44
207.1738	37
223.1687	95
224.172	14
231.1011	12
233.1169	11
249.1118	986
250.115	125
251.1175	14
287.1276	10
367.1905	23
385.2008	57
386.2045	13
389.1958	26
403.2114	368
404.2147	80
405.2177	13
473.2893	14

NAME: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 533.310896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
INCHI: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
INCHIKEY: InChIKey=LNHBZLVBPXKQDO-ZCWCYIRTSA-N
COLLISIONENERGY: 50
FORMULA: C30H44O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00557; CAS 156759-06-7;
Comment: PrecursorMz=533.310896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
121.1017	40
165.0182	77
179.0338	999
180.0371	82
189.1634	26
193.0491	15
205.1581	22
219.0648	12
223.1687	23
249.1116	295
250.1149	38
385.2008	16
403.2114	49
404.2144	12

NAME: Lapachol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
INCHIKEY: InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00558; CAS 84-79-7; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12552;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
187.0387	48
201.0545	11
225.0907	25
241.0856	14
243.1014	999
244.1046	143
245.1073	15

NAME: Lapachol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
INCHIKEY: InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00559; CAS 84-79-7; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12552;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
159.0442	62
173.0598	14
183.0441	55
187.0391	999
188.0424	103
197.0961	22
201.0546	124
202.0579	14
223.075	10
225.091	119
226.0944	17
243.1015	404
244.1049	57

NAME: Lapachol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
INCHIKEY: InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00560; CAS 84-79-7; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12552;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 21
105.0338	23
131.0494	26
133.0286	15
155.0495	60
159.0444	990
160.0478	81
173.0599	28
179.0855	24
183.0441	119
184.0477	14
187.0392	999
188.0424	104
197.0961	15
200.0469	11
201.0545	39
207.0804	13
210.0675	14
214.0623	12
225.0909	28
228.0779	10
243.1014	12

NAME: Lapachol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
INCHIKEY: InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00561; CAS 84-79-7; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12552;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 14
103.0543	85
105.0337	105
131.0492	112
145.0648	15
155.0494	86
159.0443	999
160.0476	82
173.0598	11
178.0776	13
179.085	15
181.0647	11
183.044	35
187.0389	108
188.0424	13

NAME: Lapachol; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 243.101566
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
INCHI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
INCHIKEY: InChIKey=CIEYTVIYYGTCCI-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H14O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00562; CAS 84-79-7; KEGG C10366; KNAPSACK C00002835; NIKKAJI J4.900J; PUBCHEM 12552;
Comment: PrecursorMz=243.101566, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 34
95.0491	25
103.0545	643
104.0577	50
105.0339	527
106.0374	38
113.0388	54
115.0545	65
117.0699	22
127.0543	77
128.0613	27
129.0697	24
131.0493	356
132.053	31
133.0288	12
141.0698	29
143.0492	12
145.0647	43
149.0233	25
152.0618	36
153.0694	37
154.077	15
155.0495	186
156.0529	23
157.0649	11
159.0441	999
160.0474	102
165.0698	42
171.0438	12
176.0619	10
178.0774	73
179.0839	24
181.0648	43
183.0439	19
187.0387	24

NAME: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00568; CAS 58-08-2; CHEBI 27732; KEGG C07481; KNAPSACK C00001492; NIKKAJI J2.330B; PUBCHEM 9684;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
138.0666	18
195.0877	999
196.0903	81

NAME: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00569; CAS 58-08-2; CHEBI 27732; KEGG C07481; KNAPSACK C00001492; NIKKAJI J2.330B; PUBCHEM 9684;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
110.072	37
138.0667	847
139.0695	46
195.0876	999
196.0903	84

NAME: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00570; CAS 58-08-2; CHEBI 27732; KEGG C07481; KNAPSACK C00001492; NIKKAJI J2.330B; PUBCHEM 9684;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 9
83.0588	14
109.0399	22
110.0718	207
111.0566	13
123.0432	74
138.0667	999
139.0694	64
195.0873	138
196.0903	13

NAME: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00571; CAS 58-08-2; CHEBI 27732; KEGG C07481; KNAPSACK C00001492; NIKKAJI J2.330B; PUBCHEM 9684;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
81.0419	13
82.0505	10
83.0587	132
97.037	13
108.0547	21
109.04	148
110.0714	522
111.0566	45
111.0747	26
123.0429	889
124.0454	49
135.0671	20
136.0505	26
138.0663	999
139.0693	65
151.0614	11
154.0608	14
195.0867	31

NAME: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00572; CAS 58-08-2; CHEBI 27732; KEGG C07481; KNAPSACK C00001492; NIKKAJI J2.330B; PUBCHEM 9684;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 15
81.0433	15
82.053	17
83.0589	105
97.0394	14
108.0566	25
109.033	10
109.0406	90
110.0718	137
122.0354	13
123.0435	999
124.0467	51
135.0663	18
136.0515	14
138.0667	142
139.0691	14

NAME: Reserpine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(c(c6)cc(OC)c(c6OC)OC)(O[C@@H]([C@@H]5OC)C[C@@](C1)([H])[C@]([C@@H]5C(OC)=O)([H])C[C@@](c42)([H])N1CCc2c(c(n4)3)ccc(OC)c3)=O
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 10
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00573; CAS 50-55-5; CHEBI 28487; KEGG C06539; KNAPSACK C00001763; NIKKAJI J1.359E; PUBCHEM 8769;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
607.2662	12
609.2823	999
610.2854	325
611.288	77
612.2906	12

NAME: Reserpine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(c(c6)cc(OC)c(c6OC)OC)(O[C@@H]([C@@H]5OC)C[C@@](C1)([H])[C@]([C@@H]5C(OC)=O)([H])C[C@@](c42)([H])N1CCc2c(c(n4)3)ccc(OC)c3)=O
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 20
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00574; CAS 50-55-5; CHEBI 28487; KEGG C06539; KNAPSACK C00001763; NIKKAJI J1.359E; PUBCHEM 8769;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
397.212	18
607.2641	12
609.2802	999
610.2834	321
611.2859	75
612.2885	12

NAME: Reserpine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(c(c6)cc(OC)c(c6OC)OC)(O[C@@H]([C@@H]5OC)C[C@@](C1)([H])[C@]([C@@H]5C(OC)=O)([H])C[C@@](c42)([H])N1CCc2c(c(n4)3)ccc(OC)c3)=O
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 30
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00575; CAS 50-55-5; CHEBI 28487; KEGG C06539; KNAPSACK C00001763; NIKKAJI J1.359E; PUBCHEM 8769;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
174.0912	36
195.0648	153
196.0682	15
236.1275	11
365.1856	18
397.2122	203
398.2153	51
436.1964	11
448.1965	35
577.254	16
607.2645	18
608.2682	12
609.2803	999
610.2835	339
611.2861	80
612.2884	13

NAME: Reserpine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(c(c6)cc(OC)c(c6OC)OC)(O[C@@H]([C@@H]5OC)C[C@@](C1)([H])[C@]([C@@H]5C(OC)=O)([H])C[C@@](c42)([H])N1CCc2c(c(n4)3)ccc(OC)c3)=O
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 40
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00576; CAS 50-55-5; CHEBI 28487; KEGG C06539; KNAPSACK C00001763; NIKKAJI J1.359E; PUBCHEM 8769;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 38
148.076	11
160.0757	14
174.0913	484
175.0946	51
188.1066	23
192.1016	51
195.0651	999
196.0683	104
197.0702	11
200.1067	21
204.1016	17
215.1174	18
224.1277	65
236.1278	107
237.1311	15
322.1437	11
333.1596	11
336.1593	43
348.1594	19
365.1861	127
366.1889	30
368.1858	40
380.1861	14
395.1965	13
397.2124	617
398.2155	144
399.218	21
434.1811	19
436.1965	44
437.1997	10
448.1968	198
449.1998	47
577.2542	38
578.2573	13
607.2643	17
609.2804	458
610.2837	159
611.2865	37

NAME: Reserpine; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: C(c(c6)cc(OC)c(c6OC)OC)(O[C@@H]([C@@H]5OC)C[C@@](C1)([H])[C@]([C@@H]5C(OC)=O)([H])C[C@@](c42)([H])N1CCc2c(c(n4)3)ccc(OC)c3)=O
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 50
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00577; CAS 50-55-5; CHEBI 28487; KEGG C06539; KNAPSACK C00001763; NIKKAJI J1.359E; PUBCHEM 8769;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 41
148.0766	16
152.0475	13
159.0686	16
160.0763	29
161.0831	11
162.0918	10
167.0707	23
174.0919	730
175.0952	78
186.0917	14
188.1072	29
192.1023	72
195.0658	999
196.0689	106
197.0711	12
200.1072	33
204.1023	24
214.1106	11
215.1179	13
224.1285	47
236.1286	99
237.1317	13
238.1229	14
276.139	16
304.1339	13
322.1448	11
333.1608	11
336.1607	47
337.1635	12
348.1608	17
365.1874	103
366.1905	26
368.187	21
395.1979	13
397.2136	184
398.2169	43
436.198	12
448.1981	85
449.2014	21
609.282	29
610.2852	11

NAME: Quercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 10
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00578; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
129.0553	78
147.0655	71
303.05	999
304.0534	158
305.0558	26
449.1082	128
450.1113	31

NAME: Quercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 20
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00579; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
85.0266	22
129.0551	137
130.0588	10
147.0654	43
303.0496	999
304.0529	167
305.055	28

NAME: Quercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 30
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00580; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 6
85.0272	23
129.0552	64
147.0656	14
303.0495	999
304.0528	153
305.0553	27

NAME: Quercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 40
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00581; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 5
85.0276	40
129.0552	43
303.0501	999
304.0535	162
305.0551	24

NAME: Quercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 50
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00582; CAS 522-12-3; CHEBI 17558; KEGG C01750; KNAPSACK C00005374; NIKKAJI J1.578D; PUBCHEM 4883;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 15
85.0261	41
129.0551	42
137.024	30
153.019	43
165.0182	31
183.0296	10
201.0548	13
229.0491	44
247.0604	23
257.0445	46
274.048	17
285.0399	29
303.0503	999
304.0535	160
305.0559	30

NAME: Rutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 10
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00588; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 14
129.0552	15
147.0654	16
303.0494	528
304.0529	74
305.0548	14
449.107	60
450.1103	15
465.1021	530
466.1054	114
467.1077	25
611.1593	999
612.1625	291
613.1651	75
614.1679	14

NAME: Rutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 20
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00589; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 10
129.0551	50
147.0655	42
303.0499	999
304.0531	166
305.055	23
449.1079	11
465.1028	322
466.106	72
467.1085	16
611.1599	17

NAME: Rutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 30
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00590; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
129.0554	47
145.0503	18
147.0658	19
303.0501	999
304.0533	159
305.0555	27
465.1037	16

NAME: Rutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 40
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00591; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 7
85.0271	16
127.0396	12
129.0552	43
145.05	19
303.0505	999
304.0538	160
305.0559	24

NAME: Rutin; LC-ESI-QTOF; MS2; [M+H]+; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: maXis (Bruker Daltonics)
Authors: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
License: CC BY-NC
SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 50
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank FIO00592; CAS 153-18-4; CHEBI 28527; KEGG C05625; KNAPSACK C00005413; NIKKAJI J818D; PUBCHEM 7941;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
85.0271	19
127.0395	13
129.0551	25
303.0495	999
304.0528	163
305.0549	26

NAME: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 695
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
INCHI: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
INCHIKEY: InChIKey=NNISLDGFPWIBDF-NGHSNJJFSA-N
COLLISIONENERGY: 15.0
FORMULA: C20H35NO16
RETENTIONTIME: 7.08
IONMODE: Positive
Links: MassBank FU000001; CHEMSPIDER 24606097; KEGG G00319; OligosaccharideDataBase man 547428; OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85;
Comment: PrecursorMz=695, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 8
370.8	366
371.4	34
532	65
532.6	333
533.3	58
694.1	510
694.8	999
695.4	62

NAME: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 695
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
INCHI: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
INCHIKEY: InChIKey=NNISLDGFPWIBDF-NGHSNJJFSA-N
COLLISIONENERGY: 20.0
FORMULA: C20H35NO16
RETENTIONTIME: 7.088
IONMODE: Positive
Links: MassBank FU000002; CHEMSPIDER 24606097; KEGG G00319; OligosaccharideDataBase man 547428; OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85;
Comment: PrecursorMz=695, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 10
324.9	65
370.8	999
371.3	106
486.8	31
532	68
532.7	413
533.3	46
693.9	50
694.5	232
695.3	114

NAME: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 695
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
INCHI: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
INCHIKEY: InChIKey=NNISLDGFPWIBDF-NGHSNJJFSA-N
COLLISIONENERGY: 25.0
FORMULA: C20H35NO16
RETENTIONTIME: 7.071
IONMODE: Positive
Links: MassBank FU000003; CHEMSPIDER 24606097; KEGG G00319; OligosaccharideDataBase man 547428; OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85;
Comment: PrecursorMz=695, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 10
324.9	146
354.1	21
370.2	28
370.8	999
371.4	25
486.8	23
532	26
532.6	124
533.3	31
694.6	39

NAME: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 695
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
INCHI: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
INCHIKEY: InChIKey=NNISLDGFPWIBDF-NGHSNJJFSA-N
COLLISIONENERGY: 15.0
FORMULA: C20H35NO16
RETENTIONTIME: 45.336
IONMODE: Positive
Links: MassBank FU000004; CHEMSPIDER 24606097; KEGG G00319; OligosaccharideDataBase man 547428; OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85;
Comment: PrecursorMz=695, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 10
324.9	22
370.8	433
371.4	34
532.1	117
532.8	354
533.4	55
694.1	452
694.8	999
695.5	122
696.4	22

NAME: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 695
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
INCHI: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
INCHIKEY: InChIKey=NNISLDGFPWIBDF-NGHSNJJFSA-N
COLLISIONENERGY: 20.0
FORMULA: C20H35NO16
RETENTIONTIME: 45.327
IONMODE: Positive
Links: MassBank FU000005; CHEMSPIDER 24606097; KEGG G00319; OligosaccharideDataBase man 547428; OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85;
Comment: PrecursorMz=695, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 11
324.8	67
370.2	38
370.8	999
371.4	38
486.8	28
532	21
532.6	362
533.2	103
693.9	46
694.7	199
695.4	53

NAME: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 695
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
INCHI: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
INCHIKEY: InChIKey=NNISLDGFPWIBDF-NGHSNJJFSA-N
COLLISIONENERGY: 25.0
FORMULA: C20H35NO16
RETENTIONTIME: 45.521
IONMODE: Positive
Links: MassBank FU000006; CHEMSPIDER 24606097; KEGG G00319; OligosaccharideDataBase man 547428; OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85;
Comment: PrecursorMz=695, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 8
324.9	156
353.8	35
370.2	37
370.8	999
371.3	45
486.7	23
532.7	119
694.6	26

NAME: Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O4)C(C(C(C4CO)O)O)O)C(C2COC(C3O)OC(C(C3O)O)CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H
INCHIKEY: InChIKey=VEJMLLWTNKQWKM-SHYLFXLQSA-N
COLLISIONENERGY: 15.0
FORMULA: C26H45NO21
RETENTIONTIME: 11.109
IONMODE: Positive
Links: MassBank FU000007; CHEMSPIDER 24606098; KEGG G00309; OligosaccharideDataBase man 546934; OligosaccharideDataBase2D map2 ODS=0.62 Amide=3.85;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 11
370.7	42
532.2	34
533	32
694.4	107
695.3	111
696.3	34
855.4	27
856.1	424
856.9	999
857.7	583
858.5	174

NAME: Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O4)C(C(C(C4CO)O)O)O)C(C2COC(C3O)OC(C(C3O)O)CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H
INCHIKEY: InChIKey=VEJMLLWTNKQWKM-SHYLFXLQSA-N
COLLISIONENERGY: 20.0
FORMULA: C26H45NO21
RETENTIONTIME: 11.1
IONMODE: Positive
Links: MassBank FU000008; CHEMSPIDER 24606098; KEGG G00309; OligosaccharideDataBase man 546934; OligosaccharideDataBase2D map2 ODS=0.62 Amide=3.85;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 18
324.6	35
370.1	26
370.7	508
371.4	182
372.2	45
531.9	36
532.6	326
533.4	189
534.2	74
694.1	319
695	836
696	257
696.6	32
855.5	54
856.2	483
857	999
858	589
858.7	53

NAME: Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O4)C(C(C(C4CO)O)O)O)C(C2COC(C3O)OC(C(C3O)O)CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H
INCHIKEY: InChIKey=VEJMLLWTNKQWKM-SHYLFXLQSA-N
COLLISIONENERGY: 25.0
FORMULA: C26H45NO21
RETENTIONTIME: 11.117
IONMODE: Positive
Links: MassBank FU000009; CHEMSPIDER 24606098; KEGG G00309; OligosaccharideDataBase man 546934; OligosaccharideDataBase2D map2 ODS=0.62 Amide=3.85;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 16
324.5	45
325.3	52
370.3	316
371	999
372	206
532.2	190
533	475
533.8	213
534.4	27
649.3	22
694.2	167
695.1	383
696	187
856.2	68
857.1	197
858	96

NAME: Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O4)C(C(C(C4CO)O)O)O)C(C2COC(C3O)OC(C(C3O)O)CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H
INCHIKEY: InChIKey=VEJMLLWTNKQWKM-SHYLFXLQSA-N
COLLISIONENERGY: 15.0
FORMULA: C26H45NO21
RETENTIONTIME: 24.638
IONMODE: Positive
Links: MassBank FU000010; CHEMSPIDER 24606098; KEGG G00309; OligosaccharideDataBase man 546934; OligosaccharideDataBase2D map2 ODS=0.62 Amide=3.85;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 9
370.8	50
532.4	35
694.1	34
694.8	164
695.7	64
856.1	480
857	999
858	359
858.7	87

NAME: Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O4)C(C(C(C4CO)O)O)O)C(C2COC(C3O)OC(C(C3O)O)CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H
INCHIKEY: InChIKey=VEJMLLWTNKQWKM-SHYLFXLQSA-N
COLLISIONENERGY: 20.0
FORMULA: C26H45NO21
RETENTIONTIME: 24.722
IONMODE: Positive
Links: MassBank FU000011; CHEMSPIDER 24606098; KEGG G00309; OligosaccharideDataBase man 546934; OligosaccharideDataBase2D map2 ODS=0.62 Amide=3.85;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 20
324.6	75
325.6	42
370.4	279
371.1	629
371.9	195
487	30
531.9	28
532.5	429
533.3	303
534.1	77
648.7	26
649.9	21
694	265
694.8	980
695.6	307
696.3	105
855.9	326
856.7	714
857.6	999
858.4	270

NAME: Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O4)C(C(C(C4CO)O)O)O)C(C2COC(C3O)OC(C(C3O)O)CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H
INCHIKEY: InChIKey=VEJMLLWTNKQWKM-SHYLFXLQSA-N
COLLISIONENERGY: 25.0
FORMULA: C26H45NO21
RETENTIONTIME: 24.731
IONMODE: Positive
Links: MassBank FU000012; CHEMSPIDER 24606098; KEGG G00309; OligosaccharideDataBase man 546934; OligosaccharideDataBase2D map2 ODS=0.62 Amide=3.85;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 19
324.4	41
325.1	49
370.1	104
370.8	999
371.6	294
372.3	103
487.3	33
532.2	179
533	522
534.2	164
693.6	34
694.2	171
695.2	459
695.9	109
696.6	28
856.2	59
856.9	222
857.8	36
858.6	30

NAME: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O3)C(OC(O4)C(C(C(C4CO)O)O)O)C(C(C3CO)O)O)C(C2CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H
INCHIKEY: InChIKey=RTIMYFZVHHPZAG-JXHJNBNASA-N
COLLISIONENERGY: 15.0
FORMULA: C26H45NO21
RETENTIONTIME: 10.426
IONMODE: Positive
Links: MassBank FU000013; CHEMSPIDER 24606099; KEGG G00425; OligosaccharideDataBase man 543925; OligosaccharideDataBase2D map5 ODS=1.14 Amide=3.80;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 8
370.8	112
532.8	59
694.8	34
855.6	50
856.2	509
857.2	999
858.1	349
858.7	35

NAME: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O3)C(OC(O4)C(C(C(C4CO)O)O)O)C(C(C3CO)O)O)C(C2CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H
INCHIKEY: InChIKey=RTIMYFZVHHPZAG-JXHJNBNASA-N
COLLISIONENERGY: 20.0
FORMULA: C26H45NO21
RETENTIONTIME: 10.367
IONMODE: Positive
Links: MassBank FU000014; CHEMSPIDER 24606099; KEGG G00425; OligosaccharideDataBase man 543925; OligosaccharideDataBase2D map5 ODS=1.14 Amide=3.80;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 19
324.9	43
370.2	49
370.8	999
371.5	135
372.3	54
486.6	27
532.1	165
532.9	472
533.9	104
649.2	20
694	61
694.9	168
695.6	56
696.3	33
855.7	145
856.4	496
857.2	927
858.2	386
858.7	23

NAME: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O3)C(OC(O4)C(C(C(C4CO)O)O)O)C(C(C3CO)O)O)C(C2CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H
INCHIKEY: InChIKey=RTIMYFZVHHPZAG-JXHJNBNASA-N
COLLISIONENERGY: 25.0
FORMULA: C26H45NO21
RETENTIONTIME: 10.384
IONMODE: Positive
Links: MassBank FU000015; CHEMSPIDER 24606099; KEGG G00425; OligosaccharideDataBase man 543925; OligosaccharideDataBase2D map5 ODS=1.14 Amide=3.80;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 15
324.9	72
370.4	194
370.9	999
371.4	24
372.2	79
486.5	33
532.2	126
533	345
533.8	96
694	29
694.8	68
695.6	30
856.2	55
857.1	115
858	61

NAME: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O3)C(OC(O4)C(C(C(C4CO)O)O)O)C(C(C3CO)O)O)C(C2CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H
INCHIKEY: InChIKey=RTIMYFZVHHPZAG-JXHJNBNASA-N
COLLISIONENERGY: 15.0
FORMULA: C26H45NO21
RETENTIONTIME: 43.089
IONMODE: Positive
Links: MassBank FU000016; CHEMSPIDER 24606099; KEGG G00425; OligosaccharideDataBase man 543925; OligosaccharideDataBase2D map5 ODS=1.14 Amide=3.80;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 9
370.4	38
371	100
532.1	25
532.9	78
695	40
856.1	470
857.1	999
857.9	288
858.6	83

NAME: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O3)C(OC(O4)C(C(C(C4CO)O)O)O)C(C(C3CO)O)O)C(C2CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H
INCHIKEY: InChIKey=RTIMYFZVHHPZAG-JXHJNBNASA-N
COLLISIONENERGY: 20.0
FORMULA: C26H45NO21
RETENTIONTIME: 43.198
IONMODE: Positive
Links: MassBank FU000017; CHEMSPIDER 24606099; KEGG G00425; OligosaccharideDataBase man 543925; OligosaccharideDataBase2D map5 ODS=1.14 Amide=3.80;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 19
324.6	36
370.2	50
370.8	999
371.4	154
372.3	53
486.9	21
532.2	149
532.9	590
533.8	118
534.4	21
649	21
694.2	87
695.1	205
696.1	49
855.7	85
856.3	604
857.2	911
858.1	321
858.7	23

NAME: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 857.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C1O)C(C(OC(O2)C(C(OC(O3)C(OC(O4)C(C(C(C4CO)O)O)O)C(C(C3CO)O)O)C(C2CO)O)O)C(C1NC(C)=O)O)CO
INCHI: InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H
INCHIKEY: InChIKey=RTIMYFZVHHPZAG-JXHJNBNASA-N
COLLISIONENERGY: 25.0
FORMULA: C26H45NO21
RETENTIONTIME: 43.156
IONMODE: Positive
Links: MassBank FU000018; CHEMSPIDER 24606099; KEGG G00425; OligosaccharideDataBase man 543925; OligosaccharideDataBase2D map5 ODS=1.14 Amide=3.80;
Comment: PrecursorMz=857.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 13
325	60
370.2	31
370.8	999
371.5	68
372.3	53
532.2	121
533	254
534.2	44
694.2	24
695.1	54
856.3	38
857.1	70
858.1	30

NAME: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C4O)C(OC(C4OC(O5)C(O)C(C(O)C(CO)5)O)OC(C1O)C(C(CO)OC1OCC(O2)C(O)C(C(O)C(OC(C3O)C(OC(C3NC(C)=O)O)CO)2)O)O)CO
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=PCXILZGGAZMMMY-UPCDGGJSSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 14.547
IONMODE: Positive
Links: MassBank FU000019; CHEMSPIDER 24606100; KEGG G06977; OligosaccharideDataBase man 540900; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 20
370.3	55
371.1	622
371.8	77
486.7	50
532.3	582
533.1	999
533.9	231
534.5	56
694.6	194
695.5	184
696.4	98
856.6	108
857.4	183
858.8	44
922.5	71
1017.7	73
1018.5	324
1019.4	620
1020.2	159
1020.9	74

NAME: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C4O)C(OC(C4OC(O5)C(O)C(C(O)C(CO)5)O)OC(C1O)C(C(CO)OC1OCC(O2)C(O)C(C(O)C(OC(C3O)C(OC(C3NC(C)=O)O)CO)2)O)O)CO
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=PCXILZGGAZMMMY-UPCDGGJSSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 14.817
IONMODE: Positive
Links: MassBank FU000020; CHEMSPIDER 24606100; KEGG G06977; OligosaccharideDataBase man 540900; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 16
325	71
370.5	376
371.2	780
372.1	118
486.5	39
487.3	48
532.1	282
533	999
533.7	292
534.4	67
694.1	72
694.9	101
695.8	104
856	35
856.9	31
1019.4	87

NAME: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C4O)C(OC(C4OC(O5)C(O)C(C(O)C(CO)5)O)OC(C1O)C(C(CO)OC1OCC(O2)C(O)C(C(O)C(OC(C3O)C(OC(C3NC(C)=O)O)CO)2)O)O)CO
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=PCXILZGGAZMMMY-UPCDGGJSSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 14.808
IONMODE: Positive
Links: MassBank FU000021; CHEMSPIDER 24606100; KEGG G06977; OligosaccharideDataBase man 540900; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 15
324.5	70
325.5	69
326.3	31
329.6	30
354.6	34
367.7	57
370.4	298
371.1	999
372	340
486.4	32
487.3	49
532.3	208
533.2	428
534	179
696.1	31

NAME: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C4O)C(OC(C4OC(O5)C(O)C(C(O)C(CO)5)O)OC(C1O)C(C(CO)OC1OCC(O2)C(O)C(C(O)C(OC(C3O)C(OC(C3NC(C)=O)O)CO)2)O)O)CO
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=PCXILZGGAZMMMY-UPCDGGJSSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 21.858
IONMODE: Positive
Links: MassBank FU000022; CHEMSPIDER 24606100; KEGG G06977; OligosaccharideDataBase man 540900; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 19
370.4	73
371.1	284
371.9	61
532.2	187
532.9	999
533.8	417
534.4	107
693.9	69
694.8	214
695.7	146
696.5	39
855.1	40
856.2	44
856.9	85
857.8	47
1017.9	104
1018.6	204
1019.4	516
1020.5	186

NAME: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C4O)C(OC(C4OC(O5)C(O)C(C(O)C(CO)5)O)OC(C1O)C(C(CO)OC1OCC(O2)C(O)C(C(O)C(OC(C3O)C(OC(C3NC(C)=O)O)CO)2)O)O)CO
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=PCXILZGGAZMMMY-UPCDGGJSSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 21.993
IONMODE: Positive
Links: MassBank FU000023; CHEMSPIDER 24606100; KEGG G06977; OligosaccharideDataBase man 540900; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 15
367.4	37
370.2	131
371	841
371.7	126
372.3	103
532.2	427
533	999
533.9	358
694	53
694.8	221
695.7	97
856.5	32
857.3	82
1018.3	60
1019.2	129

NAME: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C4O)C(OC(C4OC(O5)C(O)C(C(O)C(CO)5)O)OC(C1O)C(C(CO)OC1OCC(O2)C(O)C(C(O)C(OC(C3O)C(OC(C3NC(C)=O)O)CO)2)O)O)CO
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=PCXILZGGAZMMMY-UPCDGGJSSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 22.077
IONMODE: Positive
Links: MassBank FU000024; CHEMSPIDER 24606100; KEGG G06977; OligosaccharideDataBase man 540900; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 12
324.8	69
353.9	35
370.5	319
371.2	999
372.1	452
406.2	34
487.1	73
531.9	31
532.6	214
533.5	429
534.3	93
696.1	43

NAME: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O4)(OC(C5O)C(OC(C5NC(C)=O)O)CO)C(C(C(C(CO)4)O)OC(C(OC(O3)C(C(C(O)C3CO)O)OC(O2)C(O)C(C(O)C(CO)2)O)1)OC(CO)C(O)C(O)1)O
INCHI: InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=VPXQDSQTNRAFDT-QXSVNXTDSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 14.648
IONMODE: Positive
Links: MassBank FU000025; CHEMSPIDER 24606101; KEGG G00454; OligosaccharideDataBase man 543318; OligosaccharideDataBase2D map5 ODS=1.09 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 17
325	32
370.3	140
370.9	999
371.5	61
372.2	166
532.3	260
533.1	597
534.1	155
694.2	70
695.2	138
696.1	50
856.7	38
857.6	63
1017.7	73
1018.4	198
1019.3	472
1020.3	199

NAME: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O4)(OC(C5O)C(OC(C5NC(C)=O)O)CO)C(C(C(C(CO)4)O)OC(C(OC(O3)C(C(C(O)C3CO)O)OC(O2)C(O)C(C(O)C(CO)2)O)1)OC(CO)C(O)C(O)1)O
INCHI: InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=VPXQDSQTNRAFDT-QXSVNXTDSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 14.716
IONMODE: Positive
Links: MassBank FU000026; CHEMSPIDER 24606101; KEGG G00454; OligosaccharideDataBase man 543318; OligosaccharideDataBase2D map5 ODS=1.09 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 10
324.8	56
370.4	206
371	999
372	204
532.3	126
533.1	331
534	90
694.3	32
695.3	49
1019.3	37

NAME: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O4)(OC(C5O)C(OC(C5NC(C)=O)O)CO)C(C(C(C(CO)4)O)OC(C(OC(O3)C(C(C(O)C3CO)O)OC(O2)C(O)C(C(O)C(CO)2)O)1)OC(CO)C(O)C(O)1)O
INCHI: InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=VPXQDSQTNRAFDT-QXSVNXTDSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 14.707
IONMODE: Positive
Links: MassBank FU000027; CHEMSPIDER 24606101; KEGG G00454; OligosaccharideDataBase man 543318; OligosaccharideDataBase2D map5 ODS=1.09 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 11
324.5	28
325.2	86
326.1	42
370.5	317
371.2	999
372.2	348
487.1	33
532.4	85
533.2	200
534.1	101
695.3	22

NAME: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O4)(OC(C5O)C(OC(C5NC(C)=O)O)CO)C(C(C(C(CO)4)O)OC(C(OC(O3)C(C(C(O)C3CO)O)OC(O2)C(O)C(C(O)C(CO)2)O)1)OC(CO)C(O)C(O)1)O
INCHI: InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=VPXQDSQTNRAFDT-QXSVNXTDSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 40.915
IONMODE: Positive
Links: MassBank FU000028; CHEMSPIDER 24606101; KEGG G00454; OligosaccharideDataBase man 543318; OligosaccharideDataBase2D map5 ODS=1.09 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 16
370.3	132
371	999
371.5	40
372.1	127
532.2	229
533	488
534	159
694.3	71
695.1	156
696	46
856.4	32
857.2	58
1017.7	91
1018.5	255
1019.4	467
1020.3	202

NAME: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O4)(OC(C5O)C(OC(C5NC(C)=O)O)CO)C(C(C(C(CO)4)O)OC(C(OC(O3)C(C(C(O)C3CO)O)OC(O2)C(O)C(C(O)C(CO)2)O)1)OC(CO)C(O)C(O)1)O
INCHI: InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=VPXQDSQTNRAFDT-QXSVNXTDSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 40.949
IONMODE: Positive
Links: MassBank FU000029; CHEMSPIDER 24606101; KEGG G00454; OligosaccharideDataBase man 543318; OligosaccharideDataBase2D map5 ODS=1.09 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 15
324.9	77
370.4	336
371.1	999
372.2	142
487.1	23
532.3	165
533	444
534	107
694.2	24
695.1	61
696	28
857.2	21
1018.2	24
1019.1	57
1020.1	29

NAME: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O4)(OC(C5O)C(OC(C5NC(C)=O)O)CO)C(C(C(C(CO)4)O)OC(C(OC(O3)C(C(C(O)C3CO)O)OC(O2)C(O)C(C(O)C(CO)2)O)1)OC(CO)C(O)C(O)1)O
INCHI: InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=VPXQDSQTNRAFDT-QXSVNXTDSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 40.907
IONMODE: Positive
Links: MassBank FU000030; CHEMSPIDER 24606101; KEGG G00454; OligosaccharideDataBase man 543318; OligosaccharideDataBase2D map5 ODS=1.09 Amide=4.62;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 10
325	115
326	39
370.5	479
371.2	999
372.1	364
487.1	32
532.3	94
533.3	202
534.2	84
695	22

NAME: Man4GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(OC(C5O)C(OC(C5NC(C)=O)O)CO)4)C(C(O)C(C(O)4)OC(O3)C(C(C(C3CO)O)O)O)COC(C(O)1)OC(CO)C(C1OC(O2)C(C(C(C(CO)2)O)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=MYTOWJLGBGQJFW-DJSWZIGGSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 15.28
IONMODE: Positive
Links: MassBank FU000031; CHEMSPIDER 24606102; KEGG G00629; OligosaccharideDataBase man 541089; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 21
324.6	53
370.2	74
370.8	726
371.5	300
372.3	55
486.4	33
532.3	236
533.1	456
534	145
648.9	40
694.2	531
695.1	999
696.1	236
856.2	222
857.1	487
858	228
858.7	42
1017.8	251
1018.6	484
1019.4	878
1020.5	385

NAME: Man4GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(OC(C5O)C(OC(C5NC(C)=O)O)CO)4)C(C(O)C(C(O)4)OC(O3)C(C(C(C3CO)O)O)O)COC(C(O)1)OC(CO)C(C1OC(O2)C(C(C(C(CO)2)O)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=MYTOWJLGBGQJFW-DJSWZIGGSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 15.348
IONMODE: Positive
Links: MassBank FU000032; CHEMSPIDER 24606102; KEGG G00629; OligosaccharideDataBase man 541089; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 15
324.9	97
370.4	330
371.1	999
372.1	175
532.4	260
533.2	457
534.1	116
694.3	186
695.2	377
696.1	102
856.5	96
857.4	126
858.1	45
1019.1	77
1020	46

NAME: Man4GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(OC(C5O)C(OC(C5NC(C)=O)O)CO)4)C(C(O)C(C(O)4)OC(O3)C(C(C(C3CO)O)O)O)COC(C(O)1)OC(CO)C(C1OC(O2)C(C(C(C(CO)2)O)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=MYTOWJLGBGQJFW-DJSWZIGGSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 15.314
IONMODE: Positive
Links: MassBank FU000033; CHEMSPIDER 24606102; KEGG G00629; OligosaccharideDataBase man 541089; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 15
324.8	125
325.6	32
326.3	25
370.4	307
371.1	999
372.1	289
487	35
488	35
532.6	192
533.5	243
534.2	84
694.3	48
695.3	74
696.2	52
858	23

NAME: Man4GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(OC(C5O)C(OC(C5NC(C)=O)O)CO)4)C(C(O)C(C(O)4)OC(O3)C(C(C(C3CO)O)O)O)COC(C(O)1)OC(CO)C(C1OC(O2)C(C(C(C(CO)2)O)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=MYTOWJLGBGQJFW-DJSWZIGGSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 21.833
IONMODE: Positive
Links: MassBank FU000034; CHEMSPIDER 24606102; KEGG G00629; OligosaccharideDataBase man 541089; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 24
324.7	44
370.2	64
370.8	609
371.5	235
372.3	52
532.1	75
532.8	479
533.7	143
534.4	54
648.7	39
694.2	392
695	999
695.9	396
696.5	36
855.5	68
856.2	320
856.8	66
857.3	589
858.3	164
1017.4	30
1018	501
1019	785
1019.8	587
1020.6	265

NAME: Man4GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(OC(C5O)C(OC(C5NC(C)=O)O)CO)4)C(C(O)C(C(O)4)OC(O3)C(C(C(C3CO)O)O)O)COC(C(O)1)OC(CO)C(C1OC(O2)C(C(C(C(CO)2)O)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=MYTOWJLGBGQJFW-DJSWZIGGSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 21.816
IONMODE: Positive
Links: MassBank FU000035; CHEMSPIDER 24606102; KEGG G00629; OligosaccharideDataBase man 541089; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 19
325.2	53
370.2	72
370.8	999
371.5	308
372.3	164
487.2	31
532	75
532.7	427
533.5	200
534.3	66
694.2	176
695.1	509
696.1	173
856	42
856.9	111
857.7	78
1018.5	52
1019.4	86
1020.5	36

NAME: Man4GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(OC(C5O)C(OC(C5NC(C)=O)O)CO)4)C(C(O)C(C(O)4)OC(O3)C(C(C(C3CO)O)O)O)COC(C(O)1)OC(CO)C(C1OC(O2)C(C(C(C(CO)2)O)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=MYTOWJLGBGQJFW-DJSWZIGGSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank FU000036; CHEMSPIDER 24606102; KEGG G00629; OligosaccharideDataBase man 541089; OligosaccharideDataBase2D map2 ODS=0.55 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 14
324.8	128
326.1	45
370.2	133
370.9	999
371.8	530
372.5	68
487.4	55
532.2	131
533.2	351
534.1	133
694.4	49
695.2	116
696.1	74
857.9	33

NAME: Man4GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(C(O)C(C1OCC(O4)C(C(C(O)C4OC(C5O)C(OC(C5NC(C)=O)O)CO)OC(C2OC(O3)C(O)C(C(O)C(CO)3)O)OC(C(O)C2O)CO)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=APFDGFTWPXUJGF-UPCDGGJSSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 15.634
IONMODE: Positive
Links: MassBank FU000037; CHEMSPIDER 24606103; KEGG G00720; OligosaccharideDataBase man 541499; OligosaccharideDataBase2D map2 ODS=0.59 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 18
370.4	321
371.1	999
372.2	112
532.4	380
533.4	273
534.2	57
693.9	66
694.9	257
695.7	80
696.4	61
855.6	53
856.2	355
857.1	685
858.1	250
1017.8	203
1018.7	364
1019.6	636
1020.4	197

NAME: Man4GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(C(O)C(C1OCC(O4)C(C(C(O)C4OC(C5O)C(OC(C5NC(C)=O)O)CO)OC(C2OC(O3)C(O)C(C(O)C(CO)3)O)OC(C(O)C2O)CO)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=APFDGFTWPXUJGF-UPCDGGJSSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 15.651
IONMODE: Positive
Links: MassBank FU000038; CHEMSPIDER 24606103; KEGG G00720; OligosaccharideDataBase man 541499; OligosaccharideDataBase2D map2 ODS=0.59 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 16
324.8	55
370.3	150
370.9	999
371.6	191
372.4	49
532.2	141
532.9	414
533.7	153
694.2	59
695.1	142
695.9	41
856.4	143
857.1	66
857.9	117
858.6	33
1019.2	56

NAME: Man4GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(C(O)C(C1OCC(O4)C(C(C(O)C4OC(C5O)C(OC(C5NC(C)=O)O)CO)OC(C2OC(O3)C(O)C(C(O)C(CO)3)O)OC(C(O)C2O)CO)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=APFDGFTWPXUJGF-UPCDGGJSSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 15.617
IONMODE: Positive
Links: MassBank FU000039; CHEMSPIDER 24606103; KEGG G00720; OligosaccharideDataBase man 541499; OligosaccharideDataBase2D map2 ODS=0.59 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 11
325	189
325.7	34
370.5	495
371.3	999
372.2	339
487.5	41
532.4	120
533.2	288
534.2	150
695.5	72
696.3	48

NAME: Man4GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(C(O)C(C1OCC(O4)C(C(C(O)C4OC(C5O)C(OC(C5NC(C)=O)O)CO)OC(C2OC(O3)C(O)C(C(O)C(CO)3)O)OC(C(O)C2O)CO)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=APFDGFTWPXUJGF-UPCDGGJSSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 23.501
IONMODE: Positive
Links: MassBank FU000040; CHEMSPIDER 24606103; KEGG G00720; OligosaccharideDataBase man 541499; OligosaccharideDataBase2D map2 ODS=0.59 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 22
324.8	42
370.3	159
370.9	999
371.8	163
372.4	32
532.2	88
533	320
533.8	167
648.6	34
694.2	95
695.1	180
695.8	46
696.5	67
855.9	344
856.5	70
857.1	749
858.1	287
858.7	40
1017.9	173
1018.6	442
1019.6	650
1020.5	225

NAME: Man4GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(C(O)C(C1OCC(O4)C(C(C(O)C4OC(C5O)C(OC(C5NC(C)=O)O)CO)OC(C2OC(O3)C(O)C(C(O)C(CO)3)O)OC(C(O)C2O)CO)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=APFDGFTWPXUJGF-UPCDGGJSSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 23.762
IONMODE: Positive
Links: MassBank FU000041; CHEMSPIDER 24606103; KEGG G00720; OligosaccharideDataBase man 541499; OligosaccharideDataBase2D map2 ODS=0.59 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 16
324.9	62
370.3	328
371.1	999
372	220
532.2	144
533.1	407
534	87
694.3	92
695.2	92
696	45
855.8	75
856.6	118
857.4	169
858.3	58
1019.2	72
1020.3	31

NAME: Man4GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(C(O)C(C1OCC(O4)C(C(C(O)C4OC(C5O)C(OC(C5NC(C)=O)O)CO)OC(C2OC(O3)C(O)C(C(O)C(CO)3)O)OC(C(O)C2O)CO)O)O)O
INCHI: InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H
INCHIKEY: InChIKey=APFDGFTWPXUJGF-UPCDGGJSSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 23.72
IONMODE: Positive
Links: MassBank FU000042; CHEMSPIDER 24606103; KEGG G00720; OligosaccharideDataBase man 541499; OligosaccharideDataBase2D map2 ODS=0.59 Amide=4.75;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 10
325.3	72
370.5	412
371.3	999
372.2	265
487.2	44
532.4	57
533	220
534.1	102
695.4	42
857.3	46

NAME: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1O)OC(OCC(C5O)OC(C(C5O)O)OCC(C(O)2)OC(OC(C4O)C(OC(C4NC(C)=O)O)CO)C(O)C(OC(O3)C(C(C(C3CO)O)O)O)2)C(O)C(O)1
INCHI: InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=ZJOAKTKXOWGFSP-SZWKDZKVSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 16.468
IONMODE: Positive
Links: MassBank FU000043; CHEMSPIDER 24606104; KEGG G01368; OligosaccharideDataBase man 542937; OligosaccharideDataBase2D map1 ODS=0.45 Amide=4.95;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 21
370.4	277
371.1	677
372.1	181
486.3	60
532.1	157
532.9	398
533.7	245
694.2	132
694.9	816
695.7	391
696.4	108
855.6	99
856.4	642
857.4	763
858.4	141
1017.4	69
1018.1	464
1019	999
1019.5	98
1020.1	648
1020.7	157

NAME: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1O)OC(OCC(C5O)OC(C(C5O)O)OCC(C(O)2)OC(OC(C4O)C(OC(C4NC(C)=O)O)CO)C(O)C(OC(O3)C(C(C(C3CO)O)O)O)2)C(O)C(O)1
INCHI: InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=ZJOAKTKXOWGFSP-SZWKDZKVSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 16.51
IONMODE: Positive
Links: MassBank FU000044; CHEMSPIDER 24606104; KEGG G01368; OligosaccharideDataBase man 542937; OligosaccharideDataBase2D map1 ODS=0.45 Amide=4.95;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 15
325.3	53
370.3	415
371.1	999
371.8	232
532.2	168
532.9	370
533.8	131
694.4	195
695.3	285
696.2	101
856.3	78
857.4	154
858.3	67
1018.9	66
1019.8	63

NAME: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1O)OC(OCC(C5O)OC(C(C5O)O)OCC(C(O)2)OC(OC(C4O)C(OC(C4NC(C)=O)O)CO)C(O)C(OC(O3)C(C(C(C3CO)O)O)O)2)C(O)C(O)1
INCHI: InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=ZJOAKTKXOWGFSP-SZWKDZKVSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 16.552
IONMODE: Positive
Links: MassBank FU000045; CHEMSPIDER 24606104; KEGG G01368; OligosaccharideDataBase man 542937; OligosaccharideDataBase2D map1 ODS=0.45 Amide=4.95;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 10
325.3	102
370.4	325
371.2	999
372.1	356
486.6	61
532.2	124
533.1	277
534	85
694.8	131
695.9	98

NAME: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1O)OC(OCC(C5O)OC(C(C5O)O)OCC(C(O)2)OC(OC(C4O)C(OC(C4NC(C)=O)O)CO)C(O)C(OC(O3)C(C(C(C3CO)O)O)O)2)C(O)C(O)1
INCHI: InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=ZJOAKTKXOWGFSP-SZWKDZKVSA-N
COLLISIONENERGY: 25.0
FORMULA: C32H55NO26
RETENTIONTIME: 18.041
IONMODE: Positive
Links: MassBank FU000046; CHEMSPIDER 24606104; KEGG G01368; OligosaccharideDataBase man 542937; OligosaccharideDataBase2D map1 ODS=0.45 Amide=4.95;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 21
370.7	327
371.4	390
531.9	88
532.6	371
533.4	72
579.4	88
693.8	100
695	999
695.9	642
745.4	54
856	116
856.8	393
857.7	466
858.5	89
894.8	126
987.8	55
1018	409
1018.9	868
1019.8	445
1020.6	229
1043.7	90

NAME: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1O)OC(OCC(C5O)OC(C(C5O)O)OCC(C(O)2)OC(OC(C4O)C(OC(C4NC(C)=O)O)CO)C(O)C(OC(O3)C(C(C(C3CO)O)O)O)2)C(O)C(O)1
INCHI: InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=ZJOAKTKXOWGFSP-SZWKDZKVSA-N
COLLISIONENERGY: 30.0
FORMULA: C32H55NO26
RETENTIONTIME: 17.949
IONMODE: Positive
Links: MassBank FU000047; CHEMSPIDER 24606104; KEGG G01368; OligosaccharideDataBase man 542937; OligosaccharideDataBase2D map1 ODS=0.45 Amide=4.95;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 19
324.6	96
325.4	50
370.5	242
371.3	999
372.1	250
486.6	91
532.3	436
533.3	384
534.2	166
693.8	119
694.5	196
695.3	450
695.9	198
855.7	50
856.5	91
857.9	141
1017.9	60
1019.1	136
1019.8	77

NAME: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1019.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1O)OC(OCC(C5O)OC(C(C5O)O)OCC(C(O)2)OC(OC(C4O)C(OC(C4NC(C)=O)O)CO)C(O)C(OC(O3)C(C(C(C3CO)O)O)O)2)C(O)C(O)1
INCHI: InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H
INCHIKEY: InChIKey=ZJOAKTKXOWGFSP-SZWKDZKVSA-N
COLLISIONENERGY: 35.0
FORMULA: C32H55NO26
RETENTIONTIME: 18.033
IONMODE: Positive
Links: MassBank FU000048; CHEMSPIDER 24606104; KEGG G01368; OligosaccharideDataBase man 542937; OligosaccharideDataBase2D map1 ODS=0.45 Amide=4.95;
Comment: PrecursorMz=1019.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 15
324.6	120
325.3	53
369.7	105
370.5	377
371.2	999
372.2	459
372.8	62
532.6	225
533.3	389
534.2	104
693.8	93
694.7	147
696	145
857	63
1018.7	51

NAME: Man5GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(CO)(C(O)4)OC(C(C4OC(O5)C(OC(C(O)6)OC(CO)C(O)C(O)6)C(O)C(C5CO)O)O)OCC(C(O)1)OC(OC(C(CO)3)C(O)C(NC(C)=O)C(O)O3)C(O)C1OC(O2)C(O)C(C(O)C(CO)2)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(68-35-25(55)22(52)16(46)9(2-40)63-35)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=GQZDMSIXKBSDIE-VYWZMOGCSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 19.634
IONMODE: Positive
Links: MassBank FU000049; CHEMSPIDER 24606105; KEGG G03050; OligosaccharideDataBase man 537479; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.53;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 23
325.3	67
370.3	146
370.9	999
371.6	270
372.4	54
487	55
532.6	501
533.4	347
534.3	50
694.2	389
695.1	837
695.9	284
696.6	66
856.5	293
857.4	223
858.4	128
1018.5	227
1019.4	201
1020.3	51
1180	200
1180.9	516
1181.8	317
1182.6	101

NAME: Man5GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(CO)(C(O)4)OC(C(C4OC(O5)C(OC(C(O)6)OC(CO)C(O)C(O)6)C(O)C(C5CO)O)O)OCC(C(O)1)OC(OC(C(CO)3)C(O)C(NC(C)=O)C(O)O3)C(O)C1OC(O2)C(O)C(C(O)C(CO)2)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(68-35-25(55)22(52)16(46)9(2-40)63-35)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=GQZDMSIXKBSDIE-VYWZMOGCSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 19.718
IONMODE: Positive
Links: MassBank FU000050; CHEMSPIDER 24606105; KEGG G03050; OligosaccharideDataBase man 537479; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.53;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 10
324.9	116
325.9	54
370.5	411
371.2	999
372.2	365
532.4	123
533.2	336
534	140
694.5	54
695.4	144

NAME: Man5GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(CO)(C(O)4)OC(C(C4OC(O5)C(OC(C(O)6)OC(CO)C(O)C(O)6)C(O)C(C5CO)O)O)OCC(C(O)1)OC(OC(C(CO)3)C(O)C(NC(C)=O)C(O)O3)C(O)C1OC(O2)C(O)C(C(O)C(CO)2)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(68-35-25(55)22(52)16(46)9(2-40)63-35)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=GQZDMSIXKBSDIE-VYWZMOGCSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 19.676
IONMODE: Positive
Links: MassBank FU000051; CHEMSPIDER 24606105; KEGG G03050; OligosaccharideDataBase man 537479; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.53;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 8
324.7	202
325.5	114
326.3	61
354.2	55
370.5	410
371.2	999
372.2	404
533.4	64

NAME: Man5GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(COC(C6O)OC(C(C(O)6)O)CO)5)(C(C(O)C(O5)OC(C(CO)4)C(C(C(O)O4)NC(C)=O)O)OC(C1OC(C2OC(O3)C(O)C(C(O)C3CO)O)OC(C(C(O)2)O)CO)OC(C(O)C(O)1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.594
IONMODE: Positive
Links: MassBank FU000055; CHEMSPIDER 24606106; KEGG G00525; OligosaccharideDataBase man 538104; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 19
370.3	87
370.8	999
371.6	228
372.4	84
532.1	120
532.9	442
533.7	125
694.6	157
695.6	148
856.2	228
857.2	372
858	140
1017.9	93
1018.9	147
1019.8	112
1179.6	68
1180.4	204
1181.3	277
1182.1	132

NAME: Man5GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(COC(C6O)OC(C(C(O)6)O)CO)5)(C(C(O)C(O5)OC(C(CO)4)C(C(C(O)O4)NC(C)=O)O)OC(C1OC(C2OC(O3)C(O)C(C(O)C3CO)O)OC(C(C(O)2)O)CO)OC(C(O)C(O)1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.35
IONMODE: Positive
Links: MassBank FU000056; CHEMSPIDER 24606106; KEGG G00525; OligosaccharideDataBase man 538104; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 9
325.3	106
370.3	220
371	999
372	580
532.3	105
533.2	222
534	121
695.1	64
857.5	51

NAME: Man5GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(COC(C6O)OC(C(C(O)6)O)CO)5)(C(C(O)C(O5)OC(C(CO)4)C(C(C(O)O4)NC(C)=O)O)OC(C1OC(C2OC(O3)C(O)C(C(O)C3CO)O)OC(C(C(O)2)O)CO)OC(C(O)C(O)1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.485
IONMODE: Positive
Links: MassBank FU000057; CHEMSPIDER 24606106; KEGG G00525; OligosaccharideDataBase man 538104; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 8
325	232
325.8	125
354.1	79
370.5	539
371.4	999
372.3	271
533.2	94
534.1	58

NAME: Man5GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(COC(C6O)OC(C(C(O)6)O)CO)5)(C(C(O)C(O5)OC(C(CO)4)C(C(C(O)O4)NC(C)=O)O)OC(C1OC(C2OC(O3)C(O)C(C(O)C3CO)O)OC(C(C(O)2)O)CO)OC(C(O)C(O)1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.624
IONMODE: Positive
Links: MassBank FU000058; CHEMSPIDER 24606106; KEGG G00525; OligosaccharideDataBase man 538104; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 19
370.7	999
371.5	619
487.1	86
532.7	335
533.9	96
694.2	117
695.3	742
810.2	69
855.9	116
856.8	215
857.5	340
858.3	177
1018.1	67
1019	272
1019.9	94
1179.8	82
1180.7	132
1181.6	314
1182.4	119

NAME: Man5GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(COC(C6O)OC(C(C(O)6)O)CO)5)(C(C(O)C(O5)OC(C(CO)4)C(C(C(O)O4)NC(C)=O)O)OC(C1OC(C2OC(O3)C(O)C(C(O)C3CO)O)OC(C(C(O)2)O)CO)OC(C(O)C(O)1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.708
IONMODE: Positive
Links: MassBank FU000059; CHEMSPIDER 24606106; KEGG G00525; OligosaccharideDataBase man 538104; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 9
325	145
326.2	60
370.4	225
371.2	999
372	245
532.6	143
533.2	88
533.8	207
694.8	72

NAME: Man5GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(COC(C6O)OC(C(C(O)6)O)CO)5)(C(C(O)C(O5)OC(C(CO)4)C(C(C(O)O4)NC(C)=O)O)OC(C1OC(C2OC(O3)C(O)C(C(O)C3CO)O)OC(C(C(O)2)O)CO)OC(C(O)C(O)1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=NXBYDDNSZRJOFU-LHSMGOMTSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.641
IONMODE: Positive
Links: MassBank FU000060; CHEMSPIDER 24606106; KEGG G00525; OligosaccharideDataBase man 538104; OligosaccharideDataBase2D map2 ODS=0.56 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 6
325	163
326	83
353.8	67
370.3	184
371	999
371.9	281

NAME: Man5GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C2OC(C4O)C(C(OC4COC(O5)C(O)C(OC(O6)C(O)C(O)C(C6CO)O)C(O)C(CO)5)OC(C(CO)3)C(C(C(O)O3)NC(C)=O)O)O)(C(C(C(O2)CO)O)O)OC(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)68-35-25(55)22(52)16(46)9(2-40)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=LNNJBNAGXRYVCJ-VYWZMOGCSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.695
IONMODE: Positive
Links: MassBank FU000061; CHEMSPIDER 24606107; KEGG G00997; OligosaccharideDataBase man 537800; OligosaccharideDataBase2D map2 ODS=0.51 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 20
370.3	189
370.9	999
371.7	368
372.4	89
532.3	277
533.1	703
533.9	117
648.3	51
694.3	182
695.3	314
696.3	54
856.3	79
857.1	161
1018.1	107
1019	299
1019.9	144
1179.7	144
1180.7	215
1181.5	294
1182.4	121

NAME: Man5GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C2OC(C4O)C(C(OC4COC(O5)C(O)C(OC(O6)C(O)C(O)C(C6CO)O)C(O)C(CO)5)OC(C(CO)3)C(C(C(O)O3)NC(C)=O)O)O)(C(C(C(O2)CO)O)O)OC(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)68-35-25(55)22(52)16(46)9(2-40)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=LNNJBNAGXRYVCJ-VYWZMOGCSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.704
IONMODE: Positive
Links: MassBank FU000062; CHEMSPIDER 24606107; KEGG G00997; OligosaccharideDataBase man 537800; OligosaccharideDataBase2D map2 ODS=0.51 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 9
325	92
370.5	425
371.2	999
372.1	372
487.3	51
532.5	168
533.4	305
534.2	67
695.1	59

NAME: Man5GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C2OC(C4O)C(C(OC4COC(O5)C(O)C(OC(O6)C(O)C(O)C(C6CO)O)C(O)C(CO)5)OC(C(CO)3)C(C(C(O)O3)NC(C)=O)O)O)(C(C(C(O2)CO)O)O)OC(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)68-35-25(55)22(52)16(46)9(2-40)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=LNNJBNAGXRYVCJ-VYWZMOGCSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 20.712
IONMODE: Positive
Links: MassBank FU000063; CHEMSPIDER 24606107; KEGG G00997; OligosaccharideDataBase man 537800; OligosaccharideDataBase2D map2 ODS=0.51 Amide=5.70;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 9
324.4	59
325.1	192
326.1	155
353.9	64
370.4	344
371.1	999
372.1	443
533.1	71
534	65

NAME: Man5GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1OCC(O2)C(O)C(OC(O6)C(O)C(C(C6CO)O)O)C(O)C2OCC(O3)C(C(OC(O5)C(O)C(C(O)C(CO)5)O)C(C3OC(C(O)4)C(CO)OC(O)C4NC(C)=O)O)O)C(C(O)C(O1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 22.843
IONMODE: Positive
Links: MassBank FU000067; CHEMSPIDER 24606108; KEGG G00300; OligosaccharideDataBase man 538248; OligosaccharideDataBase2D map3 ODS=0.37 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 19
325.2	418
370.4	334
371.1	957
371.8	245
399.5	169
533.3	293
582.2	300
694.2	583
695.5	381
767	213
855.8	157
856.5	438
857.7	214
1019.1	327
1020.1	157
1179.6	397
1180.9	330
1181.7	999
1182.7	319

NAME: Man5GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1OCC(O2)C(O)C(OC(O6)C(O)C(C(C6CO)O)O)C(O)C2OCC(O3)C(C(OC(O5)C(O)C(C(O)C(CO)5)O)C(C3OC(C(O)4)C(CO)OC(O)C4NC(C)=O)O)O)C(C(O)C(O1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 22.843
IONMODE: Positive
Links: MassBank FU000068; CHEMSPIDER 24606108; KEGG G00300; OligosaccharideDataBase man 538248; OligosaccharideDataBase2D map3 ODS=0.37 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 11
370.1	144
370.8	999
371.6	404
372.2	82
405	90
532.3	121
533.2	213
694.1	206
857.2	83
1019.6	81
1112.6	110

NAME: Man5GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1OCC(O2)C(O)C(OC(O6)C(O)C(C(C6CO)O)O)C(O)C2OCC(O3)C(C(OC(O5)C(O)C(C(O)C(CO)5)O)C(C3OC(C(O)4)C(CO)OC(O)C4NC(C)=O)O)O)C(C(O)C(O1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 23.113
IONMODE: Positive
Links: MassBank FU000069; CHEMSPIDER 24606108; KEGG G00300; OligosaccharideDataBase man 538248; OligosaccharideDataBase2D map3 ODS=0.37 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 10
324.5	257
325.4	154
370.5	999
371.3	837
372.4	262
487.3	100
532.3	129
533.6	103
543.5	146
987.5	239

NAME: Man5GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1OCC(O2)C(O)C(OC(O6)C(O)C(C(C6CO)O)O)C(O)C2OCC(O3)C(C(OC(O5)C(O)C(C(O)C(CO)5)O)C(C3OC(C(O)4)C(CO)OC(O)C4NC(C)=O)O)O)C(C(O)C(O1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 13.168
IONMODE: Positive
Links: MassBank FU000070; CHEMSPIDER 24606108; KEGG G00300; OligosaccharideDataBase man 538248; OligosaccharideDataBase2D map3 ODS=0.37 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 12
370.4	290
371.1	999
532.3	271
694.7	903
695.3	313
856.1	317
1018.4	254
1019.3	444
1020.2	155
1180	721
1180.9	938
1181.8	516

NAME: Man5GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1OCC(O2)C(O)C(OC(O6)C(O)C(C(C6CO)O)O)C(O)C2OCC(O3)C(C(OC(O5)C(O)C(C(O)C(CO)5)O)C(C3OC(C(O)4)C(CO)OC(O)C4NC(C)=O)O)O)C(C(O)C(O1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 13.176
IONMODE: Positive
Links: MassBank FU000071; CHEMSPIDER 24606108; KEGG G00300; OligosaccharideDataBase man 538248; OligosaccharideDataBase2D map3 ODS=0.37 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 10
324.8	360
370.5	588
371.3	999
372	122
532.5	181
533.5	173
694	141
695.3	174
856.6	173
1004.1	128

NAME: Man5GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1OCC(O2)C(O)C(OC(O6)C(O)C(C(C6CO)O)O)C(O)C2OCC(O3)C(C(OC(O5)C(O)C(C(O)C(CO)5)O)C(C3OC(C(O)4)C(CO)OC(O)C4NC(C)=O)O)O)C(C(O)C(O1)CO)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=YVZKSYNNHASHOV-IHJPYWPOSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 13.134
IONMODE: Positive
Links: MassBank FU000072; CHEMSPIDER 24606108; KEGG G00300; OligosaccharideDataBase man 538248; OligosaccharideDataBase2D map3 ODS=0.37 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 7
324.6	288
325.4	134
370.1	197
370.8	999
371.5	413
372.2	123
487.1	176

NAME: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C6O)C(C(OC6CO)OC(C1OCC(C(O)5)OC(C(O)C5O)OCC(O3)C(O)C(C(O)C(OC(C(CO)4)C(O)C(NC(C)=O)C(O)O4)3)OC(O2)C(O)C(C(O)C(CO)2)O)C(C(O)C(O1)CO)O)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=OZVKYBCQBZVIMQ-UFMFXXDWSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 21.706
IONMODE: Positive
Links: MassBank FU000073; CHEMSPIDER 24606109; OligosaccharideDataBase man 539324; OligosaccharideDataBase2D map3 ODS=0.39 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 14
370.3	135
370.9	999
532.2	120
533	340
694.2	462
695.1	796
856.4	254
857.3	320
1017.8	111
1018.6	340
1019.6	191
1179.8	171
1180.8	384
1181.8	248

NAME: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C6O)C(C(OC6CO)OC(C1OCC(C(O)5)OC(C(O)C5O)OCC(O3)C(O)C(C(O)C(OC(C(CO)4)C(O)C(NC(C)=O)C(O)O4)3)OC(O2)C(O)C(C(O)C(CO)2)O)C(C(O)C(O1)CO)O)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=OZVKYBCQBZVIMQ-UFMFXXDWSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 21.79
IONMODE: Positive
Links: MassBank FU000074; CHEMSPIDER 24606109; OligosaccharideDataBase man 539324; OligosaccharideDataBase2D map3 ODS=0.39 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 7
370.3	134
370.9	999
371.7	263
372.5	57
532.2	111
533.1	298
695	88

NAME: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C6O)C(C(OC6CO)OC(C1OCC(C(O)5)OC(C(O)C5O)OCC(O3)C(O)C(C(O)C(OC(C(CO)4)C(O)C(NC(C)=O)C(O)O4)3)OC(O2)C(O)C(C(O)C(CO)2)O)C(C(O)C(O1)CO)O)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=OZVKYBCQBZVIMQ-UFMFXXDWSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 21.723
IONMODE: Positive
Links: MassBank FU000075; CHEMSPIDER 24606109; OligosaccharideDataBase man 539324; OligosaccharideDataBase2D map3 ODS=0.39 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 4
354	91
370.6	999
371.4	640
532.9	156

NAME: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C6O)C(C(OC6CO)OC(C1OCC(C(O)5)OC(C(O)C5O)OCC(O3)C(O)C(C(O)C(OC(C(CO)4)C(O)C(NC(C)=O)C(O)O4)3)OC(O2)C(O)C(C(O)C(CO)2)O)C(C(O)C(O1)CO)O)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=OZVKYBCQBZVIMQ-UFMFXXDWSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 15.013
IONMODE: Positive
Links: MassBank FU000076; CHEMSPIDER 24606109; OligosaccharideDataBase man 539324; OligosaccharideDataBase2D map3 ODS=0.39 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 15
370.6	999
371.4	472
532.5	359
533.5	217
694.1	335
694.9	641
695.7	257
856.5	258
857.4	315
1018.2	348
1018.9	121
1019.6	464
1180.2	448
1181.4	211
1182.2	242

NAME: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C6O)C(C(OC6CO)OC(C1OCC(C(O)5)OC(C(O)C5O)OCC(O3)C(O)C(C(O)C(OC(C(CO)4)C(O)C(NC(C)=O)C(O)O4)3)OC(O2)C(O)C(C(O)C(CO)2)O)C(C(O)C(O1)CO)O)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=OZVKYBCQBZVIMQ-UFMFXXDWSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 14.92
IONMODE: Positive
Links: MassBank FU000077; CHEMSPIDER 24606109; OligosaccharideDataBase man 539324; OligosaccharideDataBase2D map3 ODS=0.39 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 7
325.1	136
370.3	289
371.1	999
372	288
532.3	110
533.2	377
695.3	112

NAME: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C6O)C(C(OC6CO)OC(C1OCC(C(O)5)OC(C(O)C5O)OCC(O3)C(O)C(C(O)C(OC(C(CO)4)C(O)C(NC(C)=O)C(O)O4)3)OC(O2)C(O)C(C(O)C(CO)2)O)C(C(O)C(O1)CO)O)O
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H
INCHIKEY: InChIKey=OZVKYBCQBZVIMQ-UFMFXXDWSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 14.878
IONMODE: Positive
Links: MassBank FU000078; CHEMSPIDER 24606109; OligosaccharideDataBase man 539324; OligosaccharideDataBase2D map3 ODS=0.39 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 4
325	177
370.8	999
371.7	196
532.3	124

NAME: Man5GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6NC(C)=O)OC(C(C6O)OC(C1O)OC(COC(C4O)OC(COC(O5)C(C(O)C(C(CO)5)O)O)C(C(O)4)O)C(C1OC(O3)C(C(C(C3CO)O)O)OC(O2)C(O)C(O)C(O)C(CO)2)O)CO
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=XNBLTQLHTRUTIP-CNAMEZOPSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 21.529
IONMODE: Positive
Links: MassBank FU000079; CHEMSPIDER 24606110; OligosaccharideDataBase man 539967; OligosaccharideDataBase2D map1 ODS=0.43 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 13
370.3	243
371	999
371.7	213
532.4	274
533.2	357
695.1	255
856.4	341
857.4	403
1017.9	151
1018.9	262
1180.1	330
1181.2	491
1182	280

NAME: Man5GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6NC(C)=O)OC(C(C6O)OC(C1O)OC(COC(C4O)OC(COC(O5)C(C(O)C(C(CO)5)O)O)C(C(O)4)O)C(C1OC(O3)C(C(C(C3CO)O)O)OC(O2)C(O)C(O)C(O)C(CO)2)O)CO
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=XNBLTQLHTRUTIP-CNAMEZOPSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 21.614
IONMODE: Positive
Links: MassBank FU000080; CHEMSPIDER 24606110; OligosaccharideDataBase man 539967; OligosaccharideDataBase2D map1 ODS=0.43 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 7
325.4	97
370.5	376
371.3	999
372.2	394
532.2	88
533.1	222
534	95

NAME: Man5GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6NC(C)=O)OC(C(C6O)OC(C1O)OC(COC(C4O)OC(COC(O5)C(C(O)C(C(CO)5)O)O)C(C(O)4)O)C(C1OC(O3)C(C(C(C3CO)O)O)OC(O2)C(O)C(O)C(O)C(CO)2)O)CO
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=XNBLTQLHTRUTIP-CNAMEZOPSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 21.698
IONMODE: Positive
Links: MassBank FU000081; CHEMSPIDER 24606110; OligosaccharideDataBase man 539967; OligosaccharideDataBase2D map1 ODS=0.43 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 6
324.6	77
325.3	190
370.3	113
371	999
371.9	495
533.4	73

NAME: Man5GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6NC(C)=O)OC(C(C6O)OC(C1O)OC(COC(C4O)OC(COC(O5)C(C(O)C(C(CO)5)O)O)C(C(O)4)O)C(C1OC(O3)C(C(C(C3CO)O)O)OC(O2)C(O)C(O)C(O)C(CO)2)O)CO
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=XNBLTQLHTRUTIP-CNAMEZOPSA-N
COLLISIONENERGY: 30.0
FORMULA: C38H65NO31
RETENTIONTIME: 17.363
IONMODE: Positive
Links: MassBank FU000082; CHEMSPIDER 24606110; OligosaccharideDataBase man 539967; OligosaccharideDataBase2D map1 ODS=0.43 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 14
370.4	279
371.1	999
372	229
533.2	431
695	118
856.4	373
857.3	407
858.4	136
1017.1	103
1019.7	162
1179.6	115
1180.6	425
1181.4	350
1182.5	334

NAME: Man5GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6NC(C)=O)OC(C(C6O)OC(C1O)OC(COC(C4O)OC(COC(O5)C(C(O)C(C(CO)5)O)O)C(C(O)4)O)C(C1OC(O3)C(C(C(C3CO)O)O)OC(O2)C(O)C(O)C(O)C(CO)2)O)CO
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=XNBLTQLHTRUTIP-CNAMEZOPSA-N
COLLISIONENERGY: 40.0
FORMULA: C38H65NO31
RETENTIONTIME: 17.448
IONMODE: Positive
Links: MassBank FU000083; CHEMSPIDER 24606110; OligosaccharideDataBase man 539967; OligosaccharideDataBase2D map1 ODS=0.43 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 5
324.8	102
370.4	394
371.2	999
372.2	452
532.9	284

NAME: Man5GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1181.02
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6NC(C)=O)OC(C(C6O)OC(C1O)OC(COC(C4O)OC(COC(O5)C(C(O)C(C(CO)5)O)O)C(C(O)4)O)C(C1OC(O3)C(C(C(C3CO)O)O)OC(O2)C(O)C(O)C(O)C(CO)2)O)CO
INCHI: InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H
INCHIKEY: InChIKey=XNBLTQLHTRUTIP-CNAMEZOPSA-N
COLLISIONENERGY: 50.0
FORMULA: C38H65NO31
RETENTIONTIME: 17.38
IONMODE: Positive
Links: MassBank FU000084; CHEMSPIDER 24606110; OligosaccharideDataBase man 539967; OligosaccharideDataBase2D map1 ODS=0.43 Amide=5.90;
Comment: PrecursorMz=1181.02, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 6
325.3	143
326.3	102
370.5	357
371.3	999
372.2	480
534.2	113

NAME: Man6GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(C5O)OC(C(C(OC(C6OC(C(O)7)OC(CO)C(C7O)O)OC(CO)C(O)C6O)5)O)OCC(O1)C(C(OC(C(OC(C(O)4)OC(C(O)C4O)CO)3)OC(C(O)C3O)CO)C(C1OC(C2O)C(OC(C2NC(C)=O)O)CO)O)O
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=MFJUBYIWHUWRJW-AXPJNKMQSA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 24.785
IONMODE: Positive
Links: MassBank FU000085; CHEMSPIDER 24606111; KEGG G05905; OligosaccharideDataBase man 535824; OligosaccharideDataBase2D map2 ODS=0.52 Amide=6.40;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 17
370.9	567
371.7	160
532.4	169
533.3	223
695.2	117
856.4	204
857.2	478
858	158
1018.3	112
1019.3	172
1020.2	117
1181.3	162
1341.4	102
1342.1	309
1343	999
1343.9	650
1344.7	313

NAME: Man6GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(C5O)OC(C(C(OC(C6OC(C(O)7)OC(CO)C(C7O)O)OC(CO)C(O)C6O)5)O)OCC(O1)C(C(OC(C(OC(C(O)4)OC(C(O)C4O)CO)3)OC(C(O)C3O)CO)C(C1OC(C2O)C(OC(C2NC(C)=O)O)CO)O)O
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=MFJUBYIWHUWRJW-AXPJNKMQSA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 25.021
IONMODE: Positive
Links: MassBank FU000086; CHEMSPIDER 24606111; KEGG G05905; OligosaccharideDataBase man 535824; OligosaccharideDataBase2D map2 ODS=0.52 Amide=6.40;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 8
370.4	351
371.2	999
372.1	360
532.3	143
533.2	353
534.1	130
695.2	142
857.5	146

NAME: Man6GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(C5O)OC(C(C(OC(C6OC(C(O)7)OC(CO)C(C7O)O)OC(CO)C(O)C6O)5)O)OCC(O1)C(C(OC(C(OC(C(O)4)OC(C(O)C4O)CO)3)OC(C(O)C3O)CO)C(C1OC(C2O)C(OC(C2NC(C)=O)O)CO)O)O
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=MFJUBYIWHUWRJW-AXPJNKMQSA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 24.827
IONMODE: Positive
Links: MassBank FU000087; CHEMSPIDER 24606111; KEGG G05905; OligosaccharideDataBase man 535824; OligosaccharideDataBase2D map2 ODS=0.52 Amide=6.40;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 5
325	158
370.5	425
371.2	999
372.3	327
533.2	201

NAME: Man6GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(C5O)OC(C(C(OC(C6OC(C(O)7)OC(CO)C(C7O)O)OC(CO)C(O)C6O)5)O)OCC(O1)C(C(OC(C(OC(C(O)4)OC(C(O)C4O)CO)3)OC(C(O)C3O)CO)C(C1OC(C2O)C(OC(C2NC(C)=O)O)CO)O)O
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=MFJUBYIWHUWRJW-AXPJNKMQSA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 20.978
IONMODE: Positive
Links: MassBank FU000088; CHEMSPIDER 24606111; KEGG G05905; OligosaccharideDataBase man 535824; OligosaccharideDataBase2D map2 ODS=0.52 Amide=6.40;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 24
370.4	259
371.1	866
372	178
532.5	313
533.7	389
694	80
810.5	83
812	83
856.1	276
857	732
857.9	364
858.6	213
1018.6	234
1019.6	512
1020.6	134
1157.7	102
1179.6	109
1180.9	163
1181.8	149
1342	513
1342.6	83
1343.1	879
1344.2	999
1345	387

NAME: Man6GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(C5O)OC(C(C(OC(C6OC(C(O)7)OC(CO)C(C7O)O)OC(CO)C(O)C6O)5)O)OCC(O1)C(C(OC(C(OC(C(O)4)OC(C(O)C4O)CO)3)OC(C(O)C3O)CO)C(C1OC(C2O)C(OC(C2NC(C)=O)O)CO)O)O
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=MFJUBYIWHUWRJW-AXPJNKMQSA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 20.986
IONMODE: Positive
Links: MassBank FU000089; CHEMSPIDER 24606111; KEGG G05905; OligosaccharideDataBase man 535824; OligosaccharideDataBase2D map2 ODS=0.52 Amide=6.40;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 7
324.5	132
370.6	387
371.2	999
372	315
533.2	353
534	151
694.8	166

NAME: Man6GlcNAc-VI; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(C5O)OC(C(C(OC(C6OC(C(O)7)OC(CO)C(C7O)O)OC(CO)C(O)C6O)5)O)OCC(O1)C(C(OC(C(OC(C(O)4)OC(C(O)C4O)CO)3)OC(C(O)C3O)CO)C(C1OC(C2O)C(OC(C2NC(C)=O)O)CO)O)O
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=MFJUBYIWHUWRJW-AXPJNKMQSA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 21.02
IONMODE: Positive
Links: MassBank FU000090; CHEMSPIDER 24606111; KEGG G05905; OligosaccharideDataBase man 535824; OligosaccharideDataBase2D map2 ODS=0.52 Amide=6.40;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 6
324.7	116
370.6	517
371.4	999
372.4	209
532.6	231
533.5	163

NAME: Man6GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C(O)1)C(OC(C3O)C(C(OC(COC(O6)C(C(C(C(COC(O7)C(O)C(C(O)C(CO)7)O)6)O)OC(O4)C(OC(C5O)OC(C(O)C5O)CO)C(O)C(O)C(CO)4)O)3)OC(C2O)C(CO)OC(C(NC(C)=O)2)O)O)OC(CO)C1O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=NHYZSWZDJSUGSF-CVLINWSISA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 25.973
IONMODE: Positive
Links: MassBank FU000091; CHEMSPIDER 24606112; KEGG G00718; OligosaccharideDataBase man 536120; OligosaccharideDataBase2D map1 ODS=0.38 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 23
370.4	127
371.1	515
372	156
532.3	102
533.1	271
694.3	247
695.2	523
696.2	264
855.9	52
857.2	129
858.3	94
1018.1	52
1019.1	166
1020.2	133
1180.4	189
1181.5	269
1182.3	124
1341.3	68
1342	314
1342.8	799
1343.4	166
1344.1	999
1344.9	203

NAME: Man6GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C(O)1)C(OC(C3O)C(C(OC(COC(O6)C(C(C(C(COC(O7)C(O)C(C(O)C(CO)7)O)6)O)OC(O4)C(OC(C5O)OC(C(O)C5O)CO)C(O)C(O)C(CO)4)O)3)OC(C2O)C(CO)OC(C(NC(C)=O)2)O)O)OC(CO)C1O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=NHYZSWZDJSUGSF-CVLINWSISA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 25.906
IONMODE: Positive
Links: MassBank FU000092; CHEMSPIDER 24606112; KEGG G00718; OligosaccharideDataBase man 536120; OligosaccharideDataBase2D map1 ODS=0.38 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 21
325.1	72
370.3	133
371	999
372	553
487.3	35
532.2	117
533.1	531
534.1	153
648.6	30
694	97
694.7	227
695.6	284
696.4	111
856.2	44
857.4	86
858.5	36
1019.4	44
1020.3	51
1182.4	31
1342.3	32
1344.1	48

NAME: Man6GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C(O)1)C(OC(C3O)C(C(OC(COC(O6)C(C(C(C(COC(O7)C(O)C(C(O)C(CO)7)O)6)O)OC(O4)C(OC(C5O)OC(C(O)C5O)CO)C(O)C(O)C(CO)4)O)3)OC(C2O)C(CO)OC(C(NC(C)=O)2)O)O)OC(CO)C1O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=NHYZSWZDJSUGSF-CVLINWSISA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 25.965
IONMODE: Positive
Links: MassBank FU000093; CHEMSPIDER 24606112; KEGG G00718; OligosaccharideDataBase man 536120; OligosaccharideDataBase2D map1 ODS=0.38 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 10
324.7	164
325.6	130
370.2	136
370.8	999
371.6	571
372.3	323
532.4	87
533.2	282
534.1	89
696.2	59

NAME: Man6GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C(O)1)C(OC(C3O)C(C(OC(COC(O6)C(C(C(C(COC(O7)C(O)C(C(O)C(CO)7)O)6)O)OC(O4)C(OC(C5O)OC(C(O)C5O)CO)C(O)C(O)C(CO)4)O)3)OC(C2O)C(CO)OC(C(NC(C)=O)2)O)O)OC(CO)C1O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=NHYZSWZDJSUGSF-CVLINWSISA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 15.367
IONMODE: Positive
Links: MassBank FU000094; CHEMSPIDER 24606112; KEGG G00718; OligosaccharideDataBase man 536120; OligosaccharideDataBase2D map1 ODS=0.38 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 23
326.3	88
370.4	213
371.2	717
372.3	131
532.5	83
533.1	276
694.3	138
695.1	134
695.8	273
696.6	138
857.1	61
987.8	72
1017.8	67
1018.5	265
1019.6	204
1020.5	109
1180.6	322
1181.7	371
1341.4	261
1342.1	76
1342.8	992
1343.7	999
1344.5	247

NAME: Man6GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C(O)1)C(OC(C3O)C(C(OC(COC(O6)C(C(C(C(COC(O7)C(O)C(C(O)C(CO)7)O)6)O)OC(O4)C(OC(C5O)OC(C(O)C5O)CO)C(O)C(O)C(CO)4)O)3)OC(C2O)C(CO)OC(C(NC(C)=O)2)O)O)OC(CO)C1O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=NHYZSWZDJSUGSF-CVLINWSISA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 15.35
IONMODE: Positive
Links: MassBank FU000095; CHEMSPIDER 24606112; KEGG G00718; OligosaccharideDataBase man 536120; OligosaccharideDataBase2D map1 ODS=0.38 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 25
325	65
325.8	56
353.6	37
370.2	145
370.8	999
371.7	329
372.4	70
436.1	36
486.9	41
496.2	31
529.8	35
532.3	74
533.1	645
534.2	73
648.9	33
656	38
687.3	46
694.2	111
695.1	355
695.9	331
858.3	41
1018.3	42
1020.2	48
1180.9	66
1343.1	31

NAME: Man6GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C(O)1)C(OC(C3O)C(C(OC(COC(O6)C(C(C(C(COC(O7)C(O)C(C(O)C(CO)7)O)6)O)OC(O4)C(OC(C5O)OC(C(O)C5O)CO)C(O)C(O)C(CO)4)O)3)OC(C2O)C(CO)OC(C(NC(C)=O)2)O)O)OC(CO)C1O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=NHYZSWZDJSUGSF-CVLINWSISA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 15.282
IONMODE: Positive
Links: MassBank FU000096; CHEMSPIDER 24606112; KEGG G00718; OligosaccharideDataBase man 536120; OligosaccharideDataBase2D map1 ODS=0.38 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 18
311.3	46
325.1	479
325.7	105
353.4	72
370.4	241
371	999
371.9	516
372.6	205
487.1	82
529.4	56
531.8	89
532.8	211
533.5	60
534.3	140
695.4	154
856.4	67
1017.6	43
1156.7	42

NAME: Man6GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C)=O)C(C1O)C(O)OC(C1OC(O5)C(C(C(C5COC(C6O)OC(C(C(OC(C(O)7)OC(C(O)C7O)CO)6)O)CO)O)OC(C2OC(O4)C(C(O)C(C4CO)O)OC(C(O)3)OC(C(O)C(O)3)CO)OC(C(O)C(O)2)CO)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-40-29(64)25(60)18(53)10(2-46)72-40)79-43-37(28(63)21(56)12(4-48)74-43)81-44-36(27(62)20(55)13(5-49)75-44)80-41-30(65)26(61)19(54)11(3-47)73-41/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BYNNHMOKYKVNMF-AXPJNKMQSA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 25.695
IONMODE: Positive
Links: MassBank FU000097; CHEMSPIDER 24606113; KEGG G01168; OligosaccharideDataBase man 536401; OligosaccharideDataBase2D map1 ODS=0.49 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 22
370.4	272
371.2	999
371.8	90
372.4	198
532.3	227
533.2	380
534.3	126
694.7	191
695.8	178
856.8	88
857.8	308
1018.3	197
1019.2	405
1020.1	199
1179.9	79
1181	318
1182.2	150
1341.2	72
1341.9	223
1342.9	713
1343.9	742
1344.8	321

NAME: Man6GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C)=O)C(C1O)C(O)OC(C1OC(O5)C(C(C(C5COC(C6O)OC(C(C(OC(C(O)7)OC(C(O)C7O)CO)6)O)CO)O)OC(C2OC(O4)C(C(O)C(C4CO)O)OC(C(O)3)OC(C(O)C(O)3)CO)OC(C(O)C(O)2)CO)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-40-29(64)25(60)18(53)10(2-46)72-40)79-43-37(28(63)21(56)12(4-48)74-43)81-44-36(27(62)20(55)13(5-49)75-44)80-41-30(65)26(61)19(54)11(3-47)73-41/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BYNNHMOKYKVNMF-AXPJNKMQSA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 25.678
IONMODE: Positive
Links: MassBank FU000098; CHEMSPIDER 24606113; KEGG G01168; OligosaccharideDataBase man 536401; OligosaccharideDataBase2D map1 ODS=0.49 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 16
324.7	43
325.9	28
370.3	197
371	999
371.9	262
372.6	51
532.4	117
533.3	259
534.2	144
694.4	54
695.6	55
856.8	37
1018.4	33
1019.7	39
1182.5	24
1343.9	20

NAME: Man6GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C)=O)C(C1O)C(O)OC(C1OC(O5)C(C(C(C5COC(C6O)OC(C(C(OC(C(O)7)OC(C(O)C7O)CO)6)O)CO)O)OC(C2OC(O4)C(C(O)C(C4CO)O)OC(C(O)3)OC(C(O)C(O)3)CO)OC(C(O)C(O)2)CO)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-40-29(64)25(60)18(53)10(2-46)72-40)79-43-37(28(63)21(56)12(4-48)74-43)81-44-36(27(62)20(55)13(5-49)75-44)80-41-30(65)26(61)19(54)11(3-47)73-41/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BYNNHMOKYKVNMF-AXPJNKMQSA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 25.687
IONMODE: Positive
Links: MassBank FU000099; CHEMSPIDER 24606113; KEGG G01168; OligosaccharideDataBase man 536401; OligosaccharideDataBase2D map1 ODS=0.49 Amide=6.62;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 14
324.5	73
325.3	161
325.9	47
354.2	40
370.5	589
371.5	999
372.3	233
486.8	60
487.4	21
532.1	31
533	206
533.6	21
534.1	97
1019	22

NAME: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(O)1)C(OC(CO)C1OC(C(O)2)OC(COC(O4)C(C(OC(O7)C(O)C(C(O)C(CO)7)O)C(C4COC(C(OC(O6)C(C(O)C(C6CO)O)O)5)OC(CO)C(O)C5O)O)O)C(C2OC(O3)C(C(O)C(C(CO)3)O)O)O)O)C(C)=O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H
INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 27.945
IONMODE: Positive
Links: MassBank FU000103; CHEMSPIDER 24606114; KEGG G01457; OligosaccharideDataBase man 536686; OligosaccharideDataBase2D map1 ODS=0.32 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 23
370.4	212
371.2	488
372.1	192
532.3	73
533.1	164
694.4	81
695.3	123
696.2	59
856.2	78
857.2	206
858.2	169
1018.7	74
1019.6	141
1020.5	71
1179.9	102
1180.8	173
1181.6	277
1182.7	102
1341.4	95
1342	372
1342.9	856
1343.7	999
1344.6	463

NAME: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(O)1)C(OC(CO)C1OC(C(O)2)OC(COC(O4)C(C(OC(O7)C(O)C(C(O)C(CO)7)O)C(C4COC(C(OC(O6)C(C(O)C(C6CO)O)O)5)OC(CO)C(O)C5O)O)O)C(C2OC(O3)C(C(O)C(C(CO)3)O)O)O)O)C(C)=O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H
INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 27.776
IONMODE: Positive
Links: MassBank FU000104; CHEMSPIDER 24606114; KEGG G01457; OligosaccharideDataBase man 536686; OligosaccharideDataBase2D map1 ODS=0.32 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 27
325.1	107
325.8	23
370.4	229
371.2	999
372.1	472
372.7	29
486.9	48
487.7	20
531.6	27
532.5	113
533.3	252
534.1	92
692.3	31
694.5	56
695.3	183
696.4	43
811.5	20
856.5	71
857.5	169
858.6	98
1017.8	27
1019.3	79
1020.4	42
1180.7	49
1181.6	52
1342.7	28
1343.6	25

NAME: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(O)1)C(OC(CO)C1OC(C(O)2)OC(COC(O4)C(C(OC(O7)C(O)C(C(O)C(CO)7)O)C(C4COC(C(OC(O6)C(C(O)C(C6CO)O)O)5)OC(CO)C(O)C5O)O)O)C(C2OC(O3)C(C(O)C(C(CO)3)O)O)O)O)C(C)=O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H
INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 27.86
IONMODE: Positive
Links: MassBank FU000105; CHEMSPIDER 24606114; KEGG G01457; OligosaccharideDataBase man 536686; OligosaccharideDataBase2D map1 ODS=0.32 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 12
325	123
325.9	68
370.4	195
371.2	999
372.1	365
486.9	54
487.6	34
532.6	113
533.1	21
533.7	145
534.5	46
695.1	34

NAME: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(O)1)C(OC(CO)C1OC(C(O)2)OC(COC(O4)C(C(OC(O7)C(O)C(C(O)C(CO)7)O)C(C4COC(C(OC(O6)C(C(O)C(C6CO)O)O)5)OC(CO)C(O)C5O)O)O)C(C2OC(O3)C(C(O)C(C(CO)3)O)O)O)O)C(C)=O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H
INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 12.561
IONMODE: Positive
Links: MassBank FU000106; CHEMSPIDER 24606114; KEGG G01457; OligosaccharideDataBase man 536686; OligosaccharideDataBase2D map1 ODS=0.32 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 21
370.9	599
371.5	103
372.2	307
532.5	144
533.8	87
694.8	185
856.3	104
857	189
858	98
858.9	86
1019.3	167
1020.7	95
1179.9	80
1180.9	248
1182.1	207
1341.5	376
1342.1	93
1342.8	999
1343.6	471
1344.3	884
1345.2	253

NAME: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(O)1)C(OC(CO)C1OC(C(O)2)OC(COC(O4)C(C(OC(O7)C(O)C(C(O)C(CO)7)O)C(C4COC(C(OC(O6)C(C(O)C(C6CO)O)O)5)OC(CO)C(O)C5O)O)O)C(C2OC(O3)C(C(O)C(C(CO)3)O)O)O)O)C(C)=O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H
INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 12.797
IONMODE: Positive
Links: MassBank FU000107; CHEMSPIDER 24606114; KEGG G01457; OligosaccharideDataBase man 536686; OligosaccharideDataBase2D map1 ODS=0.32 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 24
325.5	32
370.4	353
371.2	999
372.1	341
372.7	42
487.5	42
498.2	36
532.2	122
533.1	223
534.1	221
648.2	39
694.1	59
695.3	195
811.2	44
856	89
857.4	155
858.3	66
1018.6	48
1020.6	30
1180.3	36
1181.7	89
1182.9	52
1342	37
1343	39

NAME: Man6GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(O)1)C(OC(CO)C1OC(C(O)2)OC(COC(O4)C(C(OC(O7)C(O)C(C(O)C(CO)7)O)C(C4COC(C(OC(O6)C(C(O)C(C6CO)O)O)5)OC(CO)C(O)C5O)O)O)C(C2OC(O3)C(C(O)C(C(CO)3)O)O)O)O)C(C)=O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H
INCHIKEY: InChIKey=QYQYSHKAXQIILT-KIVOQAIISA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 12.477
IONMODE: Positive
Links: MassBank FU000108; CHEMSPIDER 24606114; KEGG G01457; OligosaccharideDataBase man 536686; OligosaccharideDataBase2D map1 ODS=0.32 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 12
325	135
326	149
368.2	53
370.6	484
371.4	999
372.2	430
486.3	45
487.6	63
532.8	145
533.5	78
534.1	96
856.5	43

NAME: Man6GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(O)C(C(O)C(OC(C2O)C(O)C(COC(O7)C(C(C(O)C(CO)7)O)O)OC2OCC(C(O)4)OC(C(O)C(OC(O5)C(OC(C(O)6)OC(C(O)C6O)CO)C(C(O)C5CO)O)4)OC(C3O)C(OC(C3NC(C)=O)O)CO)1)O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 26.731
IONMODE: Positive
Links: MassBank FU000109; CHEMSPIDER 24606115; KEGG G00469; OligosaccharideDataBase man 536865; OligosaccharideDataBase2D map1 ODS=0.36 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 24
325.1	82
370.4	394
371.2	753
372.1	245
532.5	158
533.3	382
534.2	96
694.7	107
695.6	125
856.4	260
857.4	617
858.2	177
1018.6	178
1019.4	251
1020.3	140
1180.4	215
1181.2	411
1181.9	82
1182.5	267
1341.4	144
1342.2	479
1343.1	999
1344	843
1344.8	369

NAME: Man6GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(O)C(C(O)C(OC(C2O)C(O)C(COC(O7)C(C(C(O)C(CO)7)O)O)OC2OCC(C(O)4)OC(C(O)C(OC(O5)C(OC(C(O)6)OC(C(O)C6O)CO)C(C(O)C5CO)O)4)OC(C3O)C(OC(C3NC(C)=O)O)CO)1)O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 26.74
IONMODE: Positive
Links: MassBank FU000110; CHEMSPIDER 24606115; KEGG G00469; OligosaccharideDataBase man 536865; OligosaccharideDataBase2D map1 ODS=0.36 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 23
324.4	21
325.1	92
326	21
370.4	313
371.1	999
372	412
372.7	29
487.3	35
532.4	163
533.3	317
534.1	171
694.6	76
695.6	85
696.5	32
856.3	56
857.2	132
858.1	69
1018.2	22
1019.1	48
1020.2	25
1180.6	23
1181.6	31
1343.9	26

NAME: Man6GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(O)C(C(O)C(OC(C2O)C(O)C(COC(O7)C(C(C(O)C(CO)7)O)O)OC2OCC(C(O)4)OC(C(O)C(OC(O5)C(OC(C(O)6)OC(C(O)C6O)CO)C(C(O)C5CO)O)4)OC(C3O)C(OC(C3NC(C)=O)O)CO)1)O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 26.597
IONMODE: Positive
Links: MassBank FU000111; CHEMSPIDER 24606115; KEGG G00469; OligosaccharideDataBase man 536865; OligosaccharideDataBase2D map1 ODS=0.36 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 12
324.6	93
325.4	129
326.3	49
354.1	31
370.5	373
371.2	999
372.1	448
487	39
532.4	60
533.3	201
534.2	75
695.6	36

NAME: Man6GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(O)C(C(O)C(OC(C2O)C(O)C(COC(O7)C(C(C(O)C(CO)7)O)O)OC2OCC(C(O)4)OC(C(O)C(OC(O5)C(OC(C(O)6)OC(C(O)C6O)CO)C(C(O)C5CO)O)4)OC(C3O)C(OC(C3NC(C)=O)O)CO)1)O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 14.432
IONMODE: Positive
Links: MassBank FU000112; CHEMSPIDER 24606115; KEGG G00469; OligosaccharideDataBase man 536865; OligosaccharideDataBase2D map1 ODS=0.36 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 21
370.4	317
371.1	999
372	282
533.1	312
534	212
696	123
856.3	158
857.3	500
858.6	199
1018.2	108
1019	265
1019.9	198
1180.1	102
1180.9	175
1181.5	445
1182.5	144
1341.9	490
1342.8	956
1343.5	187
1344	735
1344.8	337

NAME: Man6GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(O)C(C(O)C(OC(C2O)C(O)C(COC(O7)C(C(C(O)C(CO)7)O)O)OC2OCC(C(O)4)OC(C(O)C(OC(O5)C(OC(C(O)6)OC(C(O)C6O)CO)C(C(O)C5CO)O)4)OC(C3O)C(OC(C3NC(C)=O)O)CO)1)O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 14.49
IONMODE: Positive
Links: MassBank FU000113; CHEMSPIDER 24606115; KEGG G00469; OligosaccharideDataBase man 536865; OligosaccharideDataBase2D map1 ODS=0.36 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 21
324.8	88
325.5	50
326.3	34
370.4	361
371.1	999
371.9	346
372.6	44
486.7	41
532.5	290
533.4	257
534.2	101
694.6	72
695.4	147
696.2	42
856	67
856.8	107
857.9	122
1017.8	22
1020	39
1182.2	21
1343.1	31

NAME: Man6GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(O)C(C(O)C(OC(C2O)C(O)C(COC(O7)C(C(C(O)C(CO)7)O)O)OC2OCC(C(O)4)OC(C(O)C(OC(O5)C(OC(C(O)6)OC(C(O)C6O)CO)C(C(O)C5CO)O)4)OC(C3O)C(OC(C3NC(C)=O)O)CO)1)O
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=BGVLLILAMOOZBG-CVLINWSISA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 14.474
IONMODE: Positive
Links: MassBank FU000114; CHEMSPIDER 24606115; KEGG G00469; OligosaccharideDataBase man 536865; OligosaccharideDataBase2D map1 ODS=0.36 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 14
324.8	159
325.6	52
368.6	29
370.3	142
371	999
372	438
372.6	85
486.2	20
487.7	44
532.3	53
533	187
534.1	88
695.1	41
857.8	27

NAME: Man6GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C2CO)C(OCC(C(O)3)OC(OCC(O4)C(C(OC(C(OC(C(O)7)OC(C(O)C7O)CO)6)OC(C(O)C6O)CO)C(O)C4OC(C5O)C(OC(O)C(NC(C)=O)5)CO)O)C(O)C3O)C(C(C(O)2)O)OC(C1O)OC(C(C(O)1)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 27.262
IONMODE: Positive
Links: MassBank FU000115; CHEMSPIDER 24606116; OligosaccharideDataBase man 537176; OligosaccharideDataBase2D map1 ODS=0.37 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 22
370.8	999
371.6	527
372.4	194
532.2	120
532.9	298
533.7	217
694.9	211
695.8	110
856.2	326
857.4	892
858.4	199
1018.3	120
1019.2	339
1020	143
1180.4	233
1181.3	314
1182.1	218
1341.8	230
1342.5	586
1343.4	996
1344.3	566
1345.1	182

NAME: Man6GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C2CO)C(OCC(C(O)3)OC(OCC(O4)C(C(OC(C(OC(C(O)7)OC(C(O)C7O)CO)6)OC(C(O)C6O)CO)C(O)C4OC(C5O)C(OC(O)C(NC(C)=O)5)CO)O)C(O)C3O)C(C(C(O)2)O)OC(C1O)OC(C(C(O)1)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 27.094
IONMODE: Positive
Links: MassBank FU000116; CHEMSPIDER 24606116; OligosaccharideDataBase man 537176; OligosaccharideDataBase2D map1 ODS=0.37 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 15
325.1	113
370.5	362
371.2	999
372.2	232
532.4	175
533.3	329
534.1	87
694.5	77
695.4	93
696.3	51
856.2	53
857.1	113
857.9	69
858.6	34
1019.7	39

NAME: Man6GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C2CO)C(OCC(C(O)3)OC(OCC(O4)C(C(OC(C(OC(C(O)7)OC(C(O)C7O)CO)6)OC(C(O)C6O)CO)C(O)C4OC(C5O)C(OC(O)C(NC(C)=O)5)CO)O)C(O)C3O)C(C(C(O)2)O)OC(C1O)OC(C(C(O)1)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 27.128
IONMODE: Positive
Links: MassBank FU000117; CHEMSPIDER 24606116; OligosaccharideDataBase man 537176; OligosaccharideDataBase2D map1 ODS=0.37 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 13
324.9	177
325.8	56
354.1	35
370.3	149
370.9	999
371.7	472
372.4	196
487.1	25
487.9	24
532.4	86
533.3	133
534.2	82
695.3	24

NAME: Man6GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C2CO)C(OCC(C(O)3)OC(OCC(O4)C(C(OC(C(OC(C(O)7)OC(C(O)C7O)CO)6)OC(C(O)C6O)CO)C(O)C4OC(C5O)C(OC(O)C(NC(C)=O)5)CO)O)C(O)C3O)C(C(C(O)2)O)OC(C1O)OC(C(C(O)1)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N
COLLISIONENERGY: 30.0
FORMULA: C44H75NO36
RETENTIONTIME: 15.038
IONMODE: Positive
Links: MassBank FU000118; CHEMSPIDER 24606116; OligosaccharideDataBase man 537176; OligosaccharideDataBase2D map1 ODS=0.37 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 21
370.2	313
370.9	999
371.8	588
475.8	162
531.9	158
532.5	638
533.3	266
534.1	376
695.5	176
696.5	210
856.1	215
856.8	551
857.7	575
1018.6	420
1019.9	542
1181.1	299
1181.8	176
1182.4	271
1341.9	237
1342.8	588
1343.9	892

NAME: Man6GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C2CO)C(OCC(C(O)3)OC(OCC(O4)C(C(OC(C(OC(C(O)7)OC(C(O)C7O)CO)6)OC(C(O)C6O)CO)C(O)C4OC(C5O)C(OC(O)C(NC(C)=O)5)CO)O)C(O)C3O)C(C(C(O)2)O)OC(C1O)OC(C(C(O)1)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N
COLLISIONENERGY: 40.0
FORMULA: C44H75NO36
RETENTIONTIME: 15.122
IONMODE: Positive
Links: MassBank FU000119; CHEMSPIDER 24606116; OligosaccharideDataBase man 537176; OligosaccharideDataBase2D map1 ODS=0.37 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 4
371	999
372.4	121
533.1	102
856.8	151

NAME: Man6GlcNAc-IV; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1343.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C2CO)C(OCC(C(O)3)OC(OCC(O4)C(C(OC(C(OC(C(O)7)OC(C(O)C7O)CO)6)OC(C(O)C6O)CO)C(O)C4OC(C5O)C(OC(O)C(NC(C)=O)5)CO)O)C(O)C3O)C(C(C(O)2)O)OC(C1O)OC(C(C(O)1)O)CO
INCHI: InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H
INCHIKEY: InChIKey=DZKRQYUJSWFLIP-KUODOYKHSA-N
COLLISIONENERGY: 50.0
FORMULA: C44H75NO36
RETENTIONTIME: 15.08
IONMODE: Positive
Links: MassBank FU000120; CHEMSPIDER 24606116; OligosaccharideDataBase man 537176; OligosaccharideDataBase2D map1 ODS=0.37 Amide=6.80;
Comment: PrecursorMz=1343.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 7
324.8	163
325.6	142
370.5	640
371.5	999
372.3	363
533.4	185
534.3	175

NAME: Man7GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6O)C(OC(C(OC(O8)C(C(O)C(C8CO)O)OC(C7O)OC(CO)C(O)C7O)6)OC(C(O)4)C(O)C(OC4OC(C5O)C(OC(C(NC(C)=O)5)O)CO)COC(C(O)1)OC(CO)C(C(OC(O2)C(OC(C3O)OC(C(C3O)O)CO)C(O)C(O)C(CO)2)1)O)CO
INCHI: InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N
COLLISIONENERGY: 30.0
FORMULA: C50H85NO41
RETENTIONTIME: 29.709
IONMODE: Positive
Links: MassBank FU000121; CHEMSPIDER 24606117; KEGG G01099; OligosaccharideDataBase man 534062; OligosaccharideDataBase2D map1 ODS=0.50 Amide=7.35;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 23
370.4	117
371.1	293
371.9	64
532.8	119
533.5	58
695.4	77
856.5	45
857.4	45
1018.1	77
1019	218
1020	123
1020.6	47
1180.5	97
1181.2	44
1181.9	65
1342.1	47
1343.5	75
1503.5	230
1504.3	752
1505	90
1505.6	999
1506.5	442
1507.2	73

NAME: Man7GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6O)C(OC(C(OC(O8)C(C(O)C(C8CO)O)OC(C7O)OC(CO)C(O)C7O)6)OC(C(O)4)C(O)C(OC4OC(C5O)C(OC(C(NC(C)=O)5)O)CO)COC(C(O)1)OC(CO)C(C(OC(O2)C(OC(C3O)OC(C(C3O)O)CO)C(O)C(O)C(CO)2)1)O)CO
INCHI: InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 29.642
IONMODE: Positive
Links: MassBank FU000122; CHEMSPIDER 24606117; KEGG G01099; OligosaccharideDataBase man 534062; OligosaccharideDataBase2D map1 ODS=0.50 Amide=7.35;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 18
324.9	59
370.3	155
370.9	999
371.7	206
372.4	66
532.4	247
533.3	343
534.2	59
694.5	124
695.4	75
857.2	101
1018.3	88
1019.1	160
1020	125
1181.3	56
1342.8	45
1505.4	58
1506.4	51

NAME: Man7GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6O)C(OC(C(OC(O8)C(C(O)C(C8CO)O)OC(C7O)OC(CO)C(O)C7O)6)OC(C(O)4)C(O)C(OC4OC(C5O)C(OC(C(NC(C)=O)5)O)CO)COC(C(O)1)OC(CO)C(C(OC(O2)C(OC(C3O)OC(C(C3O)O)CO)C(O)C(O)C(CO)2)1)O)CO
INCHI: InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 29.651
IONMODE: Positive
Links: MassBank FU000123; CHEMSPIDER 24606117; KEGG G01099; OligosaccharideDataBase man 534062; OligosaccharideDataBase2D map1 ODS=0.50 Amide=7.35;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 8
325.2	92
370.4	131
371	999
371.9	115
532.5	121
533.2	273
534	58
695.3	58

NAME: Man7GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6O)C(OC(C(OC(O8)C(C(O)C(C8CO)O)OC(C7O)OC(CO)C(O)C7O)6)OC(C(O)4)C(O)C(OC4OC(C5O)C(OC(C(NC(C)=O)5)O)CO)COC(C(O)1)OC(CO)C(C(OC(O2)C(OC(C3O)OC(C(C3O)O)CO)C(O)C(O)C(CO)2)1)O)CO
INCHI: InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N
COLLISIONENERGY: 30.0
FORMULA: C50H85NO41
RETENTIONTIME: 20.321
IONMODE: Positive
Links: MassBank FU000124; CHEMSPIDER 24606117; KEGG G01099; OligosaccharideDataBase man 534062; OligosaccharideDataBase2D map1 ODS=0.50 Amide=7.35;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 21
370.5	200
371.3	269
372.6	59
532.5	138
533.4	152
695.9	44
1017.7	49
1018.6	95
1019.4	182
1020.1	52
1180	103
1180.9	74
1181.8	57
1182.7	55
1342.7	60
1503.1	80
1503.7	585
1504.8	810
1505.4	135
1506	999
1506.9	176

NAME: Man7GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6O)C(OC(C(OC(O8)C(C(O)C(C8CO)O)OC(C7O)OC(CO)C(O)C7O)6)OC(C(O)4)C(O)C(OC4OC(C5O)C(OC(C(NC(C)=O)5)O)CO)COC(C(O)1)OC(CO)C(C(OC(O2)C(OC(C3O)OC(C(C3O)O)CO)C(O)C(O)C(CO)2)1)O)CO
INCHI: InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 20.278
IONMODE: Positive
Links: MassBank FU000125; CHEMSPIDER 24606117; KEGG G01099; OligosaccharideDataBase man 534062; OligosaccharideDataBase2D map1 ODS=0.50 Amide=7.35;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 22
324.8	69
370	81
370.8	999
371.5	391
372.4	99
487.2	40
532.7	348
533.5	276
534.3	77
694	36
694.6	114
695.4	171
855.9	37
857.2	61
1017.9	56
1018.6	171
1019.3	76
1020.1	121
1181.5	92
1341.5	32
1504	39
1505.5	65

NAME: Man7GlcNAc-V; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)(C6O)C(OC(C(OC(O8)C(C(O)C(C8CO)O)OC(C7O)OC(CO)C(O)C7O)6)OC(C(O)4)C(O)C(OC4OC(C5O)C(OC(C(NC(C)=O)5)O)CO)COC(C(O)1)OC(CO)C(C(OC(O2)C(OC(C3O)OC(C(C3O)O)CO)C(O)C(O)C(CO)2)1)O)CO
INCHI: InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=VQHYLDCFBWAPDZ-IPSCQJQJSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 20.337
IONMODE: Positive
Links: MassBank FU000126; CHEMSPIDER 24606117; KEGG G01099; OligosaccharideDataBase man 534062; OligosaccharideDataBase2D map1 ODS=0.50 Amide=7.35;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 9
324.7	78
325.6	61
370.3	127
370.9	999
371.6	140
486.8	63
532.8	276
533.6	86
694.5	43

NAME: Man7GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(O)C(O)C(O)C1OC(C(O)8)C(OC(C8O)CO)OC(C2O)C(C(OC(C(CO)7)C(C(C(O7)O)NC(C)=O)O)OC2COC(C3O)OC(COC(O6)C(C(C(C(CO)6)O)O)O)C(C3OC(O4)C(OC(O5)C(O)C(C(C5CO)O)O)C(C(O)C4CO)O)O)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N
COLLISIONENERGY: 30.0
FORMULA: C50H85NO41
RETENTIONTIME: 30.796
IONMODE: Positive
Links: MassBank FU000127; CHEMSPIDER 24606118; KEGG G00764; OligosaccharideDataBase man 534795; OligosaccharideDataBase2D map1 ODS=0.37 Amide=7.52;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 25
370.4	64
371	309
371.8	48
532.4	51
533.2	103
694.7	35
695.5	30
856.2	73
857.2	140
858	49
1018.9	65
1019.9	37
1180.3	68
1181.3	96
1182.2	44
1341.7	42
1342.5	62
1343.4	146
1344.1	45
1503.3	192
1504.4	692
1504.9	40
1505.4	999
1506.3	378
1506.9	84

NAME: Man7GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(O)C(O)C(O)C1OC(C(O)8)C(OC(C8O)CO)OC(C2O)C(C(OC(C(CO)7)C(C(C(O7)O)NC(C)=O)O)OC2COC(C3O)OC(COC(O6)C(C(C(C(CO)6)O)O)O)C(C3OC(O4)C(OC(O5)C(O)C(C(C5CO)O)O)C(C(O)C4CO)O)O)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 30.906
IONMODE: Positive
Links: MassBank FU000128; CHEMSPIDER 24606118; KEGG G00764; OligosaccharideDataBase man 534795; OligosaccharideDataBase2D map1 ODS=0.37 Amide=7.52;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 23
324.8	52
370.4	261
371	999
371.7	140
372.4	34
532.3	155
533.1	447
534	58
694.1	61
695	138
695.8	62
855.9	45
856.6	161
857.5	316
858.3	79
1018.7	81
1019.5	79
1180.6	52
1181.5	111
1342	30
1342.9	70
1504.3	68
1505.5	82

NAME: Man7GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(O)C(O)C(O)C1OC(C(O)8)C(OC(C8O)CO)OC(C2O)C(C(OC(C(CO)7)C(C(C(O7)O)NC(C)=O)O)OC2COC(C3O)OC(COC(O6)C(C(C(C(CO)6)O)O)O)C(C3OC(O4)C(OC(O5)C(O)C(C(C5CO)O)O)C(C(O)C4CO)O)O)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 30.788
IONMODE: Positive
Links: MassBank FU000129; CHEMSPIDER 24606118; KEGG G00764; OligosaccharideDataBase man 534795; OligosaccharideDataBase2D map1 ODS=0.37 Amide=7.52;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 12
324.5	38
325.2	89
370.4	120
371	999
371.8	83
372.5	37
487.1	40
532.2	43
533	261
533.7	65
694.9	49
856.8	47

NAME: Man7GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(O)C(O)C(O)C1OC(C(O)8)C(OC(C8O)CO)OC(C2O)C(C(OC(C(CO)7)C(C(C(O7)O)NC(C)=O)O)OC2COC(C3O)OC(COC(O6)C(C(C(C(CO)6)O)O)O)C(C3OC(O4)C(OC(O5)C(O)C(C(C5CO)O)O)C(C(O)C4CO)O)O)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N
COLLISIONENERGY: 30.0
FORMULA: C50H85NO41
RETENTIONTIME: 14.684
IONMODE: Positive
Links: MassBank FU000130; CHEMSPIDER 24606118; KEGG G00764; OligosaccharideDataBase man 534795; OligosaccharideDataBase2D map1 ODS=0.37 Amide=7.52;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 20
370.3	129
371.2	316
372.3	55
532.4	104
533.3	129
695.4	55
856.7	114
857.7	180
1020	48
1180	81
1181.2	69
1182	123
1342.1	68
1343.1	113
1343.9	53
1503.6	222
1504.4	657
1505.6	999
1506.4	251
1507.2	76

NAME: Man7GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(O)C(O)C(O)C1OC(C(O)8)C(OC(C8O)CO)OC(C2O)C(C(OC(C(CO)7)C(C(C(O7)O)NC(C)=O)O)OC2COC(C3O)OC(COC(O6)C(C(C(C(CO)6)O)O)O)C(C3OC(O4)C(OC(O5)C(O)C(C(C5CO)O)O)C(C(O)C4CO)O)O)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 14.844
IONMODE: Positive
Links: MassBank FU000131; CHEMSPIDER 24606118; KEGG G00764; OligosaccharideDataBase man 534795; OligosaccharideDataBase2D map1 ODS=0.37 Amide=7.52;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 16
325	138
370.4	326
371.1	999
371.9	111
532.4	241
533.2	400
694.2	81
695.4	182
856.2	82
857	221
857.9	113
1018.2	59
1343.4	66
1503.7	72
1505.4	98
1506.1	62

NAME: Man7GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(O)C(O)C(O)C1OC(C(O)8)C(OC(C8O)CO)OC(C2O)C(C(OC(C(CO)7)C(C(C(O7)O)NC(C)=O)O)OC2COC(C3O)OC(COC(O6)C(C(C(C(CO)6)O)O)O)C(C3OC(O4)C(OC(O5)C(O)C(C(C5CO)O)O)C(C(O)C4CO)O)O)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=SXGUPPZEIHABJP-KOIHUFHXSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 14.853
IONMODE: Positive
Links: MassBank FU000132; CHEMSPIDER 24606118; KEGG G00764; OligosaccharideDataBase man 534795; OligosaccharideDataBase2D map1 ODS=0.37 Amide=7.52;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 10
324.8	132
370.3	178
371	999
371.8	125
532.2	53
532.9	307
533.8	57
534.6	46
695.1	88
857.5	52

NAME: Man7GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1OC(O2)C(O)C(OC(C7OC(C8O)OC(CO)C(O)C(O)8)OC(CO)C(C7O)O)C(C(COC(O3)C(C(OC(C(O)6)OC(C(C6O)O)CO)C(O)C3COC(C(OC(C5O)OC(C(O)C5O)CO)4)OC(CO)C(C4O)O)O)2)O)(O)C(NC(C)=O)C(OC1CO)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N
COLLISIONENERGY: 30.0
FORMULA: C50H85NO41
RETENTIONTIME: 32.111
IONMODE: Positive
Links: MassBank FU000133; CHEMSPIDER 24606119; KEGG G00717; OligosaccharideDataBase man 535096; OligosaccharideDataBase2D map1 ODS=0.30 Amide=7.75;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 22
370.6	380
371.4	187
532.9	119
695.1	51
856.3	136
857.1	291
858.1	133
1018.8	69
1019.7	61
1180	57
1180.9	151
1181.8	140
1341.6	59
1342.3	95
1343.3	222
1344.2	112
1503.2	198
1504.1	848
1504.9	483
1505.7	999
1506.6	376
1507.4	51

NAME: Man7GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1OC(O2)C(O)C(OC(C7OC(C8O)OC(CO)C(O)C(O)8)OC(CO)C(C7O)O)C(C(COC(O3)C(C(OC(C(O)6)OC(C(C6O)O)CO)C(O)C3COC(C(OC(C5O)OC(C(O)C5O)CO)4)OC(CO)C(C4O)O)O)2)O)(O)C(NC(C)=O)C(OC1CO)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 32.22
IONMODE: Positive
Links: MassBank FU000134; CHEMSPIDER 24606119; KEGG G00717; OligosaccharideDataBase man 535096; OligosaccharideDataBase2D map1 ODS=0.30 Amide=7.75;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 22
325.1	62
370.3	178
371	999
371.9	137
486.9	33
532	44
532.7	325
533.6	155
694.2	50
695.1	122
695.8	33
856.1	84
856.9	201
857.8	150
858.6	36
1018.2	33
1019.2	70
1181	49
1181.9	48
1342.9	37
1504.4	46
1505.5	39

NAME: Man7GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1OC(O2)C(O)C(OC(C7OC(C8O)OC(CO)C(O)C(O)8)OC(CO)C(C7O)O)C(C(COC(O3)C(C(OC(C(O)6)OC(C(C6O)O)CO)C(O)C3COC(C(OC(C5O)OC(C(O)C5O)CO)4)OC(CO)C(C4O)O)O)2)O)(O)C(NC(C)=O)C(OC1CO)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 32.052
IONMODE: Positive
Links: MassBank FU000135; CHEMSPIDER 24606119; KEGG G00717; OligosaccharideDataBase man 535096; OligosaccharideDataBase2D map1 ODS=0.30 Amide=7.75;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 9
325	101
370.4	272
371.1	999
372.2	92
532.8	291
533.5	76
694.6	42
695.4	46
857.4	43

NAME: Man7GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1OC(O2)C(O)C(OC(C7OC(C8O)OC(CO)C(O)C(O)8)OC(CO)C(C7O)O)C(C(COC(O3)C(C(OC(C(O)6)OC(C(C6O)O)CO)C(O)C3COC(C(OC(C5O)OC(C(O)C5O)CO)4)OC(CO)C(C4O)O)O)2)O)(O)C(NC(C)=O)C(OC1CO)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N
COLLISIONENERGY: 30.0
FORMULA: C50H85NO41
RETENTIONTIME: 12.182
IONMODE: Positive
Links: MassBank FU000136; CHEMSPIDER 24606119; KEGG G00717; OligosaccharideDataBase man 535096; OligosaccharideDataBase2D map1 ODS=0.30 Amide=7.75;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 24
370.7	435
371.5	299
532.3	65
533.1	201
695	73
856.4	134
857.3	285
858.1	53
1018.4	40
1019.2	122
1020	42
1180	80
1180.9	57
1181.9	92
1341.9	64
1342.6	116
1343.6	236
1344.6	82
1503.4	297
1504.5	999
1505.1	80
1505.7	987
1506.6	428
1507.3	52

NAME: Man7GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1OC(O2)C(O)C(OC(C7OC(C8O)OC(CO)C(O)C(O)8)OC(CO)C(C7O)O)C(C(COC(O3)C(C(OC(C(O)6)OC(C(C6O)O)CO)C(O)C3COC(C(OC(C5O)OC(C(O)C5O)CO)4)OC(CO)C(C4O)O)O)2)O)(O)C(NC(C)=O)C(OC1CO)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 12.165
IONMODE: Positive
Links: MassBank FU000137; CHEMSPIDER 24606119; KEGG G00717; OligosaccharideDataBase man 535096; OligosaccharideDataBase2D map1 ODS=0.30 Amide=7.75;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 18
325	70
370.3	117
370.9	999
371.5	168
372.4	57
532.8	299
533.6	115
694.9	74
695.7	39
856	79
857.3	200
858.4	92
1018.5	45
1019.6	82
1180.5	34
1343.4	37
1504.5	47
1505.4	36

NAME: Man7GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1OC(O2)C(O)C(OC(C7OC(C8O)OC(CO)C(O)C(O)8)OC(CO)C(C7O)O)C(C(COC(O3)C(C(OC(C(O)6)OC(C(C6O)O)CO)C(O)C3COC(C(OC(C5O)OC(C(O)C5O)CO)4)OC(CO)C(C4O)O)O)2)O)(O)C(NC(C)=O)C(OC1CO)O
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=HOUKYKCZGHGTGU-XMYHVMPPSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 12.098
IONMODE: Positive
Links: MassBank FU000138; CHEMSPIDER 24606119; KEGG G00717; OligosaccharideDataBase man 535096; OligosaccharideDataBase2D map1 ODS=0.30 Amide=7.75;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 11
325	135
370.4	216
371.1	999
371.9	208
372.5	32
486.9	38
532.3	109
533	244
533.8	44
695.1	66
857.5	32

NAME: Man7GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O2)(C(O)C(OC(O8)C(O)C(C(O)C8CO)O)C(O)C2OCC(C4O)OC(C(O)C4OC(O7)C(C(O)C(C(CO)7)O)OC(C5OC(C6O)OC(CO)C(C6O)O)OC(C(C(O)5)O)CO)OC(C3CO)C(O)C(C(O)O3)NC(C)=O)COC(C(O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 31.782
IONMODE: Positive
Links: MassBank FU000139; CHEMSPIDER 24606120; KEGG G00464; OligosaccharideDataBase man 535404; OligosaccharideDataBase2D map1 ODS=0.35 Amide=7.70;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 22
370.3	86
371	445
371.6	66
532.4	99
533.4	90
695.2	79
857.5	80
1018.1	74
1018.9	131
1019.8	217
1180.1	54
1181.2	100
1341.8	70
1342.6	172
1343.6	203
1344.5	98
1503.1	88
1503.8	440
1504.7	658
1505.6	999
1506.4	370
1507.1	122

NAME: Man7GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O2)(C(O)C(OC(O8)C(O)C(C(O)C8CO)O)C(O)C2OCC(C4O)OC(C(O)C4OC(O7)C(C(O)C(C(CO)7)O)OC(C5OC(C6O)OC(CO)C(C6O)O)OC(C(C(O)5)O)CO)OC(C3CO)C(O)C(C(O)O3)NC(C)=O)COC(C(O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 31.664
IONMODE: Positive
Links: MassBank FU000140; CHEMSPIDER 24606120; KEGG G00464; OligosaccharideDataBase man 535404; OligosaccharideDataBase2D map1 ODS=0.35 Amide=7.70;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 23
325	88
370.3	212
371	999
371.8	129
372.4	59
487	43
532.6	385
533.5	237
534.2	56
694.4	89
695.2	132
696.2	56
855.9	49
857.2	93
858.1	52
1018.3	68
1019.1	157
1019.9	56
1180.9	51
1181.9	43
1343	60
1505.3	48
1506.2	49

NAME: Man7GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O2)(C(O)C(OC(O8)C(O)C(C(O)C8CO)O)C(O)C2OCC(C4O)OC(C(O)C4OC(O7)C(C(O)C(C(CO)7)O)OC(C5OC(C6O)OC(CO)C(C6O)O)OC(C(C(O)5)O)CO)OC(C3CO)C(O)C(C(O)O3)NC(C)=O)COC(C(O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 31.597
IONMODE: Positive
Links: MassBank FU000141; CHEMSPIDER 24606120; KEGG G00464; OligosaccharideDataBase man 535404; OligosaccharideDataBase2D map1 ODS=0.35 Amide=7.70;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 13
325	128
370.3	167
371	999
371.8	160
372.5	51
486.4	23
487.3	40
532.3	136
533.1	284
534	89
694.4	33
695.3	65
857.2	26

NAME: Man7GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O2)(C(O)C(OC(O8)C(O)C(C(O)C8CO)O)C(O)C2OCC(C4O)OC(C(O)C4OC(O7)C(C(O)C(C(CO)7)O)OC(C5OC(C6O)OC(CO)C(C6O)O)OC(C(C(O)5)O)CO)OC(C3CO)C(O)C(C(O)O3)NC(C)=O)COC(C(O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N
COLLISIONENERGY: 30.0
FORMULA: C50H85NO41
RETENTIONTIME: 13.977
IONMODE: Positive
Links: MassBank FU000142; CHEMSPIDER 24606120; KEGG G00464; OligosaccharideDataBase man 535404; OligosaccharideDataBase2D map1 ODS=0.35 Amide=7.70;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 17
370.7	487
371.5	126
533	274
533.7	75
695	112
857.2	85
858.1	106
1018.4	78
1019.1	189
1019.9	62
1181.6	98
1342.4	114
1343.8	80
1503.4	298
1504.5	999
1505.6	685
1506.6	329

NAME: Man7GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O2)(C(O)C(OC(O8)C(O)C(C(O)C8CO)O)C(O)C2OCC(C4O)OC(C(O)C4OC(O7)C(C(O)C(C(CO)7)O)OC(C5OC(C6O)OC(CO)C(C6O)O)OC(C(C(O)5)O)CO)OC(C3CO)C(O)C(C(O)O3)NC(C)=O)COC(C(O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N
COLLISIONENERGY: 40.0
FORMULA: C50H85NO41
RETENTIONTIME: 13.96
IONMODE: Positive
Links: MassBank FU000143; CHEMSPIDER 24606120; KEGG G00464; OligosaccharideDataBase man 535404; OligosaccharideDataBase2D map1 ODS=0.35 Amide=7.70;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 21
325.2	67
370.5	515
371.2	999
372.1	133
532	49
532.7	284
533.5	227
534.1	53
648.8	64
694.2	58
695	77
856.4	42
857.2	95
1018.1	65
1019	162
1020.1	125
1181.1	40
1342.2	39
1343.4	76
1505.5	41
1506.5	33

NAME: Man7GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1505.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O2)(C(O)C(OC(O8)C(O)C(C(O)C8CO)O)C(O)C2OCC(C4O)OC(C(O)C4OC(O7)C(C(O)C(C(CO)7)O)OC(C5OC(C6O)OC(CO)C(C6O)O)OC(C(C(O)5)O)CO)OC(C3CO)C(O)C(C(O)O3)NC(C)=O)COC(C(O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H
INCHIKEY: InChIKey=ITDQHOHMUCYEEB-KOIHUFHXSA-N
COLLISIONENERGY: 50.0
FORMULA: C50H85NO41
RETENTIONTIME: 14.044
IONMODE: Positive
Links: MassBank FU000144; CHEMSPIDER 24606120; KEGG G00464; OligosaccharideDataBase man 535404; OligosaccharideDataBase2D map1 ODS=0.35 Amide=7.70;
Comment: PrecursorMz=1505.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 13
324.8	58
353.8	37
370.1	41
370.7	999
371.5	277
372.4	92
486.9	90
532.6	120
533.3	341
534.3	59
694.5	63
695.7	33
856.2	38

NAME: Man8GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(COC(O8)C(O)C(C(C(COC(C9O)OC(CO)C(C9O)O)8)O)OC(C(OC(C(O)7)OC(CO)C(O)C7O)6)OC(CO)C(O)C(O)6)2)C(C(O)C(OC(O3)C(OC(O5)C(C(O)C(C(CO)5)O)OC(O4)C(C(C(C(CO)4)O)O)O)C(O)C(O)C3CO)C(O)2)OC(C1O)C(CO)OC(O)C(NC(C)=O)1
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N
COLLISIONENERGY: 30.0
FORMULA: C56H95NO46
RETENTIONTIME: 35.106
IONMODE: Positive
Links: MassBank FU000145; CHEMSPIDER 24606121; KEGG G00524; OligosaccharideDataBase man 532696; OligosaccharideDataBase2D map1 ODS=0.36 Amide=8.40;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 16
370.7	208
371.4	64
533.2	61
857.3	34
1018.5	51
1019.5	68
1181.7	52
1343.7	58
1504.1	84
1505.3	74
1665	189
1665.9	694
1666.5	93
1667.2	999
1668	390
1668.9	111

NAME: Man8GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(COC(O8)C(O)C(C(C(COC(C9O)OC(CO)C(C9O)O)8)O)OC(C(OC(C(O)7)OC(CO)C(O)C7O)6)OC(CO)C(O)C(O)6)2)C(C(O)C(OC(O3)C(OC(O5)C(C(O)C(C(CO)5)O)OC(O4)C(C(C(C(CO)4)O)O)O)C(O)C(O)C3CO)C(O)2)OC(C1O)C(CO)OC(O)C(NC(C)=O)1
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N
COLLISIONENERGY: 40.0
FORMULA: C56H95NO46
RETENTIONTIME: 35.148
IONMODE: Positive
Links: MassBank FU000146; CHEMSPIDER 24606121; KEGG G00524; OligosaccharideDataBase man 532696; OligosaccharideDataBase2D map1 ODS=0.36 Amide=8.40;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 26
325.2	59
370.4	278
371	999
371.7	90
532.2	96
532.9	500
533.7	87
694.2	42
695	119
856.9	61
857.7	67
1018.3	166
1019.5	221
1020.4	41
1180.6	88
1181.5	129
1182.5	49
1342	44
1342.8	68
1343.8	74
1504.5	62
1505.4	73
1665.4	61
1666.3	201
1667.5	138
1668.5	99

NAME: Man8GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(COC(O8)C(O)C(C(C(COC(C9O)OC(CO)C(C9O)O)8)O)OC(C(OC(C(O)7)OC(CO)C(O)C7O)6)OC(CO)C(O)C(O)6)2)C(C(O)C(OC(O3)C(OC(O5)C(C(O)C(C(CO)5)O)OC(O4)C(C(C(C(CO)4)O)O)O)C(O)C(O)C3CO)C(O)2)OC(C1O)C(CO)OC(O)C(NC(C)=O)1
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N
COLLISIONENERGY: 50.0
FORMULA: C56H95NO46
RETENTIONTIME: 35.215
IONMODE: Positive
Links: MassBank FU000147; CHEMSPIDER 24606121; KEGG G00524; OligosaccharideDataBase man 532696; OligosaccharideDataBase2D map1 ODS=0.36 Amide=8.40;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 12
324.9	93
370.5	378
371.2	999
371.9	131
372.5	55
487.1	41
532.8	344
533.5	172
694.3	80
695.1	63
856.2	46
1019	47

NAME: Man8GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(COC(O8)C(O)C(C(C(COC(C9O)OC(CO)C(C9O)O)8)O)OC(C(OC(C(O)7)OC(CO)C(O)C7O)6)OC(CO)C(O)C(O)6)2)C(C(O)C(OC(O3)C(OC(O5)C(C(O)C(C(CO)5)O)OC(O4)C(C(C(C(CO)4)O)O)O)C(O)C(O)C3CO)C(O)2)OC(C1O)C(CO)OC(O)C(NC(C)=O)1
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N
COLLISIONENERGY: 30.0
FORMULA: C56H95NO46
RETENTIONTIME: 14.301
IONMODE: Positive
Links: MassBank FU000148; CHEMSPIDER 24606121; KEGG G00524; OligosaccharideDataBase man 532696; OligosaccharideDataBase2D map1 ODS=0.36 Amide=8.40;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 23
370.6	245
371.4	64
480.8	63
532.5	57
533.5	104
694.6	44
1019	116
1019.8	107
1090.7	51
1180.3	46
1181.4	85
1182.7	54
1300.2	46
1343.7	141
1504.1	76
1506	49
1614	55
1664.9	45
1665.5	560
1666.6	999
1667.6	966
1668.3	239
1668.9	48

NAME: Man8GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(COC(O8)C(O)C(C(C(COC(C9O)OC(CO)C(C9O)O)8)O)OC(C(OC(C(O)7)OC(CO)C(O)C7O)6)OC(CO)C(O)C(O)6)2)C(C(O)C(OC(O3)C(OC(O5)C(C(O)C(C(CO)5)O)OC(O4)C(C(C(C(CO)4)O)O)O)C(O)C(O)C3CO)C(O)2)OC(C1O)C(CO)OC(O)C(NC(C)=O)1
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N
COLLISIONENERGY: 40.0
FORMULA: C56H95NO46
RETENTIONTIME: 14.419
IONMODE: Positive
Links: MassBank FU000149; CHEMSPIDER 24606121; KEGG G00524; OligosaccharideDataBase man 532696; OligosaccharideDataBase2D map1 ODS=0.36 Amide=8.40;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 18
370.3	228
370.9	999
371.6	71
532.4	97
533.1	398
694.6	103
695.5	110
857.8	58
1018.6	93
1020	106
1180.4	129
1181.5	81
1342.4	50
1503.7	77
1665.8	294
1666.6	193
1667.7	209
1668.8	103

NAME: Man8GlcNAc-III; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(COC(O8)C(O)C(C(C(COC(C9O)OC(CO)C(C9O)O)8)O)OC(C(OC(C(O)7)OC(CO)C(O)C7O)6)OC(CO)C(O)C(O)6)2)C(C(O)C(OC(O3)C(OC(O5)C(C(O)C(C(CO)5)O)OC(O4)C(C(C(C(CO)4)O)O)O)C(O)C(O)C3CO)C(O)2)OC(C1O)C(CO)OC(O)C(NC(C)=O)1
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=KJAYXCCGPDNITQ-MDNXHJKSSA-N
COLLISIONENERGY: 50.0
FORMULA: C56H95NO46
RETENTIONTIME: 14.36
IONMODE: Positive
Links: MassBank FU000150; CHEMSPIDER 24606121; KEGG G00524; OligosaccharideDataBase man 532696; OligosaccharideDataBase2D map1 ODS=0.36 Amide=8.40;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 15
325.3	103
326	55
370.2	93
370.9	999
371.6	170
372.4	80
488	62
532.4	183
533.4	318
695.2	52
695.9	62
857.3	59
1019.9	43
1267.4	94
1666.5	80

NAME: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=LQDFTCZNRPNLNW-YPMFQPMPSA-N
COLLISIONENERGY: 30.0
FORMULA: C56H95NO46
RETENTIONTIME: 36.066
IONMODE: Positive
Links: MassBank FU000151; CHEMSPIDER 24606122; KEGG G00621; OligosaccharideDataBase man 533186; OligosaccharideDataBase2D map1 ODS=0.31 Amide=8.55;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 17
370.2	24
371	90
371.6	22
532.8	23
856.6	42
857.5	74
1342.2	42
1343.1	83
1344	33
1504.5	40
1505.3	29
1665.2	210
1666	505
1666.9	999
1667.5	42
1668	573
1668.8	101

NAME: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=LQDFTCZNRPNLNW-YPMFQPMPSA-N
COLLISIONENERGY: 40.0
FORMULA: C56H95NO46
RETENTIONTIME: 35.78
IONMODE: Positive
Links: MassBank FU000152; CHEMSPIDER 24606122; KEGG G00621; OligosaccharideDataBase man 533186; OligosaccharideDataBase2D map1 ODS=0.31 Amide=8.55;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 26
325.4	91
370.2	179
371	999
371.8	77
532.2	202
533	484
533.7	61
694.3	58
695.1	113
856.2	117
857	350
857.8	136
1018.3	92
1019.5	157
1180.3	59
1181.6	76
1342.4	86
1343.8	108
1503.2	96
1504.5	65
1505.5	72
1665.2	105
1666.1	161
1667	239
1667.8	154
1668.6	58

NAME: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=LQDFTCZNRPNLNW-YPMFQPMPSA-N
COLLISIONENERGY: 50.0
FORMULA: C56H95NO46
RETENTIONTIME: 35.771
IONMODE: Positive
Links: MassBank FU000153; CHEMSPIDER 24606122; KEGG G00621; OligosaccharideDataBase man 533186; OligosaccharideDataBase2D map1 ODS=0.31 Amide=8.55;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 10
325	83
370.4	89
371	999
371.7	232
532.4	101
533.1	263
694.2	53
695.1	94
856.4	58
857.2	123

NAME: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=LQDFTCZNRPNLNW-YPMFQPMPSA-N
COLLISIONENERGY: 30.0
FORMULA: C56H95NO46
RETENTIONTIME: 12.456
IONMODE: Positive
Links: MassBank FU000154; CHEMSPIDER 24606122; KEGG G00621; OligosaccharideDataBase man 533186; OligosaccharideDataBase2D map1 ODS=0.31 Amide=8.55;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 18
370.5	85
371.2	121
482.1	45
856.7	174
1180.2	47
1181.3	44
1195.5	45
1342.3	58
1343.8	79
1497.4	41
1503.8	54
1505.2	76
1665.2	306
1666	576
1666.8	148
1667.5	999
1668.3	297
1668.9	166

NAME: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=LQDFTCZNRPNLNW-YPMFQPMPSA-N
COLLISIONENERGY: 40.0
FORMULA: C56H95NO46
RETENTIONTIME: 12.321
IONMODE: Positive
Links: MassBank FU000155; CHEMSPIDER 24606122; KEGG G00621; OligosaccharideDataBase man 533186; OligosaccharideDataBase2D map1 ODS=0.31 Amide=8.55;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 28
324.4	64
325.2	117
370.5	372
371.3	999
372	86
486.3	110
487.6	46
533	341
533.6	62
695	65
695.9	63
839.9	43
856.6	380
857.4	92
894.8	44
1018.7	82
1180.1	44
1180.9	43
1302.9	48
1342.9	97
1343.7	68
1504.5	42
1665.3	135
1666	41
1666.6	187
1667.5	182
1668.3	49
1669	137

NAME: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=LQDFTCZNRPNLNW-YPMFQPMPSA-N
COLLISIONENERGY: 50.0
FORMULA: C56H95NO46
RETENTIONTIME: 12.414
IONMODE: Positive
Links: MassBank FU000156; CHEMSPIDER 24606122; KEGG G00621; OligosaccharideDataBase man 533186; OligosaccharideDataBase2D map1 ODS=0.31 Amide=8.55;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 9
370.8	999
371.7	307
372.5	67
532.8	308
533.5	103
534.4	50
695.6	54
856.4	76
857.4	117

NAME: Man8GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(C(OC(C2OCC(O4)C(C(C(C4OCC(C5O)OC(OC(C(O)9)C(OC(O)C(NC(C)=O)9)CO)C(C5OC(C6OC(C7OC(C8O)OC(C(C8O)O)CO)OC(CO)C(C7O)O)OC(C(C6O)O)CO)O)O)OC(O3)C(C(O)C(C(CO)3)O)O)O)C(C(C(O2)CO)O)O)OC(CO)1)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=FJKCEKRHXRNRNK-YPMFQPMPSA-N
COLLISIONENERGY: 30.0
FORMULA: C56H95NO46
RETENTIONTIME: 36.698
IONMODE: Positive
Links: MassBank FU000157; CHEMSPIDER 24606123; KEGG G00364; OligosaccharideDataBase man 533534; OligosaccharideDataBase2D map1 ODS=0.29 Amide=8.73;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 24
370.8	183
371.5	67
532.8	69
533.5	52
695.5	27
857.7	31
1018.2	87
1019.3	147
1020.5	46
1180.7	33
1182	34
1341.9	40
1343.3	47
1503.2	24
1503.9	66
1504.7	52
1505.5	78
1506.3	31
1665	183
1665.8	691
1666.6	458
1667.5	999
1668.3	279
1669.1	78

NAME: Man8GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(C(OC(C2OCC(O4)C(C(C(C4OCC(C5O)OC(OC(C(O)9)C(OC(O)C(NC(C)=O)9)CO)C(C5OC(C6OC(C7OC(C8O)OC(C(C8O)O)CO)OC(CO)C(C7O)O)OC(C(C6O)O)CO)O)O)OC(O3)C(C(O)C(C(CO)3)O)O)O)C(C(C(O2)CO)O)O)OC(CO)1)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=FJKCEKRHXRNRNK-YPMFQPMPSA-N
COLLISIONENERGY: 40.0
FORMULA: C56H95NO46
RETENTIONTIME: 36.689
IONMODE: Positive
Links: MassBank FU000158; CHEMSPIDER 24606123; KEGG G00364; OligosaccharideDataBase man 533534; OligosaccharideDataBase2D map1 ODS=0.29 Amide=8.73;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 24
325.1	89
370.4	452
371.1	999
371.9	118
532.8	512
533.6	258
694.7	160
695.5	102
856.3	73
857.2	130
1017.8	81
1018.6	259
1019.7	284
1180	50
1180.9	117
1181.6	130
1342.6	85
1344	88
1504.7	128
1505.7	88
1665.5	58
1666.3	107
1667.2	210
1668.2	91

NAME: Man8GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(C(OC(C2OCC(O4)C(C(C(C4OCC(C5O)OC(OC(C(O)9)C(OC(O)C(NC(C)=O)9)CO)C(C5OC(C6OC(C7OC(C8O)OC(C(C8O)O)CO)OC(CO)C(C7O)O)OC(C(C6O)O)CO)O)O)OC(O3)C(C(O)C(C(CO)3)O)O)O)C(C(C(O2)CO)O)O)OC(CO)1)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=FJKCEKRHXRNRNK-YPMFQPMPSA-N
COLLISIONENERGY: 50.0
FORMULA: C56H95NO46
RETENTIONTIME: 36.681
IONMODE: Positive
Links: MassBank FU000159; CHEMSPIDER 24606123; KEGG G00364; OligosaccharideDataBase man 533534; OligosaccharideDataBase2D map1 ODS=0.29 Amide=8.73;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 12
325.1	81
370.4	362
371.1	999
372	88
487	46
532.2	93
533	371
533.7	77
694.3	67
695.3	134
856.5	40
1019.4	51

NAME: Man8GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(C(OC(C2OCC(O4)C(C(C(C4OCC(C5O)OC(OC(C(O)9)C(OC(O)C(NC(C)=O)9)CO)C(C5OC(C6OC(C7OC(C8O)OC(C(C8O)O)CO)OC(CO)C(C7O)O)OC(C(C6O)O)CO)O)O)OC(O3)C(C(O)C(C(CO)3)O)O)O)C(C(C(O2)CO)O)O)OC(CO)1)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=FJKCEKRHXRNRNK-YPMFQPMPSA-N
COLLISIONENERGY: 30.0
FORMULA: C56H95NO46
RETENTIONTIME: 10.611
IONMODE: Positive
Links: MassBank FU000160; CHEMSPIDER 24606123; KEGG G00364; OligosaccharideDataBase man 533534; OligosaccharideDataBase2D map1 ODS=0.29 Amide=8.73;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 26
370.4	100
371.2	295
489.1	28
532.4	77
533.1	154
534.4	21
695	48
856.3	27
1018.4	85
1019.2	130
1020	40
1180.6	39
1181.8	65
1341.4	27
1342.5	27
1343.4	82
1503.9	60
1504.8	110
1505.8	69
1506.7	21
1665	146
1665.7	577
1666.6	730
1667.5	999
1668.3	309
1669.1	129

NAME: Man8GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(C(OC(C2OCC(O4)C(C(C(C4OCC(C5O)OC(OC(C(O)9)C(OC(O)C(NC(C)=O)9)CO)C(C5OC(C6OC(C7OC(C8O)OC(C(C8O)O)CO)OC(CO)C(C7O)O)OC(C(C6O)O)CO)O)O)OC(O3)C(C(O)C(C(CO)3)O)O)O)C(C(C(O2)CO)O)O)OC(CO)1)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=FJKCEKRHXRNRNK-YPMFQPMPSA-N
COLLISIONENERGY: 40.0
FORMULA: C56H95NO46
RETENTIONTIME: 10.653
IONMODE: Positive
Links: MassBank FU000161; CHEMSPIDER 24606123; KEGG G00364; OligosaccharideDataBase man 533534; OligosaccharideDataBase2D map1 ODS=0.29 Amide=8.73;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 21
325.4	73
370.3	134
371	999
371.7	110
532.2	74
533.1	375
533.9	91
695.3	139
857.3	81
1018	82
1018.8	194
1019.9	125
1180.1	49
1181.1	61
1181.9	50
1344	50
1503.9	51
1505.4	96
1665.7	97
1666.6	52
1667.4	133

NAME: Man8GlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(C(OC(C2OCC(O4)C(C(C(C4OCC(C5O)OC(OC(C(O)9)C(OC(O)C(NC(C)=O)9)CO)C(C5OC(C6OC(C7OC(C8O)OC(C(C8O)O)CO)OC(CO)C(C7O)O)OC(C(C6O)O)CO)O)O)OC(O3)C(C(O)C(C(CO)3)O)O)O)C(C(C(O2)CO)O)O)OC(CO)1)O
INCHI: InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H
INCHIKEY: InChIKey=FJKCEKRHXRNRNK-YPMFQPMPSA-N
COLLISIONENERGY: 50.0
FORMULA: C56H95NO46
RETENTIONTIME: 10.594
IONMODE: Positive
Links: MassBank FU000162; CHEMSPIDER 24606123; KEGG G00364; OligosaccharideDataBase man 533534; OligosaccharideDataBase2D map1 ODS=0.29 Amide=8.73;
Comment: PrecursorMz=1667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=50.0 V
Num Peaks: 14
325	69
370.2	191
370.9	999
371.6	124
372.3	49
487	40
532.2	67
533	298
533.8	70
534.5	26
694.3	40
695.2	72
857.7	32
1019.1	21

NAME: ManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)3)C(O)C(C(CO)O3)OC(O1)C(NC(C)=O)C(O)C(OC(O2)C(O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+/m1/s1
INCHIKEY: InChIKey=OCPQLCXSCTTXMX-NOOLRNBNSA-N
COLLISIONENERGY: 10.0
FORMULA: C22H38N2O16
RETENTIONTIME: 6.637
IONMODE: Positive
Links: MassBank FU000163; CHEMSPIDER 9642227; KEGG G00869; OligosaccharideDataBase man 529453; OligosaccharideDataBase2D map6 ODS=1.24 Amide=2.50;
Comment: PrecursorMz=736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 V
Num Peaks: 7
366	50
370.7	12
574.3	12
735	24
735.5	592
736.4	999
737	95

NAME: ManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)3)C(O)C(C(CO)O3)OC(O1)C(NC(C)=O)C(O)C(OC(O2)C(O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+/m1/s1
INCHIKEY: InChIKey=OCPQLCXSCTTXMX-NOOLRNBNSA-N
COLLISIONENERGY: 15.0
FORMULA: C22H38N2O16
RETENTIONTIME: 6.544
IONMODE: Positive
Links: MassBank FU000164; CHEMSPIDER 9642227; KEGG G00869; OligosaccharideDataBase man 529453; OligosaccharideDataBase2D map6 ODS=1.24 Amide=2.50;
Comment: PrecursorMz=736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 12
365.4	77
366	538
366.7	66
370.5	70
371.1	254
573.7	183
574.6	85
689.8	36
690.6	23
735.5	608
736.4	999
737.1	114

NAME: ManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)3)C(O)C(C(CO)O3)OC(O1)C(NC(C)=O)C(O)C(OC(O2)C(O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+/m1/s1
INCHIKEY: InChIKey=OCPQLCXSCTTXMX-NOOLRNBNSA-N
COLLISIONENERGY: 20.0
FORMULA: C22H38N2O16
RETENTIONTIME: 6.679
IONMODE: Positive
Links: MassBank FU000165; CHEMSPIDER 9642227; KEGG G00869; OligosaccharideDataBase man 529453; OligosaccharideDataBase2D map6 ODS=1.24 Amide=2.50;
Comment: PrecursorMz=736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 18
325.1	41
365.4	93
365.9	999
366.6	93
370.4	89
371	540
371.7	42
527.4	54
528.3	62
573.3	62
573.9	213
574.7	76
689.5	35
690.5	27
735.1	22
735.7	166
736.5	112
737.1	22

NAME: Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1060.8
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C(O)1)C(O)C(OC(C2O)C(C(OC(C5CO)C(C(C(O5)OC(C4CO)C(C(NC(C)=O)C(O4)O)O)NC(C)=O)O)OC2COC(O3)C(C(C(O)C(CO)3)O)O)O)OC1CO
INCHI: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1
INCHIKEY: InChIKey=ZTOKCBJDEGPICW-GWPISINRSA-N
COLLISIONENERGY: 20.0
FORMULA: C34H58N2O26
RETENTIONTIME: 14.682
IONMODE: Positive
Links: MassBank FU000166; CHEMSPIDER 4450981; KEGG G00311; OligosaccharideDataBase man 528933; OligosaccharideDataBase2D map5 ODS=0.98 Amide=4.52;
Comment: PrecursorMz=1060.8, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 27
324.8	11
365.1	20
365.9	44
366.7	12
370	17
370.6	214
371.3	62
527	37
527.8	56
573.2	56
574.1	40
574.9	10
688.8	149
689.7	344
690.6	68
734.7	15
735.6	31
896.1	18
896.8	100
897.7	128
898.6	64
899.3	11
1057.8	25
1058.4	343
1059.2	999
1060.1	718
1061	263

NAME: Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1060.8
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C(O)1)C(O)C(OC(C2O)C(C(OC(C5CO)C(C(C(O5)OC(C4CO)C(C(NC(C)=O)C(O4)O)O)NC(C)=O)O)OC2COC(O3)C(C(C(O)C(CO)3)O)O)O)OC1CO
INCHI: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1
INCHIKEY: InChIKey=ZTOKCBJDEGPICW-GWPISINRSA-N
COLLISIONENERGY: 25.0
FORMULA: C34H58N2O26
RETENTIONTIME: 14.741
IONMODE: Positive
Links: MassBank FU000167; CHEMSPIDER 4450981; KEGG G00311; OligosaccharideDataBase man 528933; OligosaccharideDataBase2D map5 ODS=0.98 Amide=4.52;
Comment: PrecursorMz=1060.8, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 40
324.1	10
324.8	59
365	60
365.7	236
366.5	33
370.1	168
370.7	921
371.5	180
372.3	17
486.1	12
487	17
509.4	10
526.9	117
527.7	369
528.6	88
532.3	14
572.5	16
573.1	295
574	244
574.9	55
688.7	500
689.6	999
690.3	274
691	92
734.7	67
735.7	120
736.7	58
851.2	18
852	16
896.6	155
897.1	33
897.7	342
898.7	115
899.4	27
1013.4	14
1058.2	156
1059.1	360
1059.9	649
1060.8	210
1061.4	22

NAME: Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1060.8
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C(O)1)C(O)C(OC(C2O)C(C(OC(C5CO)C(C(C(O5)OC(C4CO)C(C(NC(C)=O)C(O4)O)O)NC(C)=O)O)OC2COC(O3)C(C(C(O)C(CO)3)O)O)O)OC1CO
INCHI: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1
INCHIKEY: InChIKey=ZTOKCBJDEGPICW-GWPISINRSA-N
COLLISIONENERGY: 30.0
FORMULA: C34H58N2O26
RETENTIONTIME: 14.648
IONMODE: Positive
Links: MassBank FU000168; CHEMSPIDER 4450981; KEGG G00311; OligosaccharideDataBase man 528933; OligosaccharideDataBase2D map5 ODS=0.98 Amide=4.52;
Comment: PrecursorMz=1060.8, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 37
324.7	116
325.5	22
365	65
365.7	297
366.3	70
367.1	20
370.1	183
370.7	999
371.5	142
372.1	52
486.7	27
509.6	17
526.7	82
527.3	446
528.1	202
528.8	51
532.6	11
572.9	192
573.8	351
574.8	67
671.2	10
688.8	235
689.6	498
690.3	198
691.1	64
734.3	11
735	51
735.8	79
736.7	39
851.7	14
896.8	64
897.7	78
898.6	43
1058.6	19
1059.4	58
1060.2	36
1061.1	16

NAME: Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1207
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C6O)C(O)C(C(O6)COC(C5O)OC(C(C(O)5)O)C)OC(C4NC(C)=O)OC(CO)C(C4O)OC(C2O)OC(C(C2OC(O3)C(O)C(C(C3CO)O)O)O)COC(O1)C(C(O)C(O)C1CO)O)C(C)=O
INCHI: InChI=1S/C40H68N2O30/c1-9-19(48)25(54)28(57)37(64-9)63-8-16-33(23(52)17(35(61)65-16)41-10(2)46)70-36-18(42-11(3)47)24(53)32(14(6-45)68-36)71-40-31(60)34(72-39-30(59)27(56)21(50)13(5-44)67-39)22(51)15(69-40)7-62-38-29(58)26(55)20(49)12(4-43)66-38/h9,12-40,43-45,48-61H,4-8H2,1-3H3,(H,41,46)(H,42,47)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1
INCHIKEY: InChIKey=MBJUDFCXTUSNFA-IZVGJLGTSA-N
COLLISIONENERGY: 25.0
FORMULA: C40H68N2O30
RETENTIONTIME: 17.077
IONMODE: Positive
Links: MassBank FU000169; CHEMSPIDER 24606124; KEGG G00286; OligosaccharideDataBase com 507141; OligosaccharideDataBase2D map6 ODS=1.41 Amide=4.95;
Comment: PrecursorMz=1207, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 52
325.6	29
365.3	21
366	29
370.3	22
371	150
371.7	31
471.1	13
516.6	135
517.3	86
518.1	45
518.8	13
527.5	35
528.3	57
529.1	16
573.2	12
573.9	22
574.6	40
575.8	11
688.9	12
689.5	192
690.4	429
691	50
691.7	126
720	21
735.8	17
736.6	12
835.3	37
836.4	63
837.2	35
838.1	12
883.1	21
897.2	12
898	43
899.1	57
900	21
956.7	28
1043.4	36
1044.1	18
1044.7	97
1046.1	66
1059.5	12
1060.3	130
1061.4	118
1062.2	24
1158.4	12
1160.1	10
1204.7	34
1205.3	255
1206.1	655
1207	999
1208	390
1208.7	49

NAME: Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1207
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C6O)C(O)C(C(O6)COC(C5O)OC(C(C(O)5)O)C)OC(C4NC(C)=O)OC(CO)C(C4O)OC(C2O)OC(C(C2OC(O3)C(O)C(C(C3CO)O)O)O)COC(O1)C(C(O)C(O)C1CO)O)C(C)=O
INCHI: InChI=1S/C40H68N2O30/c1-9-19(48)25(54)28(57)37(64-9)63-8-16-33(23(52)17(35(61)65-16)41-10(2)46)70-36-18(42-11(3)47)24(53)32(14(6-45)68-36)71-40-31(60)34(72-39-30(59)27(56)21(50)13(5-44)67-39)22(51)15(69-40)7-62-38-29(58)26(55)20(49)12(4-43)66-38/h9,12-40,43-45,48-61H,4-8H2,1-3H3,(H,41,46)(H,42,47)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1
INCHIKEY: InChIKey=MBJUDFCXTUSNFA-IZVGJLGTSA-N
COLLISIONENERGY: 30.0
FORMULA: C40H68N2O30
RETENTIONTIME: 17.161
IONMODE: Positive
Links: MassBank FU000170; CHEMSPIDER 24606124; KEGG G00286; OligosaccharideDataBase com 507141; OligosaccharideDataBase2D map6 ODS=1.41 Amide=4.95;
Comment: PrecursorMz=1207, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 44
325.2	118
365.6	219
366.4	246
367.3	34
370.9	540
371.7	331
372.6	31
516.8	124
517.7	153
518.6	51
527.4	62
528.1	236
528.8	51
573.3	36
573.9	188
574.7	190
674.4	40
689.5	554
690.5	999
691.2	419
692	35
719.3	32
720	35
720.8	33
735.6	40
736.3	93
737.1	57
835.1	65
836.1	90
836.9	167
898	157
898.7	43
899.3	148
1043.2	34
1044.1	68
1045.6	74
1060	124
1061.2	187
1062	60
1205	87
1205.8	215
1206.4	36
1207.1	348
1208	143

NAME: Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1207
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C6O)C(O)C(C(O6)COC(C5O)OC(C(C(O)5)O)C)OC(C4NC(C)=O)OC(CO)C(C4O)OC(C2O)OC(C(C2OC(O3)C(O)C(C(C3CO)O)O)O)COC(O1)C(C(O)C(O)C1CO)O)C(C)=O
INCHI: InChI=1S/C40H68N2O30/c1-9-19(48)25(54)28(57)37(64-9)63-8-16-33(23(52)17(35(61)65-16)41-10(2)46)70-36-18(42-11(3)47)24(53)32(14(6-45)68-36)71-40-31(60)34(72-39-30(59)27(56)21(50)13(5-44)67-39)22(51)15(69-40)7-62-38-29(58)26(55)20(49)12(4-43)66-38/h9,12-40,43-45,48-61H,4-8H2,1-3H3,(H,41,46)(H,42,47)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1
INCHIKEY: InChIKey=MBJUDFCXTUSNFA-IZVGJLGTSA-N
COLLISIONENERGY: 35.0
FORMULA: C40H68N2O30
RETENTIONTIME: 17.144
IONMODE: Positive
Links: MassBank FU000171; CHEMSPIDER 24606124; KEGG G00286; OligosaccharideDataBase com 507141; OligosaccharideDataBase2D map6 ODS=1.41 Amide=4.95;
Comment: PrecursorMz=1207, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 47
314.1	36
325.3	175
365.5	162
366.4	687
367.2	57
370.8	999
371.8	649
372.6	71
487	40
516.9	206
517.8	203
527.5	95
528.2	424
529	235
534.3	33
572.9	50
573.7	422
574.5	635
575.7	144
671.5	31
673.6	56
674.6	70
689.1	115
689.7	525
690.5	995
691.3	432
691.9	84
719.6	49
722.1	32
736.2	54
737	204
737.7	61
835.5	62
836.4	123
837.3	134
863.1	38
881.9	38
884.1	33
897.5	110
898.4	156
899.4	182
900	30
1043.7	46
1060.3	72
1061.5	61
1206.2	41
1207.2	66

NAME: GlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C6O)(C(OC(C6NC(C)=O)OC(C5O)C(OC(C5NC(C)=O)O)CO)CO)OC(O2)C(C(C(C(COC(C3OC(O4)C(NC(C)=O)C(C(C4CO)O)O)OC(C(C(O)3)O)CO)2)O)OC(C1O)OC(C(C1O)O)CO)O
INCHI: InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(16(7-49)67-37(19)65)73-39-21(45-12(3)53)28(60)34(17(8-50)71-39)74-41-32(64)35(75-40-31(63)29(61)23(55)14(5-47)69-40)25(57)18(72-41)9-66-42-36(30(62)24(56)15(6-48)70-42)76-38-20(44-11(2)52)26(58)22(54)13(4-46)68-38/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+/m1/s1
INCHIKEY: InChIKey=VUYBSSUZZPSMQS-QDEQFOCJSA-N
COLLISIONENERGY: 20.0
FORMULA: C42H71N3O31
RETENTIONTIME: 18.243
IONMODE: Positive
Links: MassBank FU000172; CHEMSPIDER 24606125; KEGG G00779; OligosaccharideDataBase com 506904; OligosaccharideDataBase2D map5 ODS=0.96 Amide=5.08;
Comment: PrecursorMz=1264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 25
365.5	40
372.4	22
528	31
573	22
688.9	57
689.7	88
690.6	56
852	21
891.1	37
891.7	125
892.9	72
896.5	25
898.2	67
1057.9	27
1058.7	200
1059.7	230
1060.3	55
1061.2	187
1083.6	22
1100.6	25
1261	380
1261.8	997
1262.7	999
1263.7	805
1264.4	79

NAME: GlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C6O)(C(OC(C6NC(C)=O)OC(C5O)C(OC(C5NC(C)=O)O)CO)CO)OC(O2)C(C(C(C(COC(C3OC(O4)C(NC(C)=O)C(C(C4CO)O)O)OC(C(C(O)3)O)CO)2)O)OC(C1O)OC(C(C1O)O)CO)O
INCHI: InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(16(7-49)67-37(19)65)73-39-21(45-12(3)53)28(60)34(17(8-50)71-39)74-41-32(64)35(75-40-31(63)29(61)23(55)14(5-47)69-40)25(57)18(72-41)9-66-42-36(30(62)24(56)15(6-48)70-42)76-38-20(44-11(2)52)26(58)22(54)13(4-46)68-38/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+/m1/s1
INCHIKEY: InChIKey=VUYBSSUZZPSMQS-QDEQFOCJSA-N
COLLISIONENERGY: 25.0
FORMULA: C42H71N3O31
RETENTIONTIME: 18.26
IONMODE: Positive
Links: MassBank FU000173; CHEMSPIDER 24606125; KEGG G00779; OligosaccharideDataBase com 506904; OligosaccharideDataBase2D map5 ODS=0.96 Amide=5.08;
Comment: PrecursorMz=1264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 61
325.4	61
366.2	59
367.2	42
370.2	207
370.9	111
526.9	127
527.9	312
528.7	43
573.6	71
574.4	100
575	32
611.6	46
628.1	37
671.4	40
688.8	296
689.7	240
690.3	78
691.1	43
708.2	51
734.5	65
735.4	80
736.3	90
751.9	54
891.2	117
892.1	482
893.1	272
894.3	131
896.5	222
897.2	74
897.9	378
898.8	213
1011.6	45
1012.3	42
1013.4	37
1021	51
1057.8	69
1058.6	365
1059.3	800
1060.2	430
1060.9	655
1061.5	48
1070.3	39
1097.6	48
1100.7	53
1101.4	33
1115.2	56
1118.4	57
1153	32
1158.2	59
1172.7	59
1192.5	33
1201.1	36
1225.5	61
1244.5	42
1252.5	43
1260.6	66
1261.2	304
1262.1	999
1262.8	218
1263.5	856
1264.2	206

NAME: GlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1264
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C6O)(C(OC(C6NC(C)=O)OC(C5O)C(OC(C5NC(C)=O)O)CO)CO)OC(O2)C(C(C(C(COC(C3OC(O4)C(NC(C)=O)C(C(C4CO)O)O)OC(C(C(O)3)O)CO)2)O)OC(C1O)OC(C(C1O)O)CO)O
INCHI: InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(16(7-49)67-37(19)65)73-39-21(45-12(3)53)28(60)34(17(8-50)71-39)74-41-32(64)35(75-40-31(63)29(61)23(55)14(5-47)69-40)25(57)18(72-41)9-66-42-36(30(62)24(56)15(6-48)70-42)76-38-20(44-11(2)52)26(58)22(54)13(4-46)68-38/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+/m1/s1
INCHIKEY: InChIKey=VUYBSSUZZPSMQS-QDEQFOCJSA-N
COLLISIONENERGY: 30.0
FORMULA: C42H71N3O31
RETENTIONTIME: 18.125
IONMODE: Positive
Links: MassBank FU000174; CHEMSPIDER 24606125; KEGG G00779; OligosaccharideDataBase com 506904; OligosaccharideDataBase2D map5 ODS=0.96 Amide=5.08;
Comment: PrecursorMz=1264, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 59
325.9	84
365.3	853
366.1	411
370.2	598
371.1	960
372	134
372.5	60
469.2	81
527.4	726
528.2	306
528.9	147
531.8	57
572.6	109
573.5	388
574.2	366
649	65
649.7	74
671	70
688.7	709
689.4	270
690	720
690.9	63
695.2	105
734.7	197
735.8	230
736.6	82
737.3	188
793.5	78
850.8	60
891.3	161
891.9	701
892.7	418
893.3	79
893.8	293
896.7	444
897.8	333
898.6	586
926.8	86
936.1	64
1014.9	56
1017.3	197
1058.5	233
1059.4	999
1060.1	171
1060.8	385
1061.9	60
1077.1	53
1092.6	55
1096.6	73
1100.7	85
1102.3	54
1106.9	70
1120	52
1120.9	102
1250.1	91
1261.1	70
1261.9	114
1262.7	322
1264.1	99

NAME: GalGlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1426
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(OC(C7O)OC(CO)C(C(O)7)O)1)(CO)OC(OC(C2OCC(O3)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C3OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(CO)4)C(C(NC(C)=O)C(O)O4)O)O)C(C(O)C(CO)O2)O)C(NC(C)=O)C1O
INCHI: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1
INCHIKEY: InChIKey=OGFVOAQTTIHERB-ITFZWLBUSA-N
COLLISIONENERGY: 20
FORMULA: C48H81N3O36
RETENTIONTIME: 23.494
IONMODE: Positive
Links: MassBank FU000175; CHEMSPIDER 24606126; KEGG G00735; OligosaccharideDataBase com 511639; OligosaccharideDataBase2D map4 ODS=0.90 Amide=5.90;
Comment: PrecursorMz=1426, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20 V
Num Peaks: 23
365.2	12
365.8	58
371.1	13
527.3	12
689.3	14
690.3	10
897.1	12
897.7	42
898.7	10
1053.6	32
1054.5	63
1055.4	39
1058.1	24
1058.9	130
1059.9	167
1060.6	83
1061.3	33
1422.7	268
1423.6	703
1424.5	999
1425.4	716
1426.1	249
1426.8	22

NAME: GalGlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1426
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(OC(C7O)OC(CO)C(C(O)7)O)1)(CO)OC(OC(C2OCC(O3)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C3OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(CO)4)C(C(NC(C)=O)C(O)O4)O)O)C(C(O)C(CO)O2)O)C(NC(C)=O)C1O
INCHI: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1
INCHIKEY: InChIKey=OGFVOAQTTIHERB-ITFZWLBUSA-N
COLLISIONENERGY: 25
FORMULA: C48H81N3O36
RETENTIONTIME: 23.485
IONMODE: Positive
Links: MassBank FU000176; CHEMSPIDER 24606126; KEGG G00735; OligosaccharideDataBase com 511639; OligosaccharideDataBase2D map4 ODS=0.90 Amide=5.90;
Comment: PrecursorMz=1426, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 V
Num Peaks: 41
365.1	65
365.8	131
366.7	14
370.4	20
371.3	35
526.9	18
527.7	58
572.9	12
573.7	33
688.8	39
689.4	12
689.9	47
691.5	10
735.2	13
852	10
896	13
897	72
898.1	79
899.2	17
1052.8	33
1053.6	121
1054.2	18
1054.7	260
1055.4	53
1056.1	39
1057.7	10
1058.3	176
1059.2	429
1060.2	637
1061.1	160
1061.8	10
1261.8	19
1263.3	20
1389.5	11
1422.2	35
1422.8	269
1423.6	869
1424.2	194
1424.8	999
1425.7	618
1426.4	86

NAME: GalGlcNAcMan3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1426
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(OC(C7O)OC(CO)C(C(O)7)O)1)(CO)OC(OC(C2OCC(O3)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C3OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(CO)4)C(C(NC(C)=O)C(O)O4)O)O)C(C(O)C(CO)O2)O)C(NC(C)=O)C1O
INCHI: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1
INCHIKEY: InChIKey=OGFVOAQTTIHERB-ITFZWLBUSA-N
COLLISIONENERGY: 35
FORMULA: C48H81N3O36
RETENTIONTIME: 23.553
IONMODE: Positive
Links: MassBank FU000177; CHEMSPIDER 24606126; KEGG G00735; OligosaccharideDataBase com 511639; OligosaccharideDataBase2D map4 ODS=0.90 Amide=5.90;
Comment: PrecursorMz=1426, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 V
Num Peaks: 52
325	32
365.1	253
365.8	999
366.6	121
370	40
370.6	241
371.3	70
372.1	17
509.7	19
526.9	98
527.8	214
528.6	54
529.3	11
573.1	117
573.9	176
574.9	29
688.8	177
689.6	296
690.2	82
691.1	76
694.4	21
734.6	14
735.5	35
736.2	67
737.3	11
851.1	12
851.9	19
869.1	15
891.9	42
892.7	13
893.7	11
896.4	80
897	17
897.6	221
898.4	94
899.1	37
1013	32
1053.4	89
1054.2	81
1055	209
1055.8	94
1058.1	99
1058.9	339
1059.8	473
1060.7	290
1061.4	65
1154.2	11
1262.2	11
1423.5	55
1424.3	50
1425	30
1425.7	64

NAME: GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1426
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(C(O)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(O6)C(C(C(O)C(CO)6)O)O)O)C1OC(C(O)3)C(C(OC(OC(C(O)5)C(OC(C5NC(C)=O)OC(C4CO)C(O)C(NC(C)=O)C(O4)O)CO)3)COC(O2)C(O)C(O)C(O)C(CO)2)O)O
INCHI: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1
INCHIKEY: InChIKey=XAQRHAPNJNVSNV-ITWWESPWSA-N
COLLISIONENERGY: 20
FORMULA: C48H81N3O36
RETENTIONTIME: 24.126
IONMODE: Positive
Links: MassBank FU000178; CHEMSPIDER 24606127; KEGG G00412; OligosaccharideDataBase hyb 1139564; OligosaccharideDataBase2D map4 ODS=0.86 Amide=6.13;
Comment: PrecursorMz=1426, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20 V
Num Peaks: 32
364.5	11
365.1	41
365.9	30
370.4	11
371.2	17
526.9	15
573.3	15
574.4	33
689.1	16
734.7	13
897.1	43
898	72
898.8	12
1053.2	18
1054	55
1054.9	23
1057.4	12
1058.5	55
1059.3	169
1060	36
1060.7	106
1061.3	18
1261.7	40
1263.1	24
1378.4	11
1422.4	47
1423.1	505
1423.9	999
1424.8	841
1425.7	597
1426.3	48
1426.9	12

NAME: GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1426
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(C(O)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(O6)C(C(C(O)C(CO)6)O)O)O)C1OC(C(O)3)C(C(OC(OC(C(O)5)C(OC(C5NC(C)=O)OC(C4CO)C(O)C(NC(C)=O)C(O4)O)CO)3)COC(O2)C(O)C(O)C(O)C(CO)2)O)O
INCHI: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1
INCHIKEY: InChIKey=XAQRHAPNJNVSNV-ITWWESPWSA-N
COLLISIONENERGY: 25
FORMULA: C48H81N3O36
RETENTIONTIME: 24.218
IONMODE: Positive
Links: MassBank FU000179; CHEMSPIDER 24606127; KEGG G00412; OligosaccharideDataBase hyb 1139564; OligosaccharideDataBase2D map4 ODS=0.86 Amide=6.13;
Comment: PrecursorMz=1426, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 V
Num Peaks: 40
365.2	67
365.8	308
366.5	73
367.2	37
370.1	64
371	48
527	38
527.8	24
529	41
573.9	39
574.5	25
688.9	49
689.9	99
734.5	25
735.5	30
736.1	64
891.9	24
892.8	21
896.7	81
897.5	109
898.1	182
898.9	57
1052.9	26
1053.8	219
1054.8	173
1055.5	27
1056.4	25
1057.9	78
1058.5	157
1059.3	368
1060.1	397
1061.1	144
1262.5	65
1263.6	115
1422.7	363
1423.6	854
1424.2	434
1424.9	999
1425.8	494
1426.4	59

NAME: GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1426
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O)C(O1)C(C(O)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(O6)C(C(C(O)C(CO)6)O)O)O)C1OC(C(O)3)C(C(OC(OC(C(O)5)C(OC(C5NC(C)=O)OC(C4CO)C(O)C(NC(C)=O)C(O4)O)CO)3)COC(O2)C(O)C(O)C(O)C(CO)2)O)O
INCHI: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1
INCHIKEY: InChIKey=XAQRHAPNJNVSNV-ITWWESPWSA-N
COLLISIONENERGY: 35
FORMULA: C48H81N3O36
RETENTIONTIME: 24.159
IONMODE: Positive
Links: MassBank FU000180; CHEMSPIDER 24606127; KEGG G00412; OligosaccharideDataBase hyb 1139564; OligosaccharideDataBase2D map4 ODS=0.86 Amide=6.13;
Comment: PrecursorMz=1426, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 V
Num Peaks: 48
324.6	32
365.3	999
366.2	955
367.3	151
370.2	227
370.9	688
371.7	87
527.2	246
527.9	207
528.8	108
572.8	270
573.4	59
574.1	314
574.8	107
648.1	71
688.9	51
689.7	259
690.5	152
707.5	39
734.8	62
735.6	411
736.2	40
737	57
851.2	31
891.8	83
893.1	108
896	70
896.7	120
897.6	383
898.2	205
899.1	64
1018.4	32
1052.8	47
1053.7	141
1055.3	273
1058.2	30
1058.9	229
1059.7	209
1060.5	326
1061.2	102
1166.3	52
1192.6	34
1261.7	42
1377.6	44
1423.1	34
1423.9	96
1424.7	65
1425.5	48

NAME: GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1467
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(OC(C(OC(C(O)5)C(O)C(OC(COC(O6)C(OC(C(NC(C)=O)7)OC(CO)C(C(O)7)O)C(C(C6CO)O)O)5)OC(C4O)C(CO)OC(C4NC(C)=O)OC(C3O)C(OC(O)C3NC(C)=O)CO)2)C(C(O)C(CO)O2)O)OC(CO)C1O
INCHI: InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1
INCHIKEY: InChIKey=WYUKJASPBYYQRJ-VSJOFRJTSA-N
COLLISIONENERGY: 25
FORMULA: C50H84N4O36
RETENTIONTIME: 21.673
IONMODE: Positive
Links: MassBank FU000181; CHEMSPIDER 24606128; KEGG G00388; OligosaccharideDataBase com 506261; OligosaccharideDataBase2D map4 ODS=0.88 Amide=5.72;
Comment: PrecursorMz=1467, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 V
Num Peaks: 34
365.3	24
370.8	33
528	32
573.6	60
689.1	44
690.2	24
730.2	24
735.2	21
891.9	62
892.7	39
893.8	33
897	33
897.9	52
1058.9	36
1059.9	100
1060.6	35
1094.2	31
1094.9	34
1095.8	124
1096.7	71
1099.8	23
1100.4	48
1101.3	40
1260.9	105
1261.9	442
1262.8	523
1263.6	308
1264.4	78
1463.2	58
1463.8	244
1464.7	562
1465.7	999
1466.6	562
1467.2	112

NAME: GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1467
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(OC(C(OC(C(O)5)C(O)C(OC(COC(O6)C(OC(C(NC(C)=O)7)OC(CO)C(C(O)7)O)C(C(C6CO)O)O)5)OC(C4O)C(CO)OC(C4NC(C)=O)OC(C3O)C(OC(O)C3NC(C)=O)CO)2)C(C(O)C(CO)O2)O)OC(CO)C1O
INCHI: InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1
INCHIKEY: InChIKey=WYUKJASPBYYQRJ-VSJOFRJTSA-N
COLLISIONENERGY: 30
FORMULA: C50H84N4O36
RETENTIONTIME: 21.682
IONMODE: Positive
Links: MassBank FU000182; CHEMSPIDER 24606128; KEGG G00388; OligosaccharideDataBase com 506261; OligosaccharideDataBase2D map4 ODS=0.88 Amide=5.72;
Comment: PrecursorMz=1467, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 V
Num Peaks: 57
324.3	22
365.1	43
365.8	161
366.9	31
370.5	179
371.2	39
526.8	46
527.6	173
528.3	68
572.8	70
573.5	141
574.3	47
575.1	23
688.5	21
689.2	117
690	59
691	27
729.8	56
730.9	137
735.1	52
735.8	93
874.3	28
891.4	109
892.3	144
893.2	180
893.9	69
897	42
897.8	165
898.9	76
1058.1	59
1058.9	116
1059.7	47
1060.4	126
1061.1	47
1094.2	65
1094.8	50
1095.5	284
1096.2	85
1096.9	132
1099.3	56
1100.2	137
1101.2	149
1102.4	40
1260.8	133
1261.6	277
1262.4	999
1262.9	51
1263.4	555
1264.1	224
1264.9	30
1463.4	107
1464.1	110
1464.9	474
1465.4	68
1466.1	509
1466.9	204
1467.5	32

NAME: GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1467
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)1)C(OC(C(OC(C(O)5)C(O)C(OC(COC(O6)C(OC(C(NC(C)=O)7)OC(CO)C(C(O)7)O)C(C(C6CO)O)O)5)OC(C4O)C(CO)OC(C4NC(C)=O)OC(C3O)C(OC(O)C3NC(C)=O)CO)2)C(C(O)C(CO)O2)O)OC(CO)C1O
INCHI: InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1
INCHIKEY: InChIKey=WYUKJASPBYYQRJ-VSJOFRJTSA-N
COLLISIONENERGY: 35
FORMULA: C50H84N4O36
RETENTIONTIME: 21.64
IONMODE: Positive
Links: MassBank FU000183; CHEMSPIDER 24606128; KEGG G00388; OligosaccharideDataBase com 506261; OligosaccharideDataBase2D map4 ODS=0.88 Amide=5.72;
Comment: PrecursorMz=1467, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 V
Num Peaks: 71
324.5	93
325.2	43
365.1	305
365.8	872
366.5	124
367.4	59
370.1	149
370.8	689
371.7	133
526.9	196
527.6	825
528.3	174
529.3	115
532.8	52
545.9	61
572.8	73
573.4	718
574.2	373
575.1	204
689	178
689.9	410
690.7	125
707.3	59
708.4	34
729.6	135
730.2	48
730.9	309
731.4	58
732.3	36
734.3	38
735.1	170
735.9	375
736.8	92
852	72
874.6	34
891.4	234
892.4	756
893.2	495
894.1	166
896	70
897	199
897.7	767
898.5	319
899.3	91
1058.1	49
1058.8	284
1059.3	30
1059.9	505
1060.8	197
1061.4	35
1094.1	121
1095	391
1095.6	82
1096.2	529
1097	132
1099.3	39
1099.9	42
1100.6	299
1101.6	285
1216.5	40
1260.7	353
1261.7	824
1262.7	996
1263.2	155
1263.8	999
1264.6	51
1265.4	43
1463.9	50
1465.2	302
1465.9	183
1466.8	80

NAME: GalGlcNAc2Man3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1NC(C)=O)(C(OC(C(NC(C)=O)8)OC(C(C(O)8)OC(O4)C(C(C(O)C(COC(O5)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(C6O)OC(C(C6O)O)CO)O)C(C(C(CO)5)O)O)4)OC(C2OC(O3)C(NC(C)=O)C(C(O)C(CO)3)O)OC(CO)C(C(O)2)O)O)CO)C(CO)OC1O)O
INCHI: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
INCHIKEY: InChIKey=FXXQXVWKAPAHOQ-YYFHGVSXSA-N
COLLISIONENERGY: 25
FORMULA: C56H94N4O41
RETENTIONTIME: 26.231
IONMODE: Positive
Links: MassBank FU000184; CHEMSPIDER 24606129; KEGG G00562; OligosaccharideDataBase com 505884; OligosaccharideDataBase2D map4 ODS=0.81 Amide=6.52;
Comment: PrecursorMz=1629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 V
Num Peaks: 39
365.2	34
365.9	97
366.7	22
370.7	12
528.7	13
573.3	24
574.1	26
689.7	26
710.2	11
892.1	22
893.3	28
897.4	16
1059.2	41
1060.1	24
1073.9	13
1100	31
1100.9	43
1256.1	12
1256.8	29
1257.6	111
1258.3	36
1259.3	14
1260.9	57
1261.7	212
1262.6	213
1263.2	37
1263.7	195
1264.6	29
1423.9	33
1425.1	86
1470.6	10
1624.5	36
1625.4	101
1626.2	436
1627	999
1627.6	132
1628.2	558
1629	214
1629.6	25

NAME: GalGlcNAc2Man3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1NC(C)=O)(C(OC(C(NC(C)=O)8)OC(C(C(O)8)OC(O4)C(C(C(O)C(COC(O5)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(C6O)OC(C(C6O)O)CO)O)C(C(C(CO)5)O)O)4)OC(C2OC(O3)C(NC(C)=O)C(C(O)C(CO)3)O)OC(CO)C(C(O)2)O)O)CO)C(CO)OC1O)O
INCHI: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
INCHIKEY: InChIKey=FXXQXVWKAPAHOQ-YYFHGVSXSA-N
COLLISIONENERGY: 30
FORMULA: C56H94N4O41
RETENTIONTIME: 26.29
IONMODE: Positive
Links: MassBank FU000185; CHEMSPIDER 24606129; KEGG G00562; OligosaccharideDataBase com 505884; OligosaccharideDataBase2D map4 ODS=0.81 Amide=6.52;
Comment: PrecursorMz=1629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 V
Num Peaks: 54
365.4	289
366.2	148
367	49
370.2	41
371.2	28
527.3	75
529.8	22
573.2	81
574.1	44
575	35
689.4	40
690.4	36
730.3	40
731.2	35
735	38
736.3	34
891.4	49
892.5	77
893.2	24
897	94
897.9	105
899.2	20
1053.6	31
1055.5	22
1058.9	116
1059.8	83
1060.6	36
1099	24
1099.8	57
1100.7	65
1101.8	51
1255.9	26
1256.5	101
1257.4	188
1258.4	131
1259.2	61
1260.2	30
1260.9	144
1261.7	429
1262.6	999
1263.5	347
1264.4	170
1422.5	24
1423.5	36
1424.5	189
1426	29
1472.2	23
1625.2	147
1626.1	500
1626.9	700
1627.6	183
1628.3	618
1629.1	248
1629.8	27

NAME: GalGlcNAc2Man3GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1NC(C)=O)(C(OC(C(NC(C)=O)8)OC(C(C(O)8)OC(O4)C(C(C(O)C(COC(O5)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(C6O)OC(C(C6O)O)CO)O)C(C(C(CO)5)O)O)4)OC(C2OC(O3)C(NC(C)=O)C(C(O)C(CO)3)O)OC(CO)C(C(O)2)O)O)CO)C(CO)OC1O)O
INCHI: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
INCHIKEY: InChIKey=FXXQXVWKAPAHOQ-YYFHGVSXSA-N
COLLISIONENERGY: 35
FORMULA: C56H94N4O41
RETENTIONTIME: 26.324
IONMODE: Positive
Links: MassBank FU000186; CHEMSPIDER 24606129; KEGG G00562; OligosaccharideDataBase com 505884; OligosaccharideDataBase2D map4 ODS=0.81 Amide=6.52;
Comment: PrecursorMz=1629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 V
Num Peaks: 67
325.3	72
365	382
365.8	965
366.5	157
367.3	68
370	73
371	320
509.6	30
527.5	372
528.2	75
529	63
573	291
573.9	215
575	45
688.7	33
689.5	163
690.4	42
708	36
730.3	69
731.1	68
735	89
736	105
851.7	58
891.9	185
892.6	99
893.3	164
894.2	47
896.5	91
897.3	200
898.2	254
899	102
1030.3	30
1053.2	41
1053.9	33
1054.6	51
1055.3	50
1058.5	131
1059.4	356
1060.4	152
1061.4	130
1098.9	73
1099.6	69
1100.4	263
1101.3	129
1102.2	80
1216.3	54
1255.9	34
1256.6	191
1257.5	314
1258.4	173
1259.2	90
1261.1	368
1261.7	51
1262.3	963
1263.3	999
1264.1	276
1264.7	40
1423.5	75
1424.2	33
1424.9	125
1426.1	83
1465.2	45
1625.7	203
1626.5	231
1627.3	421
1628.5	238
1629.4	52

NAME: GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C2OCC(O3)C(O)C(OC(C6OC(C(NC(C)=O)8)OC(C(C8O)OC(C7O)OC(C(O)C(O)7)CO)CO)OC(C(C(O)6)O)CO)C(C3OC(C5O)C(CO)OC(C(NC(C)=O)5)OC(C4O)C(CO)OC(C4NC(C)=O)O)O)C(O)C(C(CO)O2)O)(C(NC(C)=O)1)OC(C(C(O)1)O)CO
INCHI: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
INCHIKEY: InChIKey=RFWGNJVPRPZQPR-YYFHGVSXSA-N
COLLISIONENERGY: 25
FORMULA: C56H94N4O41
RETENTIONTIME: 26.863
IONMODE: Positive
Links: MassBank FU000187; CHEMSPIDER 24606130; KEGG G00487; OligosaccharideDataBase com 505673; OligosaccharideDataBase2D map4 ODS=0.83 Amide=6.61;
Comment: PrecursorMz=1629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 V
Num Peaks: 36
365	38
366.2	36
526.4	21
573.5	91
574.3	22
735.3	95
896.8	62
897.6	81
898.3	31
1053.4	33
1054.5	24
1058.5	39
1059.6	133
1060.8	170
1099.6	33
1100.9	41
1101.8	40
1257.3	52
1258.8	74
1261.5	149
1262.3	214
1263.1	124
1264.1	126
1422.7	33
1423.6	117
1424.6	228
1425.5	112
1465.1	23
1625.3	146
1626.1	346
1626.9	999
1627.5	220
1628.1	923
1628.6	141
1629.3	293
1630	20

NAME: GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C2OCC(O3)C(O)C(OC(C6OC(C(NC(C)=O)8)OC(C(C8O)OC(C7O)OC(C(O)C(O)7)CO)CO)OC(C(C(O)6)O)CO)C(C3OC(C5O)C(CO)OC(C(NC(C)=O)5)OC(C4O)C(CO)OC(C4NC(C)=O)O)O)C(O)C(C(CO)O2)O)(C(NC(C)=O)1)OC(C(C(O)1)O)CO
INCHI: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
INCHIKEY: InChIKey=RFWGNJVPRPZQPR-YYFHGVSXSA-N
COLLISIONENERGY: 30
FORMULA: C56H94N4O41
RETENTIONTIME: 27.023
IONMODE: Positive
Links: MassBank FU000188; CHEMSPIDER 24606130; KEGG G00487; OligosaccharideDataBase com 505673; OligosaccharideDataBase2D map4 ODS=0.83 Amide=6.61;
Comment: PrecursorMz=1629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 V
Num Peaks: 62
364.7	30
365.2	234
366	433
367	89
370.9	93
372	52
511	45
527.7	131
546.2	39
573.6	189
574.9	47
689.2	98
689.9	30
729.8	121
730.8	32
735.5	56
736.7	51
891.3	60
893.1	176
896.7	199
897.3	57
898	436
899	109
1053.2	165
1054.3	33
1055.3	104
1058.3	81
1059	191
1059.7	111
1060.5	241
1094.5	33
1098.9	41
1100.7	151
1101.4	48
1102.2	55
1221	35
1222.3	53
1255.9	59
1256.7	67
1257.4	264
1258.3	175
1259.1	44
1261	254
1262	351
1262.9	733
1263.6	118
1264.3	347
1264.8	36
1397.4	51
1422.4	112
1423.6	524
1424.6	416
1425.5	399
1426.3	124
1464.6	45
1466.7	32
1624.9	40
1625.6	62
1626.2	637
1627	999
1628.1	942
1629.4	471

NAME: GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C2OCC(O3)C(O)C(OC(C6OC(C(NC(C)=O)8)OC(C(C8O)OC(C7O)OC(C(O)C(O)7)CO)CO)OC(C(C(O)6)O)CO)C(C3OC(C5O)C(CO)OC(C(NC(C)=O)5)OC(C4O)C(CO)OC(C4NC(C)=O)O)O)C(O)C(C(CO)O2)O)(C(NC(C)=O)1)OC(C(C(O)1)O)CO
INCHI: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
INCHIKEY: InChIKey=RFWGNJVPRPZQPR-YYFHGVSXSA-N
COLLISIONENERGY: 35
FORMULA: C56H94N4O41
RETENTIONTIME: 26.88
IONMODE: Positive
Links: MassBank FU000189; CHEMSPIDER 24606130; KEGG G00487; OligosaccharideDataBase com 505673; OligosaccharideDataBase2D map4 ODS=0.83 Amide=6.61;
Comment: PrecursorMz=1629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 V
Num Peaks: 64
365	831
365.9	999
366.5	51
370.5	81
371.4	98
526.8	88
527.6	307
528.3	54
529.3	41
573.4	85
574.1	183
688.9	79
689.6	140
690.5	65
691.2	44
730	51
730.7	151
731.4	50
734.9	56
735.7	145
736.5	126
891.5	53
892.2	181
893.2	313
897.2	311
898	120
898.9	118
1023.1	47
1037.5	40
1053.6	117
1054.7	111
1055.6	148
1058	47
1058.8	156
1059.8	461
1060.7	235
1061.7	84
1100.4	115
1101.5	130
1256.2	148
1257.2	314
1258.2	145
1259.1	87
1260.8	73
1261.5	470
1262.5	573
1263.4	367
1264.2	119
1378.6	46
1422.1	50
1423.1	395
1424	256
1424.6	84
1425.2	214
1425.9	255
1427	134
1428.7	49
1466	54
1531.8	42
1625.6	76
1626.7	160
1627.6	335
1628.6	376
1629.2	64

NAME: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O2)C(C(O)C(C(OC(C9O)C(OC(C9O)CO)OC(C3O)C(O)C(COC(O8)C(C(O)C(O)C(CO)8)OC(C6NC(C)=O)OC(C(OC(C7O)OC(C(C7O)O)CO)C6O)CO)OC3OC(C5O)C(CO)OC(C5NC(C)=O)OC(C4CO)C(C(C(O)O4)NC(C)=O)O)2)NC(C)=O)OC(O1)C(C(C(O)C1CO)O)O)O
INCHI: InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1
INCHIKEY: InChIKey=GRHWEVYJIHXESA-HBHDJDHDSA-N
COLLISIONENERGY: 25
FORMULA: C62H104N4O46
RETENTIONTIME: 31.48
IONMODE: Positive
Links: MassBank FU000190; CHEMSPIDER 24606131; KEGG G00274; OligosaccharideDataBase com 504348; OligosaccharideDataBase2D map3 ODS=0.78 Amide=7.40;
Comment: PrecursorMz=1791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 V
Num Peaks: 51
365.3	45
366	95
370.3	13
526.9	36
527.8	17
575.1	14
690.5	11
735.3	30
735.9	12
736.8	14
892.7	21
896.7	41
897.7	19
898.3	71
1035.5	14
1053.5	14
1054.4	30
1055.6	21
1058.4	19
1059.1	50
1059.7	11
1060.3	77
1061	17
1099.1	15
1102.7	19
1221.5	11
1261.9	33
1263	42
1264	17
1417.8	28
1418.6	12
1419.3	62
1420.2	72
1420.7	11
1422.7	177
1423.3	43
1423.9	236
1424.8	450
1425.8	183
1426.6	14
1428.4	18
1626.9	11
1704.6	30
1786.3	20
1787	102
1787.8	545
1788.8	812
1789.3	17
1789.9	999
1790.7	492
1791.5	56

NAME: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O2)C(C(O)C(C(OC(C9O)C(OC(C9O)CO)OC(C3O)C(O)C(COC(O8)C(C(O)C(O)C(CO)8)OC(C6NC(C)=O)OC(C(OC(C7O)OC(C(C7O)O)CO)C6O)CO)OC3OC(C5O)C(CO)OC(C5NC(C)=O)OC(C4CO)C(C(C(O)O4)NC(C)=O)O)2)NC(C)=O)OC(O1)C(C(C(O)C1CO)O)O)O
INCHI: InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1
INCHIKEY: InChIKey=GRHWEVYJIHXESA-HBHDJDHDSA-N
COLLISIONENERGY: 30
FORMULA: C62H104N4O46
RETENTIONTIME: 31.362
IONMODE: Positive
Links: MassBank FU000191; CHEMSPIDER 24606131; KEGG G00274; OligosaccharideDataBase com 504348; OligosaccharideDataBase2D map3 ODS=0.78 Amide=7.40;
Comment: PrecursorMz=1791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 V
Num Peaks: 67
324.4	22
365	215
365.8	576
366.5	77
370.8	130
527	148
527.9	61
570.6	22
572.8	85
573.4	83
574.8	68
688.2	34
689.7	86
721.8	39
734.6	47
735.8	34
737	61
869.9	66
891.8	31
892.9	25
893.5	26
896.1	27
896.8	164
897.4	25
898.2	217
899.1	44
1052.7	22
1053.3	47
1054	169
1055.1	136
1058.2	41
1058.8	103
1059.6	284
1060.3	148
1061	33
1100	22
1100.9	33
1217	22
1219.9	20
1243.8	39
1260.8	30
1261.5	119
1262.6	169
1263.5	37
1407.3	36
1417.8	95
1418.8	33
1419.4	162
1420	30
1420.7	151
1422.6	196
1423.4	449
1424.5	859
1425.3	501
1426	215
1426.5	61
1626.5	36
1628.2	44
1782.2	21
1786.1	54
1787	205
1787.8	513
1788.6	67
1789.2	999
1789.7	43
1790.3	582
1791	330

NAME: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1791
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O2)C(C(O)C(C(OC(C9O)C(OC(C9O)CO)OC(C3O)C(O)C(COC(O8)C(C(O)C(O)C(CO)8)OC(C6NC(C)=O)OC(C(OC(C7O)OC(C(C7O)O)CO)C6O)CO)OC3OC(C5O)C(CO)OC(C5NC(C)=O)OC(C4CO)C(C(C(O)O4)NC(C)=O)O)2)NC(C)=O)OC(O1)C(C(C(O)C1CO)O)O)O
INCHI: InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1
INCHIKEY: InChIKey=GRHWEVYJIHXESA-HBHDJDHDSA-N
COLLISIONENERGY: 35
FORMULA: C62H104N4O46
RETENTIONTIME: 31.421
IONMODE: Positive
Links: MassBank FU000192; CHEMSPIDER 24606131; KEGG G00274; OligosaccharideDataBase com 504348; OligosaccharideDataBase2D map3 ODS=0.78 Amide=7.40;
Comment: PrecursorMz=1791, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 V
Num Peaks: 52
364.9	33
365.6	999
366.2	219
367.2	44
370.2	53
371	133
371.8	37
528.1	283
573.7	168
574.7	35
689.1	155
689.8	49
730.1	30
735.5	76
736.5	65
892.6	69
896.4	32
897	154
897.8	196
898.4	49
899.4	35
1052.7	43
1053.5	111
1054.6	99
1055.7	51
1057.8	42
1058.5	36
1059.1	181
1059.8	329
1060.7	129
1101.5	45
1261.6	85
1262.2	45
1262.9	60
1263.9	36
1417.8	36
1418.6	194
1419.6	166
1420.4	75
1421.8	30
1422.6	188
1423.6	553
1424.2	124
1424.8	583
1425.7	323
1426.5	74
1786.6	64
1787.6	211
1788.5	314
1789.3	159
1790	264
1791	117

NAME: 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1670
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C8O)C(OC(CO)C(O)8)OC(C1OCC(O5)C(O)C(C(O)C(OC(C6O)C(OC(OC(C7CO)C(C(NC(C)=O)C(O)O7)O)C(NC(C)=O)6)CO)5)OC(O2)C(OC(C(NC(C)=O)4)OC(CO)C(O)C4O)C(C(OC(C(NC(C)=O)3)OC(C(C(O)3)O)CO)C2CO)O)C(O)C(C(O1)CO)O)C(C)=O
INCHI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=KIMXDNDGPDJFEL-DUUCGKCHSA-N
COLLISIONENERGY: 25
FORMULA: C58H97N5O41
RETENTIONTIME: 24.858
IONMODE: Positive
Links: MassBank FU000193; CHEMSPIDER 24606132; KEGG G00776; OligosaccharideDataBase com 509394; OligosaccharideDataBase2D map1 ODS=0.85 Amide=6.10;
Comment: PrecursorMz=1670, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 V
Num Peaks: 52
366	39
366.6	17
371.7	12
527.5	12
528.2	44
528.9	14
574	17
574.7	41
689.6	28
690.3	40
731.7	21
736.2	36
891.8	11
892.8	40
893.5	74
894.4	29
897.6	35
898.5	77
899.1	17
899.9	11
1060.5	32
1061.3	34
1095.7	22
1096.5	26
1097.3	37
1100.6	36
1101.4	42
1102.5	35
1262.5	53
1263.4	186
1264.4	109
1265.3	36
1298.2	21
1299.2	37
1300.1	112
1300.9	22
1305.4	12
1464.7	18
1465.4	68
1466.3	185
1467	16
1467.5	307
1468.3	128
1469	12
1667.1	20
1667.8	196
1668.7	373
1669.5	999
1670.1	115
1670.6	904
1671.6	264
1672.3	25

NAME: 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1670
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C8O)C(OC(CO)C(O)8)OC(C1OCC(O5)C(O)C(C(O)C(OC(C6O)C(OC(OC(C7CO)C(C(NC(C)=O)C(O)O7)O)C(NC(C)=O)6)CO)5)OC(O2)C(OC(C(NC(C)=O)4)OC(CO)C(O)C4O)C(C(OC(C(NC(C)=O)3)OC(C(C(O)3)O)CO)C2CO)O)C(O)C(C(O1)CO)O)C(C)=O
INCHI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=KIMXDNDGPDJFEL-DUUCGKCHSA-N
COLLISIONENERGY: 30
FORMULA: C58H97N5O41
RETENTIONTIME: 24.875
IONMODE: Positive
Links: MassBank FU000194; CHEMSPIDER 24606132; KEGG G00776; OligosaccharideDataBase com 509394; OligosaccharideDataBase2D map1 ODS=0.85 Amide=6.10;
Comment: PrecursorMz=1670, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 V
Num Peaks: 58
366.1	207
366.9	41
371.3	177
527.7	32
528.4	178
529.2	31
546.6	32
569.4	50
573.7	105
574.4	211
689.4	102
690.5	56
691.2	33
707.7	31
730.2	49
731.3	70
732.2	34
735.6	63
736.6	147
892.4	42
893.1	227
893.9	148
897.7	145
898.7	272
899.4	36
900.3	54
911.6	37
1059.5	43
1060.3	51
1061.2	93
1096	153
1097	173
1097.7	33
1100.7	150
1101.7	159
1102.6	80
1261.8	35
1262.4	233
1263.2	433
1264.2	627
1265.1	176
1299.2	76
1300.2	229
1300.9	39
1303.7	34
1304.7	41
1464.7	109
1465.5	418
1466.3	858
1467.2	724
1468.1	324
1468.7	130
1667.8	262
1668.6	438
1669.3	999
1670.1	440
1670.9	842
1671.8	187

NAME: 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1670
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C8O)C(OC(CO)C(O)8)OC(C1OCC(O5)C(O)C(C(O)C(OC(C6O)C(OC(OC(C7CO)C(C(NC(C)=O)C(O)O7)O)C(NC(C)=O)6)CO)5)OC(O2)C(OC(C(NC(C)=O)4)OC(CO)C(O)C4O)C(C(OC(C(NC(C)=O)3)OC(C(C(O)3)O)CO)C2CO)O)C(O)C(C(O1)CO)O)C(C)=O
INCHI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=KIMXDNDGPDJFEL-DUUCGKCHSA-N
COLLISIONENERGY: 35
FORMULA: C58H97N5O41
RETENTIONTIME: 24.816
IONMODE: Positive
Links: MassBank FU000195; CHEMSPIDER 24606132; KEGG G00776; OligosaccharideDataBase com 509394; OligosaccharideDataBase2D map1 ODS=0.85 Amide=6.10;
Comment: PrecursorMz=1670, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 V
Num Peaks: 63
365.8	695
366.7	225
371.1	641
372.1	79
527.4	175
528	534
528.7	243
533.6	68
546.5	60
569.5	121
573.5	273
574.2	722
575	224
689.7	107
690.4	303
708	53
730.7	119
731.7	183
732.6	51
735.9	200
736.7	366
738.1	50
892.5	224
893.4	444
894.1	170
897.1	201
898	561
898.5	55
899.1	488
1059.8	315
1060.5	113
1061.2	266
1095.3	117
1096.3	423
1096.9	61
1097.4	348
1100.3	113
1101.2	299
1101.8	98
1102.5	177
1103.6	74
1262.5	302
1263.3	758
1264.2	948
1265	286
1265.6	106
1298.2	94
1299.3	241
1300.2	202
1301.2	168
1464.7	86
1465.6	543
1466.1	61
1466.7	999
1467.4	533
1468.2	275
1651.8	55
1667.6	71
1668.5	296
1669.2	224
1670	222
1670.7	483
1671.5	131

NAME: GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C8O)(C(OC(C8NC(C)=O)OC(C6COC(C7O)OC(C(C7O)O)C)C(C(C(O)O6)NC(C)=O)O)CO)OC(C(O)3)OC(C(O)C3OC(C4OC(C(NC(C)=O)5)OC(CO)C(O)C5O)OC(CO)C(C4O)O)COC(C(OC(O2)C(NC(C)=O)C(O)C(O)C2CO)1)OC(CO)C(O)C(O)1
INCHI: InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1
INCHIKEY: InChIKey=DWCNMHMZSYJSGO-IMJCQESISA-N
COLLISIONENERGY: 20.0
FORMULA: C56H94N4O40
RETENTIONTIME: 24.601
IONMODE: Positive
Links: MassBank FU000196; CHEMSPIDER 24606133; KEGG G00468; OligosaccharideDataBase com 502236; OligosaccharideDataBase2D map6 ODS=1.29 Amide=6.14;
Comment: PrecursorMz=1612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 31
365.5	5
689.5	8
892.7	10
893.7	10
1043.9	8
1094.5	11
1095.2	35
1095.8	5
1096.4	15
1097.3	9
1207.5	7
1244.9	7
1245.8	6
1246.6	7
1247.3	8
1406.5	27
1407.3	55
1408.2	114
1409.3	89
1410.1	28
1410.8	6
1593.4	5
1608.9	35
1609.6	284
1610.5	942
1611.3	708
1612.2	999
1613.1	439
1613.8	68
1614.5	8
1615.3	7

NAME: GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C8O)(C(OC(C8NC(C)=O)OC(C6COC(C7O)OC(C(C7O)O)C)C(C(C(O)O6)NC(C)=O)O)CO)OC(C(O)3)OC(C(O)C3OC(C4OC(C(NC(C)=O)5)OC(CO)C(O)C5O)OC(CO)C(C4O)O)COC(C(OC(O2)C(NC(C)=O)C(O)C(O)C2CO)1)OC(CO)C(O)C(O)1
INCHI: InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1
INCHIKEY: InChIKey=DWCNMHMZSYJSGO-IMJCQESISA-N
COLLISIONENERGY: 30.0
FORMULA: C56H94N4O40
RETENTIONTIME: 24.685
IONMODE: Positive
Links: MassBank FU000197; CHEMSPIDER 24606133; KEGG G00468; OligosaccharideDataBase com 502236; OligosaccharideDataBase2D map6 ODS=1.29 Amide=6.14;
Comment: PrecursorMz=1612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0V
Num Peaks: 55
365.2	39
366	81
371	47
516.7	22
527.2	65
528.1	42
573.6	49
688.7	34
689.9	50
719.8	22
730.8	26
735.2	22
891.4	46
892.3	131
893.1	105
894	25
897.9	53
1042.8	30
1043.5	77
1044.9	23
1059.2	30
1060.1	25
1094	30
1094.6	144
1095.5	236
1096.4	134
1097.2	50
1100.4	22
1204.1	20
1204.9	62
1206.3	95
1240.3	21
1241.8	27
1243.9	27
1245.7	60
1246.9	87
1247.8	45
1261.9	49
1262.8	83
1263.6	29
1406.3	28
1407	196
1407.8	562
1408.3	87
1408.9	794
1409.9	366
1410.6	76
1465.8	39
1609.2	116
1610	422
1611	885
1611.5	85
1612.1	999
1613	392
1613.7	48

NAME: GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C8O)(C(OC(C8NC(C)=O)OC(C6COC(C7O)OC(C(C7O)O)C)C(C(C(O)O6)NC(C)=O)O)CO)OC(C(O)3)OC(C(O)C3OC(C4OC(C(NC(C)=O)5)OC(CO)C(O)C5O)OC(CO)C(C4O)O)COC(C(OC(O2)C(NC(C)=O)C(O)C(O)C2CO)1)OC(CO)C(O)C(O)1
INCHI: InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1
INCHIKEY: InChIKey=DWCNMHMZSYJSGO-IMJCQESISA-N
COLLISIONENERGY: 40.0
FORMULA: C56H94N4O40
RETENTIONTIME: 24.339
IONMODE: Positive
Links: MassBank FU000198; CHEMSPIDER 24606133; KEGG G00468; OligosaccharideDataBase com 502236; OligosaccharideDataBase2D map6 ODS=1.29 Amide=6.14;
Comment: PrecursorMz=1612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 104
324.5	55
365.1	360
365.8	999
366.6	325
369.9	38
370.6	620
371.4	214
372.1	31
515.8	48
516.5	195
517.2	113
517.8	31
526.8	119
527.5	808
528.2	338
529	102
532.5	34
546.1	34
568.4	50
572.9	181
573.6	645
574.4	212
575.1	66
672.9	57
673.8	89
688.6	215
689.5	648
690.4	242
691.2	31
707.2	84
708.3	73
719	144
719.9	120
721	62
729.8	235
730.7	448
731.6	85
735	145
735.9	320
736.7	71
835.2	42
836.5	50
876.2	34
880.8	82
881.8	129
882.8	41
891.4	211
892.1	403
893.1	836
894	199
896.3	53
897	277
898	448
898.8	55
1013.7	59
1037.6	75
1038.8	134
1039.7	62
1042.2	35
1043	177
1044	291
1044.8	74
1058.2	79
1059.1	128
1059.9	208
1060.8	39
1094	94
1094.7	411
1095.3	109
1095.9	635
1096.7	262
1097.5	74
1099	39
1099.9	93
1101	112
1102	47
1204.3	167
1205.2	181
1206.1	316
1206.8	114
1239.9	32
1241.1	101
1242.3	47
1244.9	35
1245.6	78
1246.8	242
1247.6	81
1260.9	98
1261.8	243
1262.5	34
1263.1	315
1264.2	48
1406.8	248
1407.3	66
1407.9	686
1408.9	874
1409.8	327
1410.5	80
1464.6	35
1466.5	37
1609.8	47
1610.8	62
1611.7	138
1612.8	64

NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1774
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(OC(O9)C(O)C(C(O)C(CO)9)O)1)OC(OC(C(OCC(C6O)OC(C(C6OC(C7OC(C(NC(C)=O)8)OC(CO)C(C(O)8)O)OC(CO)C(C(O)7)O)O)OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(COC(C(O)4)OC(C(O)C4O)C)3)C(O)C(C(O3)O)NC(C)=O)2)C(C(C(CO)O2)O)O)C(NC(C)=O)C1O)O
INCHI: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
INCHIKEY: InChIKey=ATBRMGSBZUFAPJ-UNNYNMINSA-N
COLLISIONENERGY: 20.0
FORMULA: C62H104N4O45
RETENTIONTIME: 29.502
IONMODE: Positive
Links: MassBank FU000199; CHEMSPIDER 24606134; KEGG G00400; OligosaccharideDataBase com 493963; OligosaccharideDataBase2D map5 ODS=1.21 Amide=6.99;
Comment: PrecursorMz=1774, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 40
365.8	31
730.9	10
892.3	6
1039.3	6
1043.7	8
1054	6
1245.4	6
1255.9	5
1256.7	14
1257.6	45
1259	23
1275	7
1403.7	6
1406.7	24
1407.6	53
1408.6	81
1409.5	84
1410.4	27
1411.6	8
1569.3	11
1570.2	7
1571	17
1572.5	7
1608.6	10
1612.2	7
1754.1	6
1755.3	5
1756.4	9
1763.1	7
1770.5	8
1771.1	110
1772	394
1772.8	700
1773.8	999
1774.3	31
1774.8	548
1775.6	178
1776.5	32
1777.4	12
1794.2	11

NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1774
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(OC(O9)C(O)C(C(O)C(CO)9)O)1)OC(OC(C(OCC(C6O)OC(C(C6OC(C7OC(C(NC(C)=O)8)OC(CO)C(C(O)8)O)OC(CO)C(C(O)7)O)O)OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(COC(C(O)4)OC(C(O)C4O)C)3)C(O)C(C(O3)O)NC(C)=O)2)C(C(C(CO)O2)O)O)C(NC(C)=O)C1O)O
INCHI: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
INCHIKEY: InChIKey=ATBRMGSBZUFAPJ-UNNYNMINSA-N
COLLISIONENERGY: 30.0
FORMULA: C62H104N4O45
RETENTIONTIME: 29.368
IONMODE: Positive
Links: MassBank FU000200; CHEMSPIDER 24606134; KEGG G00400; OligosaccharideDataBase com 493963; OligosaccharideDataBase2D map5 ODS=1.21 Amide=6.99;
Comment: PrecursorMz=1774, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0V
Num Peaks: 85
365.5	245
366.3	103
366.9	10
370.6	21
491.3	11
516.3	77
517.8	17
526.9	11
527.6	27
529.3	15
573.6	16
574.3	12
576.1	13
688.2	10
688.7	16
689.6	23
708	16
719.9	11
720.6	11
729.5	13
736.3	16
737.3	12
881.1	14
891.6	70
892.8	102
893.5	40
894.7	15
896.9	18
897.7	42
911.4	18
1038	13
1039	13
1043.8	21
1044.9	17
1055	29
1059.8	21
1072	16
1072.8	12
1073.7	29
1099.7	18
1100.5	23
1203.7	15
1204.5	31
1205.3	30
1206	55
1245.1	21
1245.9	12
1246.8	26
1247.8	33
1255.8	67
1256.8	135
1257.8	179
1258.6	100
1259.1	22
1259.9	16
1261	16
1262.2	36
1263.1	44
1368	12
1404.4	23
1406.2	19
1406.8	192
1407.8	624
1408.5	95
1409.1	627
1410	246
1410.7	95
1422.8	13
1569.5	47
1570.6	68
1571.6	55
1572.6	29
1611.7	21
1612.8	28
1627.9	18
1629.1	12
1756	11
1770.7	53
1771.3	222
1772.3	464
1773.1	928
1774.1	999
1775	549
1775.8	159
1776.5	77

NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1774
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(C(OC(O9)C(O)C(C(O)C(CO)9)O)1)OC(OC(C(OCC(C6O)OC(C(C6OC(C7OC(C(NC(C)=O)8)OC(CO)C(C(O)8)O)OC(CO)C(C(O)7)O)O)OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(COC(C(O)4)OC(C(O)C4O)C)3)C(O)C(C(O3)O)NC(C)=O)2)C(C(C(CO)O2)O)O)C(NC(C)=O)C1O)O
INCHI: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
INCHIKEY: InChIKey=ATBRMGSBZUFAPJ-UNNYNMINSA-N
COLLISIONENERGY: 40.0
FORMULA: C62H104N4O45
RETENTIONTIME: 29.359
IONMODE: Positive
Links: MassBank FU000201; CHEMSPIDER 24606134; KEGG G00400; OligosaccharideDataBase com 493963; OligosaccharideDataBase2D map5 ODS=1.21 Amide=6.99;
Comment: PrecursorMz=1774, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 71
365.1	232
365.8	999
366.4	110
367.3	55
370.9	106
371.6	44
511.9	31
515.8	22
516.8	59
527.2	103
527.9	168
528.6	23
573.1	92
573.9	77
689	53
690	75
690.9	28
718.5	32
720.3	27
729.6	48
730.4	48
731.1	72
735.3	40
736.1	35
891.6	199
892.7	167
893.6	93
894.5	21
896.7	34
898.3	60
911.2	22
1038.5	37
1043.1	58
1044.4	88
1053.1	20
1054	25
1055.4	35
1059.6	39
1060.5	43
1100.4	46
1204.2	26
1205.1	53
1206.1	73
1207.2	29
1245.6	36
1246.6	64
1247.8	45
1255.9	59
1256.6	70
1257.4	200
1258.3	139
1259.3	54
1260.2	32
1261.9	37
1262.6	65
1263.3	24
1406.5	32
1407.1	91
1408	334
1408.8	311
1409.7	205
1410.6	73
1569.1	30
1570.5	46
1611.7	22
1771.2	26
1772.2	48
1773	124
1774.1	91
1774.8	33
1775.4	70

NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1774
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(CO)3)(C(O)C(C(OC(C(O)4)C(O)C(COC(C8OC(O9)C(NC(C)=O)C(O)C(O)C9CO)OC(CO)C(O)C8O)OC4OC(C(CO)7)C(O)C(C(O7)OC(C(COC(O6)C(O)C(C(C(C)6)O)O)5)C(C(NC(C)=O)C(O)O5)O)NC(C)=O)O3)OC(C(NC(C)=O)2)OC(C(C2O)OC(O1)C(C(C(O)C1CO)O)O)CO)O
INCHI: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
INCHIKEY: InChIKey=NLSKTRPDDPYIMQ-UNNYNMINSA-N
COLLISIONENERGY: 20.0
FORMULA: C62H104N4O45
RETENTIONTIME: 29.983
IONMODE: Positive
Links: MassBank FU000202; CHEMSPIDER 24606135; KEGG G00414; OligosaccharideDataBase com 493620; OligosaccharideDataBase2D map6 ODS=1.24 Amide=7.14;
Comment: PrecursorMz=1774, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 44
365.9	11
366.6	24
371.4	5
511.6	7
719.5	6
730.5	8
1042.7	12
1101.6	12
1205	9
1205.9	5
1207.2	9
1245.6	8
1246.8	11
1248.1	7
1255.9	7
1257.1	22
1258	33
1259	8
1262.2	5
1263.1	10
1390.5	5
1406.7	27
1407.4	10
1408	38
1408.9	102
1409.6	18
1410.4	32
1411.2	9
1569.3	17
1570.1	45
1571.1	42
1572.1	13
1627.5	11
1745.3	18
1755.7	5
1769.4	5
1770.9	103
1771.7	412
1772.5	732
1773.5	999
1774	18
1774.6	712
1775.3	303
1776.2	66

NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1774
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(CO)3)(C(O)C(C(OC(C(O)4)C(O)C(COC(C8OC(O9)C(NC(C)=O)C(O)C(O)C9CO)OC(CO)C(O)C8O)OC4OC(C(CO)7)C(O)C(C(O7)OC(C(COC(O6)C(O)C(C(C(C)6)O)O)5)C(C(NC(C)=O)C(O)O5)O)NC(C)=O)O3)OC(C(NC(C)=O)2)OC(C(C2O)OC(O1)C(C(C(O)C1CO)O)O)CO)O
INCHI: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
INCHIKEY: InChIKey=NLSKTRPDDPYIMQ-UNNYNMINSA-N
COLLISIONENERGY: 30.0
FORMULA: C62H104N4O45
RETENTIONTIME: 30
IONMODE: Positive
Links: MassBank FU000203; CHEMSPIDER 24606135; KEGG G00414; OligosaccharideDataBase com 493620; OligosaccharideDataBase2D map6 ODS=1.24 Amide=7.14;
Comment: PrecursorMz=1774, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0V
Num Peaks: 74
365.2	245
366	150
367.3	81
370.9	22
517.1	53
527.8	24
573.6	52
574.4	35
678.2	40
689.3	70
689.9	21
719.3	28
720.2	21
730.1	69
730.7	26
851.6	24
891.1	22
891.8	38
892.6	89
893.4	45
894	58
896.2	33
897.7	41
1001.7	24
1042.8	68
1043.9	77
1045	30
1053.6	38
1060	33
1060.9	21
1072.9	34
1083.5	40
1096.2	22
1100.6	39
1203.6	43
1204.4	39
1205.2	84
1206.2	177
1207.2	51
1245.8	51
1246.7	34
1256.3	144
1257.5	224
1258.3	102
1264.5	40
1402.8	21
1404.2	43
1405.9	39
1406.6	23
1407.1	337
1408	342
1408.6	154
1409.2	518
1410.2	153
1411.1	42
1425.4	42
1568.2	35
1568.9	27
1569.4	250
1570.1	153
1571	250
1572	221
1572.6	30
1612.2	27
1627.8	28
1631.2	32
1771	32
1771.6	390
1772.4	653
1773.2	648
1774	999
1775.1	815
1775.7	80
1776.3	37

NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1774
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(CO)3)(C(O)C(C(OC(C(O)4)C(O)C(COC(C8OC(O9)C(NC(C)=O)C(O)C(O)C9CO)OC(CO)C(O)C8O)OC4OC(C(CO)7)C(O)C(C(O7)OC(C(COC(O6)C(O)C(C(C(C)6)O)O)5)C(C(NC(C)=O)C(O)O5)O)NC(C)=O)O3)OC(C(NC(C)=O)2)OC(C(C2O)OC(O1)C(C(C(O)C1CO)O)O)CO)O
INCHI: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
INCHIKEY: InChIKey=NLSKTRPDDPYIMQ-UNNYNMINSA-N
COLLISIONENERGY: 40.0
FORMULA: C62H104N4O45
RETENTIONTIME: 29.713
IONMODE: Positive
Links: MassBank FU000204; CHEMSPIDER 24606135; KEGG G00414; OligosaccharideDataBase com 493620; OligosaccharideDataBase2D map6 ODS=1.24 Amide=7.14;
Comment: PrecursorMz=1774, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 100
312.6	24
324.7	46
365.1	339
365.8	999
366.6	385
367.4	35
370.5	76
371.3	84
477.9	21
510.9	24
512.2	37
516.7	26
517.4	113
526.5	43
527.5	207
528.5	65
529.4	29
572.8	23
573.8	151
574.6	43
575.4	41
671.8	21
688.7	86
689.4	46
690.1	46
718.5	47
719.3	45
730	55
730.8	91
731.5	29
736.2	61
835.4	63
881.5	37
891.1	51
891.8	144
892.6	378
893.2	47
893.8	102
894.6	24
896.4	38
897.5	77
898.1	41
899	56
1014	22
1037.8	48
1038.5	21
1039.2	51
1039.9	28
1042.6	35
1043.5	229
1044.2	36
1053.8	109
1055.3	73
1058.5	70
1059.7	81
1061.4	53
1072.9	24
1100.6	24
1101.4	42
1114.4	23
1200.1	23
1203.6	58
1204.9	119
1205.6	178
1206.3	36
1207	59
1245.8	34
1246.6	34
1247.6	114
1248.3	24
1256.1	174
1256.7	24
1257.2	313
1258.2	272
1259	51
1260.9	74
1262.1	77
1263.2	69
1264	27
1406.8	145
1407.6	131
1408.3	478
1409.1	382
1409.8	34
1410.5	139
1425.2	28
1425.9	21
1552.4	21
1568.6	30
1569.3	64
1570.2	38
1570.9	143
1572.2	104
1627.8	26
1771.9	78
1773.5	88
1774.3	149
1775.3	66
1776.7	22
1779.9	50

NAME: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1936
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C(O)1)OC(OCC(O4)C(O)C(OC(C8OC(O9)C(NC(C)=O)C(C(OC(O%10)C(O)C(O)C(O)C(CO)%10)C9CO)O)OC(C(C8O)O)CO)C(C4OC(C(CO)5)C(O)C(NC(C)=O)C(OC(C6COC(O7)C(C(C(C(C)7)O)O)O)C(C(C(O6)O)NC(C)=O)O)O5)O)C(OC(O3)C(NC(C)=O)C(O)C(C(CO)3)OC(C2O)OC(C(C2O)O)CO)C1O
INCHI: InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1
INCHIKEY: InChIKey=WWOGFSBVRNWZBV-KVMLNOKXSA-N
COLLISIONENERGY: 20.0
FORMULA: C68H114N4O50
RETENTIONTIME: 34.991
IONMODE: Positive
Links: MassBank FU000205; CHEMSPIDER 24606136; KEGG G00260; OligosaccharideDataBase com 493255; OligosaccharideDataBase2D map5 ODS=1.14 Amide=7.90;
Comment: PrecursorMz=1936, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 25
365.5	51
512.1	10
1045.3	12
1055.2	13
1060.1	11
1204.5	16
1418.1	17
1419.1	15
1421.4	10
1568.7	33
1569.6	93
1570.7	156
1571.5	18
1572.3	56
1774.7	10
1923.9	16
1933	72
1933.6	356
1934.4	520
1935.3	804
1935.8	81
1936.4	999
1937.2	444
1938	101
1938.6	22

NAME: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1936
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C(O)1)OC(OCC(O4)C(O)C(OC(C8OC(O9)C(NC(C)=O)C(C(OC(O%10)C(O)C(O)C(O)C(CO)%10)C9CO)O)OC(C(C8O)O)CO)C(C4OC(C(CO)5)C(O)C(NC(C)=O)C(OC(C6COC(O7)C(C(C(C(C)7)O)O)O)C(C(C(O6)O)NC(C)=O)O)O5)O)C(OC(O3)C(NC(C)=O)C(O)C(C(CO)3)OC(C2O)OC(C(C2O)O)CO)C1O
INCHI: InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1
INCHIKEY: InChIKey=WWOGFSBVRNWZBV-KVMLNOKXSA-N
COLLISIONENERGY: 30.0
FORMULA: C68H114N4O50
RETENTIONTIME: 34.873
IONMODE: Positive
Links: MassBank FU000206; CHEMSPIDER 24606136; KEGG G00260; OligosaccharideDataBase com 493255; OligosaccharideDataBase2D map5 ODS=1.14 Amide=7.90;
Comment: PrecursorMz=1936, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0V
Num Peaks: 78
333.4	29
365.1	72
366.1	179
368.5	14
527.4	29
573.9	12
674.1	36
719	14
851.6	27
876.5	11
891.2	17
893.6	15
896.1	10
898.2	15
1002.6	11
1043.8	27
1053.4	12
1054.2	37
1055.2	56
1058.9	31
1072.3	16
1200.3	13
1201.3	11
1203.9	20
1204.9	77
1205.5	11
1206.1	33
1206.8	13
1257.9	20
1262.7	16
1406.6	13
1407.7	43
1408.8	79
1409.9	37
1410.7	11
1417.8	25
1418.9	34
1419.7	70
1420.7	92
1421.4	13
1422.4	22
1423.9	13
1424.6	36
1425.4	26
1426.2	16
1524.4	14
1565.1	19
1565.9	21
1568.1	17
1568.7	122
1569.3	28
1569.9	449
1570.9	511
1571.5	39
1572	282
1572.7	39
1573.4	15
1574.3	15
1612.6	13
1699.3	16
1733.4	14
1772.5	11
1773.4	16
1775.5	12
1786.9	20
1788.5	11
1916.3	12
1922.5	10
1932.7	40
1933.4	242
1934.2	562
1935	766
1935.6	23
1936.1	999
1936.7	61
1937.2	442
1937.8	59
1938.6	117

NAME: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1936
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C(O)1)OC(OCC(O4)C(O)C(OC(C8OC(O9)C(NC(C)=O)C(C(OC(O%10)C(O)C(O)C(O)C(CO)%10)C9CO)O)OC(C(C8O)O)CO)C(C4OC(C(CO)5)C(O)C(NC(C)=O)C(OC(C6COC(O7)C(C(C(C(C)7)O)O)O)C(C(C(O6)O)NC(C)=O)O)O5)O)C(OC(O3)C(NC(C)=O)C(O)C(C(CO)3)OC(C2O)OC(C(C2O)O)CO)C1O
INCHI: InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1
INCHIKEY: InChIKey=WWOGFSBVRNWZBV-KVMLNOKXSA-N
COLLISIONENERGY: 40.0
FORMULA: C68H114N4O50
RETENTIONTIME: 34.882
IONMODE: Positive
Links: MassBank FU000207; CHEMSPIDER 24606136; KEGG G00260; OligosaccharideDataBase com 493255; OligosaccharideDataBase2D map5 ODS=1.14 Amide=7.90;
Comment: PrecursorMz=1936, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 74
365.1	247
365.8	999
366.6	39
370.9	32
372.3	36
511.9	46
517	53
526.9	48
527.8	196
532.4	46
573.4	102
574.1	43
673.6	44
688.4	39
689.6	128
690.5	54
693.8	35
707.7	36
719.4	32
720.1	43
734.6	90
735.5	52
881.2	36
882.9	51
891.5	41
892.2	64
892.9	88
896.6	40
897.9	55
998.5	44
1014.4	50
1038.4	79
1042.8	143
1043.9	154
1044.9	96
1052.6	49
1053.5	76
1054.4	135
1055.4	130
1058.8	38
1059.9	77
1204.6	153
1205.7	298
1206.4	91
1207.3	83
1367.8	52
1407.7	72
1408.6	152
1410.1	75
1417.9	34
1418.5	71
1419.3	149
1420.6	132
1421.3	56
1422.6	30
1424.1	85
1425	148
1426.1	32
1568.4	184
1569	49
1569.7	561
1570.5	444
1571.3	556
1572.3	160
1573	39
1591.2	43
1772.4	49
1788.7	44
1933.3	55
1933.9	143
1934.9	206
1935.8	72
1936.6	165
1937.4	33

NAME: GlcNAcMan4GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1790
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(C(O)C(C1OCC(C2O)OC(OCC(C4OC(C(NC(C)=O)9)OC(C(C9O)O)CO)OC(OC(C(CO)8)C(C(C(O8)OC(C(O)7)C(CO)OC(O)C7NC(C)=O)NC(C)=O)O)C(C4OC(O6)C(C(C(O)C(CO)6)O)OC(O5)C(C(O)C(C5CO)O)NC(C)=O)O)C(C(OC(C(O)3)OC(C(C(O)3)O)CO)2)O)O)O
INCHI: InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1
INCHIKEY: InChIKey=DBMBBXZYRBRWPB-OLHICTJMSA-N
COLLISIONENERGY: 25.0
FORMULA: C62H104N4O46
RETENTIONTIME: 30.921
IONMODE: Positive
Links: MassBank FU000208; CHEMSPIDER 24606137; KEGG G00292; OligosaccharideDataBase hyb 1122779; OligosaccharideDataBase2D map3 ODS=0.78 Amide=7.35;
Comment: PrecursorMz=1790, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 38
370.3	20
528	37
569.2	21
573.3	85
574.1	33
735.6	27
891.9	59
897.1	36
1054.5	22
1055.5	26
1215.7	35
1217.3	24
1218.3	20
1259.6	25
1263.2	57
1302.8	25
1418.1	45
1419	61
1419.9	152
1421	44
1423.3	21
1424.3	115
1425.6	60
1584.5	38
1585.3	22
1586.1	96
1586.9	112
1587.6	53
1626.5	25
1628.1	56
1786.8	21
1787.5	330
1788.5	785
1789.2	152
1789.8	999
1790.6	488
1791.4	191
1792.1	22

NAME: GlcNAcMan4GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1790
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(C(O)C(C1OCC(C2O)OC(OCC(C4OC(C(NC(C)=O)9)OC(C(C9O)O)CO)OC(OC(C(CO)8)C(C(C(O8)OC(C(O)7)C(CO)OC(O)C7NC(C)=O)NC(C)=O)O)C(C4OC(O6)C(C(C(O)C(CO)6)O)OC(O5)C(C(O)C(C5CO)O)NC(C)=O)O)C(C(OC(C(O)3)OC(C(C(O)3)O)CO)2)O)O)O
INCHI: InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1
INCHIKEY: InChIKey=DBMBBXZYRBRWPB-OLHICTJMSA-N
COLLISIONENERGY: 30.0
FORMULA: C62H104N4O46
RETENTIONTIME: 31.005
IONMODE: Positive
Links: MassBank FU000209; CHEMSPIDER 24606137; KEGG G00292; OligosaccharideDataBase hyb 1122779; OligosaccharideDataBase2D map3 ODS=0.78 Amide=7.35;
Comment: PrecursorMz=1790, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 64
365.6	108
366.5	49
370.7	86
371.5	28
372.1	28
511.8	38
527.3	55
532.4	39
545.5	25
568.5	37
569.2	83
573.2	227
574.2	230
575.1	51
689.3	35
729.9	66
731	31
735.1	43
736.2	25
892.6	74
893.4	32
894	22
939.1	21
1054.1	24
1055	131
1060.4	24
1101	26
1102.6	35
1216.1	83
1217.6	93
1256.8	55
1258.6	57
1261.9	20
1262.5	78
1263.6	50
1303.4	45
1305.4	55
1418.2	93
1418.8	30
1419.5	220
1420.4	86
1421.3	37
1423.3	82
1424	44
1424.8	222
1425.4	83
1426.6	33
1584.4	118
1585.1	23
1585.7	123
1586.9	208
1587.7	99
1588.4	26
1625.9	24
1626.7	51
1627.5	102
1628.5	26
1787.2	173
1787.8	57
1788.5	483
1789	72
1789.7	999
1790.7	472
1791.4	28

NAME: GlcNAcMan4GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1790
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(CO)C(C(O)C(C1OCC(C2O)OC(OCC(C4OC(C(NC(C)=O)9)OC(C(C9O)O)CO)OC(OC(C(CO)8)C(C(C(O8)OC(C(O)7)C(CO)OC(O)C7NC(C)=O)NC(C)=O)O)C(C4OC(O6)C(C(C(O)C(CO)6)O)OC(O5)C(C(O)C(C5CO)O)NC(C)=O)O)C(C(OC(C(O)3)OC(C(C(O)3)O)CO)2)O)O)O
INCHI: InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1
INCHIKEY: InChIKey=DBMBBXZYRBRWPB-OLHICTJMSA-N
COLLISIONENERGY: 35.0
FORMULA: C62H104N4O46
RETENTIONTIME: 30.887
IONMODE: Positive
Links: MassBank FU000210; CHEMSPIDER 24606137; KEGG G00292; OligosaccharideDataBase hyb 1122779; OligosaccharideDataBase2D map3 ODS=0.78 Amide=7.35;
Comment: PrecursorMz=1790, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 86
365.6	557
366.5	84
370	202
370.6	678
371.3	238
515.1	121
528.2	308
565.4	116
568.2	416
569	185
569.8	225
572.9	72
573.4	999
574.3	769
575.1	51
691.2	64
708.2	68
729.5	82
730.4	181
731.3	120
734.9	78
735.8	241
851.4	63
891.2	143
892	51
892.8	358
894.7	127
897.4	142
899.2	88
933	52
937.8	141
939	167
940	80
1013.1	68
1013.7	265
1053.4	253
1054.2	81
1054.9	365
1055.6	63
1056.4	68
1058.5	67
1081.9	58
1099.6	119
1101.9	158
1215.2	147
1216.1	270
1216.8	68
1217.7	325
1221.2	51
1256.3	144
1257.1	52
1257.7	177
1258.9	93
1260.9	64
1262.4	198
1263.4	170
1264.3	78
1303.6	52
1384.4	54
1417.7	581
1418.3	79
1418.8	392
1419.7	603
1420.9	318
1423.2	108
1424.6	534
1426.1	317
1465.5	57
1585.1	320
1585.8	426
1586.6	357
1587.4	112
1588.1	205
1588.9	56
1618.7	73
1626.2	95
1627.1	198
1629	187
1771.9	53
1786.7	73
1787.5	132
1788.2	641
1789.1	526
1790	476
1790.7	153
1791.4	258

NAME: Man4GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1222.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O)5)(OC(C(O)C5OC(C(O)6)OC(C(C(O)6)O)CO)OCC(C1O)OC(OC(C4O)C(OC(C4NC(C)=O)OC(C(O)3)C(CO)OC(C3NC(C)=O)O)CO)C(O)C1OC(C2O)OC(C(C(O)2)O)CO)CO
INCHI: InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1
INCHIKEY: InChIKey=JLIYCCOXPQPUOY-UEXZJQTBSA-N
COLLISIONENERGY: 25.0
FORMULA: C40H68N2O31
RETENTIONTIME: 19.511
IONMODE: Positive
Links: MassBank FU000211; CHEMSPIDER 24606138; KEGG G01170; OligosaccharideDataBase man 531657; OligosaccharideDataBase2D map5 ODS=0.91 Amide=5.30;
Comment: PrecursorMz=1222.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 43
324.3	12
325.1	14
365	16
365.6	89
366.5	16
370.1	46
370.8	294
371.5	40
372.3	17
486.7	16
526.7	11
527.4	109
528.3	47
573	49
573.9	110
574.6	24
688.6	45
689.5	215
690.2	87
691.1	22
735	12
735.6	63
850.3	44
851	265
851.9	494
852.8	119
853.4	23
896.5	46
897.2	94
898	135
898.9	54
899.5	12
1058.1	33
1058.9	283
1059.4	10
1059.9	390
1060.7	168
1061.5	17
1220.1	258
1221	636
1221.9	999
1222.8	310
1223.5	47

NAME: Man4GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1222.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O)5)(OC(C(O)C5OC(C(O)6)OC(C(C(O)6)O)CO)OCC(C1O)OC(OC(C4O)C(OC(C4NC(C)=O)OC(C(O)3)C(CO)OC(C3NC(C)=O)O)CO)C(O)C1OC(C2O)OC(C(C(O)2)O)CO)CO
INCHI: InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1
INCHIKEY: InChIKey=JLIYCCOXPQPUOY-UEXZJQTBSA-N
COLLISIONENERGY: 30.0
FORMULA: C40H68N2O31
RETENTIONTIME: 19.645
IONMODE: Positive
Links: MassBank FU000212; CHEMSPIDER 24606138; KEGG G01170; OligosaccharideDataBase man 531657; OligosaccharideDataBase2D map5 ODS=0.91 Amide=5.30;
Comment: PrecursorMz=1222.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 44
324.5	112
325.4	33
365.1	71
365.8	456
366.7	55
370.2	228
370.9	999
371.6	45
372.2	29
487.1	22
526.8	66
527.4	466
528.2	197
532.3	42
533	35
573	151
573.7	291
574.4	105
575.1	30
688.6	85
689.3	482
690	256
690.9	102
734.9	88
735.5	21
736.1	105
737.2	30
850.5	146
851.1	587
852	613
852.8	182
896.9	126
897.9	264
898.6	112
899.4	31
1058.3	112
1059.2	312
1060.1	278
1060.9	105
1061.6	23
1220.2	82
1221	134
1221.8	186
1222.8	124

NAME: Man4GlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1222.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O)5)(OC(C(O)C5OC(C(O)6)OC(C(C(O)6)O)CO)OCC(C1O)OC(OC(C4O)C(OC(C4NC(C)=O)OC(C(O)3)C(CO)OC(C3NC(C)=O)O)CO)C(O)C1OC(C2O)OC(C(C(O)2)O)CO)CO
INCHI: InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1
INCHIKEY: InChIKey=JLIYCCOXPQPUOY-UEXZJQTBSA-N
COLLISIONENERGY: 35.0
FORMULA: C40H68N2O31
RETENTIONTIME: 19.553
IONMODE: Positive
Links: MassBank FU000213; CHEMSPIDER 24606138; KEGG G01170; OligosaccharideDataBase man 531657; OligosaccharideDataBase2D map5 ODS=0.91 Amide=5.30;
Comment: PrecursorMz=1222.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 38
324.2	45
325	159
325.7	29
342.3	23
365.2	161
365.9	430
366.6	70
367.3	20
370.1	120
370.8	999
371.6	91
372.3	53
486.7	24
526.7	26
527.3	389
528.2	235
529	22
532.8	22
573.1	162
573.9	448
574.9	64
688.9	199
689.8	361
691	48
734.7	38
735.8	119
736.7	34
850.7	109
851.4	352
852.3	189
853.2	62
897	54
897.8	105
898.7	40
1058.9	48
1059.8	65
1061.3	21
1221	25

NAME: Man5GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1383.8
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C6COC(C7O)OC(CO)C(C(O)7)O)C(C(O)C(C6O)OC(O5)C(O)C(C(O)C5CO)O)OCC(O1)C(O)C(OC(O4)C(O)C(O)C(O)C(CO)4)C(O)C1OC(C3O)C(OC(C(NC(C)=O)3)OC(C(O)2)C(OC(O)C(NC(C)=O)2)CO)CO
INCHI: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1
INCHIKEY: InChIKey=XWWHPWNSSSAMOV-AQOPNEMVSA-N
COLLISIONENERGY: 25.0
FORMULA: C46H78N2O36
RETENTIONTIME: 25.442
IONMODE: Positive
Links: MassBank FU000214; CHEMSPIDER 24606139; KEGG G00315; OligosaccharideDataBase man 528453; OligosaccharideDataBase2D map4 ODS=0.82 Amide=6.25;
Comment: PrecursorMz=1383.8, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 35
365.6	30
366.3	17
370.6	51
371.3	16
527.3	41
528.1	13
532.6	12
572.8	16
573.8	57
688.9	24
689.7	44
850.8	70
851.8	90
852.5	13
896.5	12
897.2	46
898.2	25
1012.1	30
1012.7	156
1013.7	245
1014.4	94
1015.1	15
1058.9	24
1059.9	53
1060.7	12
1220	30
1220.6	185
1221.3	65
1222	242
1222.8	53
1381.6	127
1382.3	643
1383.4	999
1384.1	582
1385.1	129

NAME: Man5GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1383.8
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C6COC(C7O)OC(CO)C(C(O)7)O)C(C(O)C(C6O)OC(O5)C(O)C(C(O)C5CO)O)OCC(O1)C(O)C(OC(O4)C(O)C(O)C(O)C(CO)4)C(O)C1OC(C3O)C(OC(C(NC(C)=O)3)OC(C(O)2)C(OC(O)C(NC(C)=O)2)CO)CO
INCHI: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1
INCHIKEY: InChIKey=XWWHPWNSSSAMOV-AQOPNEMVSA-N
COLLISIONENERGY: 30.0
FORMULA: C46H78N2O36
RETENTIONTIME: 25.476
IONMODE: Positive
Links: MassBank FU000215; CHEMSPIDER 24606139; KEGG G00315; OligosaccharideDataBase man 528453; OligosaccharideDataBase2D map4 ODS=0.82 Amide=6.25;
Comment: PrecursorMz=1383.8, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 46
324.5	57
325.2	28
365	25
365.6	233
366.3	94
370.1	110
370.8	434
371.5	44
486.7	32
527	99
527.7	309
528.3	72
572.9	45
573.6	207
574.3	79
688.8	110
689.9	232
691	23
735.1	38
736.1	75
850.3	50
850.9	295
851.8	522
852.6	53
896.2	71
897	110
897.9	198
898.8	24
1011.9	65
1012.5	422
1013.6	999
1014.3	318
1015	61
1058.2	43
1059	165
1060	212
1060.9	42
1220.1	213
1220.9	628
1222	472
1222.9	96
1381.5	62
1382.1	451
1383.1	709
1384	660
1384.8	90

NAME: Man5GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1383.8
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C6COC(C7O)OC(CO)C(C(O)7)O)C(C(O)C(C6O)OC(O5)C(O)C(C(O)C5CO)O)OCC(O1)C(O)C(OC(O4)C(O)C(O)C(O)C(CO)4)C(O)C1OC(C3O)C(OC(C(NC(C)=O)3)OC(C(O)2)C(OC(O)C(NC(C)=O)2)CO)CO
INCHI: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1
INCHIKEY: InChIKey=XWWHPWNSSSAMOV-AQOPNEMVSA-N
COLLISIONENERGY: 35.0
FORMULA: C46H78N2O36
RETENTIONTIME: 25.433
IONMODE: Positive
Links: MassBank FU000216; CHEMSPIDER 24606139; KEGG G00315; OligosaccharideDataBase man 528453; OligosaccharideDataBase2D map4 ODS=0.82 Amide=6.25;
Comment: PrecursorMz=1383.8, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 49
324.8	179
365.1	88
365.7	629
366.4	67
367.4	24
370	89
370.7	999
371.4	264
372.2	22
486.7	37
526.9	137
527.6	529
528.2	116
533.1	39
572.8	106
573.5	430
574.2	180
688.3	20
688.9	173
689.7	334
690.6	94
735.1	71
736	104
850.7	387
851.6	729
852.4	172
853.3	42
896.4	45
897	269
898	201
898.8	40
1012.1	116
1012.8	605
1013.7	943
1014.5	174
1015.2	42
1058.7	150
1059.8	193
1060.5	41
1061.6	116
1219.7	22
1220.4	97
1221.2	197
1222	232
1222.8	72
1381.5	51
1382.5	174
1383.1	51
1383.9	142

NAME: Man6GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1546.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(OCC(O2)C(O)C(OC(C8O)OC(C(C8O)O)CO)C(C2OCC(C(O)5)OC(C(C5OC(O7)C(C(O)C(O)C(CO)7)OC(C(O)6)OC(C(O)C6O)CO)O)OC(C(O)3)C(CO)OC(OC(C4O)C(CO)OC(C4NC(C)=O)O)C3NC(C)=O)O)C(O)C(O)C(O)C1CO
INCHI: InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1
INCHIKEY: InChIKey=LRZHHNAKZUMMFF-KELFVZTASA-N
COLLISIONENERGY: 25.0
FORMULA: C52H88N2O41
RETENTIONTIME: 30.589
IONMODE: Positive
Links: MassBank FU000217; CHEMSPIDER 24606140; KEGG G00245; OligosaccharideDataBase man 530656; OligosaccharideDataBase2D map3 ODS=0.71 Amide=7.13;
Comment: PrecursorMz=1546.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 35
324.9	11
365.3	18
366.2	23
370.2	15
370.9	40
572.9	14
573.7	28
689.3	22
690.1	11
850.9	18
851.7	15
852.6	17
1012.4	21
1013.9	32
1014.7	16
1060	22
1174	13
1174.8	52
1175.8	131
1176.7	62
1177.4	14
1221.3	36
1222.8	21
1382.3	49
1382.9	11
1383.5	112
1384.4	119
1385.2	23
1543.1	26
1543.9	213
1544.6	634
1545.5	999
1546.5	853
1547.3	258
1548.1	17

NAME: Man6GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1546.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(OCC(O2)C(O)C(OC(C8O)OC(C(C8O)O)CO)C(C2OCC(C(O)5)OC(C(C5OC(O7)C(C(O)C(O)C(CO)7)OC(C(O)6)OC(C(O)C6O)CO)O)OC(C(O)3)C(CO)OC(OC(C4O)C(CO)OC(C4NC(C)=O)O)C3NC(C)=O)O)C(O)C(O)C(O)C1CO
INCHI: InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1
INCHIKEY: InChIKey=LRZHHNAKZUMMFF-KELFVZTASA-N
COLLISIONENERGY: 30.0
FORMULA: C52H88N2O41
RETENTIONTIME: 30.573
IONMODE: Positive
Links: MassBank FU000218; CHEMSPIDER 24606140; KEGG G00245; OligosaccharideDataBase man 530656; OligosaccharideDataBase2D map3 ODS=0.71 Amide=7.13;
Comment: PrecursorMz=1546.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 58
324.9	47
365.6	113
366.2	31
367	17
370.2	55
371	133
372	33
486.3	20
487.2	12
527.1	36
527.8	78
572.6	11
573.5	127
574.3	70
575.2	13
648.8	11
688.9	35
689.8	91
690.6	26
735	24
735.8	18
737.3	10
850.9	35
851.9	74
852.7	26
853.4	10
897.3	36
898.2	36
1012.1	23
1012.9	82
1013.8	122
1014.7	67
1015.3	16
1058.5	16
1059.3	64
1060.2	111
1061.1	10
1174	60
1174.7	263
1175.7	471
1176.5	269
1177.3	105
1220.5	27
1221.5	105
1222.4	48
1223.3	28
1381.3	13
1382.2	64
1383	290
1383.8	289
1384.8	210
1385.6	35
1543.4	140
1544.2	385
1545	698
1545.9	999
1546.9	615
1547.6	45

NAME: Man6GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1546.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(O1)(OCC(O2)C(O)C(OC(C8O)OC(C(C8O)O)CO)C(C2OCC(C(O)5)OC(C(C5OC(O7)C(C(O)C(O)C(CO)7)OC(C(O)6)OC(C(O)C6O)CO)O)OC(C(O)3)C(CO)OC(OC(C4O)C(CO)OC(C4NC(C)=O)O)C3NC(C)=O)O)C(O)C(O)C(O)C1CO
INCHI: InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1
INCHIKEY: InChIKey=LRZHHNAKZUMMFF-KELFVZTASA-N
COLLISIONENERGY: 35.0
FORMULA: C52H88N2O41
RETENTIONTIME: 30.606
IONMODE: Positive
Links: MassBank FU000219; CHEMSPIDER 24606140; KEGG G00245; OligosaccharideDataBase man 530656; OligosaccharideDataBase2D map3 ODS=0.71 Amide=7.13;
Comment: PrecursorMz=1546.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 59
324.6	219
325.4	96
365.5	275
366.3	262
367.2	42
370	64
370.6	469
371.5	126
372.2	31
486.6	84
487.4	32
527	75
527.8	205
528.6	87
532.3	36
573	178
573.9	406
575.1	86
688.8	105
689.7	251
690.5	102
691.2	47
735.1	48
736	113
737	41
850.8	122
851.9	175
852.8	79
896.9	48
897.8	56
899.3	27
1012.5	98
1013.4	392
1014.2	272
1015.1	114
1059	149
1059.9	187
1060.8	96
1061.7	29
1174.2	241
1175	631
1176.1	999
1177	346
1177.6	64
1220.7	60
1221.5	161
1222.1	34
1222.7	108
1381.7	24
1382.2	93
1382.9	192
1383.7	352
1384.7	288
1385.5	85
1543.7	84
1544.4	171
1545.2	486
1546.1	437
1547.1	273

NAME: Man7GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1708
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(O7)C(O)C(C(C7COC(C8OC(O9)C(O)C(C(O)C9CO)O)OC(C(C(O)8)O)CO)O)OC(C6O)OC(C(C6O)O)CO)CC(C3O)OC(C(C(OC(O5)C(C(C(O)C5CO)O)OC(O4)C(O)C(O)C(O)C(CO)4)3)O)OC(C(CO)1)C(C(NC(C)=O)C(OC(C2O)C(OC(C2NC(C)=O)O)CO)O1)O
INCHI: InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=LWZOTQFXKGNRCE-JJEIFUTQSA-N
COLLISIONENERGY: 30.0
FORMULA: C58H98N2O46
RETENTIONTIME: 35.409
IONMODE: Positive
Links: MassBank FU000220; CHEMSPIDER 24606141; KEGG G00432;
Comment: PrecursorMz=1708, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 49
325.1	24
334	19
365.3	61
365.9	12
366.6	22
370.5	19
486.6	12
528.1	43
573.1	56
574.1	63
575.6	13
688.6	18
689.4	72
690.8	67
699.7	12
736	29
852.2	15
856.7	11
898.3	13
1013.8	24
1014.8	13
1059.3	38
1060.4	19
1175.5	50
1176.8	26
1221.5	19
1222.4	21
1336.1	145
1337	179
1338	141
1338.9	156
1353.5	26
1383.5	24
1384.6	43
1543.5	23
1544.4	72
1545.3	123
1546	103
1546.7	49
1571.1	13
1610.7	22
1655	16
1704.9	41
1705.7	211
1706.5	683
1707.5	999
1708.1	151
1708.8	428
1709.4	63

NAME: Man7GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1708
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(O7)C(O)C(C(C7COC(C8OC(O9)C(O)C(C(O)C9CO)O)OC(C(C(O)8)O)CO)O)OC(C6O)OC(C(C6O)O)CO)CC(C3O)OC(C(C(OC(O5)C(C(C(O)C5CO)O)OC(O4)C(O)C(O)C(O)C(CO)4)3)O)OC(C(CO)1)C(C(NC(C)=O)C(OC(C2O)C(OC(C2NC(C)=O)O)CO)O1)O
INCHI: InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=LWZOTQFXKGNRCE-JJEIFUTQSA-N
COLLISIONENERGY: 35.0
FORMULA: C58H98N2O46
RETENTIONTIME: 35.291
IONMODE: Positive
Links: MassBank FU000221; CHEMSPIDER 24606141; KEGG G00432;
Comment: PrecursorMz=1708, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 54
323.7	46
324.7	287
365.9	164
370.6	226
371.3	539
527.1	49
527.8	163
528.6	161
572.9	43
574	466
574.7	98
648.8	44
665.3	52
689.4	212
690.1	71
734.5	57
736.1	68
851.3	105
852	65
852.7	145
1012.9	99
1014.2	50
1059.7	172
1060.8	140
1174.4	160
1175.3	250
1176.6	138
1177.5	51
1219.9	60
1221.4	185
1222.1	66
1223	60
1335.9	272
1336.4	48
1337	739
1338	691
1338.9	372
1381.8	51
1382.7	124
1383.8	475
1384.5	80
1498.2	99
1542.7	61
1543.3	222
1543.9	106
1544.8	319
1545.6	569
1546.7	238
1705	394
1706	799
1706.6	184
1707.2	999
1708.1	753
1708.9	357

NAME: Man7GlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1708
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(O7)C(O)C(C(C7COC(C8OC(O9)C(O)C(C(O)C9CO)O)OC(C(C(O)8)O)CO)O)OC(C6O)OC(C(C6O)O)CO)CC(C3O)OC(C(C(OC(O5)C(C(C(O)C5CO)O)OC(O4)C(O)C(O)C(O)C(CO)4)3)O)OC(C(CO)1)C(C(NC(C)=O)C(OC(C2O)C(OC(C2NC(C)=O)O)CO)O1)O
INCHI: InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=LWZOTQFXKGNRCE-JJEIFUTQSA-N
COLLISIONENERGY: 40.0
FORMULA: C58H98N2O46
RETENTIONTIME: 35.4
IONMODE: Positive
Links: MassBank FU000222; CHEMSPIDER 24606141; KEGG G00432;
Comment: PrecursorMz=1708, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 50
324.6	568
325.2	66
365.1	217
366.1	910
370.4	400
371.1	569
372	117
486.3	163
527.4	565
528.2	65
556	66
573.1	141
573.9	640
671.7	52
689.3	278
735.1	119
736.1	139
736.9	89
851	139
851.9	168
852.5	70
896.9	60
1012.5	76
1013.5	272
1014.4	160
1015.9	81
1058.8	77
1059.8	153
1174.3	108
1175.4	207
1177.1	66
1216.7	53
1220.8	93
1221.7	116
1335.3	57
1336.1	372
1337.1	312
1337.8	999
1338.5	53
1339.2	269
1384.2	136
1482.1	93
1544.1	53
1544.8	363
1545.7	329
1546.5	147
1705.6	251
1706.5	91
1707.4	411
1708.2	93

NAME: GlcNAc2Man2GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1670
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C7O)C(CO)OC(C7OC(C8NC(C)=O)OC(C(O)C8O)CO)OC(C(O)3)C(OC(O6)C(C(C(O)C6CO)O)NC(C)=O)C(OC3OC(C5CO)C(O)C(C(O5)OC(C4O)C(CO)OC(O)C(NC(C)=O)4)NC(C)=O)COC(O2)C(C(O)C(C2CO)O)OC(C(NC(C)=O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=MNWJVLHNHTWDPE-UVHZPMDKSA-N
COLLISIONENERGY: 25.0
FORMULA: C58H97N5O41
RETENTIONTIME: 24.553
IONMODE: Positive
Links: MassBank FU000223; CHEMSPIDER 24606142; KEGG G00490; OligosaccharideDataBase com 492959; OligosaccharideDataBase2D map5 ODS=1.02 Amide=6.11;
Comment: PrecursorMz=1670, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 74
364.9	36
365.5	11
366.1	48
370.2	24
370.9	67
527.1	34
528	22
545.6	19
567.9	22
568.5	86
569.2	41
573.2	125
574.1	111
689.1	13
729.7	51
730.8	75
731.7	22
735	43
735.9	36
891.2	19
892	32
893.1	69
894.2	11
897	12
897.8	24
899	20
932.9	24
933.9	30
934.8	12
937.6	40
938.3	24
939	69
939.9	24
1094.2	42
1095.2	81
1096.2	92
1097.5	12
1099.6	109
1100.4	159
1101.4	148
1102.3	43
1216.4	11
1260.6	15
1261.3	85
1262.1	178
1262.9	364
1263.8	89
1264.9	33
1297.1	53
1297.9	78
1298.8	171
1299.6	56
1300.5	19
1301.8	15
1302.5	47
1303.4	103
1304.1	10
1304.7	73
1463.1	15
1463.7	159
1464.5	539
1465.1	10
1465.6	844
1466.2	50
1466.7	368
1467.5	76
1665.7	26
1666.3	278
1667.4	999
1668	172
1668.6	973
1669.5	657
1670.1	131
1670.9	30

NAME: GlcNAc2Man2GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1670
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C7O)C(CO)OC(C7OC(C8NC(C)=O)OC(C(O)C8O)CO)OC(C(O)3)C(OC(O6)C(C(C(O)C6CO)O)NC(C)=O)C(OC3OC(C5CO)C(O)C(C(O5)OC(C4O)C(CO)OC(O)C(NC(C)=O)4)NC(C)=O)COC(O2)C(C(O)C(C2CO)O)OC(C(NC(C)=O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=MNWJVLHNHTWDPE-UVHZPMDKSA-N
COLLISIONENERGY: 30.0
FORMULA: C58H97N5O41
RETENTIONTIME: 24.62
IONMODE: Positive
Links: MassBank FU000224; CHEMSPIDER 24606142; KEGG G00490; OligosaccharideDataBase com 492959; OligosaccharideDataBase2D map5 ODS=1.02 Amide=6.11;
Comment: PrecursorMz=1670, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 75
325.1	52
365.6	364
366.3	59
370.4	282
371.5	134
527.3	95
528.1	96
546.2	54
567.9	207
568.8	490
569.4	92
572.9	393
573.8	863
574.5	154
575.4	36
689.7	100
729.6	72
730.6	335
731.4	125
734.8	49
735.7	189
736.4	68
891.5	122
892.7	220
893.5	76
896.5	42
897.4	115
898.3	47
932.7	44
933.5	67
934.6	47
937.4	39
938.2	190
939.1	188
940	71
1059.2	45
1094.2	65
1094.9	122
1095.6	299
1096.5	152
1098.9	43
1099.6	306
1100.1	34
1100.7	659
1101.5	181
1102.3	109
1216.8	30
1260.6	82
1261.3	282
1262.3	672
1263.3	455
1264.1	174
1296.4	31
1297	73
1297.7	255
1298.5	238
1299.4	269
1300.2	54
1302.1	65
1302.8	193
1303.8	216
1304.6	80
1463.3	99
1464	537
1464.8	785
1465.8	999
1466.9	446
1467.6	66
1665.7	45
1666.4	220
1667.2	346
1668.1	733
1668.9	328
1669.7	262
1670.3	53

NAME: GlcNAc2Man2GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1670
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C7O)C(CO)OC(C7OC(C8NC(C)=O)OC(C(O)C8O)CO)OC(C(O)3)C(OC(O6)C(C(C(O)C6CO)O)NC(C)=O)C(OC3OC(C5CO)C(O)C(C(O5)OC(C4O)C(CO)OC(O)C(NC(C)=O)4)NC(C)=O)COC(O2)C(C(O)C(C2CO)O)OC(C(NC(C)=O)1)OC(C(O)C(O)1)CO
INCHI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
INCHIKEY: InChIKey=MNWJVLHNHTWDPE-UVHZPMDKSA-N
COLLISIONENERGY: 35.0
FORMULA: C58H97N5O41
RETENTIONTIME: 24.612
IONMODE: Positive
Links: MassBank FU000225; CHEMSPIDER 24606142; KEGG G00490; OligosaccharideDataBase com 492959; OligosaccharideDataBase2D map5 ODS=1.02 Amide=6.11;
Comment: PrecursorMz=1670, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 63
365.1	114
365.8	417
366.4	49
370	87
370.7	559
371.5	58
383.7	61
527	85
527.7	199
546	40
568.2	382
569.1	308
573	292
573.7	999
574.4	235
575.1	69
688.8	40
689.8	85
729.7	167
730.6	268
731.5	120
734.9	67
736	214
891.4	54
892.2	155
893.2	116
894.1	37
897.2	68
898.2	44
932.5	36
933.6	75
935.2	41
937.7	80
938.9	179
1060.1	44
1093.9	45
1094.8	191
1095.8	239
1096.5	80
1099.1	58
1099.9	247
1100.9	255
1101.9	120
1260.8	47
1261.5	184
1262.5	404
1263.3	242
1264.2	81
1296.8	54
1297.7	141
1298.9	141
1299.8	61
1302.9	46
1303.9	112
1463.9	93
1464.8	333
1465.5	108
1466.3	251
1467.2	60
1666.9	62
1667.9	104
1669	110
1669.8	35

NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C9NC(C)=O)OC(C(C9O)O)CO)(C6OC(O8)C(C(O)C(C8CO)O)OC(C7NC(C)=O)OC(C(C(O)7)O)CO)C(OC(C6O)OC(C4O)C(CO)OC(OC(C5CO)C(O)C(C(O)O5)NC(C)=O)C4NC(C)=O)COC(O1)C(OC(O3)C(C(O)C(C(CO)3)OC(C(O)2)OC(C(C2O)O)CO)NC(C)=O)C(O)C(C1CO)O
INCHI: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
INCHIKEY: InChIKey=NJMHOTZUOLYJOC-ZZBLBEGESA-N
COLLISIONENERGY: 25.0
FORMULA: C64H107N5O46
RETENTIONTIME: 28.782
IONMODE: Positive
Links: MassBank FU000226; CHEMSPIDER 24606143; KEGG G00661; OligosaccharideDataBase com 492606; OligosaccharideDataBase2D map5 ODS=0.98 Amide=6.82;
Comment: PrecursorMz=1833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 49
365.7	195
366.4	29
371.1	46
568.9	41
573.3	35
574.2	62
575	21
689.9	21
731.2	31
760.7	20
892.1	32
893.4	25
938.8	26
939.6	23
1095.3	31
1096.1	67
1097.4	26
1099.9	28
1101	104
1102.2	74
1261.3	34
1262.2	109
1263.1	171
1263.9	97
1264.7	63
1303.9	49
1304.9	37
1459.8	25
1460.6	78
1461.3	31
1462	94
1463	38
1464	125
1464.6	40
1465.3	385
1466.1	259
1466.9	325
1467.7	172
1468.4	38
1626.5	43
1627.3	33
1628.6	56
1828.7	39
1829.4	475
1830.3	751
1831.4	999
1832.3	531
1833.1	164
1833.8	23

NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C9NC(C)=O)OC(C(C9O)O)CO)(C6OC(O8)C(C(O)C(C8CO)O)OC(C7NC(C)=O)OC(C(C(O)7)O)CO)C(OC(C6O)OC(C4O)C(CO)OC(OC(C5CO)C(O)C(C(O)O5)NC(C)=O)C4NC(C)=O)COC(O1)C(OC(O3)C(C(O)C(C(CO)3)OC(C(O)2)OC(C(C2O)O)CO)NC(C)=O)C(O)C(C1CO)O
INCHI: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
INCHIKEY: InChIKey=NJMHOTZUOLYJOC-ZZBLBEGESA-N
COLLISIONENERGY: 30.0
FORMULA: C64H107N5O46
RETENTIONTIME: 28.74
IONMODE: Positive
Links: MassBank FU000227; CHEMSPIDER 24606143; KEGG G00661; OligosaccharideDataBase com 492606; OligosaccharideDataBase2D map5 ODS=0.98 Amide=6.82;
Comment: PrecursorMz=1833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 84
324.6	26
365	125
365.7	456
366.5	119
367.3	73
370.4	122
371.1	52
371.9	71
383.3	31
527.1	28
528	104
529.2	28
568.2	81
569.2	142
570.1	26
573	187
574	353
575.1	78
575.9	21
689.5	36
729.7	40
730.5	86
731.2	132
732.4	30
735.8	73
737	27
892	33
892.9	111
893.8	47
894.8	21
896.8	34
898.4	30
933.1	34
934.2	52
938.2	81
939.2	107
940	62
1055.8	34
1059.5	23
1060.2	52
1061.1	31
1094.3	26
1095.3	92
1096	150
1096.9	76
1097.7	41
1099.5	59
1100.3	120
1101.2	312
1101.8	23
1102.5	144
1257.2	27
1258.1	21
1258.6	36
1260.9	33
1261.7	216
1262.9	345
1263.7	323
1264.5	93
1265.5	41
1302.5	33
1303.6	45
1304.4	57
1459.1	62
1459.9	61
1460.7	142
1461.5	119
1462.3	61
1463.5	187
1464.6	410
1465.5	687
1466.3	999
1467.1	525
1468	234
1468.8	45
1627.4	58
1628.3	120
1629.3	48
1828.4	52
1829.3	461
1830.1	250
1830.8	467
1831.7	879
1832.6	250

NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C9NC(C)=O)OC(C(C9O)O)CO)(C6OC(O8)C(C(O)C(C8CO)O)OC(C7NC(C)=O)OC(C(C(O)7)O)CO)C(OC(C6O)OC(C4O)C(CO)OC(OC(C5CO)C(O)C(C(O)O5)NC(C)=O)C4NC(C)=O)COC(O1)C(OC(O3)C(C(O)C(C(CO)3)OC(C(O)2)OC(C(C2O)O)CO)NC(C)=O)C(O)C(C1CO)O
INCHI: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
INCHIKEY: InChIKey=NJMHOTZUOLYJOC-ZZBLBEGESA-N
COLLISIONENERGY: 35.0
FORMULA: C64H107N5O46
RETENTIONTIME: 28.875
IONMODE: Positive
Links: MassBank FU000228; CHEMSPIDER 24606143; KEGG G00661; OligosaccharideDataBase com 492606; OligosaccharideDataBase2D map5 ODS=0.98 Amide=6.82;
Comment: PrecursorMz=1833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 85
325	20
365.1	304
366	999
367.1	165
367.7	40
370.5	216
371.2	159
372.2	46
383.8	32
527.1	30
527.7	107
528.6	46
529.4	22
545.9	25
551	28
567.8	39
568.6	276
569.3	118
570.5	24
573.2	267
574	532
574.9	168
575.8	40
576.7	21
688.7	24
689.5	44
690.7	41
730	84
730.9	179
732	138
735.4	42
736.1	149
737.1	52
892	56
892.8	204
893.6	78
894.6	45
897.1	27
898.1	51
899.2	32
935	24
938.5	103
939.4	53
940.2	55
1055.2	39
1060.6	36
1094.9	120
1096	190
1097.1	76
1097.8	33
1099.3	27
1100.2	148
1101	216
1101.6	68
1102.3	162
1103.3	20
1257.8	34
1258.9	31
1260.8	30
1261.7	105
1262.6	287
1263.7	381
1264.6	110
1304.2	43
1305.1	64
1458.5	22
1459.7	81
1460.4	66
1461.1	152
1462	157
1462.9	71
1463.8	46
1464.5	242
1465.4	508
1466.2	280
1466.9	460
1467.9	199
1627.7	61
1629.1	38
1828.8	58
1829.6	168
1830.7	201
1831.9	140
1832.6	75
1833.5	36

NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C9O)(C(NC(C)=O)C(OC9CO)OC(C8O)C(OC(C8O)CO)OCC(C(OC(O7)C(C(O)C(O)C7CO)NC(C)=O)3)OC(C(C3OC(C(OC(C6NC(C)=O)OC(C(C6O)OC(C5O)OC(CO)C(C5O)O)CO)4)OC(C(O)C(O)4)CO)O)OC(C(O)1)C(OC(OC(C2O)C(OC(C2NC(C)=O)O)CO)C1NC(C)=O)CO)O
INCHI: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
INCHIKEY: InChIKey=KQQGGCZHLHGDHS-ZZBLBEGESA-N
COLLISIONENERGY: 25.0
FORMULA: C64H107N5O46
RETENTIONTIME: 29.313
IONMODE: Positive
Links: MassBank FU000229; CHEMSPIDER 24606144; KEGG G00660; OligosaccharideDataBase com 492236; OligosaccharideDataBase2D map5 ODS=0.95 Amide=6.84;
Comment: PrecursorMz=1833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 48
311.2	56
365.4	115
366.5	65
370.5	107
406.9	43
572.7	54
573.4	28
689.4	42
730.2	74
731.6	39
735.3	53
893.3	51
896.1	22
932.3	21
938.9	25
1054.8	20
1099.7	23
1100.7	34
1101.9	46
1257.5	20
1258.4	35
1261	23
1262.4	65
1263.3	244
1264.2	116
1266.5	25
1460.9	103
1462.2	35
1463.3	47
1464.7	451
1465.3	32
1465.9	218
1467	253
1626.1	44
1627.1	34
1628.1	74
1629.4	35
1630.5	30
1670.3	27
1670.9	28
1828.2	26
1829.1	103
1829.8	404
1830.7	668
1831.2	25
1831.8	999
1832.4	75
1832.9	585

NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C9O)(C(NC(C)=O)C(OC9CO)OC(C8O)C(OC(C8O)CO)OCC(C(OC(O7)C(C(O)C(O)C7CO)NC(C)=O)3)OC(C(C3OC(C(OC(C6NC(C)=O)OC(C(C6O)OC(C5O)OC(CO)C(C5O)O)CO)4)OC(C(O)C(O)4)CO)O)OC(C(O)1)C(OC(OC(C2O)C(OC(C2NC(C)=O)O)CO)C1NC(C)=O)CO)O
INCHI: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
INCHIKEY: InChIKey=KQQGGCZHLHGDHS-ZZBLBEGESA-N
COLLISIONENERGY: 30.0
FORMULA: C64H107N5O46
RETENTIONTIME: 29.094
IONMODE: Positive
Links: MassBank FU000230; CHEMSPIDER 24606144; KEGG G00660; OligosaccharideDataBase com 492236; OligosaccharideDataBase2D map5 ODS=0.95 Amide=6.84;
Comment: PrecursorMz=1833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 81
326.1	27
365.2	98
366.1	794
366.8	21
367.6	33
370.2	165
371.1	159
385.4	36
528.1	90
568.2	172
569	132
569.7	48
573.2	165
574	351
574.7	38
575.3	68
659	22
690.1	31
693.6	24
730.6	21
731.2	135
732.6	100
735.7	35
891.8	38
892.5	90
893.5	39
897.4	48
898.4	36
934	29
936.1	31
937.7	33
938.6	26
939.2	84
940.3	25
1055.5	26
1059.2	28
1060.6	28
1094.3	117
1095.9	119
1097.2	231
1097.8	25
1099.2	45
1100.8	372
1102.1	357
1102.9	103
1217.3	31
1257.2	26
1258.1	66
1259.3	28
1261.2	77
1262.2	147
1263	556
1263.9	258
1264.7	153
1304	45
1305	44
1305.8	42
1423.5	26
1459.7	102
1461	152
1462	64
1462.7	24
1463.7	62
1464.5	455
1465.2	630
1466	801
1467.1	635
1468.3	93
1627.3	35
1628.1	77
1629	102
1629.8	48
1667.8	37
1826.7	21
1828.3	24
1828.9	85
1829.6	255
1830.4	588
1831.4	999
1832.4	248
1833.2	41

NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C9O)(C(NC(C)=O)C(OC9CO)OC(C8O)C(OC(C8O)CO)OCC(C(OC(O7)C(C(O)C(O)C7CO)NC(C)=O)3)OC(C(C3OC(C(OC(C6NC(C)=O)OC(C(C6O)OC(C5O)OC(CO)C(C5O)O)CO)4)OC(C(O)C(O)4)CO)O)OC(C(O)1)C(OC(OC(C2O)C(OC(C2NC(C)=O)O)CO)C1NC(C)=O)CO)O
INCHI: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
INCHIKEY: InChIKey=KQQGGCZHLHGDHS-ZZBLBEGESA-N
COLLISIONENERGY: 35.0
FORMULA: C64H107N5O46
RETENTIONTIME: 29.178
IONMODE: Positive
Links: MassBank FU000231; CHEMSPIDER 24606144; KEGG G00660; OligosaccharideDataBase com 492236; OligosaccharideDataBase2D map5 ODS=0.95 Amide=6.84;
Comment: PrecursorMz=1833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 81
326.1	41
327.4	42
364.5	31
365.3	299
366.1	878
366.8	126
370.3	144
371	215
383	61
488.3	64
497	40
527.9	252
529.1	46
530.1	50
545.6	107
568.2	71
568.9	334
570.3	157
572.7	44
573.3	401
574.2	573
575.2	197
576	71
672	59
711.5	101
729.8	45
730.7	391
731.7	39
732.4	61
735.4	56
736.2	81
737.4	71
891.9	56
892.9	102
897.4	143
899.3	275
934.3	94
935.2	112
938.3	47
939.3	261
1055.5	80
1059.2	59
1060.6	30
1094.8	195
1096.1	168
1096.8	113
1100.1	66
1100.7	90
1101.5	253
1102.4	89
1103.6	31
1256.3	33
1257.1	64
1260.6	47
1261.6	211
1263.1	148
1264.3	376
1265.3	71
1301.8	38
1304	86
1304.9	84
1458.8	44
1459.6	87
1460.9	163
1461.8	272
1462.3	52
1464	126
1465.1	366
1466	999
1466.6	106
1467.2	570
1467.8	68
1625.1	43
1627	75
1628.4	66
1629.3	109
1829.4	144
1830.5	61
1831.2	198
1832.3	134
1833	40

NAME: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1O)(C(OC(C8COC(C9O)OC(C(O)C9O)C)C(C(NC(C)=O)C(O)O8)O)OC(CO)C1OC(C(O)4)OC(C(OC(O7)C(NC(C)=O)C(O)C(C(CO)7)O)C(OC(O5)C(OC(C6NC(C)=O)OC(C(C6O)O)CO)C(O)C(O)C5CO)4)COC(O2)C(OC(O3)C(C(C(C3CO)O)O)NC(C)=O)C(O)C(C2CO)O)NC(C)=O
INCHI: InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1
INCHIKEY: InChIKey=LGIFPLOCVVLNMS-HNHLYWLCSA-N
COLLISIONENERGY: 25.0
FORMULA: C64H107N5O45
RETENTIONTIME: 26.955
IONMODE: Positive
Links: MassBank FU000232; CHEMSPIDER 24606145; KEGG G00452; OligosaccharideDataBase com 504005; OligosaccharideDataBase2D map6 ODS=1.46 Amide=6.50;
Comment: PrecursorMz=1816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 54
365	30
370.8	11
516.7	16
533.1	16
546	26
568	43
572.2	13
574.6	11
720.3	20
730.9	11
734.8	11
892.4	12
893.2	10
933.7	28
938.9	44
1084.6	41
1094	20
1095	50
1096.2	45
1242.1	11
1244.9	10
1246.9	22
1290.8	10
1297.8	27
1298.5	23
1299.1	28
1364.9	16
1406.6	16
1407.4	37
1408.2	84
1409.5	56
1410.3	19
1449.5	17
1465.8	26
1592.9	12
1608.9	11
1609.6	126
1610.4	135
1611.3	324
1612	160
1612.6	206
1667.6	15
1741.2	20
1787.5	20
1810.4	18
1811.7	118
1812.3	14
1812.9	399
1813.6	183
1814.3	999
1815.3	585
1816.2	252
1817	23
1836.2	14

NAME: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1O)(C(OC(C8COC(C9O)OC(C(O)C9O)C)C(C(NC(C)=O)C(O)O8)O)OC(CO)C1OC(C(O)4)OC(C(OC(O7)C(NC(C)=O)C(O)C(C(CO)7)O)C(OC(O5)C(OC(C6NC(C)=O)OC(C(C6O)O)CO)C(O)C(O)C5CO)4)COC(O2)C(OC(O3)C(C(C(C3CO)O)O)NC(C)=O)C(O)C(C2CO)O)NC(C)=O
INCHI: InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1
INCHIKEY: InChIKey=LGIFPLOCVVLNMS-HNHLYWLCSA-N
COLLISIONENERGY: 30.0
FORMULA: C64H107N5O45
RETENTIONTIME: 26.988
IONMODE: Positive
Links: MassBank FU000233; CHEMSPIDER 24606145; KEGG G00452; OligosaccharideDataBase com 504005; OligosaccharideDataBase2D map6 ODS=1.46 Amide=6.50;
Comment: PrecursorMz=1816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 55
349.9	142
365.7	229
370.5	145
527.4	108
568.2	93
573.3	170
672.1	67
674.1	91
689.1	55
719.6	126
720.5	53
730.3	96
732	60
876.7	85
892.3	51
893.4	127
895.9	85
933.3	155
934.6	51
1095	171
1095.7	92
1096.7	117
1240.2	57
1245.4	98
1246.3	93
1247.4	94
1262.2	77
1263.3	106
1297.8	151
1298.9	407
1299.8	110
1300.9	77
1316.5	64
1406.6	65
1407.5	83
1408.3	229
1409.2	241
1448.6	68
1450.4	58
1609.6	359
1610.6	435
1611.4	324
1612.2	732
1612.9	240
1614	64
1798	56
1811.6	163
1812.6	517
1813.5	999
1814	55
1814.5	956
1815.2	54
1815.7	903
1816.4	267
1817	63

NAME: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1816
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C1O)(C(OC(C8COC(C9O)OC(C(O)C9O)C)C(C(NC(C)=O)C(O)O8)O)OC(CO)C1OC(C(O)4)OC(C(OC(O7)C(NC(C)=O)C(O)C(C(CO)7)O)C(OC(O5)C(OC(C6NC(C)=O)OC(C(C6O)O)CO)C(O)C(O)C5CO)4)COC(O2)C(OC(O3)C(C(C(C3CO)O)O)NC(C)=O)C(O)C(C2CO)O)NC(C)=O
INCHI: InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1
INCHIKEY: InChIKey=LGIFPLOCVVLNMS-HNHLYWLCSA-N
COLLISIONENERGY: 35.0
FORMULA: C64H107N5O45
RETENTIONTIME: 26.921
IONMODE: Positive
Links: MassBank FU000234; CHEMSPIDER 24606145; KEGG G00452; OligosaccharideDataBase com 504005; OligosaccharideDataBase2D map6 ODS=1.46 Amide=6.50;
Comment: PrecursorMz=1816, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 63
349.2	177
350.2	114
365.3	648
366.2	380
370.7	833
371.5	215
372.2	154
497.5	193
517.2	149
527.1	123
527.8	261
568	147
569	529
573	198
573.9	503
575	563
718.8	249
720.1	134
730.2	999
735.9	384
881.5	185
891.3	119
893.1	292
910.9	132
998	138
1043	103
1080	107
1084.4	115
1093.9	245
1095.9	308
1096.7	206
1100.9	343
1102.2	150
1205.6	126
1217.5	173
1246.2	115
1247.1	186
1261.6	282
1262.8	370
1296.8	203
1297.6	251
1298.8	694
1300.1	508
1302.6	117
1407	387
1407.7	117
1408.3	599
1409.9	352
1447.5	107
1450.4	251
1463.3	111
1466.6	108
1609.5	315
1610.4	906
1611.6	707
1612.4	449
1613.3	175
1752.4	405
1812.9	300
1813.8	589
1814.9	355
1815.6	174
1816.3	228

NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1978
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C8O)(OC(O%10)C(NC(C)=O)C(C(C(CO)%10)OC(O9)C(O)C(C(O)C9CO)O)O)C(OC(C(O)8)CO)OCC(C(OC(O7)C(C(C(C(CO)7)O)O)NC(C)=O)1)OC(OC(C4CO)C(C(C(OC(C(O)5)C(COC(O6)C(O)C(C(O)C6C)O)OC(O)C(NC(C)=O)5)O4)NC(C)=O)O)C(C1OC(C2OC(C(NC(C)=O)3)OC(CO)C(C3O)O)OC(C(O)C2O)CO)O
INCHI: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
INCHIKEY: InChIKey=KNMJILKSMXODBE-KKAKRDGQSA-N
COLLISIONENERGY: 25.0
FORMULA: C70H117N5O50
RETENTIONTIME: 30.847
IONMODE: Positive
Links: MassBank FU000235; CHEMSPIDER 24606146; KEGG G00445; OligosaccharideDataBase com 503730; OligosaccharideDataBase2D map6 ODS=1.43 Amide=7.18;
Comment: PrecursorMz=1978, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 64
364.8	13
365.5	149
366.3	66
367	11
370.5	21
516.7	16
527.7	13
568.1	36
573.2	33
719.4	27
730.6	43
731.4	14
891.7	12
893.9	17
898.1	13
910.7	11
1094.7	35
1096	46
1097	15
1100.8	32
1241.4	13
1242.7	14
1245	44
1246.1	22
1246.9	33
1257.4	13
1262.3	16
1407	20
1407.7	86
1408.3	11
1408.9	109
1409.7	22
1448.5	22
1449.6	26
1458.9	57
1459.7	33
1460.4	79
1461.2	43
1461.9	13
1464.7	23
1465.7	10
1466.6	14
1569.6	21
1609.3	38
1610.1	250
1610.6	14
1611.2	404
1612.1	230
1613	128
1613.7	17
1771.3	12
1772.1	35
1773.1	61
1774.3	30
1831.2	14
1918.9	15
1973.5	97
1974.2	263
1975	700
1975.9	897
1976.5	123
1977.1	999
1977.9	384
1978.8	38

NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1978
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C8O)(OC(O%10)C(NC(C)=O)C(C(C(CO)%10)OC(O9)C(O)C(C(O)C9CO)O)O)C(OC(C(O)8)CO)OCC(C(OC(O7)C(C(C(C(CO)7)O)O)NC(C)=O)1)OC(OC(C4CO)C(C(C(OC(C(O)5)C(COC(O6)C(O)C(C(O)C6C)O)OC(O)C(NC(C)=O)5)O4)NC(C)=O)O)C(C1OC(C2OC(C(NC(C)=O)3)OC(CO)C(C3O)O)OC(C(O)C2O)CO)O
INCHI: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
INCHIKEY: InChIKey=KNMJILKSMXODBE-KKAKRDGQSA-N
COLLISIONENERGY: 30.0
FORMULA: C70H117N5O50
RETENTIONTIME: 30.881
IONMODE: Positive
Links: MassBank FU000236; CHEMSPIDER 24606146; KEGG G00445; OligosaccharideDataBase com 503730; OligosaccharideDataBase2D map6 ODS=1.43 Amide=7.18;
Comment: PrecursorMz=1978, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 77
365.1	220
365.9	392
367.3	39
370.5	22
371.4	45
511.8	22
516.8	28
528	43
568.1	67
568.8	57
573.3	100
574.1	59
720.1	68
729.5	31
730.4	39
731	139
731.6	22
736.1	27
881.8	24
891.5	57
892.7	64
933.5	26
934.4	23
939	46
939.8	25
1043.2	21
1046.2	25
1083.9	53
1094.5	86
1095.3	33
1096.1	47
1099.4	38
1100.3	32
1101.8	34
1241.1	26
1245.7	81
1246.6	96
1247.4	72
1257.5	76
1258.3	22
1261.6	34
1262.5	22
1263.3	36
1407	27
1407.8	134
1408.6	140
1409.5	258
1410.2	23
1448.1	37
1450.1	24
1458.8	62
1459.3	22
1459.9	235
1460.9	114
1461.7	39
1462.4	22
1464.9	23
1466.3	44
1609.2	110
1610	549
1610.7	218
1611.3	789
1612.2	509
1612.9	156
1614.1	24
1771.9	30
1772.6	144
1773.7	86
1774.4	26
1896.1	32
1973.5	99
1974.2	328
1975.1	594
1976	999
1977	820
1977.8	365
1978.6	91

NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1978
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C8O)(OC(O%10)C(NC(C)=O)C(C(C(CO)%10)OC(O9)C(O)C(C(O)C9CO)O)O)C(OC(C(O)8)CO)OCC(C(OC(O7)C(C(C(C(CO)7)O)O)NC(C)=O)1)OC(OC(C4CO)C(C(C(OC(C(O)5)C(COC(O6)C(O)C(C(O)C6C)O)OC(O)C(NC(C)=O)5)O4)NC(C)=O)O)C(C1OC(C2OC(C(NC(C)=O)3)OC(CO)C(C3O)O)OC(C(O)C2O)CO)O
INCHI: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
INCHIKEY: InChIKey=KNMJILKSMXODBE-KKAKRDGQSA-N
COLLISIONENERGY: 35.0
FORMULA: C70H117N5O50
RETENTIONTIME: 30.864
IONMODE: Positive
Links: MassBank FU000237; CHEMSPIDER 24606146; KEGG G00445; OligosaccharideDataBase com 503730; OligosaccharideDataBase2D map6 ODS=1.43 Amide=7.18;
Comment: PrecursorMz=1978, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 80
349.7	55
365	178
365.8	999
366.4	274
367.2	96
370.4	114
371.3	181
517.2	67
518.5	50
528	154
567.7	102
569	178
573.6	362
574.3	158
719.9	239
720.8	66
729.9	86
730.9	365
732.1	59
733.4	69
735.2	86
736.6	101
891.4	144
892.2	107
893	216
896.7	109
897.5	78
898.4	50
910.8	47
933.1	48
934.1	44
938.4	41
939.1	103
1085.4	140
1094.7	211
1095.8	165
1096.8	71
1099.7	85
1100.7	136
1102.7	45
1245.6	198
1246.4	114
1247.1	193
1247.8	53
1257	110
1257.8	48
1258.9	53
1262.7	111
1404.2	43
1406.5	152
1407.7	215
1408.6	361
1409.3	57
1410	156
1448.2	50
1449.8	104
1451	50
1458.8	107
1459.8	310
1461.2	196
1462.5	109
1465.6	115
1466.6	43
1609.1	128
1609.8	474
1610.7	666
1611.5	948
1612.3	403
1613	343
1772	92
1773.1	100
1773.9	66
1774.5	42
1812.8	51
1973.8	212
1974.8	555
1975.8	325
1976.7	753
1977.4	66
1978	303

NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1978
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C2OCC(C(OC(C(NC(C)=O)%10)OC(C(O)C(O)%10)CO)3)OC(OC(C(O)9)C(OC(C(NC(C)=O)9)OC(C8O)C(OC(C8NC(C)=O)O)COC(O7)C(C(O)C(C7C)O)O)CO)C(O)C3OC(O6)C(C(O)C(C6CO)O)OC(C(NC(C)=O)5)OC(C(C(O)5)OC(O4)C(O)C(O)C(O)C4CO)CO)C(C(O)C(O2)CO)O)(O1)C(NC(C)=O)C(C(O)C(CO)1)O
INCHI: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
INCHIKEY: InChIKey=XLVQONNNXNCFCA-KKAKRDGQSA-N
COLLISIONENERGY: 25.0
FORMULA: C70H117N5O50
RETENTIONTIME: 31.58
IONMODE: Positive
Links: MassBank FU000238; CHEMSPIDER 24606147; KEGG G00677; OligosaccharideDataBase com 503387; OligosaccharideDataBase2D map6 ODS=1.38 Amide=7.37;
Comment: PrecursorMz=1978, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 60
365.7	313
381	46
412	44
468.8	44
516.7	112
664.2	47
719.9	143
730.3	109
819.1	161
821.6	48
827.6	44
882.2	76
891.4	108
893.7	139
909.6	65
912.6	44
940.2	43
1009.6	46
1052.6	50
1056.8	42
1095	147
1246.5	110
1250.6	52
1256.5	125
1258	51
1265.9	48
1296.2	203
1362.3	43
1408.7	209
1409.6	205
1449.1	60
1450	75
1459	83
1459.9	340
1460.7	67
1461.6	81
1469.5	41
1557.1	45
1578.6	43
1609.7	168
1610.9	443
1611.7	144
1612.4	43
1653.1	44
1771.6	51
1772.7	195
1773.6	174
1774.3	110
1775.5	58
1796.9	146
1827.1	168
1891.8	56
1950.6	392
1973	166
1974	304
1974.7	999
1975.4	293
1976.1	988
1976.8	360
1977.6	910

NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1978
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C2OCC(C(OC(C(NC(C)=O)%10)OC(C(O)C(O)%10)CO)3)OC(OC(C(O)9)C(OC(C(NC(C)=O)9)OC(C8O)C(OC(C8NC(C)=O)O)COC(O7)C(C(O)C(C7C)O)O)CO)C(O)C3OC(O6)C(C(O)C(C6CO)O)OC(C(NC(C)=O)5)OC(C(C(O)5)OC(O4)C(O)C(O)C(O)C4CO)CO)C(C(O)C(O2)CO)O)(O1)C(NC(C)=O)C(C(O)C(CO)1)O
INCHI: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
INCHIKEY: InChIKey=XLVQONNNXNCFCA-KKAKRDGQSA-N
COLLISIONENERGY: 30.0
FORMULA: C70H117N5O50
RETENTIONTIME: 31.336
IONMODE: Positive
Links: MassBank FU000239; CHEMSPIDER 24606147; KEGG G00677; OligosaccharideDataBase com 503387; OligosaccharideDataBase2D map6 ODS=1.38 Amide=7.37;
Comment: PrecursorMz=1978, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 70
365.6	375
366.2	143
369.5	79
370.8	209
442	81
489.3	93
527.1	72
546	96
547.3	83
568.3	192
569.2	210
574.1	83
616	71
688.3	75
689.4	118
713.5	78
730.7	154
735.1	144
741.5	186
897.5	81
938	106
992.6	132
998	95
1034.5	80
1053.4	94
1081.2	71
1084.1	235
1099.9	103
1100.5	81
1144.9	73
1244.8	121
1246.1	96
1246.9	384
1250.7	73
1256.2	111
1258.4	117
1259.6	122
1262.4	115
1356.6	101
1373.4	83
1398.6	94
1406.4	101
1407.4	234
1408.4	227
1409.1	95
1448.4	107
1449.8	109
1460.1	120
1460.9	94
1462.2	121
1609.1	181
1609.8	170
1610.5	283
1611.3	524
1612.1	189
1613	431
1772.4	191
1773.7	84
1775.5	120
1811.2	105
1861.2	77
1880.5	124
1932	97
1972.4	74
1973.8	101
1974.7	489
1975.6	813
1976.6	999
1977.6	171
1978.9	227

NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1978
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(OC(C2OCC(C(OC(C(NC(C)=O)%10)OC(C(O)C(O)%10)CO)3)OC(OC(C(O)9)C(OC(C(NC(C)=O)9)OC(C8O)C(OC(C8NC(C)=O)O)COC(O7)C(C(O)C(C7C)O)O)CO)C(O)C3OC(O6)C(C(O)C(C6CO)O)OC(C(NC(C)=O)5)OC(C(C(O)5)OC(O4)C(O)C(O)C(O)C4CO)CO)C(C(O)C(O2)CO)O)(O1)C(NC(C)=O)C(C(O)C(CO)1)O
INCHI: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
INCHIKEY: InChIKey=XLVQONNNXNCFCA-KKAKRDGQSA-N
COLLISIONENERGY: 35.0
FORMULA: C70H117N5O50
RETENTIONTIME: 31.394
IONMODE: Positive
Links: MassBank FU000240; CHEMSPIDER 24606147; KEGG G00677; OligosaccharideDataBase com 503387; OligosaccharideDataBase2D map6 ODS=1.38 Amide=7.37;
Comment: PrecursorMz=1978, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 74
306.5	75
365.6	616
366.2	262
369.3	93
441.9	75
527.2	104
568.1	109
569.2	386
574.1	149
638.2	73
689.6	151
713.5	113
730.8	207
777.5	104
800.3	82
897.5	117
938	174
998	157
1051.4	87
1056.6	97
1084.1	388
1088.8	98
1100.4	134
1144.9	129
1146.8	88
1243.7	73
1245.6	124
1246.8	368
1251	75
1254.9	87
1258.3	171
1259.6	194
1260.8	110
1262.6	133
1384.4	97
1398.6	160
1406.4	162
1407.2	250
1408.2	143
1409.1	169
1445.2	73
1448.4	172
1449.8	185
1459.6	89
1460.2	77
1460.9	167
1461.5	128
1462.3	109
1491	74
1495.8	78
1593.8	76
1609.1	167
1609.8	296
1611	869
1612.3	302
1613	292
1725.9	84
1771.4	84
1772.5	246
1773.7	145
1775.5	201
1780.3	103
1798.2	74
1811.2	157
1813.2	75
1836.1	70
1852.9	74
1861.4	100
1932	174
1974.8	999
1975.8	959
1976.7	940
1977.6	289
1978.9	417

NAME: ManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1OC(O4)C(O)C(O)C(O)C4CO)OC(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(O)C(NC(C)=O)2)CO)C(NC(C)=O)C(O)1
INCHI: InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
INCHIKEY: InChIKey=ASOANYACTYMGJF-HFGADFBFSA-N
COLLISIONENERGY: 10.0
FORMULA: C28H48N2O20
RETENTIONTIME: 26.196
IONMODE: Positive
Links: MassBank FU000241; CHEMSPIDER 24606148;
Comment: PrecursorMz=882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 V
Num Peaks: 7
365.7	13
736	18
880.5	16
881	570
882	999
882.7	238
883.6	45

NAME: ManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1OC(O4)C(O)C(O)C(O)C4CO)OC(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(O)C(NC(C)=O)2)CO)C(NC(C)=O)C(O)1
INCHI: InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
INCHIKEY: InChIKey=ASOANYACTYMGJF-HFGADFBFSA-N
COLLISIONENERGY: 20.0
FORMULA: C28H48N2O20
RETENTIONTIME: 26.035
IONMODE: Positive
Links: MassBank FU000242; CHEMSPIDER 24606148;
Comment: PrecursorMz=882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 41
324.7	30
353.3	19
365.4	265
366.2	160
370.2	41
370.9	156
371.5	14
403.2	13
511.3	76
512	107
513.3	19
515.9	49
516.6	210
517.4	20
526.8	11
573.3	83
574.3	83
627.9	12
672.2	13
688.6	14
689.4	12
690.2	28
692.3	15
703.8	10
719.9	15
720.6	16
729.6	11
735.2	243
736.1	209
736.8	39
737.4	12
785	31
824.5	14
835.4	12
836.1	12
836.8	12
864	12
880.7	81
881.4	999
882.3	562
883.2	45

NAME: ManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C1OC(O4)C(O)C(O)C(O)C4CO)OC(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(O)C(NC(C)=O)2)CO)C(NC(C)=O)C(O)1
INCHI: InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
INCHIKEY: InChIKey=ASOANYACTYMGJF-HFGADFBFSA-N
COLLISIONENERGY: 30.0
FORMULA: C28H48N2O20
RETENTIONTIME: 25.825
IONMODE: Positive
Links: MassBank FU000243; CHEMSPIDER 24606148;
Comment: PrecursorMz=882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 56
306.5	14
323.9	23
324.6	61
325.3	24
329.2	18
335.2	12
347.5	16
351.6	18
365.3	184
366	999
366.8	53
367.5	11
370.1	48
370.7	850
371.3	253
372.3	18
452.8	20
469.4	23
470.5	41
480.9	19
504.4	20
509.2	19
511.2	19
516.3	57
517.9	11
527.1	16
527.9	90
528.5	17
547.9	13
568.5	11
573	67
573.8	224
574.4	27
582.9	17
632.7	14
634.7	10
670.9	16
678.1	19
680.7	17
689	66
690.1	19
699.9	23
706.7	13
717.5	13
718.9	10
719.9	10
734.9	13
735.5	41
736.5	30
738.4	17
801.3	11
808.7	14
824.5	16
845.4	16
881.5	20
882.2	12

NAME: XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1014
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C4O)(C(OC(C(O)5)OCC(O)C5O)C(OC4CO)OC(C3CO)C(O)C(C(O3)OC(C1OC(O2)C(O)C(O)C(C(C)2)O)C(OC(O)C1NC(C)=O)CO)NC(C)=O)O
INCHI: InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1
INCHIKEY: InChIKey=YZUGNJJKBIRSES-AJNUFMRMSA-N
COLLISIONENERGY: 10.0
FORMULA: C33H56N2O24
RETENTIONTIME: 27.527
IONMODE: Positive
Links: MassBank FU000244; CHEMSPIDER 24606149;
Comment: PrecursorMz=1014, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 V
Num Peaks: 5
1012.6	151
1013.2	621
1014.2	999
1014.9	264
1015.7	69

NAME: XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1014
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C4O)(C(OC(C(O)5)OCC(O)C5O)C(OC4CO)OC(C3CO)C(O)C(C(O3)OC(C1OC(O2)C(O)C(O)C(C(C)2)O)C(OC(O)C1NC(C)=O)CO)NC(C)=O)O
INCHI: InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1
INCHIKEY: InChIKey=YZUGNJJKBIRSES-AJNUFMRMSA-N
COLLISIONENERGY: 20.0
FORMULA: C33H56N2O24
RETENTIONTIME: 27.712
IONMODE: Positive
Links: MassBank FU000245; CHEMSPIDER 24606149;
Comment: PrecursorMz=1014, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 36
365.8	42
370.4	33
371.1	123
497	38
497.8	200
498.5	42
516.1	51
516.9	103
517.5	16
573.6	45
574.3	22
643	23
643.6	36
644.4	22
705.5	12
719.9	36
720.7	21
735.7	74
736.6	27
848.9	12
866.7	21
867.4	101
868.5	95
869.5	31
880.8	31
881.6	74
882.6	42
966.9	18
968	14
968.9	11
1012.6	291
1013.4	999
1014	104
1014.5	942
1015.4	160
1016	18

NAME: XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1014
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C4O)(C(OC(C(O)5)OCC(O)C5O)C(OC4CO)OC(C3CO)C(O)C(C(O3)OC(C1OC(O2)C(O)C(O)C(C(C)2)O)C(OC(O)C1NC(C)=O)CO)NC(C)=O)O
INCHI: InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1
INCHIKEY: InChIKey=YZUGNJJKBIRSES-AJNUFMRMSA-N
COLLISIONENERGY: 30.0
FORMULA: C33H56N2O24
RETENTIONTIME: 27.695
IONMODE: Positive
Links: MassBank FU000246; CHEMSPIDER 24606149;
Comment: PrecursorMz=1014, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 39
324.6	32
325.2	33
365.2	61
365.9	397
366.5	46
370.2	182
370.9	999
371.6	138
372.5	50
486.6	21
497.2	267
497.9	774
498.6	32
511.2	34
513.4	26
516.4	153
517.3	64
527.4	60
573	92
573.7	391
574.5	130
575.4	34
642.9	21
643.7	110
644.5	22
688.9	29
690	49
705.3	23
717.4	21
719.6	88
734.6	27
735.4	90
736.2	157
867.6	52
868.5	53
882.6	47
1013.2	50
1014.2	91
1015	22

NAME: Man2GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(OC(C(CO)5)C(C(C(O)O5)NC(C)=O)OC(O4)C(O)C(O)C(O)C4C)3)(C(C(C(CO)O3)OC(C(O)2)OC(C(O)C2O)COC(C(O)1)OC(C(O)C(O)1)CO)O)NC(C)=O
INCHI: InChI=1S/C34H58N2O25/c1-8-17(42)21(46)25(50)33(54-8)61-29-16(36-10(3)41)30(52)55-13(6-39)28(29)60-31-15(35-9(2)40)20(45)27(12(5-38)57-31)59-34-26(51)23(48)19(44)14(58-34)7-53-32-24(49)22(47)18(43)11(4-37)56-32/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=RMTBNYGUARXAMT-GGDROOSUSA-N
COLLISIONENERGY: 20.0
FORMULA: C34H58N2O25
RETENTIONTIME: 23.586
IONMODE: Positive
Links: MassBank FU000247; CHEMSPIDER 24606150;
Comment: PrecursorMz=1044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 20
371.4	71
516.2	33
517.2	102
527.6	160
528.4	109
573.5	29
673.5	120
674.2	43
735.6	45
851.4	21
881.8	44
882.6	55
897.3	90
898.2	121
899	99
998.4	25
1042.9	393
1043.6	921
1044.4	999
1045.1	70

NAME: Man2GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(OC(C(CO)5)C(C(C(O)O5)NC(C)=O)OC(O4)C(O)C(O)C(O)C4C)3)(C(C(C(CO)O3)OC(C(O)2)OC(C(O)C2O)COC(C(O)1)OC(C(O)C(O)1)CO)O)NC(C)=O
INCHI: InChI=1S/C34H58N2O25/c1-8-17(42)21(46)25(50)33(54-8)61-29-16(36-10(3)41)30(52)55-13(6-39)28(29)60-31-15(35-9(2)40)20(45)27(12(5-38)57-31)59-34-26(51)23(48)19(44)14(58-34)7-53-32-24(49)22(47)18(43)11(4-37)56-32/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=RMTBNYGUARXAMT-GGDROOSUSA-N
COLLISIONENERGY: 30.0
FORMULA: C34H58N2O25
RETENTIONTIME: 23.375
IONMODE: Positive
Links: MassBank FU000248; CHEMSPIDER 24606150;
Comment: PrecursorMz=1044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 45
324.6	117
349.3	27
365.8	437
366.4	182
370.6	999
371.3	302
486.6	25
487.3	84
498.9	39
505.4	38
511.3	70
516.9	35
517.6	125
527.3	242
528.1	734
528.8	41
532.9	33
570.9	31
573.2	79
573.8	292
574.7	27
613.1	47
625.2	35
669.2	27
671	38
671.9	30
673.2	56
674.1	101
674.8	28
735.6	318
736.6	181
767.3	38
816.5	21
845.5	25
851.4	38
879.6	35
880.6	29
881.4	31
882.2	73
883	35
897.9	185
898.6	32
1042.7	27
1043.9	46
1045.2	22

NAME: Man2GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(OC(C(CO)5)C(C(C(O)O5)NC(C)=O)OC(O4)C(O)C(O)C(O)C4C)3)(C(C(C(CO)O3)OC(C(O)2)OC(C(O)C2O)COC(C(O)1)OC(C(O)C(O)1)CO)O)NC(C)=O
INCHI: InChI=1S/C34H58N2O25/c1-8-17(42)21(46)25(50)33(54-8)61-29-16(36-10(3)41)30(52)55-13(6-39)28(29)60-31-15(35-9(2)40)20(45)27(12(5-38)57-31)59-34-26(51)23(48)19(44)14(58-34)7-53-32-24(49)22(47)18(43)11(4-37)56-32/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=RMTBNYGUARXAMT-GGDROOSUSA-N
COLLISIONENERGY: 40.0
FORMULA: C34H58N2O25
RETENTIONTIME: 23.771
IONMODE: Positive
Links: MassBank FU000249; CHEMSPIDER 24606150;
Comment: PrecursorMz=1044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 36
307.9	23
324.7	439
325.4	305
350.3	29
354.3	54
365.6	999
366.2	197
370.4	627
371.2	906
371.8	57
384.2	27
414.3	40
421.2	23
487.3	65
509.5	62
516.9	50
527.7	271
528.6	56
532.2	33
533.4	32
573.3	147
574.2	90
595.9	31
642.6	34
654.2	21
672.6	57
673.6	37
674.2	38
674.8	69
689.4	73
694	41
698	28
736	45
736.6	60
788.7	58
833.4	33

NAME: ManXylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O)4)(C(OC(OC(C(OC(O6)C(O)C(C(C6C)O)O)5)C(CO)OC(O)C(NC(C)=O)5)C4NC(C)=O)CO)OC(O1)C(OC(O3)C(C(O)C(C3)O)O)C(O)C(C1COC(O2)C(C(C(C2CO)O)O)O)O
INCHI: InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-/m0/s1
INCHIKEY: InChIKey=UNMLVGNWZDHBRA-PVSFMIOHSA-N
COLLISIONENERGY: 20.0
FORMULA: C39H66N2O29
RETENTIONTIME: 25.363
IONMODE: Positive
Links: MassBank FU000250; CHEMSPIDER 24606151;
Comment: PrecursorMz=1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 26
365.7	7
370.4	6
371.2	18
498.1	8
516.8	32
517.5	8
573.8	5
659.1	19
659.8	57
660.5	20
805.3	13
806.2	14
867.5	7
868.4	9
1013.4	24
1014.4	28
1028.8	10
1029.5	38
1030.4	50
1043.2	7
1044.1	11
1174.8	213
1175.5	910
1176.5	999
1177.1	55
1178	7

NAME: ManXylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O)4)(C(OC(OC(C(OC(O6)C(O)C(C(C6C)O)O)5)C(CO)OC(O)C(NC(C)=O)5)C4NC(C)=O)CO)OC(O1)C(OC(O3)C(C(O)C(C3)O)O)C(O)C(C1COC(O2)C(C(C(C2CO)O)O)O)O
INCHI: InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-/m0/s1
INCHIKEY: InChIKey=UNMLVGNWZDHBRA-PVSFMIOHSA-N
COLLISIONENERGY: 30.0
FORMULA: C39H66N2O29
RETENTIONTIME: 25.448
IONMODE: Positive
Links: MassBank FU000251; CHEMSPIDER 24606151;
Comment: PrecursorMz=1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 57
324.9	45
365.2	56
365.9	390
366.5	45
370.4	111
371	917
371.6	69
487	20
497.2	40
497.8	316
498.6	50
516.3	109
517	312
517.7	23
527.2	65
527.9	246
528.6	26
573	39
573.7	349
574.4	145
643.2	23
644	28
659.1	341
659.8	999
660.5	280
673.3	24
674.1	44
690.1	30
719.3	36
720.3	37
735.3	90
736.1	216
736.7	28
805.3	107
806.1	210
806.8	31
851.9	32
867.2	114
868	228
868.7	88
881.2	31
882.3	47
897.3	62
898.2	127
1013.1	46
1014	117
1014.8	57
1028.7	38
1029.4	229
1030.3	293
1031	55
1043.3	42
1044.4	60
1174.8	70
1175.5	287
1176.5	319
1177.2	22

NAME: ManXylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: C(C(O)4)(C(OC(OC(C(OC(O6)C(O)C(C(C6C)O)O)5)C(CO)OC(O)C(NC(C)=O)5)C4NC(C)=O)CO)OC(O1)C(OC(O3)C(C(O)C(C3)O)O)C(O)C(C1COC(O2)C(C(C(C2CO)O)O)O)O
INCHI: InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-/m0/s1
INCHIKEY: InChIKey=UNMLVGNWZDHBRA-PVSFMIOHSA-N
COLLISIONENERGY: 40.0
FORMULA: C39H66N2O29
RETENTIONTIME: 25.355
IONMODE: Positive
Links: MassBank FU000252; CHEMSPIDER 24606151;
Comment: PrecursorMz=1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 33
314.1	11
324.9	121
325.6	13
365.3	84
366	387
366.6	30
370.3	47
370.9	999
371.5	78
487	26
497.2	38
497.9	150
498.6	29
516.6	46
517.5	18
527.1	26
527.7	212
528.4	49
533.1	12
573.2	99
574	247
574.7	28
659.2	68
660	129
660.7	18
673.1	12
674.1	14
689.9	28
690.6	11
735.4	33
736.2	62
806.1	12
868.3	16

NAME: Man2XylManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(OCC(O2)C(C(OC(O6)C(C(C(O)C(CO)6)O)O)C(OC(C(O)5)OCC(O)C5O)C2OC(C4CO)C(O)C(C(O4)OC(C3O)C(OC(C3NC(C)=O)O)CO)NC(C)=O)O)OC(C(O)1)CO
INCHI: InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1
INCHIKEY: InChIKey=ZMOFNTJDOXHCRX-FUBKJYJRSA-N
COLLISIONENERGY: 20.0
FORMULA: C39H66N2O30
RETENTIONTIME: 34.165
IONMODE: Positive
Links: MassBank FU000253; CHEMSPIDER 24606152; KEGG G00471;
Comment: PrecursorMz=1192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 24
370.2	17
371.1	30
527.6	23
573.9	36
689.9	20
820.4	13
821.1	97
822.1	86
823	15
897.4	15
898.3	12
1028.7	37
1029.5	23
1030.1	63
1031	31
1058.7	25
1059.5	60
1060.5	62
1189.8	21
1190.3	272
1191.3	912
1192.4	999
1193.3	267
1194	19

NAME: Man2XylManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(OCC(O2)C(C(OC(O6)C(C(C(O)C(CO)6)O)O)C(OC(C(O)5)OCC(O)C5O)C2OC(C4CO)C(O)C(C(O4)OC(C3O)C(OC(C3NC(C)=O)O)CO)NC(C)=O)O)OC(C(O)1)CO
INCHI: InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1
INCHIKEY: InChIKey=ZMOFNTJDOXHCRX-FUBKJYJRSA-N
COLLISIONENERGY: 25.0
FORMULA: C39H66N2O30
RETENTIONTIME: 34.816
IONMODE: Positive
Links: MassBank FU000254; CHEMSPIDER 24606152; KEGG G00471;
Comment: PrecursorMz=1192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 49
325	30
365.2	39
366	63
370.2	157
371	478
371.7	55
526.9	24
527.6	99
528.3	44
572.8	29
573.4	209
574.3	97
659	60
659.8	125
660.7	28
688.7	25
689.3	145
690.2	114
735.1	40
736	72
820.4	92
821.1	479
822	684
822.8	200
823.5	47
851.5	22
867	28
867.9	71
868.8	22
896.9	62
897.7	180
898.6	90
899.5	36
1013.9	23
1028	22
1028.8	120
1029.7	266
1030.7	151
1031.6	29
1058.5	69
1059.2	205
1060.1	353
1060.8	114
1061.6	30
1190.2	167
1191	747
1192	999
1192.8	685
1193.5	296

NAME: Man2XylManGlcNAc2; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C1O)C(OCC(O2)C(C(OC(O6)C(C(C(O)C(CO)6)O)O)C(OC(C(O)5)OCC(O)C5O)C2OC(C4CO)C(O)C(C(O4)OC(C3O)C(OC(C3NC(C)=O)O)CO)NC(C)=O)O)OC(C(O)1)CO
INCHI: InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1
INCHIKEY: InChIKey=ZMOFNTJDOXHCRX-FUBKJYJRSA-N
COLLISIONENERGY: 30.0
FORMULA: C39H66N2O30
RETENTIONTIME: 34.056
IONMODE: Positive
Links: MassBank FU000255; CHEMSPIDER 24606152; KEGG G00471;
Comment: PrecursorMz=1192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 63
324.9	142
330.4	22
365.4	64
366.2	289
367.1	50
370.2	189
370.8	999
371.6	265
372.3	38
456.6	21
487	29
497.3	26
498.1	27
502.3	31
527	76
527.8	314
528.5	111
572.8	136
573.5	519
574.4	272
575.2	55
659.1	245
659.6	31
660.1	166
660.8	61
688.8	124
689.6	453
690.4	129
706.1	50
734.9	100
735.5	86
736.3	179
737.1	49
820.3	42
821	285
821.8	715
822.7	253
823.4	58
851.5	38
852.3	34
866.9	39
867.7	22
868.6	48
896.4	43
897.1	197
897.9	242
898.6	76
899.3	125
1028.1	25
1029	143
1030.1	178
1030.8	120
1031.6	68
1058.2	34
1059	107
1059.7	264
1060.6	150
1061.3	56
1061.9	34
1190.4	83
1191.3	260
1192.4	200
1193.4	83

NAME: Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1338
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C7O)C(OCC7O)OC(C(OC(C6O)OC(CO)C(O)C6O)1)C(OC(C(CO)3)C(O)C(C(OC(C(OC(O5)C(O)C(C(C5C)O)O)4)C(OC(O)C4NC(C)=O)CO)O3)NC(C)=O)OC(COC(O2)C(O)C(O)C(O)C2CO)C1O
INCHI: InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1
INCHIKEY: InChIKey=UDCWMKJVKMPGDB-KWQUQPGISA-N
COLLISIONENERGY: 20.0
FORMULA: C45H76N2O34
RETENTIONTIME: 18.695
IONMODE: Positive
Links: MassBank FU000256; CHEMSPIDER 24606153; KEGG G00295;
Comment: PrecursorMz=1338, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 14
517	20
821.4	21
822.3	37
1176.4	16
1191.6	20
1192.5	12
1205.9	13
1207	18
1336.7	204
1337.4	999
1337.9	82
1338.5	971
1339.2	325
1339.8	12

NAME: Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1338
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C7O)C(OCC7O)OC(C(OC(C6O)OC(CO)C(O)C6O)1)C(OC(C(CO)3)C(O)C(C(OC(C(OC(O5)C(O)C(C(C5C)O)O)4)C(OC(O)C4NC(C)=O)CO)O3)NC(C)=O)OC(COC(O2)C(O)C(O)C(O)C2CO)C1O
INCHI: InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1
INCHIKEY: InChIKey=UDCWMKJVKMPGDB-KWQUQPGISA-N
COLLISIONENERGY: 30.0
FORMULA: C45H76N2O34
RETENTIONTIME: 18.56
IONMODE: Positive
Links: MassBank FU000257; CHEMSPIDER 24606153; KEGG G00295;
Comment: PrecursorMz=1338, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 67
314.1	60
324.4	58
325.5	75
365.3	71
366.1	290
370.5	588
371.5	523
457	66
498.5	30
516.4	212
517.2	494
527.5	67
528.2	298
573.4	127
574.1	380
649.3	37
659.5	183
660.4	97
689.2	95
690	284
690.6	60
719.7	117
720.7	70
735.2	46
736.1	45
736.7	106
805.3	49
806.6	43
820.8	107
821.5	968
822.4	999
823	57
835.1	37
836	108
867.7	90
881.5	37
897.5	121
898.5	254
967.2	207
967.9	176
968.7	294
1029.1	53
1029.9	126
1030.9	70
1043.1	37
1044	40
1044.8	80
1059.4	143
1060.3	210
1145.9	38
1159.6	33
1175.3	160
1176.2	260
1177	48
1190.9	132
1191.7	552
1192.7	333
1193.3	49
1205.4	154
1206.1	66
1206.8	303
1291.9	45
1336.4	91
1337.1	723
1338.1	875
1338.9	762
1339.6	45

NAME: Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1338
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OC(C7O)C(OCC7O)OC(C(OC(C6O)OC(CO)C(O)C6O)1)C(OC(C(CO)3)C(O)C(C(OC(C(OC(O5)C(O)C(C(C5C)O)O)4)C(OC(O)C4NC(C)=O)CO)O3)NC(C)=O)OC(COC(O2)C(O)C(O)C(O)C2CO)C1O
INCHI: InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1
INCHIKEY: InChIKey=UDCWMKJVKMPGDB-KWQUQPGISA-N
COLLISIONENERGY: 40.0
FORMULA: C45H76N2O34
RETENTIONTIME: 18.753
IONMODE: Positive
Links: MassBank FU000258; CHEMSPIDER 24606153; KEGG G00295;
Comment: PrecursorMz=1338, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 42
314.3	29
324.9	193
325.5	47
365.5	173
366.4	238
370.2	86
370.9	999
371.5	314
413.2	23
457.2	20
470.7	23
498.1	41
498.9	22
509.9	21
516.9	111
527.2	126
528.1	238
528.7	39
573.5	308
574.4	198
659.6	70
660.4	56
689.3	139
690.1	243
690.7	21
706.3	22
720.5	25
735.1	28
736.3	84
800	21
820.8	28
821.5	182
822.4	238
835.8	38
852	37
852.8	22
897.3	62
898.7	25
968	34
1059.9	24
1060.7	31
1206.7	23

NAME: GlcNAc2Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1744
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C(OC(O5)C(C(OC(O8)C(OC(C(NC(C)=O)9)OC(CO)C(O)C9O)C(C(O)C8CO)O)C(C5COC(O6)C(OC(O7)C(NC(C)=O)C(C(C(CO)7)O)O)C(O)C(C(CO)6)O)O)OC(C(O)4)OCC(O)C4O)1)OC(OC(C(OC(C3O)OC(C)C(C(O)3)O)2)C(CO)OC(O)C(NC(C)=O)2)C(C1O)NC(C)=O
INCHI: InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1
INCHIKEY: InChIKey=AVKOSBZBWSUEOK-AUJHOTQJSA-N
COLLISIONENERGY: 30.0
FORMULA: C61H102N4O44
RETENTIONTIME: 29.676
IONMODE: Positive
Links: MassBank FU000259; CHEMSPIDER 24606154; KEGG G01432;
Comment: PrecursorMz=1744, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 V
Num Peaks: 66
336.1	26
365.6	114
366.4	37
370.7	93
371.4	32
372.1	23
516.9	64
527.6	64
528.5	45
573.4	93
574.4	89
659.5	22
660.8	36
719.1	44
719.9	42
720.8	20
736.1	31
862.4	23
891.8	40
892.7	45
893.6	25
897.9	42
1014.2	22
1024.7	82
1026.4	24
1159.4	29
1171.2	56
1175.3	23
1191.3	28
1193	37
1226.3	104
1227.1	111
1228.1	85
1228.9	67
1233.1	33
1261.4	24
1262.8	56
1337.3	71
1373.6	29
1374.5	46
1375.7	28
1377.2	53
1378.5	35
1380	33
1393	28
1393.9	116
1394.6	24
1395.3	77
1408.6	38
1410.1	21
1523.3	34
1538.9	154
1539.8	256
1540.6	536
1541.6	343
1542.4	62
1596.1	34
1598.3	57
1611.8	26
1741.1	86
1741.8	280
1742.7	737
1743.5	250
1744.1	999
1744.7	112
1745.3	299

NAME: GlcNAc2Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1744
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C(OC(O5)C(C(OC(O8)C(OC(C(NC(C)=O)9)OC(CO)C(O)C9O)C(C(O)C8CO)O)C(C5COC(O6)C(OC(O7)C(NC(C)=O)C(C(C(CO)7)O)O)C(O)C(C(CO)6)O)O)OC(C(O)4)OCC(O)C4O)1)OC(OC(C(OC(C3O)OC(C)C(C(O)3)O)2)C(CO)OC(O)C(NC(C)=O)2)C(C1O)NC(C)=O
INCHI: InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1
INCHIKEY: InChIKey=AVKOSBZBWSUEOK-AUJHOTQJSA-N
COLLISIONENERGY: 35.0
FORMULA: C61H102N4O44
RETENTIONTIME: 29.71
IONMODE: Positive
Links: MassBank FU000260; CHEMSPIDER 24606154; KEGG G01432;
Comment: PrecursorMz=1744, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35.0 V
Num Peaks: 101
335	54
337.2	76
365.1	135
366	569
370.1	73
370.9	483
371.6	140
372.3	70
498	163
516.8	199
517.7	132
526.8	300
527.9	428
528.6	73
573.1	352
573.8	831
574.4	97
658.8	117
660	205
672.9	50
674.2	67
678.2	50
689.7	179
706.1	64
707.2	87
718.9	153
720	238
720.7	114
730.9	78
735.5	323
736.2	73
821	98
822.1	83
862.7	54
863.5	112
866.8	77
867.7	80
892	91
892.9	55
893.9	50
896.6	54
897.2	75
898.1	103
967.2	51
1009.5	59
1023.7	329
1024.3	164
1025	325
1025.7	105
1028.4	73
1029.9	139
1031.7	52
1058.7	122
1059.4	66
1061.1	50
1095.7	72
1171	77
1171.8	83
1174.9	95
1175.6	163
1190.2	94
1191.4	76
1193	126
1205.9	109
1226	176
1226.7	330
1227.5	411
1228.4	137
1229.1	116
1233.1	80
1246.7	53
1263	146
1336.9	103
1338.2	176
1338.9	51
1347	72
1372.5	65
1374.1	144
1376.2	87
1378.7	70
1380.1	83
1393.1	120
1394.3	231
1395.1	226
1407.2	65
1408.7	174
1409.4	110
1538.8	182
1539.6	738
1540.5	999
1541.4	766
1542.1	288
1597.9	120
1611.1	103
1612.1	192
1613.5	76
1741.6	78
1742.2	320
1743	699
1744.1	613
1744.9	261

NAME: GlcNAc2Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1744
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(C(OC(O5)C(C(OC(O8)C(OC(C(NC(C)=O)9)OC(CO)C(O)C9O)C(C(O)C8CO)O)C(C5COC(O6)C(OC(O7)C(NC(C)=O)C(C(C(CO)7)O)O)C(O)C(C(CO)6)O)O)OC(C(O)4)OCC(O)C4O)1)OC(OC(C(OC(C3O)OC(C)C(C(O)3)O)2)C(CO)OC(O)C(NC(C)=O)2)C(C1O)NC(C)=O
INCHI: InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1
INCHIKEY: InChIKey=AVKOSBZBWSUEOK-AUJHOTQJSA-N
COLLISIONENERGY: 40.0
FORMULA: C61H102N4O44
RETENTIONTIME: 29.744
IONMODE: Positive
Links: MassBank FU000261; CHEMSPIDER 24606154; KEGG G01432;
Comment: PrecursorMz=1744, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 V
Num Peaks: 70
336.1	105
365.2	203
365.9	903
366.7	198
370	182
370.7	999
371.4	181
497.2	61
516.7	262
526.8	243
527.7	569
528.5	144
573.3	635
574.2	595
649.3	61
658.9	135
659.7	318
660.4	61
674.3	66
688.7	73
690	178
708	61
719.5	93
720.2	198
730.8	135
735.5	174
736.7	78
821.5	61
822.2	94
862.7	261
863.4	64
867.6	106
868.4	63
891.6	100
892.8	159
893.8	143
897	178
898.4	160
1023.4	93
1024.3	349
1025.1	184
1025.8	89
1028.7	84
1029.5	152
1039.1	85
1044	81
1059	90
1059.9	92
1060.5	74
1171.2	78
1175.8	96
1191.3	84
1192.7	161
1226.7	123
1227.5	84
1228.2	321
1262.8	97
1337.1	106
1338.8	91
1377.4	90
1378.4	176
1394.7	161
1395.6	149
1408.9	128
1539.5	195
1540.3	221
1541.3	154
1598.3	79
1742.6	126
1743.7	95

NAME: GlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OC([H])(C=O)C([H])(CO)NC(C)=O
INCHI: InChI=1S/C14H24N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h4,8-14,17,19,22-23H,3,5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12+,13+,14+/m0/s1
INCHIKEY: InChIKey=CUSVKSYUKVCGOL-UYHBOPCKSA-N
COLLISIONENERGY: 15.0
FORMULA: C14H24N2O9
RETENTIONTIME: 5.562
IONMODE: Positive
Links: MassBank FU000262; CHEMSPIDER 24606155;
Comment: PrecursorMz=514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 14
203.3	19
203.9	823
264.7	265
292.6	20
310.2	26
310.8	999
311.3	23
466.9	37
467.6	217
468.2	16
485.6	15
513	56
513.6	214
514.2	20

NAME: GlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OC([H])(C=O)C([H])(CO)NC(C)=O
INCHI: InChI=1S/C14H24N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h4,8-14,17,19,22-23H,3,5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12+,13+,14+/m0/s1
INCHIKEY: InChIKey=CUSVKSYUKVCGOL-UYHBOPCKSA-N
COLLISIONENERGY: 20.0
FORMULA: C14H24N2O9
RETENTIONTIME: 5.654
IONMODE: Positive
Links: MassBank FU000263; CHEMSPIDER 24606155;
Comment: PrecursorMz=514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 12
203.3	23
203.8	999
264.2	22
264.8	768
265.4	21
292.8	69
310.1	23
310.7	656
311.3	30
466.9	42
467.6	194
468.3	15

NAME: GlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OC([H])(C=O)C([H])(CO)NC(C)=O
INCHI: InChI=1S/C14H24N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h4,8-14,17,19,22-23H,3,5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12+,13+,14+/m0/s1
INCHIKEY: InChIKey=CUSVKSYUKVCGOL-UYHBOPCKSA-N
COLLISIONENERGY: 25.0
FORMULA: C14H24N2O9
RETENTIONTIME: 5.595
IONMODE: Positive
Links: MassBank FU000264; CHEMSPIDER 24606155;
Comment: PrecursorMz=514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 14
203.2	20
203.9	570
233.9	36
246.8	25
264.2	37
264.8	999
292.3	15
292.9	108
293.6	18
310.6	111
311.3	19
466.8	15
467.4	136
468.1	29

NAME: FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 660
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC([H])(CO)C([H])(C=O)OC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1
INCHIKEY: InChIKey=HJGQTBSNOJLBTK-HQXYHDJISA-N
COLLISIONENERGY: 15.0
FORMULA: C20H34N2O13
RETENTIONTIME: 7.538
IONMODE: Positive
Links: MassBank FU000265; CHEMSPIDER 24606156;
Comment: PrecursorMz=660, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 30
203.3	55
203.9	436
204.5	14
264.8	26
310	25
310.7	577
311.3	113
312.1	11
349.1	85
349.7	690
350.3	22
410.6	10
455.9	35
456.8	147
467.3	35
468.1	24
512.7	64
513.4	901
514.1	444
514.9	10
612.8	28
613.6	54
623.9	13
631.8	16
640.7	15
641.5	49
658.7	360
659.4	999
660.1	242
661	41

NAME: FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 660
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC([H])(CO)C([H])(C=O)OC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1
INCHIKEY: InChIKey=HJGQTBSNOJLBTK-HQXYHDJISA-N
COLLISIONENERGY: 20.0
FORMULA: C20H34N2O13
RETENTIONTIME: 7.555
IONMODE: Positive
Links: MassBank FU000266; CHEMSPIDER 24606156;
Comment: PrecursorMz=660, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 27
203.3	76
203.9	999
204.5	28
264.8	167
265.4	20
292.7	14
310.2	65
310.9	824
311.5	27
312.3	10
349.1	60
349.7	300
350.4	29
410.6	11
456.2	42
457	48
461	11
467.5	117
468.2	22
512.9	123
513.6	319
514.3	47
612.8	21
613.8	35
658.9	42
659.8	85
660.7	12

NAME: FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 660
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC([H])(CO)C([H])(C=O)OC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1
INCHIKEY: InChIKey=HJGQTBSNOJLBTK-HQXYHDJISA-N
COLLISIONENERGY: 25.0
FORMULA: C20H34N2O13
RETENTIONTIME: 7.572
IONMODE: Positive
Links: MassBank FU000267; CHEMSPIDER 24606156;
Comment: PrecursorMz=660, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 23
203.4	39
203.9	999
204.6	12
264.2	38
264.8	303
265.5	19
292.6	12
310.2	68
310.9	448
311.5	22
312.2	14
349	20
349.7	58
350.4	10
392.5	10
410.6	11
456.1	12
456.8	20
467	22
467.7	123
468.5	15
513	12
513.8	50

NAME: GalNAcGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)2)C(OC(CO)C(O)2)OC(C(CO)1)C(O)C(NC(C)=O)C(O1)OC([H])(C=O)C([H])(CO)NC(C)=O
INCHI: InChI=1S/C22H37N3O14/c1-8(30)23-11(4-26)12(5-27)36-21-16(25-10(3)32)19(35)20(14(7-29)38-21)39-22-15(24-9(2)31)18(34)17(33)13(6-28)37-22/h5,11-22,26,28-29,33-35H,4,6-7H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-/m0/s1
INCHIKEY: InChIKey=TVGWIJGBIULYAO-RZDKZDEYSA-N
COLLISIONENERGY: 15.0
FORMULA: C22H37N3O14
RETENTIONTIME: 9.903
IONMODE: Positive
Links: MassBank FU000268; CHEMSPIDER 24606157;
Comment: PrecursorMz=717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 16
203.9	197
221.8	79
264.9	16
310.8	178
406	24
406.6	999
467.6	26
477.6	14
512.9	17
513.6	121
514.2	22
669.8	12
670.6	21
715.8	188
716.5	554
717.1	43

NAME: GalNAcGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)2)C(OC(CO)C(O)2)OC(C(CO)1)C(O)C(NC(C)=O)C(O1)OC([H])(C=O)C([H])(CO)NC(C)=O
INCHI: InChI=1S/C22H37N3O14/c1-8(30)23-11(4-26)12(5-27)36-21-16(25-10(3)32)19(35)20(14(7-29)38-21)39-22-15(24-9(2)31)18(34)17(33)13(6-28)37-22/h5,11-22,26,28-29,33-35H,4,6-7H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-/m0/s1
INCHIKEY: InChIKey=TVGWIJGBIULYAO-RZDKZDEYSA-N
COLLISIONENERGY: 20.0
FORMULA: C22H37N3O14
RETENTIONTIME: 9.92
IONMODE: Positive
Links: MassBank FU000269; CHEMSPIDER 24606157;
Comment: PrecursorMz=717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 17
203.9	697
221.8	235
264.9	74
310.8	321
388.8	19
406	32
406.6	999
407.2	34
418.8	17
467.1	17
467.7	60
477.4	11
513.4	81
514.2	23
670.6	13
715.8	34
716.7	59

NAME: GalNAcGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C(O)2)C(OC(CO)C(O)2)OC(C(CO)1)C(O)C(NC(C)=O)C(O1)OC([H])(C=O)C([H])(CO)NC(C)=O
INCHI: InChI=1S/C22H37N3O14/c1-8(30)23-11(4-26)12(5-27)36-21-16(25-10(3)32)19(35)20(14(7-29)38-21)39-22-15(24-9(2)31)18(34)17(33)13(6-28)37-22/h5,11-22,26,28-29,33-35H,4,6-7H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-/m0/s1
INCHIKEY: InChIKey=TVGWIJGBIULYAO-RZDKZDEYSA-N
COLLISIONENERGY: 25.0
FORMULA: C22H37N3O14
RETENTIONTIME: 9.911
IONMODE: Positive
Links: MassBank FU000270; CHEMSPIDER 24606157;
Comment: PrecursorMz=717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 12
203.9	999
221.9	209
264.9	164
292.9	15
310.8	198
388.9	13
406	20
406.6	333
407.2	16
418.7	16
467.4	36
513.2	11

NAME: GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 863
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(OC(C(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O
INCHI: InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
INCHIKEY: InChIKey=YUNDIYNGCYJSTC-IFFAFSIISA-N
COLLISIONENERGY: 15.0
FORMULA: C28H47N3O18
RETENTIONTIME: 12.123
IONMODE: Positive
Links: MassBank FU000271; CHEMSPIDER 24606158;
Comment: PrecursorMz=863, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 29
203.9	91
310.8	79
349	11
349.6	73
350.2	15
456.8	18
467.3	24
512.8	43
513.5	435
514.2	135
515	17
551.7	52
552.4	263
553.1	65
553.9	10
613	23
613.9	23
658.9	381
659.8	646
660.4	85
661.1	23
670.4	12
815.7	20
816.6	45
861.3	110
861.9	872
862.8	999
863.5	140
864.2	51

NAME: GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 863
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(OC(C(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O
INCHI: InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
INCHIKEY: InChIKey=YUNDIYNGCYJSTC-IFFAFSIISA-N
COLLISIONENERGY: 20.0
FORMULA: C28H47N3O18
RETENTIONTIME: 12.089
IONMODE: Positive
Links: MassBank FU000272; CHEMSPIDER 24606158;
Comment: PrecursorMz=863, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 39
203.3	43
203.9	412
204.5	10
264.9	48
270.1	10
310.1	35
310.8	418
311.4	35
312.1	14
331.1	11
331.7	65
349	18
349.5	272
350.3	74
456	27
456.7	70
467.6	112
468.4	12
512.8	125
513.5	999
514.2	251
515	26
551.6	16
552.2	282
553	188
553.7	24
612.8	46
613.7	74
658.8	261
659.6	675
660.3	174
661	30
670.1	10
671	17
815.8	22
816.9	45
861.6	103
862.6	207
863.4	68

NAME: GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 863
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(OC(C(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O
INCHI: InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
INCHIKEY: InChIKey=YUNDIYNGCYJSTC-IFFAFSIISA-N
COLLISIONENERGY: 25.0
FORMULA: C28H47N3O18
RETENTIONTIME: 12.081
IONMODE: Positive
Links: MassBank FU000273; CHEMSPIDER 24606158;
Comment: PrecursorMz=863, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 39
203.2	65
203.9	999
204.4	21
264.1	10
264.9	176
266.1	11
269.8	20
310.2	63
310.8	796
311.5	28
312.1	34
314	14
331.5	106
332.3	33
349.1	27
349.7	294
350.5	48
456	19
456.7	118
457.4	27
466.8	20
467.4	205
468.2	86
512.8	17
513.5	548
514.2	202
515.1	30
552.2	91
553	60
553.8	17
612.8	16
613.4	44
614.2	13
641.8	11
658.9	122
659.8	137
660.5	31
670.6	14
863.5	12

NAME: GalNAcFucGlcNAcThrNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 863
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(C(NC(C)=O)2)OC(C=O)(C(CO)(NC(C)=O)[H])[H])CO)1)C(O)C(O)C(CO)O1)C(C)=O
INCHI: InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1
INCHIKEY: InChIKey=MZEGXLYZBJHREF-LNVKAKPNSA-N
COLLISIONENERGY: 15.0
FORMULA: C28H47N3O18
RETENTIONTIME: 15.813
IONMODE: Positive
Links: MassBank FU000274; CHEMSPIDER 24606159;
Comment: PrecursorMz=863, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 31
203.9	80
221.8	27
310.8	73
349.6	56
405.8	41
406.6	244
407.2	33
456.5	12
477.4	19
513.6	56
514.3	13
551.8	138
552.6	418
553.3	61
554.1	12
659.3	36
660	20
670.4	10
698.4	29
715.9	212
716.9	204
717.5	16
718.2	11
816.1	14
844	14
844.8	13
861.1	32
861.7	644
862.6	999
863.2	261
864.1	35

NAME: GalNAcFucGlcNAcThrNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 863
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(C(NC(C)=O)2)OC(C=O)(C(CO)(NC(C)=O)[H])[H])CO)1)C(O)C(O)C(CO)O1)C(C)=O
INCHI: InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1
INCHIKEY: InChIKey=MZEGXLYZBJHREF-LNVKAKPNSA-N
COLLISIONENERGY: 20.0
FORMULA: C28H47N3O18
RETENTIONTIME: 15.956
IONMODE: Positive
Links: MassBank FU000275; CHEMSPIDER 24606159;
Comment: PrecursorMz=863, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 52
203.2	36
203.9	904
204.5	76
221.3	48
222	173
264.7	52
310.2	44
310.8	378
311.6	42
314	13
349	43
349.6	281
350.4	48
367.6	35
368.3	17
387.9	11
388.7	40
406.1	421
406.8	999
407.8	37
418.4	12
419.3	21
455.9	11
456.7	34
467.1	11
467.8	36
477.2	25
478.1	20
512.8	26
513.4	183
514.2	89
551.8	193
552.4	865
553.1	270
553.9	32
613.3	10
659.1	55
660.1	23
670	21
670.9	26
698.2	29
698.9	14
715.8	180
716.7	368
717.3	63
718.2	27
816.1	16
844	14
845	14
861.6	164
862.5	371
863.5	83

NAME: GalNAcFucGlcNAcThrNAc-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 863
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: N(C(C(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(C(NC(C)=O)2)OC(C=O)(C(CO)(NC(C)=O)[H])[H])CO)1)C(O)C(O)C(CO)O1)C(C)=O
INCHI: InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1
INCHIKEY: InChIKey=MZEGXLYZBJHREF-LNVKAKPNSA-N
COLLISIONENERGY: 25.0
FORMULA: C28H47N3O18
RETENTIONTIME: 15.923
IONMODE: Positive
Links: MassBank FU000276; CHEMSPIDER 24606159;
Comment: PrecursorMz=863, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 30
203.2	56
203.8	999
204.4	79
205.4	15
221.8	195
222.5	10
264.9	72
310.1	24
310.8	312
311.6	17
313.6	16
349.1	53
349.8	199
367.2	10
388.1	15
388.9	21
405.9	123
406.6	652
407.2	157
418.6	30
467.7	31
477.9	15
512.9	25
513.8	66
551.7	29
552.4	189
553.2	39
715.7	19
716.7	33
862.8	12

NAME: GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(C4NC(C)=O)C(C(CO)OC4OC(C=O)(C(NC(C)=O)(CO)[H])[H])OC(O3)C(C(O)C(O)C(CO)3)NC(C)=O)C(O2)C(C(O)C(C2C)O)OC(O1)C(NC(C)=O)C(C(O)C1CO)O
INCHI: InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1
INCHIKEY: InChIKey=SVVDSOGSSNNTFJ-HGRKVVHBSA-N
COLLISIONENERGY: 15.0
FORMULA: C36H60N4O23
RETENTIONTIME: 21.468
IONMODE: Positive
Links: MassBank FU000277; CHEMSPIDER 24606160;
Comment: PrecursorMz=1066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 15
204.1	11
406.7	29
552.5	20
716	20
716.9	35
755.2	31
756.2	15
862	75
862.9	66
863.5	11
1064.1	53
1064.7	821
1065.7	999
1066.4	81
1067.3	46

NAME: GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(C4NC(C)=O)C(C(CO)OC4OC(C=O)(C(NC(C)=O)(CO)[H])[H])OC(O3)C(C(O)C(O)C(CO)3)NC(C)=O)C(O2)C(C(O)C(C2C)O)OC(O1)C(NC(C)=O)C(C(O)C1CO)O
INCHI: InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1
INCHIKEY: InChIKey=SVVDSOGSSNNTFJ-HGRKVVHBSA-N
COLLISIONENERGY: 20.0
FORMULA: C36H60N4O23
RETENTIONTIME: 21.51
IONMODE: Positive
Links: MassBank FU000278; CHEMSPIDER 24606160;
Comment: PrecursorMz=1066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 40
203.3	28
204	138
222	36
310.9	56
349.7	57
406.1	66
406.8	311
407.5	21
477.6	15
513.6	35
514.2	12
551.8	50
552.5	183
553.2	33
659.1	27
659.9	20
669.7	13
670.5	55
698	11
699	12
715.9	97
716.8	225
717.5	35
754.9	101
755.8	175
756.6	19
816.3	17
817.2	10
861.2	13
861.8	252
862.8	431
863.6	42
864.3	15
1019.3	19
1020.1	15
1064.3	185
1064.9	653
1065.8	999
1066.7	104
1067.4	34

NAME: GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 1066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O(C(C4NC(C)=O)C(C(CO)OC4OC(C=O)(C(NC(C)=O)(CO)[H])[H])OC(O3)C(C(O)C(O)C(CO)3)NC(C)=O)C(O2)C(C(O)C(C2C)O)OC(O1)C(NC(C)=O)C(C(O)C1CO)O
INCHI: InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1
INCHIKEY: InChIKey=SVVDSOGSSNNTFJ-HGRKVVHBSA-N
COLLISIONENERGY: 25.0
FORMULA: C36H60N4O23
RETENTIONTIME: 21.552
IONMODE: Positive
Links: MassBank FU000279; CHEMSPIDER 24606160;
Comment: PrecursorMz=1066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 65
203.3	52
203.9	644
204.5	15
221.3	17
221.9	148
222.4	10
264.9	32
310.2	23
310.8	226
311.5	21
313.7	11
331.6	12
349.1	21
349.6	231
350.3	30
367.5	27
368.2	14
388.7	20
406	138
406.7	999
407.3	77
408.1	14
418.7	16
456.9	30
466.9	14
467.6	69
477.5	31
513	41
513.7	151
514.5	21
551.8	71
552.5	544
553.2	173
554.1	18
570.5	12
612.8	11
613.7	23
658.7	24
659.4	50
660.2	37
669.9	65
670.8	95
698.5	24
715.8	163
716.7	410
717.5	78
718.2	20
754.8	86
755.6	253
756.3	33
757.1	10
815.9	13
816.8	22
844.3	12
861.4	40
862	239
862.8	293
863.4	34
864.2	23
1019.8	12
1064.3	52
1065	158
1065.9	218
1066.7	35
1067.4	18

NAME: FucGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 559
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1
INCHIKEY: InChIKey=ZMHFWGFDQOCSHY-GEHFNBAWSA-N
COLLISIONENERGY: 15.0
FORMULA: C16H27NO11
RETENTIONTIME: 5.436
IONMODE: Positive
Links: MassBank FU000280; CHEMSPIDER 24606161;
Comment: PrecursorMz=559, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 6
412	13
412.7	69
540.5	10
557.9	189
558.5	999
559.1	92

NAME: FucGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 559
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1
INCHIKEY: InChIKey=ZMHFWGFDQOCSHY-GEHFNBAWSA-N
COLLISIONENERGY: 20.0
FORMULA: C16H27NO11
RETENTIONTIME: 5.452
IONMODE: Positive
Links: MassBank FU000281; CHEMSPIDER 24606161;
Comment: PrecursorMz=559, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 21
203.9	102
209.7	28
349.1	22
349.7	200
355.6	16
366	13
366.6	144
367.3	14
394.1	19
394.8	67
412	54
412.6	999
413.2	24
512	30
512.8	35
539.9	54
540.6	162
541.3	13
557.8	196
558.4	835
559.1	78

NAME: FucGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 559
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1
INCHIKEY: InChIKey=ZMHFWGFDQOCSHY-GEHFNBAWSA-N
COLLISIONENERGY: 25.0
FORMULA: C16H27NO11
RETENTIONTIME: 5.494
IONMODE: Positive
Links: MassBank FU000282; CHEMSPIDER 24606161;
Comment: PrecursorMz=559, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 30
203.2	22
203.9	725
204.4	23
209.3	26
209.9	288
318	12
319.5	10
334.4	21
349	51
349.7	235
350.3	17
355.6	80
366	66
366.6	999
367.2	48
384.5	20
394	31
394.7	220
395.3	18
412	88
412.6	968
413.3	32
511.8	16
512.6	93
513.2	16
522.4	13
539.8	35
540.6	112
558.3	82
559	34

NAME: GalNAcGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(O)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C18H30N2O12/c1-7(24)19-11-14(27)13(26)9(5-22)30-18(11)32-16-10(6-23)31-17(29-4-3-21)12(15(16)28)20-8(2)25/h3,9-18,22-23,26-28H,4-6H2,1-2H3,(H,19,24)(H,20,25)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m0/s1
INCHIKEY: InChIKey=HYNRGMFOPBCTJM-HPSMHGLRSA-N
COLLISIONENERGY: 15.0
FORMULA: C18H30N2O12
RETENTIONTIME: 7.303
IONMODE: Positive
Links: MassBank FU000283; CHEMSPIDER 24606162;
Comment: PrecursorMz=616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 5
406.5	51
412.6	24
614.8	168
615.4	999
616	75

NAME: GalNAcGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(O)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C18H30N2O12/c1-7(24)19-11-14(27)13(26)9(5-22)30-18(11)32-16-10(6-23)31-17(29-4-3-21)12(15(16)28)20-8(2)25/h3,9-18,22-23,26-28H,4-6H2,1-2H3,(H,19,24)(H,20,25)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m0/s1
INCHIKEY: InChIKey=HYNRGMFOPBCTJM-HPSMHGLRSA-N
COLLISIONENERGY: 20.0
FORMULA: C18H30N2O12
RETENTIONTIME: 7.286
IONMODE: Positive
Links: MassBank FU000284; CHEMSPIDER 24606162;
Comment: PrecursorMz=616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 17
203.8	84
222	14
366.8	20
376.7	20
394.7	15
406	31
406.6	603
407.2	39
412	23
412.6	339
413.2	10
569.4	58
597.2	54
598.1	24
614.8	292
615.5	999
616.1	82

NAME: GalNAcGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(O)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C18H30N2O12/c1-7(24)19-11-14(27)13(26)9(5-22)30-18(11)32-16-10(6-23)31-17(29-4-3-21)12(15(16)28)20-8(2)25/h3,9-18,22-23,26-28H,4-6H2,1-2H3,(H,19,24)(H,20,25)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m0/s1
INCHIKEY: InChIKey=HYNRGMFOPBCTJM-HPSMHGLRSA-N
COLLISIONENERGY: 25.0
FORMULA: C18H30N2O12
RETENTIONTIME: 7.269
IONMODE: Positive
Links: MassBank FU000285; CHEMSPIDER 24606162;
Comment: PrecursorMz=616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 26
203.9	605
209.9	43
221.8	118
287.8	10
317.7	54
366.5	207
367.1	39
376.5	108
377.1	20
388.8	14
394.6	96
395.2	13
405.9	23
406.5	999
407.1	57
412	46
412.6	500
413.2	25
568.9	30
569.6	95
596.9	32
597.7	60
598.3	11
614.9	54
615.6	126
616.3	21

NAME: GalNAcFucGlcNAcGA-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(OC(O3)C(NC(C)=O)C(O)C(O)C(CO)3)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1
INCHIKEY: InChIKey=HZGGLLIOCMSPGP-XYMGAXSGSA-N
COLLISIONENERGY: 15.0
FORMULA: C24H40N2O16
RETENTIONTIME: 8.741
IONMODE: Positive
Links: MassBank FU000286; CHEMSPIDER 24606163;
Comment: PrecursorMz=762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 37
203.3	25
203.9	298
204.5	12
209.5	14
210.2	12
331.8	66
332.5	13
349.1	43
349.7	172
350.4	37
355.6	18
366	38
366.6	217
367.2	29
394.6	59
412.1	225
412.8	999
413.4	67
414.1	18
511.9	18
512.9	37
539.9	30
540.8	63
551.8	31
552.4	142
553.1	65
557.9	302
558.6	930
559.3	152
560.1	33
569.5	22
714.8	28
715.8	50
760.7	188
761.4	559
762.2	240
763.2	13

NAME: GalNAcFucGlcNAcGA-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(OC(O3)C(NC(C)=O)C(O)C(O)C(CO)3)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1
INCHIKEY: InChIKey=HZGGLLIOCMSPGP-XYMGAXSGSA-N
COLLISIONENERGY: 20.0
FORMULA: C24H40N2O16
RETENTIONTIME: 8.783
IONMODE: Positive
Links: MassBank FU000287; CHEMSPIDER 24606163;
Comment: PrecursorMz=762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 48
203.3	66
203.9	884
204.5	25
209.3	21
210	179
269.7	19
287.9	11
289.8	11
314	15
318.1	21
331.1	34
331.8	239
332.4	26
334.9	16
349.2	80
349.8	340
350.4	26
351.4	11
355.6	69
356.3	20
366	80
366.7	925
367.4	116
368	19
384.3	13
394.4	128
395.1	60
406.3	12
412	97
412.6	999
413.2	174
414.1	26
512.1	58
513	40
540.1	36
540.8	63
551.8	23
552.5	96
553.2	28
557.8	114
558.6	435
559.3	59
569.8	20
714.9	13
716.1	17
760.9	46
761.9	101
762.6	10

NAME: GalNAcFucGlcNAcGA-I; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(OC(O3)C(NC(C)=O)C(O)C(O)C(CO)3)C(O)C(O)C(C)2)C(O)C(CO)1
INCHI: InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1
INCHIKEY: InChIKey=HZGGLLIOCMSPGP-XYMGAXSGSA-N
COLLISIONENERGY: 25.0
FORMULA: C24H40N2O16
RETENTIONTIME: 8.825
IONMODE: Positive
Links: MassBank FU000288; CHEMSPIDER 24606163;
Comment: PrecursorMz=762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 39
203.3	65
203.9	999
204.5	49
205.3	23
209.3	19
209.9	240
210.4	14
235.7	13
269.9	39
271.8	27
287.8	26
289.5	14
290.3	15
295.9	18
309.5	11
313.8	14
318	13
331.6	150
332.2	21
334.8	20
348.7	21
349.5	138
350.2	48
355.8	59
366	85
366.6	778
367.2	116
368.2	14
384.4	17
394	20
394.8	105
412.1	88
412.8	277
413.6	24
512.5	69
540.6	27
552.3	13
558	24
558.8	43

NAME: GalNAcFucGlcNAcGA-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O3)C(O)C(O)C(O)C(C)3)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
INCHIKEY: InChIKey=HVUVLPLEPNJPQG-MKZPGMNCSA-N
COLLISIONENERGY: 15.0
FORMULA: C24H40N2O16
RETENTIONTIME: 11.824
IONMODE: Positive
Links: MassBank FU000289; CHEMSPIDER 24606164;
Comment: PrecursorMz=762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 64
203.2	20
203.9	504
204.8	38
209.6	28
221.7	117
222.3	19
253.2	18
299.5	21
313.2	22
317.2	16
317.9	84
349.4	589
350.2	208
351	14
355.5	16
366.5	81
367.5	70
376	59
376.7	256
377.4	50
378.2	15
389.2	20
394	26
394.7	48
406	189
406.7	661
407.3	215
408	11
411.6	14
412.3	352
413	386
413.8	32
426.4	18
512	19
522.3	68
540.9	17
548.5	12
551.6	60
552.2	847
553	445
553.8	69
557.7	63
558.4	179
559.1	100
569	21
569.7	57
596.8	111
597.6	244
598.3	29
614.6	130
615.3	660
616.1	324
617.2	15
700.3	11
714.7	41
715.5	48
734.7	22
742.8	215
743.7	178
744.5	57
760.4	173
761	849
761.9	999
762.7	78

NAME: GalNAcFucGlcNAcGA-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O3)C(O)C(O)C(O)C(C)3)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
INCHIKEY: InChIKey=HVUVLPLEPNJPQG-MKZPGMNCSA-N
COLLISIONENERGY: 20.0
FORMULA: C24H40N2O16
RETENTIONTIME: 11.866
IONMODE: Positive
Links: MassBank FU000290; CHEMSPIDER 24606164;
Comment: PrecursorMz=762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 67
203.3	115
204	999
204.9	17
205.8	16
209.4	16
210.1	24
221.4	18
222	200
271.6	11
287.9	50
300	22
309.5	13
317.5	123
318.3	43
331.9	22
349	63
349.7	612
350.4	45
355.5	52
358.1	15
358.9	22
366.3	119
367.2	128
368	25
376.1	88
376.8	199
388.9	11
394.2	34
394.8	116
395.9	10
405.8	64
406.4	659
407.1	305
407.9	23
411.9	23
412.6	513
413.3	120
463	15
494.8	18
512	23
512.8	22
523	11
524.5	10
534.1	15
548	18
548.8	36
551.8	155
552.5	310
553.3	54
554.1	18
557.9	50
558.8	84
569	41
569.9	26
570.9	14
597.5	49
614.6	26
615.2	74
616.2	40
716.1	24
743.2	39
744.1	51
751.8	11
760.5	31
761.2	157
762.1	42
762.9	10

NAME: GalNAcFucGlcNAcGA-II; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O3)C(O)C(O)C(O)C(C)3)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
INCHI: InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
INCHIKEY: InChIKey=HVUVLPLEPNJPQG-MKZPGMNCSA-N
COLLISIONENERGY: 25.0
FORMULA: C24H40N2O16
RETENTIONTIME: 11.858
IONMODE: Positive
Links: MassBank FU000291; CHEMSPIDER 24606164;
Comment: PrecursorMz=762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 34
203.2	54
203.8	999
204.5	45
209.6	33
210.4	20
221.4	24
222.1	124
287.8	34
299.8	25
317.2	20
317.8	163
318.4	12
349	22
349.6	154
350.3	39
355.8	18
359	19
365.8	13
366.4	85
367.1	75
368.3	12
376.2	26
377.1	65
394.6	37
406.3	149
407.1	118
412	29
412.8	71
513.1	12
546.7	10
547.8	14
552.1	21
553	20
761.7	21

NAME: GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C1OC(C4O)C(OC(C4O)C)OC(C3NC(C)=O)C(C(CO)OC3OCC=O)OC(C(NC(C)=O)2)OC(CO)C(O)C(O)2)C(C(O)C(CO)O1)O
INCHI: InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
INCHIKEY: InChIKey=BYXUAMYDPJGJNM-GPVKSKMESA-N
COLLISIONENERGY: 15.0
FORMULA: C32H53N3O21
RETENTIONTIME: 17.557
IONMODE: Positive
Links: MassBank FU000292; CHEMSPIDER 24606165;
Comment: PrecursorMz=965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15.0 V
Num Peaks: 29
203.8	37
349.8	28
405.9	14
406.5	95
407.2	18
412.2	19
412.9	42
552.1	63
552.9	40
557.9	11
558.8	19
569.9	18
596.9	13
597.7	21
614.8	72
615.6	167
616.4	32
754.8	31
755.7	57
756.5	21
760.9	115
761.8	194
762.6	24
918.5	11
963	13
963.5	503
964.4	999
965.2	424
966.1	83

NAME: GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C1OC(C4O)C(OC(C4O)C)OC(C3NC(C)=O)C(C(CO)OC3OCC=O)OC(C(NC(C)=O)2)OC(CO)C(O)C(O)2)C(C(O)C(CO)O1)O
INCHI: InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
INCHIKEY: InChIKey=BYXUAMYDPJGJNM-GPVKSKMESA-N
COLLISIONENERGY: 20.0
FORMULA: C32H53N3O21
RETENTIONTIME: 17.473
IONMODE: Positive
Links: MassBank FU000293; CHEMSPIDER 24606165;
Comment: PrecursorMz=965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 V
Num Peaks: 74
203.3	96
204	607
205.1	14
210	13
221.9	83
318	28
331.4	24
332.1	10
349.1	42
349.7	356
350.4	54
352.2	10
366.2	32
366.9	99
367.7	28
375.9	22
376.5	109
377.3	24
388.4	18
394.1	12
394.8	41
405.9	152
406.5	999
407.2	185
407.9	33
411.9	78
412.6	649
413.3	146
414	24
516.3	14
522.4	18
534.9	18
540.9	18
552	362
552.7	658
553.5	56
554.2	13
558	120
558.7	228
559.8	17
568.8	84
569.5	205
570.4	74
571.1	21
596.7	88
597.7	229
598.4	31
614.7	347
615.5	940
616.2	285
617	41
714.8	17
715.7	53
742.4	12
743	34
744	47
744.7	12
754.5	79
755.1	195
755.9	329
756.7	36
760.5	97
761.2	730
762.1	361
763	49
772.8	17
818.5	15
918.2	32
918.9	33
963.2	121
963.9	536
964.9	686
965.7	102
966.4	34

NAME: GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
Authors: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
License: CC BY-SA
SMILES: CC(=O)NC(C1OC(C4O)C(OC(C4O)C)OC(C3NC(C)=O)C(C(CO)OC3OCC=O)OC(C(NC(C)=O)2)OC(CO)C(O)C(O)2)C(C(O)C(CO)O1)O
INCHI: InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
INCHIKEY: InChIKey=BYXUAMYDPJGJNM-GPVKSKMESA-N
COLLISIONENERGY: 25.0
FORMULA: C32H53N3O21
RETENTIONTIME: 17.54
IONMODE: Positive
Links: MassBank FU000294; CHEMSPIDER 24606165;
Comment: PrecursorMz=965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25.0 V
Num Peaks: 60
203.3	40
203.9	999
204.5	20
205.2	11
210	53
221.3	18
221.9	144
287.8	10
317.7	55
318.4	11
331.6	39
349	22
349.6	328
350.3	65
358.8	10
366	50
366.7	194
367.4	38
376.1	35
376.8	124
377.7	10
389	14
394.4	59
395.1	21
406.1	181
406.7	994
407.3	10
408	28
412	56
412.6	503
413.3	57
414	15
512.6	12
540.8	12
551.4	15
552	193
552.8	367
553.6	38
558	54
558.8	78
560	11
568.6	25
569.3	92
570.2	47
571	10
596.5	15
597.2	78
598	35
614.9	185
615.7	238
616.4	54
715.5	26
743.4	36
754.8	48
755.7	80
756.6	10
760.8	33
761.8	84
762.6	16
964.7	21

NAME: Naringenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIKEY: InChIKey=FTVWIRXFELQLPI-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000122; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 4
147.044	20
153.019	30
273.076	999
274.083	30

NAME: Naringenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIKEY: InChIKey=FTVWIRXFELQLPI-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000123; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 12
119.051	45
123.044	36
147.044	606
148.048	10
151.039	11
153.018	999
154.023	26
179.036	13
189.058	16
255.067	15
273.076	527
274.081	23

NAME: Naringenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIKEY: InChIKey=FTVWIRXFELQLPI-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000124; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 12
67.019	17
68.998	11
69.036	8
91.054	72
95.05	19
97.029	10
107.051	21
119.05	337
123.044	38
147.044	226
153.018	999
154.023	34

NAME: Naringenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIKEY: InChIKey=FTVWIRXFELQLPI-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000125; INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N; KEGG C00509; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 29
53.037	10
55.017	70
65.038	111
67.018	165
68.997	238
69.035	194
77.039	59
79.018	32
81.034	12
83.014	46
85.03	8
91.054	774
92.058	15
92.999	10
95.05	91
97.029	90
107.049	63
111.011	37
115.054	28
119.05	538
120.054	13
123.044	23
125.022	17
128.06	19
147.043	58
152.06	30
153.018	999
154.024	43
157.068	9

NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
INCHIKEY: InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N
COLLISIONENERGY: 15
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000126; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 4
147.044	29
153.018	39
273.076	999
274.084	20

NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
INCHIKEY: InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N
COLLISIONENERGY: 25
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000127; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 10
107.051	11
119.051	50
123.045	38
147.044	612
151.04	12
153.018	999
154.022	12
179.038	13
189.058	16
273.076	440

NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
INCHIKEY: InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N
COLLISIONENERGY: 40
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000128; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 12
67.019	19
68.997	12
69.036	10
91.054	79
95.05	20
97.029	12
107.049	22
119.05	350
123.044	36
147.044	218
153.018	999
154.022	16

NAME: Naringenin chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
INCHIKEY: InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N
COLLISIONENERGY: 55
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000129; INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N; KEGG C06561; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 28
53.038	11
55.016	78
65.038	128
67.018	178
68.997	262
69.035	214
77.039	66
79.018	35
81.036	12
83.014	48
85.029	10
91.054	825
92.057	16
92.996	10
95.05	95
97.029	94
107.049	62
111.011	37
115.055	30
119.05	536
120.054	11
123.044	22
125.022	17
128.061	15
147.043	55
152.061	28
153.018	999
154.022	20

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000164; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
287.055	999
288.061	29

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000165; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 3
153.018	8
287.055	999
288.06	40

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000166; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 66
55.051	7
67.018	6
68.996	44
69.07	21
77.037	6
79.054	14
81.035	6
93.032	15
103.053	8
105.037	46
107.05	71
109.028	46
111.012	111
115.052	20
117.068	15
119.047	19
121.028	598
122.032	14
127.043	21
128.06	16
129.067	33
131.049	9
133.031	73
135.047	34
136.017	15
137.023	179
139.053	11
141.07	24
143.051	10
145.06	53
147.045	123
153.018	999
154.021	23
155.059	14
157.065	131
161.059	41
163.042	9
165.02	330
166.027	16
167.052	9
169.068	13
171.046	66
173.059	11
175.057	22
183.034	56
184.053	12
185.063	97
189.058	22
197.062	20
201.056	10
203.059	33
213.059	267
214.061	12
216.045	17
217.055	12
229.049	58
231.067	115
241.053	142
242.058	16
243.066	19
245.046	15
258.058	187
259.067	70
269.053	21
287.055	822
288.057	41

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000167; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 84
53.036	16
55.015	28
57.067	11
65.037	82
67.017	71
68.996	389
70.062	10
77.037	100
78.045	7
79.054	85
81.033	48
83.013	17
89.036	9
91.052	48
93.034	82
94.041	8
95.047	32
97.028	37
103.053	22
105.039	100
106.043	14
107.049	152
108.023	37
109.027	63
111.043	77
115.053	175
116.058	12
117.065	30
119.051	90
121.03	737
122.034	21
123.042	15
125.023	17
127.049	70
128.06	231
129.064	97
131.049	64
132.053	9
133.029	20
134.032	9
135.046	20
136.014	31
137.022	124
139.054	77
140.059	7
141.069	26
143.049	41
144.055	9
145.061	75
147.044	89
151.042	11
153.018	999
154.022	30
155.059	66
156.06	9
157.066	210
158.066	10
160.053	16
161.055	37
163.041	21
165.02	58
166.03	8
167.051	19
168.059	23
171.047	66
183.041	14
184.055	39
185.063	43
187.041	12
188.051	8
195.05	12
197.058	7
201.058	14
203.037	9
212.053	8
213.059	134
216.044	24
229.052	108
230.056	8
241.052	16
257.053	16
258.048	17
269.043	11
285.041	11

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000181; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
303.05	999
304.062	37

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000201; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 8
137.023	9
153.018	12
165.02	15
229.054	30
257.053	25
285.046	12
303.05	999
304.061	50

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000202; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 72
55.017	10
68.997	34
81.034	12
93.034	26
95.052	30
105.045	15
107.056	15
109.028	79
110.035	10
111.009	134
115.054	15
117.066	27
121.028	186
123.043	62
127.042	38
129.066	9
131.047	26
133.045	24
135.044	44
137.024	601
138.029	14
139.048	10
143.05	9
145.061	66
149.026	69
151.042	9
153.018	912
154.023	19
155.05	104
157.066	15
159.045	23
161.06	63
163.043	120
165.02	370
166.028	54
173.058	141
177.041	40
179.037	36
183.042	162
184.052	12
185.062	8
187.042	82
191.051	43
195.033	35
200.048	10
201.056	384
202.059	14
203.038	10
205.047	40
207.033	20
211.042	43
213.057	20
215.038	19
217.051	12
219.056	76
228.043	78
229.05	999
230.054	40
232.038	22
233.046	14
239.035	63
245.046	26
246.055	19
247.063	101
257.05	414
258.055	25
274.049	102
275.056	16
285.038	131
286.043	11
303.05	689
304.054	31

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000221; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; KEGG C00389; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 87
53.036	21
55.016	60
65.037	52
67.017	68
67.055	38
68.996	304
77.038	50
79.053	13
81.034	105
83.014	11
89.037	10
91.051	35
93.032	34
95.049	60
97.028	29
103.053	40
105.042	94
107.048	47
108.021	25
109.028	131
110.035	18
111.013	73
113.036	13
115.053	172
116.06	17
117.067	143
119.045	22
121.029	255
122.034	14
123.043	93
124.02	11
125.023	14
126.04	25
127.049	218
128.06	60
129.06	22
131.047	124
133.025	22
135.042	54
136.017	24
137.025	530
138.03	14
139.051	31
141.036	12
143.05	18
144.056	18
145.062	204
147.042	22
149.029	40
150.031	10
151.039	9
153.018	999
154.025	27
155.051	594
156.055	25
157.063	16
159.044	49
160.054	19
161.053	72
163.043	68
165.021	66
166.028	14
171.046	19
172.053	10
173.061	186
176.049	10
177.036	35
179.037	55
183.047	168
184.055	46
187.044	110
191.049	15
200.049	47
201.058	180
203.037	50
211.043	70
217.053	23
219.044	16
227.036	13
228.045	72
229.053	372
230.056	16
232.04	14
239.036	32
245.049	40
257.053	47
285.041	25

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000241; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; KEGG C00814; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
285.076	999
286.093	30

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000261; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; KEGG C00814; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 11
123.043	18
149.023	20
152.01	36
153.018	10
229.084	60
242.054	25
253.048	37
269.043	20
270.052	79
285.058	999
286.071	39

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000262; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; KEGG C00814; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 80
67.016	8
68.995	13
79.053	11
90.044	20
96.018	13
103.053	23
105.066	36
107.047	27
111.01	35
115.052	15
118.04	293
119.047	29
121.036	96
123.04	274
124.012	319
129.064	11
130.042	25
131.049	26
132.052	19
133.062	132
135.043	16
136.016	9
139.041	26
141.07	32
144.052	20
145.058	51
146.07	8
149.022	286
151.041	8
152.009	791
153.018	353
155.058	17
157.062	16
158.038	288
159.06	32
161.078	34
163.041	22
167.039	9
168.059	50
169.066	41
170.026	85
171.052	25
172.053	18
173.066	27
179.037	78
181.068	10
183.066	45
184.054	17
185.062	59
186.067	69
187.074	21
196.054	32
197.061	174
198.068	22
199.062	14
200.049	21
201.067	42
211.066	37
212.056	20
213.057	766
214.065	144
215.068	10
216.045	40
224.049	37
225.056	99
226.064	26
227.05	19
229.088	470
230.091	13
241.052	357
242.06	999
243.064	36
252.047	81
253.054	495
254.06	19
269.05	544
270.058	474
271.061	14
285.076	436
286.08	15

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000263; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; KEGG C00814; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 89
55.015	7
65.036	10
67.016	27
68.023	6
68.995	56
77.037	36
79.052	40
89.036	66
90.044	178
91.051	22
95.048	13
96.018	74
102.044	42
103.052	52
105.065	21
107.046	8
108.022	25
111.009	36
115.052	137
116.057	25
117.061	29
118.04	274
119.046	23
121.037	108
123.038	50
124.012	393
125.02	9
127.049	19
128.058	55
129.063	66
130.041	110
131.046	58
132.051	23
133.06	51
134.037	10
135.04	10
136.014	14
137.021	11
139.052	59
140.06	41
141.068	87
143.047	35
144.053	34
145.059	68
147.043	13
149.022	38
151.049	9
152.007	145
153.018	230
155.052	46
156.055	7
157.058	101
158.04	201
159.048	30
160.052	19
167.048	16
168.057	107
169.064	59
170.024	17
171.044	127
172.051	15
173.06	15
179.047	13
181.065	8
183.052	25
184.053	39
185.061	193
186.067	57
187.049	15
195.047	19
196.053	25
197.06	157
198.059	11
199.04	28
200.047	15
201.056	9
211.049	12
212.049	17
213.055	999
214.061	82
216.043	56
224.047	24
225.054	71
227.036	22
229.081	14
241.05	405
242.058	116
253.052	88
269.048	144

NAME: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
INCHI: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
INCHIKEY: InChIKey=BAPAICNRGIBFJT-UHFFFAOYSA-O
COLLISIONENERGY: 15
FORMULA: C12H18NO3+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000306; INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
165.055	976
224.128	999

NAME: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
INCHI: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
INCHIKEY: InChIKey=BAPAICNRGIBFJT-UHFFFAOYSA-O
COLLISIONENERGY: 25
FORMULA: C12H18NO3+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000307; INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 2
121.029	178
165.055	999

NAME: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
INCHI: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
INCHIKEY: InChIKey=BAPAICNRGIBFJT-UHFFFAOYSA-O
COLLISIONENERGY: 40
FORMULA: C12H18NO3+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000308; INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
65.038	21
93.033	46
121.03	999
165.055	114

NAME: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
INCHI: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
INCHIKEY: InChIKey=BAPAICNRGIBFJT-UHFFFAOYSA-O
COLLISIONENERGY: 55
FORMULA: C12H18NO3+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000309; INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 3
65.038	464
93.033	361
121.031	999

NAME: Benzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
INCHIKEY: InChIKey=HOPVGFKDVOOCHD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H18NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000310; INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
149.059	961
208.133	999

NAME: Benzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
INCHIKEY: InChIKey=HOPVGFKDVOOCHD-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C12H18NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000311; INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 2
105.033	248
149.059	999

NAME: Benzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
INCHIKEY: InChIKey=HOPVGFKDVOOCHD-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C12H18NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000312; INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 3
77.039	296
105.034	999
149.06	119

NAME: Benzoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
INCHIKEY: InChIKey=HOPVGFKDVOOCHD-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H18NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000313; INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 2
77.039	999
105.034	414

NAME: Caffeoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O
INCHI: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1
INCHIKEY: InChIKey=HLGBXKIGYXVIFU-UHFFFAOYSA-O
COLLISIONENERGY: 15
FORMULA: C14H20NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000318; INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
207.066	618
266.143	999

NAME: Caffeoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O
INCHI: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1
INCHIKEY: InChIKey=HLGBXKIGYXVIFU-UHFFFAOYSA-O
COLLISIONENERGY: 25
FORMULA: C14H20NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000319; INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 2
163.041	133
207.066	999

NAME: Caffeoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O
INCHI: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1
INCHIKEY: InChIKey=HLGBXKIGYXVIFU-UHFFFAOYSA-O
COLLISIONENERGY: 40
FORMULA: C14H20NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000320; INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
107.049	19
117.033	170
130.064	9
135.044	316
145.029	353
147.013	24
163.041	999
207.066	239

NAME: Caffeoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O
INCHI: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1
INCHIKEY: InChIKey=HLGBXKIGYXVIFU-UHFFFAOYSA-O
COLLISIONENERGY: 55
FORMULA: C14H20NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000321; INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 7
89.04	325
107.048	116
117.035	999
130.07	37
135.043	786
145.029	361
163.04	345

NAME: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
INCHI: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
INCHIKEY: InChIKey=ZMPGJEYFRZCHQC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C11H17N2O2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000343; INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
150.052	659
209.124	999

NAME: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
INCHI: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
INCHIKEY: InChIKey=ZMPGJEYFRZCHQC-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C11H17N2O2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000344; INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 2
106.029	279
150.052	999

NAME: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
INCHI: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
INCHIKEY: InChIKey=ZMPGJEYFRZCHQC-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H17N2O2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000345; INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 3
78.034	188
106.029	999
150.052	157

NAME: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
INCHI: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
INCHIKEY: InChIKey=ZMPGJEYFRZCHQC-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H17N2O2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000346; INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 2
78.034	999
106.029	389

NAME: Acetylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)OCC[N+](C)(C)C
INCHI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIKEY: InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C7H16NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000347; INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N; KEGG C01996; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
43.017	15
60.08	57
87.041	999
146.115	92

NAME: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=CC=C1
INCHI: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+
INCHIKEY: InChIKey=JSIOTGHMQGLKET-MDZDMXLPSA-N
COLLISIONENERGY: 15
FORMULA: C14H20NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000348; INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
175.076	942
234.152	999

NAME: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=CC=C1
INCHI: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+
INCHIKEY: InChIKey=JSIOTGHMQGLKET-MDZDMXLPSA-N
COLLISIONENERGY: 25
FORMULA: C14H20NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000349; INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 2
131.05	199
175.076	999

NAME: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=CC=C1
INCHI: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+
INCHIKEY: InChIKey=JSIOTGHMQGLKET-MDZDMXLPSA-N
COLLISIONENERGY: 40
FORMULA: C14H20NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000350; INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 3
103.055	687
131.05	999
175.077	163

NAME: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=CC=C1
INCHI: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+
INCHIKEY: InChIKey=JSIOTGHMQGLKET-MDZDMXLPSA-N
COLLISIONENERGY: 55
FORMULA: C14H20NO2+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000351; INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 2
103.055	999
131.049	176

NAME: 4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=C(C=C1)O
INCHI: InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1
INCHIKEY: InChIKey=WRLCNNSWESNISL-UHFFFAOYSA-O
COLLISIONENERGY: 15
FORMULA: C14H20NO3+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000352; INCHIKEY WRLCNNSWESNISL-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
191.071	915
250.145	999

NAME: 4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=C(C=C1)O
INCHI: InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1
INCHIKEY: InChIKey=WRLCNNSWESNISL-UHFFFAOYSA-O
COLLISIONENERGY: 25
FORMULA: C14H20NO3+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000353; INCHIKEY WRLCNNSWESNISL-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 3
119.053	23
147.045	211
191.071	999

NAME: 4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=C(C=C1)O
INCHI: InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1
INCHIKEY: InChIKey=WRLCNNSWESNISL-UHFFFAOYSA-O
COLLISIONENERGY: 40
FORMULA: C14H20NO3+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000354; INCHIKEY WRLCNNSWESNISL-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
91.052	57
119.05	572
147.045	999
191.071	154

NAME: Sinapoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 15
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000384; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; KEGG C00933; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
251.093	729
310.165	999

NAME: Sinapoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 25
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000385; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; KEGG C00933; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 3
175.04	21
207.067	26
251.092	999

NAME: Sinapoylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 40
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000386; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; KEGG C00933; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 5
119.047	70
147.039	287
175.037	999
207.065	564
251.092	679

NAME: Alanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 90.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C(=O)O)N
INCHI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
INCHIKEY: InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C3H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000387; INCHIKEY QNAYBMKLOCPYGJ-UHFFFAOYSA-N; KEGG C00041; PUBCHEM CID;
Comment: PrecursorMz=90.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
44.049	609
90.056	999

NAME: Valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000388; INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N; KEGG C00183; PUBCHEM CID;
Comment: PrecursorMz=118.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
72.082	584
118.09	999

NAME: Valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000389; INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N; KEGG C00183; PUBCHEM CID;
Comment: PrecursorMz=118.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 6
44.051	3
53.042	4
55.057	629
57.06	36
59.051	14
72.082	999

NAME: Valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000390; INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N; KEGG C00183; PUBCHEM CID;
Comment: PrecursorMz=118.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
39.023	40
41.04	12
42.035	59
43.019	5
44.051	21
45.036	44
53.042	56
55.057	999
56.052	137
57.06	503
58.067	1
59.052	55
72.082	182

NAME: Valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000391; INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N; KEGG C00183; PUBCHEM CID;
Comment: PrecursorMz=118.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 17
37.007	4
38.013	4
39.024	225
41.04	89
42.035	670
43.019	65
44.051	65
44.997	49
45.035	119
53.042	122
55.057	521
56.052	999
57.06	946
58.067	22
59.051	32
69.034	1
72.084	30

NAME: Leucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000392; INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N; KEGG C00123; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
86.099	999
132.106	134

NAME: Leucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000393; INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N; KEGG C00123; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 9
39.023	1
41.04	26
43.056	90
44.052	217
55.057	3
62.933	3
69.073	39
73.066	4
86.099	999

NAME: Leucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000394; INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N; KEGG C00123; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
39.024	80
41.04	490
43.019	3
43.055	604
44.052	999
45.034	11
53.046	6
55.021	49
55.057	74
56.053	12
57.061	18
58.046	1
59.051	2
62.932	16
67.06	1
69.072	24
73.03	6
73.066	7
86.1	54

NAME: Isoleucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000395; INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N; KEGG C00407; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
86.099	618
132.104	999

NAME: Isoleucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000396; INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N; KEGG C00407; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
69.073	25
86.099	999
132.106	113

NAME: Isoleucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000397; INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N; KEGG C00407; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 13
39.024	2
41.04	28
44.052	121
45.036	6
55.058	3
56.053	3
57.059	19
58.067	20
59.052	1
67.058	3
69.073	503
73.067	5
86.099	999

NAME: Isoleucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000398; INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N; KEGG C00407; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
39.023	138
41.04	524
42.036	32
43.054	27
44.052	999
45.035	185
53.042	15
55.057	76
56.052	572
57.06	875
58.067	140
59.051	23
62.933	8
67.057	30
69.073	533
70.068	45
71.074	29
73.067	15
86.099	212

NAME: Serine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 106.049866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C3H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000399; INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N; KEGG C00065; PUBCHEM CID;
Comment: PrecursorMz=106.049866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
60.045	437
70.03	2
88.04	101
106.05	999

NAME: Serine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 106.049866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C3H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000400; INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N; KEGG C00065; PUBCHEM CID;
Comment: PrecursorMz=106.049866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 5
42.035	20
60.045	999
70.03	58
88.04	187
106.052	216

NAME: Serine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 106.049866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C3H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000401; INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N; KEGG C00065; PUBCHEM CID;
Comment: PrecursorMz=106.049866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
42.035	100
43.019	6
60.045	999
70.03	79
88.041	78
106.053	20

NAME: Serine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 106.049866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C3H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000402; INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N; KEGG C00065; PUBCHEM CID;
Comment: PrecursorMz=106.049866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
42.035	550
43.019	82
60.045	999
70.03	25
88.04	9

NAME: Threonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C(C(=O)O)N)O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000403; INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N; KEGG C00188; PUBCHEM CID;
Comment: PrecursorMz=120.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
56.051	16
74.061	290
102.056	213
120.067	999

NAME: Threonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C(C(=O)O)N)O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000404; INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N; KEGG C00188; PUBCHEM CID;
Comment: PrecursorMz=120.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 6
56.051	326
57.034	15
74.061	999
84.045	77
102.056	407
120.067	278

NAME: Threonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C(C(=O)O)N)O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000405; INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N; KEGG C00188; PUBCHEM CID;
Comment: PrecursorMz=120.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
46.03	9
56.051	872
57.034	82
58.067	5
74.061	999
84.045	92
102.056	138
120.067	26

NAME: Threonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C(C(=O)O)N)O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000406; INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N; KEGG C00188; PUBCHEM CID;
Comment: PrecursorMz=120.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
46.03	21
56.051	999
57.034	199
58.029	5
58.066	5
74.061	266
84.046	11

NAME: Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000407; INCHIKEY COLNVLDHVKWLRT-UHFFFAOYSA-N; KEGG C00079; PUBCHEM CID;
Comment: PrecursorMz=166.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 7
103.055	12
107.05	5
120.083	999
121.085	3
131.05	33
149.06	38
166.089	242

NAME: Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000408; INCHIKEY COLNVLDHVKWLRT-UHFFFAOYSA-N; KEGG C00079; PUBCHEM CID;
Comment: PrecursorMz=166.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 7
79.055	7
93.071	12
103.056	150
107.051	23
120.083	999
121.085	8
131.05	10

NAME: Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000409; INCHIKEY COLNVLDHVKWLRT-UHFFFAOYSA-N; KEGG C00079; PUBCHEM CID;
Comment: PrecursorMz=166.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 17
64.929	5
65.039	2
77.038	182
79.054	89
80.051	4
91.055	98
93.07	66
95.051	25
102.047	30
103.056	999
104.058	11
105.049	17
107.051	6
118.067	21
119.073	18
120.083	340
121.085	4

NAME: Tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000410; INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N; KEGG C00082; PUBCHEM CID;
Comment: PrecursorMz=182.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
136.076	113
165.056	277
182.082	999

NAME: Tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000411; INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N; KEGG C00082; PUBCHEM CID;
Comment: PrecursorMz=182.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 6
119.052	43
123.046	101
136.075	821
147.043	84
165.056	999
182.082	357

NAME: Tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000412; INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N; KEGG C00082; PUBCHEM CID;
Comment: PrecursorMz=182.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 10
91.055	36
95.05	14
119.052	201
121.066	11
123.043	385
136.076	999
137.076	20
147.045	204
165.057	355
182.082	21

NAME: Tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000413; INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N; KEGG C00082; PUBCHEM CID;
Comment: PrecursorMz=182.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 28
43.019	2
65.039	3
67.055	1
77.039	49
81.071	4
91.054	999
92.057	13
93.07	12
94.063	4
95.05	444
96.054	4
103.056	35
105.046	2
107.05	51
108.081	6
109.066	33
117.058	1
118.067	40
119.052	693
120.053	10
121.066	12
123.045	633
124.048	8
136.076	543
137.073	13
147.045	58
165.055	6
166.988	5

NAME: Tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000414; INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N; KEGG C00082; PUBCHEM CID;
Comment: PrecursorMz=182.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 26
43.019	2
51.025	3
55.02	1
65.039	52
67.055	10
77.039	199
78.043	2
79.055	8
81.07	8
91.054	999
92.057	16
93.062	6
94.044	9
95.05	371
96.054	4
103.056	16
105.046	10
107.049	130
108.07	5
109.066	15
117.06	8
118.066	18
119.052	152
120.057	5
123.043	62
136.076	29

NAME: Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.097156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000415; INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N; KEGG C00078; PUBCHEM CID;
Comment: PrecursorMz=205.097156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 10
57.071	6
118.068	5
132.081	8
144.082	8
146.062	68
149.025	53
159.094	24
188.073	999
189.077	16
205.1	104

NAME: Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.097156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000416; INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N; KEGG C00078; PUBCHEM CID;
Comment: PrecursorMz=205.097156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 24
57.072	11
74.024	7
87.045	6
91.054	6
115.055	15
117.065	26
118.067	256
119.069	2
121.03	7
127.055	3
130.066	26
132.081	95
142.066	32
143.075	37
144.082	197
145.079	6
146.061	999
147.065	17
149.025	75
159.094	99
160.082	13
170.061	75
188.073	293
189.078	6

NAME: Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.097156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000417; INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N; KEGG C00078; PUBCHEM CID;
Comment: PrecursorMz=205.097156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 30
65.039	8
74.024	16
89.037	7
90.045	3
91.055	192
93.035	7
103.057	16
105.072	14
115.054	327
116.058	57
117.06	291
118.066	999
119.069	19
121.031	17
127.053	27
128.052	21
130.066	138
131.072	13
132.081	147
140.05	10
141.058	4
142.066	126
143.075	309
144.081	100
145.067	9
146.062	126
149.025	9
155.061	10
159.093	14
170.061	30

NAME: Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.097156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000418; INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N; KEGG C00078; PUBCHEM CID;
Comment: PrecursorMz=205.097156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 38
65.039	42
74.024	9
77.038	43
79.053	4
89.039	133
90.046	78
91.055	651
92.058	16
93.056	9
95.052	2
101.04	11
102.046	16
103.057	85
104.054	13
105.071	29
106.064	4
113.039	5
114.047	14
115.054	999
116.058	186
117.058	692
118.066	375
119.067	9
126.046	7
127.054	25
128.05	55
129.052	9
130.066	248
131.071	24
132.081	37
140.052	36
141.058	32
142.066	184
143.075	228
144.08	16
146.059	4
155.063	5
158.087	2

NAME: Arginine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.118956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C6H14N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000419; INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N; KEGG C00062; PUBCHEM CID;
Comment: PrecursorMz=175.118956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 16
60.056	665
70.066	999
72.081	71
97.078	11
98.061	7
98.987	11
112.087	88
113.073	10
114.104	20
115.089	23
116.073	798
130.097	292
141.068	9
157.11	38
158.094	246
175.12	785

NAME: Arginine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.118956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C6H14N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000420; INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N; KEGG C00062; PUBCHEM CID;
Comment: PrecursorMz=175.118956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 9
60.057	317
70.066	999
71.051	15
72.081	47
112.087	35
116.073	222
130.097	113
158.094	32
175.12	39

NAME: Arginine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.118956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C6H14N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000421; INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N; KEGG C00062; PUBCHEM CID;
Comment: PrecursorMz=175.118956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
60.056	173
70.066	999
71.049	25
72.08	29
112.087	12
116.073	53
130.097	42

NAME: Histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 156.076756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=C(NC=N1)CC(C(=O)O)N
INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
INCHIKEY: InChIKey=HNDVDQJCIGZPNO-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C6H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000422; INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N; KEGG C00135; PUBCHEM CID;
Comment: PrecursorMz=156.076756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 6
83.059	6
95.06	38
110.07	762
112.086	2
138.065	2
156.074	999

NAME: Histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 156.076756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=C(NC=N1)CC(C(=O)O)N
INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
INCHIKEY: InChIKey=HNDVDQJCIGZPNO-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C6H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000423; INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N; KEGG C00135; PUBCHEM CID;
Comment: PrecursorMz=156.076756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 10
56.05	9
68.049	13
81.044	9
82.052	53
83.059	157
93.044	114
95.06	92
110.07	999
111.054	8
156.074	19

NAME: Histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 156.076756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=C(NC=N1)CC(C(=O)O)N
INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
INCHIKEY: InChIKey=HNDVDQJCIGZPNO-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C6H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000424; INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N; KEGG C00135; PUBCHEM CID;
Comment: PrecursorMz=156.076756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 15
41.039	12
54.034	20
55.042	15
56.049	331
66.033	34
67.04	5
68.048	86
69.044	13
81.044	157
82.052	415
83.059	999
93.044	606
95.06	112
110.07	750
111.054	16

NAME: Histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 156.076756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=C(NC=N1)CC(C(=O)O)N
INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
INCHIKEY: InChIKey=HNDVDQJCIGZPNO-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C6H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000425; INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N; KEGG C00135; PUBCHEM CID;
Comment: PrecursorMz=156.076756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=45 eV
Num Peaks: 17
39.022	16
41.038	38
42.034	11
43.041	7
54.034	169
55.042	104
56.049	999
66.032	166
67.04	16
68.048	80
69.044	41
81.044	469
82.052	695
83.059	868
93.044	489
95.06	40
110.07	144

NAME: Lysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.112806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCN)CC(C(=O)O)N
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000426; INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N; KEGG C00047; PUBCHEM CID;
Comment: PrecursorMz=147.112806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
84.082	22
129.102	16
130.086	257
147.113	999

NAME: Lysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.112806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCN)CC(C(=O)O)N
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000427; INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N; KEGG C00047; PUBCHEM CID;
Comment: PrecursorMz=147.112806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 6
84.082	635
101.11	11
102.094	5
129.102	43
130.086	999
147.113	375

NAME: Lysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.112806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCN)CC(C(=O)O)N
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000428; INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N; KEGG C00047; PUBCHEM CID;
Comment: PrecursorMz=147.112806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
56.051	4
67.056	5
84.082	999
85.066	5
102.094	4
112.077	3
129.104	7
130.087	253
147.113	16

NAME: Lysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.112806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCN)CC(C(=O)O)N
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000429; INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N; KEGG C00047; PUBCHEM CID;
Comment: PrecursorMz=147.112806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
41.04	1
42.035	3
55.056	12
56.051	120
57.071	4
65.04	2
67.055	51
69.059	3
74.024	8
82.067	2
84.082	999
85.066	5
95.05	2
112.077	1
130.087	3

NAME: Lysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.112806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCN)CC(C(=O)O)N
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000430; INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N; KEGG C00047; PUBCHEM CID;
Comment: PrecursorMz=147.112806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
39.023	3
41.04	18
42.036	19
43.043	2
53.041	1
54.037	1
55.056	75
56.051	563
57.071	14
65.039	18
67.055	127
68.051	7
69.059	39
71.051	1
74.025	10
82.066	12
84.082	999
85.067	1
91.054	1

NAME: Citrulline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.102966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CNC(=O)N
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C6H13N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000431; INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N; KEGG C00327; PUBCHEM CID;
Comment: PrecursorMz=176.102966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
113.071	3
115.089	2
130.097	5
133.096	5
158.094	5
159.078	514
176.102	999

NAME: Citrulline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.102966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CNC(=O)N
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C6H13N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000432; INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N; KEGG C00327; PUBCHEM CID;
Comment: PrecursorMz=176.102966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 11
70.067	40
113.071	101
114.055	13
115.087	53
116.073	26
130.097	13
133.097	12
141.068	6
158.093	3
159.078	999
176.106	166

NAME: Citrulline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.102966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CNC(=O)N
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C6H13N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000433; INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N; KEGG C00327; PUBCHEM CID;
Comment: PrecursorMz=176.102966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 17
70.067	550
86.061	8
87.093	9
96.046	3
97.078	15
113.071	833
114.055	143
115.087	182
116.073	147
130.099	7
131.081	3
133.096	8
141.068	27
142.05	18
149.024	3
159.078	999
176.106	17

NAME: Citrulline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.102966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CNC(=O)N
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C6H13N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000434; INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N; KEGG C00327; PUBCHEM CID;
Comment: PrecursorMz=176.102966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 19
68.051	3
70.067	999
71.054	7
84.045	3
86.06	26
87.093	2
88.076	2
96.046	11
97.076	7
98.061	3
99.045	1
113.071	694
114.055	110
115.087	53
116.073	77
141.066	6
142.05	7
149.023	2
159.078	140

NAME: Citrulline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.102966
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(C(=O)O)N)CNC(=O)N
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C6H13N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000435; INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N; KEGG C00327; PUBCHEM CID;
Comment: PrecursorMz=176.102966, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
68.051	6
70.066	999
71.056	8
86.061	22
96.046	8
113.071	222
114.055	33
115.088	6
116.073	16
159.078	8

NAME: Cysteine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 122.027026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)S
INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
INCHIKEY: InChIKey=XUJNEKJLAYXESH-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C3H7NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000436; INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N; KEGG C00097; PUBCHEM CID;
Comment: PrecursorMz=122.027026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
76.022	94
86.99	16
105.001	111
122.029	999

NAME: Cysteine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 122.027026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)S
INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
INCHIKEY: InChIKey=XUJNEKJLAYXESH-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C3H7NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000437; INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N; KEGG C00097; PUBCHEM CID;
Comment: PrecursorMz=122.027026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 6
58.996	111
76.022	999
86.99	350
88.04	7
105.001	478
122.029	347

NAME: Cysteine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 122.027026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)S
INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
INCHIKEY: InChIKey=XUJNEKJLAYXESH-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C3H7NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000438; INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N; KEGG C00097; PUBCHEM CID;
Comment: PrecursorMz=122.027026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
58.997	539
70.03	5
76.023	999
86.99	295
88.041	6
105.003	169
122.029	17

NAME: Cysteine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 122.027026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)S
INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
INCHIKEY: InChIKey=XUJNEKJLAYXESH-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C3H7NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000439; INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N; KEGG C00097; PUBCHEM CID;
Comment: PrecursorMz=122.027026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 6
42.034	11
43.043	22
57.988	10
58.996	999
76.023	356
86.99	33

NAME: Methionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.058326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C5H11NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000440; INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N; KEGG C00073; PUBCHEM CID;
Comment: PrecursorMz=150.058326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
102.056	14
104.055	197
133.033	210
150.058	999

NAME: Methionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.058326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C5H11NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000441; INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N; KEGG C00073; PUBCHEM CID;
Comment: PrecursorMz=150.058326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 7
56.051	254
61.012	46
74.06	23
102.056	168
104.054	999
133.033	667
150.058	422

NAME: Methionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.058326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C5H11NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000442; INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N; KEGG C00073; PUBCHEM CID;
Comment: PrecursorMz=150.058326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 10
56.051	999
61.012	437
74.06	78
84.045	41
85.029	31
87.027	106
102.056	244
104.055	798
133.033	436
150.054	64

NAME: Methionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.058326
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C5H11NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000443; INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N; KEGG C00073; PUBCHEM CID;
Comment: PrecursorMz=150.058326, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 11
44.98	13
56.051	924
58.996	11
61.012	999
74.024	106
84.045	32
85.027	22
87.027	83
102.056	34
104.055	35
133.033	16

NAME: Cystine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 241.031126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C6H12N2O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000444; INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N; KEGG C00491; PUBCHEM CID;
Comment: PrecursorMz=241.031126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
151.984	22
154	4
195.024	8
241.031	999
242.033	8

NAME: Cystine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 241.031126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C6H12N2O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000446; INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N; KEGG C00491; PUBCHEM CID;
Comment: PrecursorMz=241.031126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 26
57.073	4
69.073	7
71.087	3
73.029	2
74.025	133
83.087	6
84.962	15
88.04	12
90.056	6
97.104	7
111.118	3
120.012	478
121.015	2
121.103	3
122.028	337
136.972	8
137.038	6
139.113	3
151.984	999
152.986	8
154	72
178	34
195.025	94
205.993	5
224.004	12
241.031	232

NAME: Cystine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 241.031126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C6H12N2O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000447; INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N; KEGG C00491; PUBCHEM CID;
Comment: PrecursorMz=241.031126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 34
55.021	7
55.058	10
57.072	7
58.997	2
67.057	3
69.073	21
71.086	3
73.029	29
74.024	977
75.025	5
76.023	32
78.97	4
79.056	1
81.073	4
83.087	8
84.962	35
86.993	9
88.04	17
92.018	46
93.072	4
95.087	3
97.103	6
102.984	6
105.003	33
105.982	3
107.995	6
120.012	999
121.015	8
121.102	3
122.028	308
136.974	17
151.984	194
154	5
177.997	5

NAME: Cystine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 241.031126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H12N2O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000448; INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N; KEGG C00491; PUBCHEM CID;
Comment: PrecursorMz=241.031126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 34
41.039	3
43.056	4
46.031	4
47.993	9
55.021	14
55.057	19
57.072	7
58.997	11
59.052	1
62.931	1
67.057	5
69.073	16
73.029	32
74.017	999
75.018	6
76.023	47
78.97	6
79.057	4
81.071	2
83.087	2
84.962	33
86.992	19
88.04	3
91.057	3
92.018	27
93.073	3
95.087	1
102.985	4
105.003	24
105.98	2
120.012	228
121.016	1
122.028	26
151.986	3

NAME: Proline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 116.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C5H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000449; INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N; KEGG C00148; PUBCHEM CID;
Comment: PrecursorMz=116.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
70.067	68
116.075	999

NAME: Proline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 116.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C5H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000450; INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N; KEGG C00148; PUBCHEM CID;
Comment: PrecursorMz=116.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
70.067	933
116.075	999

NAME: Proline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 116.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C5H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000451; INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N; KEGG C00148; PUBCHEM CID;
Comment: PrecursorMz=116.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 8
39.023	36
41.04	112
42.036	124
43.054	165
44.051	28
53.042	42
68.053	98
70.067	999

NAME: Aspartic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 134.044786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)O
INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
INCHIKEY: InChIKey=CKLJMWTZIZZHCS-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C4H7NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000452; INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N; KEGG C00049; PUBCHEM CID;
Comment: PrecursorMz=134.044786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
74.023	52
88.037	238
116.034	318
134.043	999

NAME: Aspartic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 134.044786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)O
INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
INCHIKEY: InChIKey=CKLJMWTZIZZHCS-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C4H7NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000453; INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N; KEGG C00049; PUBCHEM CID;
Comment: PrecursorMz=134.044786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 7
43.018	7
46.028	60
70.027	42
74.023	851
88.037	999
116.034	368
134.043	319

NAME: Aspartic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 134.044786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)O
INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
INCHIKEY: InChIKey=CKLJMWTZIZZHCS-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C4H7NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000454; INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N; KEGG C00049; PUBCHEM CID;
Comment: PrecursorMz=134.044786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
43.017	23
46.028	69
70.027	141
74.023	999
88.037	461
116.034	37
134.044	18

NAME: Aspartic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 134.044786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)O
INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
INCHIKEY: InChIKey=CKLJMWTZIZZHCS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C4H7NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000455; INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N; KEGG C00049; PUBCHEM CID;
Comment: PrecursorMz=134.044786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
37.028	2
43.017	162
44.049	4
46.028	116
61.028	1
64.928	1
70.027	267
74.023	999
88.038	146
106.072	5

NAME: Asparagine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 133.060766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)N
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C4H8N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000456; INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N; KEGG C00152; PUBCHEM CID;
Comment: PrecursorMz=133.060766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
74.024	11
87.056	159
88.041	17
116.036	40
133.062	999

NAME: Asparagine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 133.060766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)N
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C4H8N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000457; INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N; KEGG C00152; PUBCHEM CID;
Comment: PrecursorMz=133.060766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 11
44.05	12
46.03	33
60.045	5
70.03	20
74.024	737
87.056	999
88.041	285
98.026	10
105.071	10
116.036	322
133.061	681

NAME: Asparagine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 133.060766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)N
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C4H8N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000458; INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N; KEGG C00152; PUBCHEM CID;
Comment: PrecursorMz=133.060766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
43.019	12
44.05	28
46.03	40
60.045	9
70.03	61
74.024	999
87.056	325
88.041	90
98.026	8
99.01	7
105.073	15
116.036	90
133.063	42

NAME: Asparagine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 133.060766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)N
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C4H8N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000459; INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N; KEGG C00152; PUBCHEM CID;
Comment: PrecursorMz=133.060766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
43.019	53
44.05	64
45.043	14
46.03	67
60.045	23
70.03	139
71.015	3
74.024	999
79.056	3
87.056	44
88.04	12
91.055	9
98.027	4
99.01	12
105.071	15
116.036	10

NAME: Asparagine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 133.060766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(C(C(=O)O)N)C(=O)N
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C4H8N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000460; INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N; KEGG C00152; PUBCHEM CID;
Comment: PrecursorMz=133.060766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 23
37.029	9
42.034	25
43.019	300
44.05	257
45.043	47
46.03	144
53.004	37
55.02	10
55.055	7
60.046	63
65.042	14
70.03	273
71.013	15
74.024	999
77.039	43
79.056	21
87.058	12
88.04	8
91.055	38
99.012	14
103.056	6
105.071	20
115.055	6

NAME: Glutamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 148.060436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C5H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000461; INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N; KEGG C00025; PUBCHEM CID;
Comment: PrecursorMz=148.060436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
84.045	22
102.056	67
130.049	177
148.059	999

NAME: Glutamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 148.060436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C5H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000462; INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N; KEGG C00025; PUBCHEM CID;
Comment: PrecursorMz=148.060436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 5
84.044	977
102.056	751
130.049	999
131.032	19
148.059	747

NAME: Glutamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 148.060436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C5H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000463; INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N; KEGG C00025; PUBCHEM CID;
Comment: PrecursorMz=148.060436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
56.049	29
84.044	999
85.028	25
102.056	287
130.049	144
148.061	32

NAME: Glutamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 148.060436
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C5H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000464; INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N; KEGG C00025; PUBCHEM CID;
Comment: PrecursorMz=148.060436, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
41.038	36
56.049	269
84.044	999
85.028	31
102.056	32

NAME: Glutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.076416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)N)C(C(=O)O)N
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C5H10N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000465; INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N; KEGG C00064; PUBCHEM CID;
Comment: PrecursorMz=147.076416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
84.045	7
101.073	23
130.05	414
147.076	999

NAME: Glutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.076416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)N)C(C(=O)O)N
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C5H10N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000466; INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N; KEGG C00064; PUBCHEM CID;
Comment: PrecursorMz=147.076416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 5
84.045	276
101.073	84
102.058	13
130.05	999
147.078	258

NAME: Glutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.076416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)N)C(C(=O)O)N
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C5H10N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000467; INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N; KEGG C00064; PUBCHEM CID;
Comment: PrecursorMz=147.076416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
56.051	10
84.045	999
85.029	9
101.074	53
102.056	41
130.051	521
147.078	21

NAME: Glutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.076416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CC(=O)N)C(C(=O)O)N
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C5H10N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000468; INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N; KEGG C00064; PUBCHEM CID;
Comment: PrecursorMz=147.076416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
41.04	24
56.051	154
74.024	4
84.045	999
85.029	19
102.058	13
130.051	18

NAME: Aminocaproic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCC(=O)O)CCN
INCHI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
INCHIKEY: InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000469; INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N; KEGG C02378; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 9
68.051	5
69.071	138
73.066	28
79.055	53
96.083	83
97.067	148
114.093	999
115.077	134
132.103	746

NAME: Aminocaproic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCC(=O)O)CCN
INCHI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
INCHIKEY: InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000470; INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N; KEGG C02378; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 16
41.04	20
55.056	24
67.056	23
68.051	34
69.071	999
71.05	15
72.081	9
73.066	163
79.055	371
84.082	12
86.098	20
96.083	261
97.067	305
114.093	881
115.077	74
132.103	142

NAME: Aminocaproic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCC(=O)O)CCN
INCHI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
INCHIKEY: InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000471; INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N; KEGG C02378; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 21
39.024	42
41.04	286
43.02	12
43.055	15
45.034	8
55.056	317
67.056	89
68.051	38
69.071	999
70.067	22
71.05	27
72.082	11
73.066	229
77.039	74
79.055	400
81.059	15
86.097	17
95.05	17
96.083	70
97.067	47
114.093	23

NAME: Aminocaproic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCC(=O)O)CCN
INCHI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
INCHIKEY: InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000472; INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N; KEGG C02378; PUBCHEM CID;
Comment: PrecursorMz=132.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 28
39.024	267
41.04	972
43.02	43
43.055	49
45.035	76
51.025	18
53.042	76
55.057	999
56.051	19
57.035	13
58.043	9
59.05	12
62.93	7
65.04	15
67.057	118
68.051	54
69.071	408
70.067	18
71.05	17
72.081	8
73.066	167
77.039	330
79.055	225
80.052	17
81.058	24
95.051	62
96.083	14
105.046	16

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000473; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; KEGG C00483; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
121.065	999
138.091	509

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000474; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; KEGG C00483; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
77.039	19
91.054	38
93.07	109
95.049	4
103.054	53
121.065	999

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000475; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; KEGG C00483; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
51.025	14
53.04	8
55.019	19
65.039	20
77.038	999
78.045	8
79.053	5
91.054	664
93.07	423
94.041	9
95.05	227
102.047	20
103.054	858
105.046	62
119.049	4
121.065	593

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000476; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; KEGG C00483; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 17
39.023	2
51.025	122
53.041	15
55.019	9
65.039	78
66.046	3
77.039	999
78.046	20
91.054	273
93.07	29
94.041	30
95.05	183
102.047	20
103.056	200
105.046	51
119.049	2
121.065	16

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000477; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; KEGG C00483; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 21
39.023	20
41.039	8
50.017	20
51.025	606
52.032	4
53.04	25
55.019	13
63.024	9
65.039	192
66.048	28
67.056	2
75.023	8
77.039	999
78.047	36
81.034	2
91.054	170
94.041	46
95.05	144
102.048	23
103.054	35
105.046	40

NAME: Dopamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 154.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1CCN)O)O
INCHI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIKEY: InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000478; INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N; KEGG C03758; PUBCHEM CID;
Comment: PrecursorMz=154.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
137.059	999
154.085	952

NAME: Dopamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 154.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1CCN)O)O
INCHI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIKEY: InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000479; INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N; KEGG C03758; PUBCHEM CID;
Comment: PrecursorMz=154.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
91.054	148
109.063	12
119.048	168
137.059	999

NAME: Dopamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 154.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1CCN)O)O
INCHI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIKEY: InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000480; INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N; KEGG C03758; PUBCHEM CID;
Comment: PrecursorMz=154.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
65.039	59
79.055	11
81.07	19
91.054	999
94.041	4
109.065	19
119.048	273
137.059	136

NAME: Dopamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 154.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1CCN)O)O
INCHI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIKEY: InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000481; INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N; KEGG C03758; PUBCHEM CID;
Comment: PrecursorMz=154.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 11
41.04	5
53.04	4
63.024	10
65.039	496
77.038	4
79.054	16
81.07	8
91.054	999
94.042	9
119.048	34
137.056	3

NAME: Dopamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 154.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1CCN)O)O
INCHI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIKEY: InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000482; INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N; KEGG C03758; PUBCHEM CID;
Comment: PrecursorMz=154.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 16
39.023	32
41.039	21
51.024	32
53.041	11
55.02	5
63.023	51
64.028	1
65.039	999
66.046	7
75.023	3
77.039	11
79.054	11
89.036	8
91.054	462
94.042	6
110.036	3

NAME: Spermidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.165176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C7H19N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000483; INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N; KEGG C00315; PUBCHEM CID;
Comment: PrecursorMz=146.165176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 9
58.067	33
72.082	904
75.093	161
84.084	10
112.115	216
118.07	81
129.141	424
146.063	152
146.168	999

NAME: Spermidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.165176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C7H19N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000484; INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N; KEGG C00315; PUBCHEM CID;
Comment: PrecursorMz=146.165176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 11
55.057	3
58.068	99
70.068	3
72.082	999
75.093	17
84.084	137
91.057	32
112.115	199
117.061	6
118.07	99
129.142	15

NAME: Spermidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.165176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H19N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000485; INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N; KEGG C00315; PUBCHEM CID;
Comment: PrecursorMz=146.165176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 13
42.036	6
55.057	37
56.053	4
58.068	136
65.041	6
70.067	12
72.082	999
84.084	333
90.048	2
91.056	143
112.115	45
117.061	34
118.07	34

NAME: Spermidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.165176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H19N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000486; INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N; KEGG C00315; PUBCHEM CID;
Comment: PrecursorMz=146.165176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=45 eV
Num Peaks: 19
39.025	5
41.041	15
42.036	52
43.045	6
44.052	13
53.042	6
55.057	166
56.052	25
58.068	186
65.041	93
70.068	18
72.082	999
84.084	457
89.042	24
90.048	43
91.057	254
112.116	5
117.061	67
118.07	9

NAME: Spermine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 203.223026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H26N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000487; INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N; KEGG C00750; PUBCHEM CID;
Comment: PrecursorMz=203.223026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
112.113	117
129.138	873
203.223	999

NAME: Spermine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 203.223026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H26N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000488; INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N; KEGG C00750; PUBCHEM CID;
Comment: PrecursorMz=203.223026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 5
58.066	64
72.081	54
84.081	165
112.113	999
129.14	417

NAME: Spermine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 203.223026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H26N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000489; INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N; KEGG C00750; PUBCHEM CID;
Comment: PrecursorMz=203.223026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 6
58.066	173
70.066	33
72.081	93
84.081	999
112.114	996
129.139	33

NAME: Spermine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 203.223026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C(CCNCCCN)CNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H26N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000490; INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N; KEGG C00750; PUBCHEM CID;
Comment: PrecursorMz=203.223026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=45 eV
Num Peaks: 11
41.04	3
42.035	12
55.055	18
56.05	9
58.066	111
67.056	1
70.066	35
72.081	55
84.081	999
98.097	4
112.114	205

NAME: N-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)N1C=CC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=UUCUQJHYUPXDHN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000491; INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
43.019	51
118.067	774
160.076	999

NAME: N-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)N1C=CC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=UUCUQJHYUPXDHN-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000492; INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 5
43.018	218
91.054	45
117.058	7
118.067	999
160.076	40

NAME: N-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)N1C=CC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=UUCUQJHYUPXDHN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000493; INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 5
43.018	561
65.039	10
91.055	795
117.057	106
118.067	999

NAME: N-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)N1C=CC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=UUCUQJHYUPXDHN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000494; INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=45 eV
Num Peaks: 9
43.018	456
63.021	1
65.04	103
89.04	9
90.046	23
91.054	999
92.05	1
117.057	135
118.067	181

NAME: 3-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)C1=CNC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
INCHIKEY: InChIKey=VUIMBZIZZFSQEE-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000495; INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
118.066	8
160.076	999

NAME: 3-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)C1=CNC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
INCHIKEY: InChIKey=VUIMBZIZZFSQEE-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000496; INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
43.019	594
118.067	964
160.078	999

NAME: 3-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)C1=CNC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
INCHIKEY: InChIKey=VUIMBZIZZFSQEE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000497; INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
43.019	999
91.056	79
117.06	20
118.067	501
160.078	18

NAME: 3-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)C1=CNC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
INCHIKEY: InChIKey=VUIMBZIZZFSQEE-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000498; INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
43.019	999
65.041	6
89.039	2
90.048	9
91.056	244
115.057	2
117.06	53
118.067	138

NAME: 3-Acetylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.075686
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=O)C1=CNC2=CC=CC=C21
INCHI: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
INCHIKEY: InChIKey=VUIMBZIZZFSQEE-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000499; INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=160.075686, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 10
43.019	999
63.025	1
65.041	50
77.039	1
89.039	27
90.048	35
91.056	257
115.055	2
117.06	57
118.069	27

NAME: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2C=O
INCHI: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
INCHIKEY: InChIKey=TUWARWGEOHQXCO-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000500; INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
148.075	12
176.07	999

NAME: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2C=O
INCHI: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
INCHIKEY: InChIKey=TUWARWGEOHQXCO-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000501; INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 14
105.058	2
116.05	14
117.058	50
118.065	6
121.064	3
133.051	291
134.058	7
144.044	20
147.067	6
148.075	999
149.077	8
161.048	3
176.07	313
177.077	2

NAME: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2C=O
INCHI: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
INCHIKEY: InChIKey=TUWARWGEOHQXCO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000502; INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 23
77.038	4
78.044	1
79.04	6
89.038	8
91.053	22
93.069	2
104.049	23
105.058	254
106.06	3
116.049	113
117.058	395
118.064	31
120.081	5
121.064	70
132.043	56
133.051	999
134.058	50
144.054	27
147.067	43
148.075	275
149.078	2
161.045	3
176.071	4

NAME: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2C=O
INCHI: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
INCHIKEY: InChIKey=TUWARWGEOHQXCO-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000503; INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 31
52.034	1
62.929	1
63.021	1
64.929	1
65.039	24
76.03	4
77.038	42
78.046	89
79.041	149
80.046	2
89.038	132
90.045	52
91.053	126
93.068	3
95.048	4
103.054	2
104.05	476
105.058	999
106.052	29
116.049	165
117.058	614
118.063	27
120.081	1
121.064	102
132.043	200
133.05	642
134.058	45
144.054	22
147.067	21
148.075	20
160.043	2

NAME: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2C=O
INCHI: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
INCHIKEY: InChIKey=TUWARWGEOHQXCO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000504; INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 28
51.024	11
52.031	18
62.93	1
63.023	26
65.038	61
66.044	1
76.03	10
77.038	111
78.045	274
79.041	281
80.048	5
89.038	217
90.045	162
91.053	97
95.049	13
96.046	4
104.05	999
105.057	493
106.049	20
115.044	2
116.049	47
117.058	273
118.063	9
121.065	23
132.043	83
133.05	95
134.059	7
144.055	3

NAME: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2C=O
INCHI: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
INCHIKEY: InChIKey=TUWARWGEOHQXCO-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000505; INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=60 eV
Num Peaks: 27
39.021	5
50.015	14
51.023	68
52.031	86
53.037	4
63.023	78
64.03	11
65.039	80
75.022	3
76.029	16
77.037	315
78.043	393
79.041	297
80.045	5
89.038	275
90.045	174
91.053	46
95.048	32
96.043	16
102.035	3
104.05	999
105.056	185
106.048	6
116.051	16
117.058	93
132.043	21
133.05	11

NAME: 3-Formylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.060036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
INCHI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIKEY: InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000506; INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N; KEGG C08493; PUBCHEM CID;
Comment: PrecursorMz=146.060036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
118.069	555
146.062	999

NAME: 3-Formylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.060036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
INCHI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIKEY: InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C9H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000507; INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N; KEGG C08493; PUBCHEM CID;
Comment: PrecursorMz=146.060036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 5
91.056	330
117.059	84
118.069	999
145.05	13
146.063	30

NAME: 3-Formylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.060036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
INCHI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIKEY: InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000508; INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N; KEGG C08493; PUBCHEM CID;
Comment: PrecursorMz=146.060036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 8
65.04	52
89.041	4
90.047	29
91.056	999
116.052	2
117.059	266
118.069	260
145.049	2

NAME: 3-Formylindole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.060036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
INCHI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIKEY: InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000509; INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N; KEGG C08493; PUBCHEM CID;
Comment: PrecursorMz=146.060036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=45 eV
Num Peaks: 14
39.024	3
41.039	4
51.024	7
63.023	12
64.031	3
65.04	374
77.038	1
78.036	3
89.041	95
90.048	195
91.056	999
116.052	6
117.06	264
118.069	38

NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000510; INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N; KEGG C00954; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
130.063	81
144.043	5
148.072	10
176.07	999
177.072	8

NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000511; INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N; KEGG C00954; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 16
98.984	4
116.047	2
117.056	3
130.063	218
133.05	22
141.091	2
144.042	185
146.062	7
148.073	304
149.022	23
158.062	8
161.045	5
162.057	2
165.995	1
176.07	999
177.08	12

NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000512; INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N; KEGG C00954; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 17
98.985	22
116.048	2
117.054	5
130.063	290
131.065	1
132.046	3
133.048	16
144.043	201
146.058	7
148.073	223
149.021	15
158.06	9
161.043	5
162.052	1
165.998	8
176.07	999
177.069	6

NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000513; INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N; KEGG C00954; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 50
52.015	1
55.018	2
55.056	7
62.93	15
63.02	14
64.928	11
65.038	83
66.046	12
67.053	4
71.049	2
76.029	100
77.037	198
78.044	62
79.04	91
80.054	1
81.076	1
89.038	471
90.042	82
91.053	102
92.052	6
93.03	8
94.039	2
95.049	28
98.987	5
102.045	13
103.055	504
104.046	530
105.057	654
106.058	15
114.037	1
115.042	38
116.049	358
117.057	441
118.066	18
120.081	3
121.065	62
128.046	34
129.048	2
130.063	999
131.068	17
132.041	115
133.051	483
134.059	28
143.03	6
144.047	26
146.059	8
147.068	12
148.074	10
158.059	1
161.05	5

NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000514; INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N; KEGG C00954; PUBCHEM CID;
Comment: PrecursorMz=176.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 55
39.021	3
43.014	1
50.015	21
51.023	53
52.029	17
53.046	2
55.015	1
55.055	3
57.936	1
62.017	2
62.928	13
63.022	87
64.026	7
64.928	6
65.038	100
66.044	23
67.055	2
75.022	8
76.028	145
77.037	999
78.045	180
79.041	146
80.044	1
80.978	1
88.026	9
89.038	439
90.045	173
91.052	71
92.06	1
93.032	1
94.042	6
95.049	145
96.046	3
98.985	2
101.04	11
102.045	55
103.055	728
104.049	649
105.056	323
106.06	9
114.035	10
115.041	29
116.048	62
117.058	200
118.065	5
119.04	1
121.067	11
128.046	67
129.05	14
130.063	517
131.068	7
132.043	34
133.05	64
134.055	4
146.06	5

NAME: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.065122
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CO
INCHI: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
INCHIKEY: InChIKey=IVYPNXXAYMYVSP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C9H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000515; INCHIKEY IVYPNXXAYMYVSP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=130.065122, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
77.037	2
103.056	25
128.048	4
130.063	999

NAME: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.065122
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CO
INCHI: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
INCHIKEY: InChIKey=IVYPNXXAYMYVSP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000516; INCHIKEY IVYPNXXAYMYVSP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=130.065122, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 11
51.027	8
77.038	580
95.05	91
101.04	3
102.045	29
103.056	664
104.046	4
105.047	28
128.048	96
129.047	6
130.063	999

NAME: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.065122
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CO
INCHI: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
INCHIKEY: InChIKey=IVYPNXXAYMYVSP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C9H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000517; INCHIKEY IVYPNXXAYMYVSP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=130.065122, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
50.017	3
51.024	138
53.04	4
63.023	1
75.023	8
77.038	999
78.036	3
91.05	1
95.05	128
101.041	6
102.048	44
103.056	193
104.05	2
105.045	42
119.049	1
128.05	24
129.047	5
130.063	83

NAME: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 206.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
INCHI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
INCHIKEY: InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C11H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000518; INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=206.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
160.075	133
206.079	999
207.084	18

NAME: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 206.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
INCHI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
INCHIKEY: InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C11H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000519; INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=206.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
160.075	999
161.078	22
206.079	74

NAME: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 206.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
INCHI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
INCHIKEY: InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000520; INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=206.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
103.054	10
117.057	34
130.063	21
132.077	7
133.062	68
145.049	132
146.055	4
147.065	4
160.075	999
161.079	29

NAME: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 206.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
INCHI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
INCHIKEY: InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000521; INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=206.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 29
45.033	7
77.035	35
79.053	22
89.037	6
90.045	47
91.053	15
95.047	4
101.039	5
103.055	195
104.05	39
105.069	26
115.053	8
116.048	8
117.057	900
118.05	103
119.044	3
128.047	32
129.049	8
130.062	116
131.063	11
132.043	60
133.061	395
134.063	15
144.043	4
145.049	999
146.055	61
147.065	10
160.075	869
161.078	30

NAME: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 206.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
INCHI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
INCHIKEY: InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000522; INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=206.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 30
45.032	4
65.038	2
75.022	4
77.037	103
78.037	4
79.052	23
89.035	45
90.044	198
91.051	27
95.048	12
101.038	10
102.046	9
103.054	149
104.05	74
105.063	18
115.052	4
116.048	36
117.057	999
118.05	137
119.043	9
128.047	17
129.045	11
130.062	33
132.041	29
133.061	100
134.061	5
144.039	4
145.049	273
146.058	34
160.075	68

NAME: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 206.081166
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
INCHI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
INCHIKEY: InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C11H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000523; INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=206.081166, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=60 eV
Num Peaks: 40
45.032	5
51.022	8
63.021	7
64.029	8
65.038	13
66.045	3
75.02	21
76.028	3
77.037	253
78.035	29
79.052	21
89.037	351
90.044	588
91.05	74
92.024	11
93.053	1
94.039	2
95.048	29
96.046	3
101.038	16
102.043	21
103.052	92
104.049	137
105.048	17
115.049	4
116.048	135
117.057	999
118.053	140
119.044	13
120.047	1
128.049	10
129.043	11
130.062	20
132.043	17
133.063	28
134.058	2
144.041	4
145.049	76
146.056	16
160.075	11

NAME: Camalexin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 201.048096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3
INCHI: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
INCHIKEY: InChIKey=IYODIJVWGPRBGQ-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C11H8N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000524; INCHIKEY IYODIJVWGPRBGQ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=201.048096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 7
58.995	29
142.053	20
160.026	9
168.07	11
174.038	10
201.047	999
202.052	36

NAME: Camalexin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 201.048096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3
INCHI: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
INCHIKEY: InChIKey=IYODIJVWGPRBGQ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H8N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000525; INCHIKEY IYODIJVWGPRBGQ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=201.048096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
57.988	81
58.995	999
89.038	35
91.053	18
98.006	31
116.05	231
117.056	137
130.063	109
142.053	472
143.06	248
148.019	36
160.024	242
167.061	15
168.069	150
169.076	29
173.03	91
174.037	119
200.037	73
201.047	408

NAME: Camalexin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 201.048096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3
INCHI: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
INCHIKEY: InChIKey=IYODIJVWGPRBGQ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H8N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000526; INCHIKEY IYODIJVWGPRBGQ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=201.048096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 34
57.987	316
58.995	999
59.999	6
63.025	16
65.041	12
77.038	63
88.029	19
89.038	425
90.045	187
91.054	31
98.009	16
102.044	32
103.055	88
114.039	44
115.041	182
116.049	466
117.056	277
128.046	26
129.055	65
130.063	128
133.009	30
140.053	35
141.058	25
142.053	292
143.059	116
148.018	8
155.053	6
156.073	5
160.023	66
168.065	10
172.021	8
173.029	95
200.048	15
201.038	7

NAME: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC2=C1C(=CN2)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
INCHIKEY: InChIKey=GDVCEQRAPMIJBG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000527; INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
148.075	68
161.047	56
176.07	999

NAME: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC2=C1C(=CN2)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
INCHIKEY: InChIKey=GDVCEQRAPMIJBG-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000528; INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 10
117.058	43
120.082	55
130.064	31
133.051	266
146.06	109
148.075	307
160.039	154
161.047	999
174.054	48
176.07	225

NAME: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC2=C1C(=CN2)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
INCHIKEY: InChIKey=GDVCEQRAPMIJBG-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000529; INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 16
89.038	44
91.054	36
103.049	24
104.05	338
105.057	134
116.049	42
117.057	101
118.065	51
131.035	84
132.043	111
133.051	148
143.04	19
146.06	40
159.031	62
160.039	999
161.047	160

NAME: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC2=C1C(=CN2)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
INCHIKEY: InChIKey=GDVCEQRAPMIJBG-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000530; INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 12
77.038	72
78.037	71
89.038	114
91.054	30
103.043	50
104.05	999
105.057	65
114.034	26
117.057	57
131.035	62
132.043	103
160.039	230

NAME: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CON1C=C(C2=CC=CC=C21)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=NFGIENSPALNOON-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000531; INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 7
116.05	101
117.057	45
133.051	347
145.053	31
148.075	208
161.047	355
176.067	999

NAME: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CON1C=C(C2=CC=CC=C21)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=NFGIENSPALNOON-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000532; INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 17
89.038	73
90.046	40
91.053	32
104.05	340
105.057	545
116.05	537
117.057	571
118.065	17
132.044	102
133.051	999
144.044	221
145.052	282
148.074	72
159.031	25
160.041	32
161.048	309
176.07	43

NAME: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CON1C=C(C2=CC=CC=C21)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=NFGIENSPALNOON-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000533; INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
89.038	555
90.046	459
104.049	999
105.057	149
116.05	282
117.057	460
132.043	101
144.045	163

NAME: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CON1C=C(C2=CC=CC=C21)C=O
INCHI: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=NFGIENSPALNOON-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000534; INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 5
77.039	107
89.038	999
90.046	276
104.05	481
116.05	153

NAME: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.139016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 15
FORMULA: C15H18N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000551; INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N; PUBCHEM CID;
Comment: PrecursorMz=275.139016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 6
72.079	32
118.087	141
130.065	119
229.133	999
257.12	100
275.138	933

NAME: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.139016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 25
FORMULA: C15H18N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000552; INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N; PUBCHEM CID;
Comment: PrecursorMz=275.139016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 4
72.081	368
118.088	210
130.066	999
229.133	174

NAME: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.139016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 40
FORMULA: C15H18N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000553; INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N; PUBCHEM CID;
Comment: PrecursorMz=275.139016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 6
55.055	13
72.081	382
118.087	4
130.064	999
130.129	5
131.067	10

NAME: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.139016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 55
FORMULA: C15H18N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000554; INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N; PUBCHEM CID;
Comment: PrecursorMz=275.139016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 6
55.057	106
72.079	202
77.042	28
103.058	69
128.047	9
130.065	999

NAME: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000615; INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=162.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 4
116.053	25
118.068	999
144.045	457
162.06	945

NAME: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000616; INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=162.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 7
89.043	48
91.058	400
116.051	710
117.06	98
118.068	999
144.046	592
162.06	86

NAME: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000617; INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=162.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 8
65.039	64
89.042	461
90.045	32
91.058	999
116.051	743
117.06	277
118.067	255
144.047	116

NAME: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000618; INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=162.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=45 eV
Num Peaks: 8
63.023	99
65.041	400
89.042	999
90.046	186
91.058	938
116.051	259
117.058	240
118.067	41

NAME: Syringaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC(=CC(=C1O)OC)C=O
INCHI: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIKEY: InChIKey=KCDXJAYRVLXPFO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000619; INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 7
77.042	25
95.053	139
123.047	999
140.05	159
155.073	950
182.061	12
183.072	779

NAME: Syringaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC(=CC(=C1O)OC)C=O
INCHI: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIKEY: InChIKey=KCDXJAYRVLXPFO-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C9H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000620; INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 12
55.021	29
65.04	42
67.056	109
77.041	565
93.037	16
95.054	999
105.05	33
123.047	442
125.026	51
140.052	406
155.075	29
182.06	29

NAME: Syringaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC(=CC(=C1O)OC)C=O
INCHI: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIKEY: InChIKey=KCDXJAYRVLXPFO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000621; INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 13
41.04	14
55.021	62
65.04	331
67.055	177
77.041	999
80.028	41
93.037	41
95.054	550
97.034	86
105.048	48
123.044	21
125.026	211
140.052	139

NAME: Syringaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC(=CC(=C1O)OC)C=O
INCHI: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIKEY: InChIKey=KCDXJAYRVLXPFO-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000622; INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=45 eV
Num Peaks: 17
39.024	46
41.04	85
51.026	113
52.034	130
55.02	96
65.04	676
66.045	29
67.056	155
69.036	23
77.042	999
79.02	30
80.029	113
95.054	278
97.034	293
105.048	35
107.016	47
125.026	156

NAME: o-Anisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000623; INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
135.045	999
153.058	44

NAME: o-Anisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000624; INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 8
77.039	263
79.055	62
92.026	42
95.051	54
105.04	32
107.049	12
120.024	17
135.045	999

NAME: o-Anisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000625; INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 9
51.024	161
63.024	23
64.032	80
77.039	999
79.058	29
92.027	704
95.053	138
105.044	66
135.045	52

NAME: o-Anisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000626; INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 11
50.016	53
51.024	999
54.047	26
63.024	763
64.032	647
65.036	8
77.039	603
81.04	17
92.028	727
95.052	51
105.043	17

NAME: Kinetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.087986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000627; INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N; KEGG C08272; PUBCHEM CID;
Comment: PrecursorMz=216.087986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 4
81.034	113
148.061	93
188.095	7
216.089	999

NAME: Kinetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.087986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H9N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000628; INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N; KEGG C08272; PUBCHEM CID;
Comment: PrecursorMz=216.087986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 6
81.034	999
136.062	17
148.062	113
173.071	21
188.096	55
216.089	113

NAME: Kinetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.087986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000629; INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N; KEGG C08272; PUBCHEM CID;
Comment: PrecursorMz=216.087986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 5
53.039	97
81.034	999
119.037	19
136.062	13
148.062	26

NAME: Kinetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.087986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H9N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000630; INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N; KEGG C08272; PUBCHEM CID;
Comment: PrecursorMz=216.087986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 8
51.027	10
53.039	579
67.028	8
81.034	999
92.028	14
93.032	3
94.043	10
119.035	58

NAME: Resveratrol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 229.085916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 15
FORMULA: C14H12O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000641; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID;
Comment: PrecursorMz=229.085916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 8
107.05	19
111.045	11
119.05	51
135.044	259
183.082	18
211.081	30
229.087	999
230.094	49

NAME: Resveratrol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 229.085916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 25
FORMULA: C14H12O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000642; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID;
Comment: PrecursorMz=229.085916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 39
55.02	12
68.998	22
71.013	8
79.054	13
85.029	7
91.055	319
95.051	29
107.05	817
108.053	20
109.029	26
111.045	61
119.05	368
120.058	100
121.029	57
123.044	43
131.063	21
135.044	999
136.05	127
141.066	46
145.06	83
147.04	11
151.035	13
153.066	32
155.082	53
157.063	16
159.078	29
161.089	12
165.068	180
169.064	13
171.044	12
173.073	26
183.079	173
187.074	24
193.066	70
201.09	22
211.078	86
212.084	8
229.087	185
230.091	9

NAME: Resveratrol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 229.085916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 40
FORMULA: C14H12O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000643; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID;
Comment: PrecursorMz=229.085916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 52
43.017	16
55.018	54
65.037	86
67.053	20
68.996	113
71.011	11
77.037	218
79.052	141
81.032	47
91.053	576
92.059	24
93.033	12
95.049	67
105.049	33
107.049	999
108.053	32
109.028	28
110.036	10
111.044	12
115.054	76
117.069	12
119.05	74
120.058	153
121.029	75
123.043	34
127.052	20
128.06	40
129.069	45
131.05	30
135.044	61
136.052	48
139.051	19
141.066	76
144.052	35
145.06	53
152.058	56
153.066	152
154.074	51
155.08	87
157.063	21
164.061	52
165.069	532
166.074	42
168.056	47
169.065	12
181.066	98
182.074	44
183.081	30
193.071	15
194.074	13
210.072	19
211.081	11

NAME: Resveratrol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 229.085916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 55
FORMULA: C14H12O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000661; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; KEGG C03582; PUBCHEM CID;
Comment: PrecursorMz=229.085916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 60
39.021	17
41.037	19
43.017	37
51.023	50
53.039	60
55.018	126
63.021	32
65.037	606
66.042	21
67.053	54
68.996	252
71.012	9
77.036	999
78.042	39
79.052	219
80.057	9
81.032	106
89.037	53
90.045	12
91.053	729
92.058	32
93.033	16
94.042	38
95.049	197
103.056	33
105.045	76
107.049	512
108.052	17
115.053	302
116.061	37
117.069	8
118.041	19
119.049	95
120.057	66
121.03	42
123.043	10
126.044	15
127.053	71
128.06	178
129.068	56
131.049	63
139.051	220
140.058	47
141.067	51
144.053	40
145.06	53
151.049	34
152.058	316
153.065	237
154.072	39
155.059	59
157.062	27
163.053	117
164.061	250
165.069	493
166.072	34
168.057	43
169.062	18
181.065	200
182.071	23

NAME: Phloretin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
INCHIKEY: InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000681; INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N; KEGG C00774; PUBCHEM CID;
Comment: PrecursorMz=275.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 8
107.049	999
108.053	15
127.038	36
149.059	211
169.052	436
275.092	843
275.25	45
276.095	33

NAME: Phloretin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
INCHIKEY: InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000682; INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N; KEGG C00774; PUBCHEM CID;
Comment: PrecursorMz=275.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 4
107.049	999
108.052	22
151.037	12
169.051	180

NAME: Phloretin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
INCHIKEY: InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000701; INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N; KEGG C00774; PUBCHEM CID;
Comment: PrecursorMz=275.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 7
77.038	10
79.055	7
107.049	999
108.052	25
123.043	14
151.037	23
169.051	15

NAME: Phloretin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
INCHI: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
INCHIKEY: InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000702; INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N; KEGG C00774; PUBCHEM CID;
Comment: PrecursorMz=275.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 8
55.02	13
67.018	9
77.039	154
79.055	66
95.051	25
107.049	999
108.052	27
123.043	13

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000741; INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N; KEGG C01514; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
287.056	999
288.062	32

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000742; INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N; KEGG C01514; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 3
153.02	9
287.056	999
288.062	45

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000743; INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N; KEGG C01514; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 25
67.018	24
68.996	18
89.038	15
107.048	11
111.007	22
117.032	55
125.02	9
135.043	239
137.023	72
139.054	11
153.018	772
154.022	16
157.065	13
161.026	89
171.042	21
179.039	34
185.065	20
203.04	14
213.059	31
231.067	10
241.054	112
245.049	15
269.048	47
287.055	999
288.06	50

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000744; INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N; KEGG C01514; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 52
55.019	15
63.023	8
67.018	201
68.997	298
77.039	38
79.055	41
81.035	27
83.014	14
87.022	8
89.039	309
91.054	8
97.03	36
103.054	8
105.035	18
107.049	34
109.027	24
111.008	34
115.053	113
117.033	243
121.029	9
125.024	35
127.049	45
128.06	125
129.066	50
131.048	15
133.027	18
135.043	250
137.025	177
139.054	196
143.045	25
145.062	25
147.042	24
153.018	999
154.023	27
155.056	35
157.065	58
161.026	263
167.053	27
168.06	10
171.047	66
179.04	12
184.058	20
185.064	46
187.044	10
195.048	24
203.038	9
212.05	33
213.059	47
229.052	14
240.044	15
241.054	73
287.055	45

NAME: Ononin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 431.133656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
INCHI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
INCHIKEY: InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N
COLLISIONENERGY: 15
FORMULA: C22H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000745; INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N; KEGG C10509; PUBCHEM CID;
Comment: PrecursorMz=431.133656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
269.081	999
431.134	690

NAME: Ononin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 431.133656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
INCHI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
INCHIKEY: InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N
COLLISIONENERGY: 25
FORMULA: C22H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000746; INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N; KEGG C10509; PUBCHEM CID;
Comment: PrecursorMz=431.133656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 1
269.081	999

NAME: Ononin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 431.133656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
INCHI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
INCHIKEY: InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N
COLLISIONENERGY: 40
FORMULA: C22H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000781; INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N; KEGG C10509; PUBCHEM CID;
Comment: PrecursorMz=431.133656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 6
213.094	25
226.062	10
237.055	27
253.052	18
254.059	40
269.081	999

NAME: Ononin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 431.133656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
INCHI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
INCHIKEY: InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N
COLLISIONENERGY: 55
FORMULA: C22H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000782; INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N; KEGG C10509; PUBCHEM CID;
Comment: PrecursorMz=431.133656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 31
98.983	11
107.047	51
108.018	6
118.038	142
133.06	21
136.013	68
137.021	50
152.059	7
153.068	7
154.024	12
156.056	15
158.073	5
163.04	22
169.065	11
170.074	21
181.068	40
182.076	22
185.101	6
195.083	12
197.061	102
198.07	48
209.064	8
213.093	294
225.053	68
226.061	235
237.055	357
241.087	13
253.05	284
254.059	340
269.081	999
270.086	7

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 10
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000783; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; KEGG C09789; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 11
129.052	11
147.064	17
273.076	999
309.117	26
315.087	23
401.135	13
417.121	24
419.139	138
435.133	101
563.182	10
581.187	336

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 15
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000784; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; KEGG C09789; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 13
129.051	32
147.062	60
255.089	5
273.076	999
309.121	12
315.089	30
339.09	6
383.125	10
401.137	25
417.126	32
419.14	90
435.136	97
581.191	34

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 25
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000785; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; KEGG C09789; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 14
71.047	8
85.028	32
129.052	75
147.063	76
153.016	31
273.076	999
297.07	5
315.089	28
339.093	15
383.123	17
401.133	10
417.123	15
419.139	10
435.135	23

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 40
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000801; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; KEGG C09789; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 22
69.034	4
71.05	131
75.044	10
85.031	196
111.046	8
121.064	26
127.035	5
129.054	70
147.048	73
153.018	844
171.033	40
179.039	34
195.034	49
219.03	18
231.067	8
245.056	5
263.056	14
273.076	999
285.071	15
297.073	8
315.089	5
339.089	11

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 55
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000802; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; KEGG C09789; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 14
57.035	13
71.05	97
85.031	116
119.049	14
121.064	19
123.044	9
147.044	193
153.019	999
165.023	9
171.033	35
179.038	14
195.033	27
219.03	14
273.076	239

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: [M+H-(C12H20O9)]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 25
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000803; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; KEGG C09789; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=[M+H-(C12H20O9)]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 10
107.051	7
119.05	14
121.065	17
123.044	10
147.044	223
153.018	999
154.022	11
171.034	36
179.039	14
273.076	226

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: [M+H-(C12H20O9)]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 40
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000804; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; KEGG C09789; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=[M+H-(C12H20O9)]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 17
67.017	101
68.996	39
69.032	9
81.034	7
91.054	38
95.049	11
97.029	20
107.048	17
111.007	19
119.048	194
121.06	9
123.042	22
125.022	27
147.044	136
153.018	999
154.022	16
171.034	18

NAME: Daidzein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000821; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
254.856	11
255.065	999
256.079	82

NAME: Daidzein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000841; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 11
137.011	73
145.017	15
153.06	7
157.057	10
171.076	7
181.063	23
199.075	143
227.072	98
237.06	38
255.065	999
256.077	80

NAME: Daidzein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000842; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 65
55.02	60
65.04	39
68.999	33
81.036	37
89.04	14
91.056	394
93.036	12
105.035	45
106.042	26
109.029	28
115.054	53
118.041	27
119.05	215
121.028	119
127.052	29
128.061	283
129.069	194
131.049	105
133.028	77
134.036	67
137.023	999
138.027	27
141.071	56
143.086	117
144.061	15
145.029	157
147.044	22
149.024	98
151.054	40
152.062	393
153.07	598
154.075	36
155.062	53
156.059	12
157.066	206
158.071	9
165.074	38
167.04	9
168.06	13
169.069	71
170.076	25
171.084	235
175.043	22
179.065	10
181.069	984
182.076	112
184.057	130
185.064	30
197.064	124
198.071	88
199.078	984
200.082	48
209.067	133
210.072	43
211.079	29
212.052	28
213.059	11
225.055	22
226.063	45
227.07	456
228.074	21
237.056	308
238.06	16
255.068	471
256.072	25

NAME: Daidzein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000861; INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N; KEGG C10208; PUBCHEM CID;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 58
53.039	28
55.018	75
65.038	378
68.997	54
77.038	36
78.046	30
81.034	183
89.039	34
91.055	693
92.058	19
93.034	12
103.055	25
105.035	74
106.042	59
107.049	14
109.028	34
115.054	130
116.06	15
118.042	38
119.05	78
121.029	57
127.053	90
128.06	444
129.067	80
131.048	102
134.036	31
137.024	337
139.055	14
141.071	95
142.077	13
143.086	19
144.057	25
145.064	54
147.044	35
150.047	14
151.055	114
152.062	999
153.07	333
154.076	24
155.059	96
156.06	19
157.067	45
163.059	21
165.075	24
168.062	21
169.07	110
170.077	30
171.084	30
179.067	27
180.064	11
181.072	384
182.078	47
184.059	66
197.066	128
198.073	40
199.082	40
209.07	12
237.061	13

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000881; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; KEGG C06563; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
271.06	999
272.075	24

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000882; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; KEGG C06563; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 10
145.033	20
149.028	39
153.023	101
159.051	14
197.07	10
215.081	110
243.077	114
253.062	40
271.06	999
272.074	36

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000884; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; KEGG C06563; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 64
65.038	12
67.018	26
68.997	46
89.038	10
91.054	293
95.013	11
103.054	12
105.034	14
107.048	46
109.026	20
111.006	35
115.052	57
117.067	35
119.047	198
121.026	127
127.05	11
128.059	22
129.067	26
131.048	92
133.03	16
135.042	39
137.022	39
141.068	204
144.054	25
145.027	170
147.043	56
149.021	292
150.028	27
151.051	10
152.06	21
153.015	999
154.02	12
155.05	43
157.064	17
159.046	158
163.041	12
165.02	109
168.059	14
169.066	282
173.061	54
175.077	35
178.028	9
181.068	14
183.044	52
185.062	22
187.074	101
191.037	20
197.061	276
198.067	13
200.048	50
201.055	42
211.041	16
213.056	38
215.07	542
216.069	16
225.053	67
226.06	16
227.068	15
228.039	21
229.049	16
242.057	30
243.065	354
253.049	215
271.057	370

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000885; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; KEGG C06563; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 72
53.04	10
55.018	36
63.023	10
65.038	327
67.017	116
68.996	225
77.038	29
79.055	13
81.035	31
83.014	12
89.039	45
91.055	999
92.059	15
93.034	12
95.014	23
97.03	32
103.056	61
105.037	27
106.042	9
107.049	134
108.022	15
109.029	16
111.009	22
115.054	541
116.06	45
117.069	53
118.041	25
119.05	154
121.028	191
125.024	10
127.053	68
128.061	79
129.068	36
131.049	119
135.044	50
137.024	22
139.055	38
140.063	17
141.071	381
142.075	12
144.057	71
145.062	83
147.044	41
149.024	61
150.036	43
151.055	42
152.062	69
153.019	623
154.025	10
155.054	127
157.067	23
159.052	41
163.045	33
165.023	14
168.062	90
169.07	181
170.075	10
171.05	23
172.057	14
173.065	16
179.06	26
181.072	10
183.051	20
185.068	16
187.067	25
191.042	9
197.066	131
200.053	39
201.06	8
213.062	36
215.077	30
253.058	14

NAME: Harman; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000886; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; KEGG C06538; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
183.092	999
183.201	17
184.105	11

NAME: Harman; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000901; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; KEGG C06538; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 9
115.059	90
142.071	61
156.088	9
167.072	12
168.077	55
182.095	38
183.092	999
183.198	10
184.103	22

NAME: Formononetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 269.080836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
INCHI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIKEY: InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB000902; INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N; KEGG C00858; PUBCHEM CID;
Comment: PrecursorMz=269.080836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 2
269.081	999
270.096	13

NAME: Catechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N
COLLISIONENERGY: 15
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001329; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 15
123.043	518
139.039	853
140.043	9
147.044	40
151.039	56
153.056	7
163.043	9
165.058	372
169.054	35
181.055	9
207.07	17
249.08	28
273.078	56
291.086	999
292.092	25

NAME: Catechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N
COLLISIONENERGY: 25
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001330; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 18
95.05	11
119.049	26
123.043	569
127.038	11
139.038	999
140.042	17
147.044	229
151.04	31
153.055	8
161.063	58
163.043	30
165.058	177
169.053	24
179.075	44
181.055	16
189.061	18
207.07	182
249.08	16

NAME: Catechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N
COLLISIONENERGY: 40
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001331; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 39
55.019	39
65.039	7
67.055	21
68.997	24
77.038	6
83.051	15
91.055	26
93.035	25
95.051	33
97.03	9
105.035	16
107.049	10
111.044	80
115.054	48
119.049	182
121.027	16
123.042	999
124.046	18
127.038	15
131.047	14
133.064	33
135.044	11
137.026	36
139.039	943
140.043	18
143.049	85
147.044	328
148.047	8
149.06	8
151.057	33
153.056	10
159.047	11
161.063	189
163.043	22
165.059	37
177.059	22
179.074	29
189.061	34
207.071	15

NAME: Catechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N
COLLISIONENERGY: 55
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001332; INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N; KEGG C06562; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 32
53.04	21
55.019	121
65.039	80
67.055	45
68.997	94
71.013	11
77.039	87
79.055	8
81.034	6
83.051	33
91.055	145
93.035	56
95.051	43
97.032	13
103.055	16
105.036	80
107.049	13
111.045	135
115.054	181
119.049	217
121.031	20
123.043	999
124.046	20
127.038	9
131.049	24
133.063	25
137.026	33
139.04	309
143.049	52
147.044	140
161.063	35
163.042	14

NAME: Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 15
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001337; INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N; KEGG C09727; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 15
123.043	469
139.039	752
140.042	8
147.044	32
151.039	46
163.042	7
165.058	326
169.052	31
181.054	8
207.069	13
249.08	21
273.077	49
291.086	999
291.231	52
292.09	24

NAME: Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 25
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001338; INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N; KEGG C09727; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 16
95.052	11
119.049	24
123.043	571
139.039	999
140.042	16
147.043	219
151.039	30
161.062	51
163.042	27
165.057	170
169.052	23
179.073	41
181.055	15
189.058	16
207.068	165
249.079	16

NAME: Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 40
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001339; INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N; KEGG C09727; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 38
55.019	36
65.039	6
67.055	21
68.997	20
77.038	5
83.051	13
91.055	27
93.034	21
95.051	32
97.028	7
105.035	15
107.051	8
111.043	68
115.054	43
119.049	161
121.029	14
123.043	999
124.046	18
127.038	15
131.048	11
133.064	32
135.044	9
137.029	39
139.039	834
140.042	14
143.049	75
147.043	307
148.047	8
151.056	32
153.055	9
159.045	10
161.061	168
163.043	21
165.057	32
177.057	18
179.073	29
189.059	33
207.069	14

NAME: Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 55
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001340; INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N; KEGG C09727; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 34
53.042	14
55.019	131
65.039	71
67.018	29
67.055	49
68.998	96
69.033	18
71.014	8
77.039	78
79.055	11
81.07	7
83.051	30
91.055	140
93.035	50
95.051	40
97.03	15
103.056	14
105.036	70
107.05	12
111.044	121
115.054	173
119.049	204
121.032	18
123.043	999
124.047	22
127.039	7
131.048	26
133.062	23
137.026	31
139.039	276
143.048	48
147.043	136
161.062	36
163.042	12

NAME: Rutin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 10
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001341; INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N; KEGG C05625; PUBCHEM CID;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
147.063	11
303.05	999
449.108	64
465.102	587
611.161	669

NAME: Rutin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 25
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001342; INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N; KEGG C05625; PUBCHEM CID;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 6
147.064	13
303.05	999
449.11	57
465.102	578
611.159	647
611.364	25

NAME: Rutin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 40
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001343; INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N; KEGG C05625; PUBCHEM CID;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 2
129.052	12
303.049	999

NAME: Rutin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 70
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001344; INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N; KEGG C05625; PUBCHEM CID;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=70 eV
Num Peaks: 12
111.006	5
121.028	6
137.023	21
153.017	29
165.018	27
201.054	11
229.048	60
247.06	18
257.042	68
274.047	18
285.037	38
303.05	999

NAME: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 192.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIKEY: InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001381; INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=192.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 8
59.057	13
60.06	7
145.94	5
146.06	999
147.064	14
192.065	482
192.174	26
193.069	7

NAME: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 192.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIKEY: InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001382; INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=192.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 5
118.07	19
119.052	19
146.06	999
147.062	28
192.074	3

NAME: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 192.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIKEY: InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001383; INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=192.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 41
39.022	3
41.033	3
53.031	2
58.074	2
65.034	36
67.057	3
75.022	4
77.041	12
78.045	7
79.046	2
80.013	2
81.072	3
82.08	1
89.04	2
91.054	455
92.068	8
95.045	2
101.042	10
102.03	2
103.052	16
104.047	5
105.055	5
106.063	1
116.053	31
117.059	201
118.067	357
119.052	253
120.05	17
128.05	93
129.054	15
130.048	7
133.051	21
134.072	3
144.022	4
144.045	9
145.045	5
145.941	3
146.06	999
147.064	22
148.032	4
168.933	1

NAME: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 192.065516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
INCHI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIKEY: InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001384; INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=192.065516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 46
39.027	5
41.037	17
43.054	3
51.024	22
52.022	4
53.011	4
55.021	8
56.068	1
59.049	1
63.027	12
65.038	701
66.038	16
67.044	4
70.968	4
72.927	7
75.022	77
77.038	104
78.044	52
79.042	11
89.039	54
90.045	64
91.056	999
92.057	35
92.081	5
93.05	6
95.056	19
96.054	9
101.043	36
102.046	29
103.047	5
104.054	47
105.049	28
106.042	7
116.05	54
117.059	407
118.066	189
119.026	3
119.052	73
120.049	11
128.052	64
129.049	27
130.042	10
133.056	10
144.054	4
145.052	9
146.06	180

NAME: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 221.092066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
INCHIKEY: InChIKey=LDCYZAJDBXYCGN-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C11H12N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001401; INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N; KEGG C00643; PUBCHEM CID;
Comment: PrecursorMz=221.092066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 11
71.082	4
85.094	2
111.082	2
139.064	5
161.107	3
162.053	68
165.111	3
175.082	19
204.065	999
205.072	30
221.095	80

NAME: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 221.092066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
INCHIKEY: InChIKey=LDCYZAJDBXYCGN-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C11H12N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001402; INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N; KEGG C00643; PUBCHEM CID;
Comment: PrecursorMz=221.092066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 46
41.038	2
43.018	2
55.062	1
57.062	13
59.044	2
69.062	4
71.092	4
73.035	3
74.023	8
81.067	2
91.056	7
95.094	4
105.081	3
106.066	7
109.109	4
115.048	5
116.05	2
117.062	7
119.103	1
121.022	6
121.054	3
131.053	12
132.082	41
133.092	13
134.06	237
135.072	7
137.058	4
139.053	2
142.075	8
143.079	4
146.056	31
147.06	5
148.072	49
158.059	84
159.065	38
160.073	229
161.083	5
162.053	999
163.053	22
175.085	62
175.135	5
176.074	8
186.055	100
203.174	2
204.066	339
205.075	14

NAME: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 221.092066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
INCHIKEY: InChIKey=LDCYZAJDBXYCGN-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C11H12N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001403; INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N; KEGG C00643; PUBCHEM CID;
Comment: PrecursorMz=221.092066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 66
41.038	17
43.02	14
43.049	6
55.052	12
57.072	10
59.042	3
65.031	3
67.045	11
69.068	10
71.055	2
73.037	7
74.022	24
77.038	7
79.054	25
81.091	3
83.091	1
89.039	6
91.047	12
92.058	4
93.056	4
95.095	2
103.054	83
104.052	10
105.049	5
105.067	35
106.064	207
107.048	109
108.046	6
109.114	1
114.044	2
115.053	114
116.049	77
117.055	83
118.066	16
119.088	4
120.077	16
121.005	3
121.021	9
121.063	8
123.071	4
128.063	5
129.063	2
130.066	127
131.054	245
132.078	56
133.054	144
133.944	5
134.062	999
135.065	26
140.044	13
141.057	8
142.06	21
143.066	21
144.052	32
145.06	9
146.055	159
147.06	11
148.07	72
157.038	3
158.057	178
159.066	320
160.076	82
161.083	7
162.055	124
175.081	8
186.053	20

NAME: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 221.092066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
INCHIKEY: InChIKey=LDCYZAJDBXYCGN-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C11H12N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001404; INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N; KEGG C00643; PUBCHEM CID;
Comment: PrecursorMz=221.092066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 115
38.013	1
39.023	36
41.042	37
42.028	11
43.018	77
43.054	29
44.042	3
45.033	48
51.019	25
52.019	1
53.043	18
54.04	1
55.017	50
55.047	32
55.063	22
55.934	25
56.043	3
57.028	12
57.067	15
58.06	1
59.036	3
60.048	1
61.022	3
63.016	8
64.014	1
65.031	160
66.047	19
67.05	87
68.014	6
69.069	14
71.062	3
71.944	9
72.939	34
74.02	18
76.923	1
77.038	961
78.041	158
79.051	570
80.051	72
81.032	15
82.055	5
83.08	12
87.041	7
88.027	3
89.038	281
90.047	85
91.055	366
92.052	44
93.073	47
94.039	17
95.054	172
96.046	6
102.046	53
103.056	845
104.055	187
105.051	353
106.066	492
107.049	822
108.052	22
109.084	13
110.059	6
111.079	3
113.035	37
114.046	40
114.944	3
115.051	425
116.05	445
117.056	531
118.065	191
119.045	20
119.073	21
120.079	25
121.04	15
121.076	9
127.049	19
128.049	71
129.063	47
129.958	3
130.064	897
130.806	11
131.055	999
132.054	172
133.054	721
133.784	3
134.062	628
134.167	8
135.069	13
140.053	112
141.049	73
142.057	68
143.066	38
144.049	155
144.163	3
145.05	61
145.928	5
146.057	711
147.053	26
148.089	15
150.088	3
151.062	3
152.06	8
153.07	3
155.062	18
156.03	13
157.045	37
158.056	353
159.066	353
160.063	14
161.058	3
162.073	12
175.041	1
176.111	1
178.09	8
190.069	6
191.073	1

NAME: Serotonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIKEY: InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001417; INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N; KEGG C00780; PUBCHEM CID;
Comment: PrecursorMz=177.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 4
115.979	13
132.083	26
159.951	18
160.073	999

NAME: Serotonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIKEY: InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001418; INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N; KEGG C00780; PUBCHEM CID;
Comment: PrecursorMz=177.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 31
56.942	13
67.04	63
72.937	10
74.951	10
77.034	5
79.052	13
85.945	8
91.053	17
94.04	11
96.939	26
103.053	10
105.07	130
107.049	10
114.946	10
115.054	447
115.98	6
116.05	17
117.058	259
130.067	42
131.066	78
131.973	16
132.083	447
133.065	165
140.051	10
141.057	8
142.065	183
143.072	117
144.048	20
145.052	14
159.069	147
160.076	999

NAME: Serotonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIKEY: InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001419; INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N; KEGG C00780; PUBCHEM CID;
Comment: PrecursorMz=177.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 55
39.02	8
43.015	10
51.941	13
53.041	7
54.034	13
55.018	34
55.935	11
56.942	67
63.021	14
65.037	204
66.043	20
67.04	134
67.934	66
68.94	12
70.956	8
72.935	55
77.037	335
78.044	63
79.052	260
80.047	28
89.038	176
90.045	106
91.055	110
92.053	10
93.056	13
94.042	64
95.05	88
96.939	26
102.046	11
103.055	175
104.051	125
105.067	317
106.053	40
107.049	47
113.037	5
114.046	22
115.054	999
116.052	136
117.058	560
118.054	16
128.051	20
130.066	359
131.066	271
132.076	113
133.055	288
134.065	13
140.051	58
141.057	90
142.066	98
143.071	156
144.052	37
145.052	30
158.062	75
159.069	228
160.077	27

NAME: Serotonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.102236
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: API QSTAR Pulsar i
Authors: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIKEY: InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001420; INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N; KEGG C00780; PUBCHEM CID;
Comment: PrecursorMz=177.102236, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=55 eV
Num Peaks: 69
39.021	48
41.031	21
42.034	7
43.016	16
50.015	12
51.023	223
51.938	25
52.029	45
52.951	7
53.038	45
54.034	16
55.017	47
55.934	52
56.941	78
59.929	11
62.014	19
63.022	273
64.026	39
65.038	525
66.045	78
67.042	91
67.934	101
68.941	36
70.95	6
72.936	86
74.013	6
75.022	52
76.031	20
77.036	999
78.044	339
79.049	224
80.048	26
81.032	11
87.021	15
88.027	29
89.038	825
90.045	272
91.053	77
92.05	16
93.054	16
94.042	48
95.049	226
96.041	9
101.035	4
102.046	44
103.055	281
104.051	348
105.048	228
106.045	28
107.048	23
113.037	38
114.046	52
115.055	512
116.052	79
117.058	152
118.047	17
128.049	27
129.054	11
130.066	308
131.056	129
132.05	44
133.056	64
140.048	60
141.06	51
142.066	42
143.068	9
144.048	12
158.06	28
159.07	14

NAME: Allocryptopine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 370.164896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
INCHI: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
INCHIKEY: InChIKey=HYBRYAPKQCZIAE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C21H23NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001448; INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=370.164896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 126
32	5
33	1
44	42
45	10
58	5
59	1
91	1
119	2
121	2
131	1
132	1
135	19
136	5
138	3
148	1
149	73
150	6
151	53
152	1
153	26
159	5
160	2
161	10
162	5
163	13
164	1
165	109
166	38
173	2
175	5
176	14
177	19
178	33
179	12
181	208
182	2
187	9
188	943
189	404
190	86
191	49
192	32
193	14
200	2
202	3
204	30
206	284
210	4
222	7
226	5
227	1
232	1
238	10
239	1
241	21
242	1
247	1
248	3
249	1
250	10
251	9
252	8
253	10
254	9
255	1
259	1
260	8
261	6
262	1
263	13
264	2
265	4
266	8
267	2
268	5
269	23
274	2
275	12
276	13
277	4
278	30
279	15
280	8
281	31
282	2
283	22
285	1
289	8
290	389
291	46
292	18
293	7
294	37
295	3
296	3
297	3
299	6
304	2
305	3
306	88
307	16
308	16
309	40
310	3
311	30
318	3
319	2
320	32
321	68
322	60
323	14
324	3
327	16
334	3
335	2
336	96
337	69
338	1
339	33
340	7
341	1
350	37
352	261
353	3
369	1
370	999

NAME: Allocryptopine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 370.164896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
INCHI: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
INCHIKEY: InChIKey=HYBRYAPKQCZIAE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C21H23NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001449; INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=370.164896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 154
32	4
33	1
44	72
45	14
58	8
59	1
75	1
91	6
105	2
119	9
121	7
122	3
123	4
131	5
132	2
133	1
135	28
136	12
137	2
138	13
146	3
147	1
148	5
149	78
150	18
151	80
153	53
154	1
159	17
160	8
161	17
162	7
163	26
164	3
165	130
166	74
173	5
174	4
175	10
176	21
177	25
178	23
179	22
181	157
187	13
188	999
189	529
190	78
191	52
192	23
193	11
195	1
200	2
201	1
202	4
203	1
204	30
205	2
206	288
207	3
209	4
210	13
211	3
219	1
220	1
221	1
222	6
223	2
226	12
227	2
232	8
233	2
234	2
235	2
236	1
237	2
238	18
239	3
241	26
242	1
246	5
247	6
248	8
249	5
250	28
251	21
252	22
253	21
254	15
255	2
259	8
260	27
261	8
262	6
263	25
264	4
265	10
266	15
267	3
268	10
269	12
270	1
274	8
275	46
276	20
277	7
278	59
279	22
280	22
281	31
282	3
283	23
288	3
289	11
290	446
291	59
292	30
293	9
294	39
295	4
296	6
297	3
299	1
304	6
305	6
306	101
307	15
308	31
309	31
310	1
311	22
316	1
317	1
318	12
319	3
320	56
321	38
322	54
323	8
324	5
327	9
334	11
335	7
336	157
337	50
338	1
339	16
340	4
350	25
351	1
352	84
353	3
370	200
371	3

NAME: Berberine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H18NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001481; INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 18
263	3
275	45
276	3
278	40
291	25
292	684
293	2
303	1
304	144
305	8
306	204
307	2
318	19
319	2
320	999
321	307
336	289
337	4

NAME: Berberine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H18NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001482; INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 20
262	2
263	11
264	2
275	70
276	5
277	4
278	153
290	2
291	38
292	738
304	209
305	4
306	212
307	4
318	75
319	6
320	999
321	95
336	64
337	2

NAME: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CC=O
INCHI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
INCHIKEY: InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C5H12NO+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001483; INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 12
42	4
43	9
44	3
58	311
59	999
60	3
61	48
72	4
73	7
84	8
87	23
102	704

NAME: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CC=O
INCHI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
INCHIKEY: InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C5H12NO+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001501; INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 18
30	2
42	7
43	21
44	5
45	1
56	6
57	1
58	999
59	926
61	17
70	2
71	1
72	12
73	2
84	6
87	26
102	123
103	3

NAME: Boldine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 328.154336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
INCHI: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
INCHIKEY: InChIKey=LZJRNLRASBVRRX-ZDUSSCGKSA-N
COLLISIONENERGY: 30
FORMULA: C19H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001521; INCHIKEY LZJRNLRASBVRRX-ZDUSSCGKSA-N; PUBCHEM CID;
Comment: PrecursorMz=328.154336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 37
44	87
45	18
165	1
177	17
191	1
194	4
205	127
206	3
209	5
219	2
222	26
223	3
225	13
226	2
233	122
234	13
235	1
237	618
238	2
239	5
250	22
251	9
253	20
254	17
255	2
264	2
265	999
266	77
267	28
268	2
269	2
270	1
282	129
283	2
297	205
298	5
328	6

NAME: Chelidonine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 354.133596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
INCHI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
INCHIKEY: InChIKey=GHKISGDRQRSCII-ZOCIIQOWSA-N
COLLISIONENERGY: 25
FORMULA: C20H19NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001601; INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N; PUBCHEM CID;
Comment: PrecursorMz=354.133596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 42
32	4
33	3
103	1
135	53
136	5
143	1
149	4
161	16
162	1
163	26
164	4
173	12
174	1
176	6
187	3
188	6
189	3
190	1
217	2
235	2
237	4
247	106
248	4
263	1
265	16
266	1
267	1
275	999
276	18
293	37
294	1
295	84
296	7
305	336
306	19
307	4
323	454
324	19
336	93
337	4
354	662
355	35

NAME: Choline; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCO
INCHI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIKEY: InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C5H14NO+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001602; INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 5
58	51
59	40
60	566
103	2
104	999

NAME: Choline; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCO
INCHI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIKEY: InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C5H14NO+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001603; INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 7
58	252
59	131
60	999
86	1
88	2
103	2
104	341

NAME: Codeine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 300.159416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 35
FORMULA: C18H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001606; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; PUBCHEM CID;
Comment: PrecursorMz=300.159416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 170
30	9
31	4
32	1
42	2
43	8
44	124
45	4
55	29
56	9
57	28
58	226
59	3
60	1
67	7
69	8
70	2
71	5
77	3
79	4
81	6
83	9
91	11
93	8
94	2
95	5
96	1
97	4
103	4
105	3
107	5
108	2
115	11
117	3
119	2
120	1
121	24
122	1
127	4
128	12
129	14
131	14
132	7
133	2
134	2
135	1
137	64
138	1
141	38
142	3
143	15
144	54
145	15
146	12
147	6
148	2
149	5
150	2
151	5
152	12
153	99
154	18
155	184
156	32
157	19
158	41
159	100
160	13
161	155
162	11
163	6
164	9
165	322
166	27
167	32
168	54
169	24
170	14
171	147
172	77
173	19
174	25
175	48
176	6
177	18
178	27
179	38
180	12
181	188
182	52
183	311
184	34
185	71
186	44
187	195
188	8
189	12
190	15
191	71
192	17
193	151
194	129
195	36
196	8
197	74
198	59
199	429
200	65
201	53
202	13
203	17
204	2
205	11
206	5
207	27
208	27
209	108
210	66
211	57
212	51
213	101
214	14
215	406
216	10
217	1
218	9
219	37
220	33
221	54
222	12
223	94
224	16
225	294
226	22
227	16
228	18
229	4
230	3
233	2
234	3
235	10
236	32
237	13
238	22
239	24
240	5
241	132
242	9
243	127
244	8
248	8
249	4
250	26
251	34
252	18
253	16
254	9
256	2
257	1
265	1
266	78
267	30
268	5
269	5
282	31
283	2
285	10
298	1
299	4
300	999
301	64

NAME: Codeine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 300.159416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 38
FORMULA: C18H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001607; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; PUBCHEM CID;
Comment: PrecursorMz=300.159416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=38 eV
Num Peaks: 197
29	2
30	29
31	12
32	5
41	5
42	12
43	27
44	328
45	18
46	1
53	1
55	96
56	25
57	88
58	485
59	4
60	3
67	24
68	1
69	26
70	6
71	17
77	17
79	16
80	2
81	20
82	2
83	24
84	2
91	36
92	1
93	21
94	10
95	12
96	3
97	12
98	1
103	15
105	10
107	16
108	8
109	2
110	2
115	48
116	9
117	15
118	3
119	6
120	3
121	53
122	11
123	2
124	2
127	28
128	52
129	53
130	4
131	45
132	23
133	7
134	8
135	6
136	3
137	156
138	8
139	3
140	1
141	164
142	14
143	46
144	208
145	40
146	40
147	22
148	11
149	15
150	5
151	14
152	65
153	368
154	65
155	539
156	105
157	63
158	143
159	250
160	31
161	393
162	25
163	16
164	30
165	999
166	86
167	87
168	174
169	78
170	54
171	483
172	202
173	54
174	68
175	106
176	18
177	49
178	91
179	94
180	39
181	527
182	162
183	627
184	101
185	220
186	112
187	368
188	21
189	40
190	59
191	157
192	40
193	293
194	341
195	90
196	25
197	181
198	190
199	902
200	157
201	119
202	38
203	41
204	6
205	32
206	17
207	74
208	78
209	228
210	182
211	122
212	144
213	212
214	39
215	564
216	46
217	3
218	26
219	83
220	88
221	116
222	29
223	240
224	42
225	503
226	54
227	35
228	41
229	10
230	6
231	1
232	3
233	5
234	13
235	27
236	77
237	28
238	43
239	48
240	17
241	229
242	17
243	162
244	11
248	29
249	10
250	56
251	53
252	39
253	23
254	17
256	5
257	4
264	3
265	4
266	168
267	49
268	9
269	8
270	2
272	1
280	1
282	38
283	3
284	1
285	18
298	2
299	5
300	935
301	89

NAME: Codeine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 300.159416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
INCHI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
INCHIKEY: InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N
COLLISIONENERGY: 40
FORMULA: C18H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001608; INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N; PUBCHEM CID;
Comment: PrecursorMz=300.159416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40 eV
Num Peaks: 193
29	2
30	28
31	14
32	3
41	6
42	9
43	29
44	301
45	15
53	1
55	106
56	25
57	82
58	400
59	5
60	2
67	24
68	1
69	28
70	4
71	15
77	19
79	17
81	18
82	2
83	24
84	1
91	40
93	23
94	9
95	12
96	2
97	11
103	19
104	1
105	11
106	1
107	16
108	5
109	4
110	1
115	58
116	6
117	15
118	3
119	5
120	4
121	47
122	11
123	1
124	1
127	36
128	70
129	57
130	7
131	48
132	22
133	6
134	7
135	4
136	3
137	128
138	5
139	4
141	177
142	20
143	48
144	206
145	42
146	35
147	19
148	9
149	13
150	5
151	14
152	78
153	422
154	72
155	522
156	125
157	66
158	144
159	213
160	38
161	336
162	22
163	11
164	31
165	999
166	92
167	89
168	179
169	76
170	69
171	481
172	192
173	38
174	61
175	84
176	18
177	48
178	91
179	89
180	44
181	510
182	183
183	485
184	109
185	204
186	100
187	262
188	18
189	41
190	57
191	134
192	30
193	235
194	298
195	85
196	26
197	190
198	181
199	690
200	138
201	92
202	36
203	25
204	4
205	32
206	20
207	69
208	81
209	169
210	170
211	98
212	127
213	171
214	28
215	354
216	25
217	3
218	30
219	62
220	84
221	90
222	23
223	186
224	39
225	346
226	52
227	27
228	29
229	5
230	4
231	1
232	2
233	5
234	11
235	28
236	55
237	21
238	36
239	37
240	10
241	164
242	14
243	92
244	5
246	1
248	26
249	8
250	45
251	33
252	31
253	11
254	11
256	3
257	1
264	2
265	2
266	115
267	34
268	6
269	3
270	1
282	19
283	2
284	1
285	12
298	1
299	2
300	418
301	48

NAME: Glycine-Betaine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CC(=O)[O-]
INCHI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
INCHIKEY: InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001708; INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 4
58	137
59	518
117	1
118	999

NAME: Glycine-Betaine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CC(=O)[O-]
INCHI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
INCHIKEY: InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB001709; INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 6
58	552
59	999
74	2
102	1
117	1
118	349

NAME: Noscapine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 414.154726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 25
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002021; INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N; PUBCHEM CID;
Comment: PrecursorMz=414.154726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 39
179	42
205	3
206	24
218	3
219	7
220	999
221	4
248	11
295	2
306	1
307	4
308	2
309	1
312	1
322	4
323	17
324	20
325	6
327	1
334	11
335	6
337	3
338	5
350	29
351	1
352	15
353	241
354	3
355	4
365	61
366	7
368	1
371	1
378	4
381	12
383	5
396	13
414	240
415	4

NAME: Oxycodone; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 316.154336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002101; INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=316.154336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 13
70	2
187	3
197	1
224	1
241	14
242	1
256	13
257	1
280	1
298	481
299	11
316	999
317	7

NAME: Oxycodone; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 316.154336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002102; INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=316.154336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 89
44	3
45	2
58	16
59	5
70	83
71	7
91	3
94	5
95	2
108	11
110	2
131	2
133	1
137	1
151	1
157	4
159	2
160	4
161	10
165	1
174	2
175	26
176	4
181	23
182	3
185	2
186	1
187	111
188	16
189	6
190	1
193	2
195	4
196	8
197	12
198	5
199	19
201	6
202	7
203	6
207	2
209	5
210	4
211	1
212	5
213	40
214	13
215	4
216	2
217	2
221	5
223	3
224	35
225	35
226	5
227	17
228	15
229	17
235	1
237	2
238	1
239	10
240	11
241	317
242	18
243	2
248	1
249	5
252	15
254	4
255	13
256	292
257	24
265	5
266	12
267	5
268	7
269	7
270	34
280	13
281	2
282	5
283	13
284	1
297	1
298	999
299	41
316	153
317	18

NAME: Oxycodone; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 316.154336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002103; INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=316.154336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40 eV
Num Peaks: 184
28	1
29	2
32	1
41	2
42	31
43	43
44	72
45	18
46	1
55	16
56	9
57	3
58	90
59	44
68	1
69	4
70	147
71	37
72	6
80	6
81	1
82	9
83	5
84	8
91	24
92	1
93	3
94	72
95	3
96	6
97	2
103	6
105	2
106	3
108	25
109	9
110	8
115	15
116	5
118	4
119	4
120	5
121	1
122	9
124	2
128	14
129	13
130	12
131	48
132	39
133	26
134	1
135	3
136	2
137	11
141	17
142	11
143	10
144	20
145	8
146	5
147	2
148	10
149	5
151	1
152	5
153	57
154	15
155	17
156	8
157	27
158	15
159	72
160	35
161	38
162	22
163	5
164	3
165	20
166	1
167	48
168	13
169	36
170	12
171	14
172	30
173	20
174	54
175	202
176	29
177	2
178	5
179	13
180	1
181	163
182	28
183	33
184	46
185	22
186	15
187	236
188	42
189	24
190	10
191	3
192	1
193	13
194	22
195	80
196	61
197	79
198	56
199	129
200	42
201	24
202	66
203	38
204	1
205	1
206	3
207	13
208	8
209	37
210	50
211	58
212	320
213	260
214	31
215	22
216	13
218	2
219	3
220	34
221	49
222	28
223	36
224	134
225	119
226	260
227	126
228	89
229	37
230	14
231	2
233	3
234	12
235	7
236	16
237	44
238	44
239	32
240	190
241	999
242	107
243	17
247	2
248	37
249	11
250	26
251	2
252	56
253	6
254	68
255	70
256	466
257	62
264	25
265	39
266	67
267	42
268	43
269	21
270	60
271	22
280	36
282	43
283	28
284	11
297	3
298	489
299	42
300	1
315	4
316	29

NAME: Protopine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 354.133596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
INCHI: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
INCHIKEY: InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H19NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002121; INCHIKEY GPTFURBXHJWNHR-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=354.133596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 83
32	1
44	30
45	5
58	5
91	7
107	8
119	18
131	1
132	1
135	27
147	5
149	288
159	6
160	2
161	5
163	9
165	106
173	3
175	31
176	11
177	37
178	23
179	1
187	7
188	578
189	679
190	30
192	9
195	16
201	1
202	1
204	11
205	1
206	129
207	8
209	1
217	6
218	1
219	1
223	17
225	11
233	1
235	32
237	17
239	1
245	5
247	81
248	1
249	4
251	1
253	16
261	1
263	17
265	48
266	1
267	29
275	171
277	4
278	21
279	3
280	1
281	3
283	10
289	1
291	4
292	3
293	42
294	1
295	31
296	1
305	35
306	23
307	6
311	9
320	19
321	27
323	37
324	3
325	1
334	25
336	94
353	2
354	999

NAME: Protopine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 354.133596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
INCHI: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
INCHIKEY: InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H19NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002122; INCHIKEY GPTFURBXHJWNHR-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=354.133596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 98
32	1
44	58
45	13
58	8
59	1
79	1
91	25
107	33
109	3
119	49
120	1
131	7
132	4
135	57
146	3
147	19
148	2
149	329
159	29
160	10
161	8
163	23
165	121
167	5
173	7
174	3
175	46
176	19
177	45
178	26
179	7
187	11
188	860
189	999
190	34
191	1
192	5
193	1
195	44
201	3
202	1
204	10
205	5
206	155
207	35
209	13
217	28
219	7
223	27
224	1
225	16
233	4
235	78
237	51
238	2
239	2
245	10
247	167
248	1
249	10
251	4
253	12
261	3
263	37
264	1
265	65
266	5
267	37
268	1
275	226
276	4
277	10
278	32
279	4
280	3
281	3
283	5
289	2
291	5
292	8
293	45
294	1
295	24
304	3
305	24
306	27
307	4
308	1
311	7
320	54
321	34
323	20
324	2
332	3
334	36
336	46
354	240
355	3

NAME: Salsolinol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 180.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
INCHIKEY: InChIKey=IBRKLUSXDYATLG-LURJTMIESA-N
COLLISIONENERGY: 20
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002163; INCHIKEY IBRKLUSXDYATLG-LURJTMIESA-N; PUBCHEM CID;
Comment: PrecursorMz=180.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 28
30	1
44	10
45	2
57	14
58	2
69	5
91	5
105	2
115	14
116	2
117	182
119	2
127	13
134	1
135	15
136	1
137	101
138	3
139	29
140	9
145	668
151	34
152	2
162	2
163	999
164	9
180	910
181	4

NAME: Salsolinol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 180.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
INCHIKEY: InChIKey=IBRKLUSXDYATLG-LURJTMIESA-N
COLLISIONENERGY: 25
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002164; INCHIKEY IBRKLUSXDYATLG-LURJTMIESA-N; PUBCHEM CID;
Comment: PrecursorMz=180.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 46
30	14
31	3
43	4
44	10
45	3
55	3
57	16
58	2
69	20
70	3
79	5
80	1
83	2
91	47
92	3
93	1
97	1
105	16
107	17
109	1
115	95
116	6
117	728
119	13
120	2
121	1
123	8
127	57
128	3
133	9
134	4
135	42
136	2
137	87
138	5
139	20
140	4
145	999
146	13
148	5
151	57
162	1
163	487
164	22
180	148
181	8

NAME: Sanguinarine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
INCHI: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
INCHIKEY: InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H14NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002201; INCHIKEY INVGWHRKADIJHF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 73
103	1
176	2
177	1
179	2
181	2
189	12
191	1
201	2
202	6
203	6
204	10
205	6
206	2
207	2
212	1
214	5
215	15
216	80
217	22
218	105
219	11
220	5
226	4
227	4
228	16
229	3
230	6
231	9
232	8
233	37
234	5
235	2
243	1
244	145
245	8
246	421
247	63
248	60
249	1
256	1
257	9
258	14
259	23
260	19
261	53
262	9
272	19
273	14
274	924
275	112
276	122
277	5
284	2
286	11
287	37
288	30
289	100
290	12
301	9
302	180
303	50
304	471
305	21
314	5
315	6
316	43
317	741
318	12
330	169
331	10
332	999
333	50
341	1

NAME: Sanguinarine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
INCHI: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
INCHIKEY: InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C20H14NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002202; INCHIKEY INVGWHRKADIJHF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QQ, CE=40 eV
Num Peaks: 93
34	1
42	1
52	2
75	1
120	2
138	1
144	1
165	1
176	2
177	7
178	4
179	7
180	1
181	5
188	5
189	73
190	18
191	10
201	17
202	17
203	32
204	29
205	24
206	3
207	4
214	14
215	77
216	245
217	104
218	333
219	32
220	11
221	1
224	1
226	7
227	15
228	37
229	14
230	9
231	37
232	42
233	102
234	10
235	4
240	3
241	1
242	2
243	5
244	289
245	51
246	540
247	160
248	80
249	1
256	15
257	29
258	19
259	97
260	53
261	112
262	12
263	1
270	1
272	42
273	60
274	999
275	202
276	119
284	2
285	1
286	22
287	73
288	78
289	112
290	13
291	1
292	2
300	3
301	3
302	124
303	56
304	292
305	5
314	10
315	6
316	109
317	702
318	17
330	108
331	5
332	437
333	17
336	1

NAME: Scopoletin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 193.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O
INCHI: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
INCHIKEY: InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002203; INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=193.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 51
28	6
40	1
41	1
42	1
46	4
52	3
57	4
64	2
66	2
76	1
77	5
78	1
79	1
81	3
83	1
85	2
89	2
90	7
91	1
94	3
100	1
104	1
105	6
107	2
109	2
110	1
117	16
120	2
121	2
122	19
124	1
126	2
133	486
134	6
135	2
137	122
138	4
149	46
150	24
161	11
165	51
172	2
175	2
176	3
178	303
179	18
182	1
189	2
192	1
193	999
194	13

NAME: Scopoletin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 193.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O
INCHI: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
INCHIKEY: InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C10H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB002204; INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=193.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 77
28	1
29	7
34	4
36	3
37	3
41	1
42	6
46	1
50	3
51	1
56	1
57	2
59	5
61	2
64	1
65	2
66	2
67	3
69	1
70	5
73	1
76	1
77	15
78	8
79	3
80	2
81	6
82	1
89	25
90	1
91	11
93	3
94	57
96	1
100	1
101	7
105	42
106	8
107	7
109	8
110	6
112	3
113	6
114	3
115	5
117	27
121	2
122	182
123	6
130	1
133	999
134	34
137	396
138	7
139	1
141	2
143	1
144	4
148	2
149	22
150	141
151	1
154	1
161	17
164	2
165	24
167	2
169	7
174	4
178	783
179	18
183	5
185	2
193	430
194	8
196	1
197	5

NAME: Thebaine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 312.159416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
INCHI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
INCHIKEY: InChIKey=FQXXSQDCDRQNQE-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C19H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003621; INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=312.159416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 39
44	7
58	999
195	2
213	1
217	1
218	17
219	2
221	65
222	2
223	46
224	3
227	1
232	1
234	8
237	36
238	1
239	1
240	1
248	1
249	217
250	21
251	47
252	6
253	6
254	6
255	69
256	3
263	1
265	2
266	248
267	5
269	17
280	21
281	185
282	12
283	3
297	3
312	632
313	16

NAME: Thebaine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 312.159416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
INCHI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
INCHIKEY: InChIKey=FQXXSQDCDRQNQE-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C19H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003641; INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=312.159416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 64
30	2
44	10
56	1
58	999
167	1
177	4
178	2
181	1
189	1
191	3
193	8
194	1
195	22
196	1
197	1
203	3
205	5
206	4
207	3
209	9
210	2
212	2
213	3
217	9
218	57
219	6
220	1
221	120
222	10
223	77
224	8
225	6
227	5
231	1
232	7
234	31
235	5
236	3
237	45
238	7
239	7
240	6
241	2
248	8
249	198
250	12
251	187
252	13
253	13
254	19
255	73
256	5
263	2
265	6
266	235
267	8
269	9
280	14
281	137
282	12
283	2
297	16
312	247
313	21

NAME: Thebaine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 312.159416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
INCHI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
INCHIKEY: InChIKey=FQXXSQDCDRQNQE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003642; INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=312.159416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 80
30	8
43	3
44	20
56	5
58	999
165	6
167	10
177	22
178	9
179	4
180	4
181	7
189	9
190	7
191	11
192	3
193	25
194	7
195	70
196	4
197	9
199	1
201	1
202	3
203	14
205	18
206	20
207	11
208	3
209	23
210	13
211	4
212	11
213	3
217	21
218	116
219	14
220	8
221	178
222	14
223	78
224	22
225	21
226	3
227	14
228	2
231	3
232	7
233	10
234	70
235	27
236	20
237	44
238	11
239	39
240	18
241	8
248	13
249	121
250	22
251	402
252	12
253	22
254	33
255	67
256	4
263	2
264	4
265	10
266	186
267	8
268	5
269	7
280	14
281	94
282	9
296	6
297	19
312	109
313	12

NAME: Thebaine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 312.159416
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
INCHI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
INCHIKEY: InChIKey=FQXXSQDCDRQNQE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003643; INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=312.159416, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 84
30	9
43	7
44	23
56	11
57	1
58	999
152	3
153	1
165	13
166	2
167	10
169	1
176	2
177	30
178	18
179	6
180	9
181	6
182	3
183	1
184	2
189	19
190	17
191	15
192	3
193	19
194	12
195	64
196	6
197	12
198	1
202	6
203	8
205	32
206	32
207	12
208	5
209	26
210	16
211	10
212	11
213	2
217	21
218	84
219	12
220	6
221	100
222	16
223	52
224	13
225	17
226	2
227	8
231	1
232	3
233	17
234	54
235	22
236	48
237	20
238	12
239	41
240	20
241	3
248	9
249	30
250	11
251	298
252	5
253	8
254	16
255	21
264	5
265	12
266	62
267	2
268	5
269	1
280	8
281	24
282	7
296	6
297	7
312	21

NAME: Harmane; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003741; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 24
65	2
89	10
114	8
115	999
116	16
117	2
127	6
128	23
129	20
130	1
139	3
140	35
141	30
142	65
143	1
154	22
155	12
156	11
166	12
167	32
168	147
181	34
182	98
183	343

NAME: Norharmane; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 169.076026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C3=C(N2)C=NC=C3
INCHI: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
INCHIKEY: InChIKey=AIFRHYZBTHREPW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003761; INCHIKEY AIFRHYZBTHREPW-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=169.076026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 24
63	1
65	5
77	3
89	20
90	1
91	3
101	2
102	1
113	1
114	12
115	999
116	35
117	5
128	5
129	5
140	45
141	50
142	78
143	1
152	3
167	20
168	225
169	391
170	5

NAME: Caffeine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003781; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 61
29	8
30	6
36	3
38	6
39	1
42	68
43	10
44	18
45	25
46	13
48	2
56	12
57	3
58	2
59	6
68	1
69	66
70	1
72	4
76	3
77	7
81	6
83	40
84	4
86	7
89	16
90	2
95	8
96	2
97	14
98	2
104	1
106	3
108	2
109	26
110	200
111	29
112	1
113	13
114	2
117	5
121	3
123	16
125	3
127	2
136	8
138	999
140	5
142	1
163	15
169	2
170	3
173	1
176	2
177	13
179	3
180	1
183	5
189	3
190	2
195	341

NAME: Caffeine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003782; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 84
27	5
28	4
30	11
32	3
36	3
37	13
40	2
42	372
43	2
44	1
45	41
46	6
48	5
52	3
53	2
54	22
55	2
56	22
57	13
58	3
59	1
66	4
67	12
68	7
69	203
70	33
72	22
73	43
81	16
82	1
83	295
84	22
89	12
92	2
93	16
95	8
97	26
98	13
104	1
108	11
109	96
110	362
111	19
112	9
113	22
114	2
115	1
118	3
119	8
120	9
121	9
122	34
123	87
124	19
126	7
128	1
131	11
132	1
135	25
136	15
137	2
138	999
140	3
142	14
150	1
154	3
155	15
158	3
160	2
163	37
166	1
168	15
169	3
174	4
177	2
180	10
181	12
186	4
190	2
194	2
195	104
196	11
197	9
199	2

NAME: Caffeine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 195.087656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ 7000
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB003783; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=195.087656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 87
27	11
28	32
29	5
30	21
31	32
34	6
35	5
37	6
42	999
43	35
44	3
45	146
46	22
48	13
49	10
50	2
53	29
54	36
55	14
56	125
57	40
58	5
62	12
63	10
64	9
67	17
68	31
69	312
70	32
71	48
72	20
73	1
74	1
75	6
76	26
77	5
80	1
81	40
82	20
83	363
84	25
92	16
95	94
96	5
97	32
98	8
99	9
102	4
103	5
105	2
108	9
109	82
110	300
111	115
114	4
120	2
122	6
123	270
124	7
125	6
128	1
130	11
135	6
138	385
139	41
142	4
147	5
148	23
151	6
153	3
154	13
155	6
156	11
157	4
161	1
163	12
165	29
172	4
173	5
181	12
185	6
186	1
189	17
193	37
194	38
195	69
197	11

NAME: Quercetin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004083; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 50
69	2
93	4
101	1
107	1
109	8
111	23
117	1
121	20
123	2
127	3
131	3
135	2
137	76
145	4
149	16
153	97
155	5
157	1
159	1
161	10
163	18
165	113
166	14
167	1
173	13
177	5
179	3
183	17
187	14
189	1
191	9
193	2
195	10
201	65
205	6
211	4
213	9
215	5
217	1
219	15
221	3
228	3
229	213
239	4
247	29
257	125
274	30
275	7
285	63
303	999

NAME: Quercetin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004084; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 110
53	1
55	2
65	6
67	12
69	42
71	2
77	7
81	18
91	1
93	24
95	24
99	7
101	5
103	6
105	13
107	9
109	103
110	7
111	92
115	14
117	25
119	4
121	121
122	4
123	45
125	2
126	1
127	47
128	3
129	5
130	1
131	29
133	14
135	29
136	3
137	419
138	1
139	10
143	2
144	4
145	65
147	7
149	77
151	8
152	1
153	676
155	66
157	10
159	28
161	90
163	130
165	454
166	40
167	4
168	2
173	144
174	8
175	4
177	38
178	1
179	36
183	127
184	5
185	2
187	88
188	1
189	3
190	1
191	36
193	7
194	9
195	41
199	5
200	4
201	425
202	3
203	5
205	31
207	15
211	37
213	35
215	28
216	1
217	6
219	67
221	18
228	56
229	999
231	6
232	10
233	1
239	48
240	1
241	2
243	11
245	21
246	16
247	79
256	1
257	457
258	10
261	1
267	7
269	3
273	2
274	131
275	10
285	159
286	7
303	995

NAME: Quercetin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004085; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 134
53	1
55	8
65	34
67	30
69	160
71	3
77	14
79	11
81	58
83	8
89	2
91	22
92	2
93	29
94	7
95	48
97	14
99	17
101	16
103	17
104	3
105	31
107	33
108	1
109	182
110	4
111	94
113	5
115	73
117	72
119	13
121	165
122	1
123	66
124	9
125	1
126	2
127	140
128	18
129	15
131	79
132	3
133	33
135	56
136	4
137	670
139	27
141	6
142	4
143	21
144	2
145	145
146	1
147	21
149	45
150	8
151	7
153	999
155	276
157	36
158	2
159	43
160	14
161	117
163	114
165	280
166	27
167	5
168	1
169	3
171	8
173	257
174	3
175	10
176	1
177	50
178	2
179	78
183	240
184	24
185	2
187	188
188	3
189	12
190	6
191	48
192	1
193	7
194	1
195	22
200	19
201	486
202	9
203	11
204	5
205	22
207	18
211	77
212	4
213	16
215	24
216	2
217	31
218	2
219	44
221	18
223	1
227	2
228	114
229	930
230	3
231	7
232	25
233	4
238	1
239	60
241	2
243	8
245	48
246	8
247	33
255	5
256	12
257	231
258	9
261	3
267	2
269	6
273	4
274	65
285	94
286	14
301	3
303	137

NAME: Kaempferol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004121; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 36
69	1
93	2
105	3
107	4
109	2
111	11
121	43
133	10
135	1
137	18
141	1
145	6
147	12
153	90
157	10
161	3
165	82
171	7
175	2
185	13
189	3
197	5
199	1
201	1
203	5
213	53
217	1
229	2
231	23
241	32
243	4
245	1
258	44
259	12
269	4
287	999

NAME: Kaempferol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004122; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30 eV
Num Peaks: 92
65	2
67	2
69	46
77	15
79	8
81	4
91	3
93	34
94	2
95	2
97	1
103	7
105	30
107	29
109	36
111	53
115	11
117	1
119	8
121	246
123	2
125	1
127	14
128	14
129	16
131	7
133	53
134	1
135	12
136	7
137	114
139	8
141	20
143	3
145	32
147	69
149	3
151	2
153	593
155	2
157	92
160	2
161	33
163	4
165	311
166	1
167	4
168	2
169	9
171	38
173	6
175	27
179	6
183	5
184	7
185	84
188	4
189	21
191	1
193	5
194	4
195	7
197	21
199	11
200	1
201	6
202	1
203	22
212	10
213	239
216	10
217	10
218	4
219	1
223	4
225	1
227	1
229	34
231	65
232	2
240	1
241	100
242	5
243	11
245	8
257	2
258	177
259	46
269	15
270	1
285	2
287	999

NAME: Kaempferol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004123; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=35 eV
Num Peaks: 117
43	2
53	1
65	26
66	2
67	18
69	134
71	1
77	57
79	36
81	23
83	2
85	3
89	2
91	15
93	104
94	3
95	8
97	15
99	1
101	1
103	21
105	64
106	1
107	99
108	8
109	71
110	1
111	62
115	43
117	14
119	27
121	418
123	7
125	7
127	45
128	61
129	50
131	11
133	42
134	2
135	24
136	21
137	168
139	32
140	1
141	33
143	24
144	1
145	75
146	1
147	126
148	1
149	3
150	3
151	8
153	999
155	10
157	191
159	2
160	17
161	48
163	18
165	246
166	5
167	17
168	10
169	7
171	108
172	1
173	8
174	2
175	22
179	6
180	1
181	3
183	18
184	23
185	119
187	3
188	3
189	8
191	3
193	1
194	3
195	13
196	1
197	13
199	5
201	20
202	8
203	26
211	1
212	7
213	313
215	5
216	28
217	3
218	5
219	3
223	2
225	2
229	106
230	11
231	38
235	1
240	2
241	78
242	8
243	9
244	1
245	8
257	1
258	147
259	36
269	16
285	6
287	240

NAME: Coumarin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 23
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004701; INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=23 eV
Num Peaks: 34
41	1
42	9
44	1
45	7
51	1
55	2
56	2
57	8
60	21
63	2
65	125
69	6
70	5
73	3
77	260
79	1
83	6
84	16
85	1
91	999
92	2
102	26
103	541
105	5
106	27
109	1
110	2
111	16
119	7
124	1
128	1
129	1
132	1
147	193

NAME: Coumarin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004702; INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 35
41	6
42	7
43	2
44	3
45	8
51	4
55	5
57	7
60	22
63	6
65	152
67	1
69	6
70	3
71	2
74	1
75	4
77	266
79	1
81	2
84	12
88	4
91	999
101	1
102	17
103	441
106	22
110	1
111	13
116	5
119	10
124	1
128	1
129	3
147	79

NAME: Coumarin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 147.044056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
INCHI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
INCHIKEY: InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COLLISIONENERGY: 28
FORMULA: C9H6O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004703; INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=147.044056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=28 eV
Num Peaks: 30
39	1
41	3
42	6
43	4
44	5
45	6
51	6
55	3
56	3
57	9
60	10
61	1
63	10
64	1
65	288
67	4
69	5
77	281
84	13
91	999
97	1
101	4
102	10
103	172
106	7
111	4
119	4
129	2
132	3
147	22

NAME: Xanthohumol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 355.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 15
FORMULA: C21H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004921; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=15 eV
Num Peaks: 5
179	999
235	12
257	13
299	841
355	91

NAME: Xanthohumol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 355.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 20
FORMULA: C21H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004922; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20 eV
Num Peaks: 5
151	1
179	999
235	2
257	16
299	110

NAME: Xanthohumol; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 355.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: TSQ QUANTUM AM
Authors: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 25
FORMULA: C21H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB004923; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=25 eV
Num Peaks: 6
113	2
121	1
151	9
179	999
257	14
299	7

NAME: Aloin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 419.133656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
INCHI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
INCHIKEY: InChIKey=AFHJQYHRLPMKHU-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005501; INCHIKEY AFHJQYHRLPMKHU-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=419.133656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 27
211.074	110
212.078	11
221.058	1
238.855	1
239.069	999
239.188	1
240.072	141
241.074	2
255.062	7
256.069	5
257.079	274
258.082	29
263.073	3
269.082	3
281.08	6
285.076	2
293.079	1
297.068	1
305.075	2
350.89	1
365.104	5
383.113	25
384.117	2
401.123	33
402.124	10
419.132	66
420.141	9

NAME: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 355.102356
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
INCHI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIKEY: InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N
COLLISIONENERGY: 10
FORMULA: C16H18O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005541; INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.102356, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
135.043	8
145.026	16
163.037	999
164.041	74
165.042	1
181.047	5
337.086	18
338.092	1
355.098	15
356.101	1

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005702; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
244.932	1
287.05	999
288.053	116
289.056	5

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005703; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 8
213.051	2
231.06	2
241.046	2
258.049	5
259.055	1
287.05	999
288.054	118
289.056	4

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005704; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 20
121.027	3
137.022	2
147.043	1
153.016	18
165.017	10
183.027	4
185.058	1
213.053	19
214.056	2
229.049	1
231.062	15
241.045	18
242.052	1
245.042	1
258.048	26
259.055	14
269.041	4
287.051	999
288.053	120
289.056	5

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005705; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 52
121.026	20
129.071	1
133.026	5
135.041	4
137.021	19
139.051	1
145.062	8
147.042	20
153.016	141
154.023	6
157.062	21
161.058	5
165.017	50
166.021	5
171.042	6
183.026	20
185.056	24
189.05	3
194.015	1
197.055	4
199.036	1
201.053	1
203.07	6
212.045	3
213.051	109
214.055	8
216.039	6
217.047	4
219.063	1
223.038	2
229.044	20
230.052	4
231.061	56
232.061	2
234.947	1
240.036	1
241.045	65
242.05	10
243.062	8
245.04	2
257.04	3
258.048	111
259.055	52
260.057	4
263.051	1
269.039	21
270.043	1
285.032	1
286.039	1
287.05	999
288.053	122
289.057	3

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005706; INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 141
107.053	4
115.055	6
117.028	2
117.069	3
119.046	10
121.027	126
122.031	7
123.036	1
124.014	2
127.049	17
128.06	35
129.036	2
129.066	33
130.039	1
131.048	8
132.076	1
133.027	24
134.031	6
135.043	9
135.065	1
136.011	3
136.04	1
137.022	83
137.039	1
138.025	15
139.052	24
141.069	17
142.036	1
142.073	4
143.045	1
144.049	5
145.024	3
145.063	54
145.171	1
146.034	2
147.042	96
148.045	6
149.021	5
153.017	899
154.019	45
155.045	6
156.052	4
157.063	194
158.065	18
160.05	5
161.057	58
163.034	5
165.017	185
166.019	15
167.022	1
167.047	4
168.052	9
169.068	3
170.067	2
171.041	60
172.041	3
173.061	3
174.023	1
175.038	7
175.077	5
176.032	1
177.049	2
179.025	3
181.008	6
183.03	53
184.045	19
185.056	91
186.055	17
187.064	2
189.049	10
191.027	1
193.015	4
195.037	7
195.356	1
197.053	11
198.063	1
198.925	2
199.037	3
201.051	6
202.058	10
203.028	2
203.067	30
204.038	3
207.025	3
212.042	30
213.051	484
214.057	62
215.028	2
215.062	3
216.038	66
217.043	18
218.022	5
218.052	4
219.037	1
219.06	6
220.021	1
223.029	5
224.043	8
225.054	5
229.047	167
230.052	32
230.997	1
231.061	141
232.029	4
232.063	3
232.087	1
234.945	10
235.055	4
236.945	3
240.04	13
241.045	170
242.052	40
242.146	2
243.063	18
244.036	7
245.041	21
251.032	1
252.035	5
253.931	2
257.04	35
257.135	1
258.048	368
258.172	2
258.202	1
259.055	132
259.155	1
260.059	11
261.871	1
263.048	4
263.928	1
269.04	63
269.117	1
270.046	10
272.037	2
285.034	25
286.042	24
287.05	999
287.142	7
287.177	1
288.053	145
289.075	1

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005707; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
229.082	1
253.044	1
270.048	5
285.071	999
286.074	116
287.077	3

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005708; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 14
149.022	1
152.008	2
213.051	1
229.083	17
242.054	6
252.038	1
253.046	13
257.076	3
269.04	7
270.048	38
271.051	2
285.071	999
286.075	118
287.077	3

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005709; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 31
123.042	6
124.015	1
133.063	1
149.021	13
152.008	29
153.015	9
158.034	1
170.018	9
179.032	5
197.057	2
201.053	1
211.071	1
213.051	22
214.058	6
225.05	3
229.082	99
230.086	9
241.046	10
242.053	71
243.057	9
252.037	15
253.045	87
254.048	11
255.06	3
257.076	8
269.04	67
270.047	205
271.051	22
285.071	999
286.074	115
287.077	3

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005710; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 90
118.04	15
119.043	1
121.028	5
123.042	37
124.014	32
128.061	1
130.04	1
131.047	3
132.054	2
133.063	23
135.042	3
139.038	5
141.067	4
144.052	3
145.062	5
146.069	2
147.041	1
149.021	70
150.027	5
152.009	188
153.016	95
154.018	4
157.06	1
158.035	60
159.04	6
159.075	2
161.059	1
161.093	4
163.038	5
167.031	2
168.055	9
169.062	11
170.019	59
171.031	2
172.048	3
173.059	7
179.031	25
180.037	1
181.064	1
183.048	1
183.073	6
184.052	2
185.057	8
186.063	15
187.072	4
196.048	9
197.057	58
198.063	9
199.069	3
200.043	8
201.052	14
210.032	2
211.038	3
211.07	14
212.046	6
213.052	394
214.057	105
215.064	12
216.038	19
217.043	1
224.043	15
225.051	51
226.058	29
227.056	8
228.041	4
229.082	395
230.086	42
239.065	7
240.07	1
241.046	165
242.053	746
243.057	81
244.062	1
252.037	76
253.046	484
254.049	57
255.057	13
256.058	2
257.077	18
258.08	1
261.067	1
267.059	7
269.04	526
270.048	774
271.051	85
272.051	1
274.045	6
285.071	999
286.075	132
287.072	4

NAME: Biochanin A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 285.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005711; INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=285.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 99
115.052	5
118.04	20
119.047	2
121.026	6
121.063	2
123.042	20
124.014	54
125.018	1
127.053	1
128.06	4
129.066	4
130.039	12
131.047	12
132.053	6
133.064	26
135.043	2
137.02	3
139.043	6
140.059	4
141.068	15
144.054	6
145.062	20
146.067	5
147.044	2
149.022	49
150.028	4
152.008	161
153.016	130
154.019	4
155.049	4
156.055	1
157.063	10
158.034	121
159.04	15
160.049	3
161.06	5
161.096	1
163.036	4
165.068	1
167.036	2
168.055	36
169.063	22
170.019	44
171.038	14
172.048	10
173.057	8
176.047	2
179.033	15
180.049	1
181.064	3
183.046	4
183.075	6
184.05	10
185.057	43
186.064	42
187.068	8
188.057	1
195.039	1
196.049	16
197.057	100
198.062	23
199.042	5
200.044	16
201.053	13
203.032	3
210.027	1
211.061	12
212.046	13
213.051	999
214.057	219
215.062	20
216.038	51
217.044	5
224.043	36
225.051	105
226.058	30
227.036	14
228.037	8
229.082	189
230.085	21
239.068	1
240.048	1
241.046	434
242.053	760
243.057	84
244.063	1
252.038	45
253.046	359
254.048	46
255.056	4
256.033	2
257.074	4
267.065	2
269.04	569
270.046	329
271.051	38
274.042	5
285.071	151
286.074	20

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005712; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
215.066	2
243.061	3
271.055	999
272.058	126
273.061	8

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005713; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 10
149.021	1
153.016	5
215.067	23
216.07	1
243.061	26
244.065	3
253.045	10
271.055	999
272.059	131
273.06	7

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005714; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 29
141.068	1
145.027	10
149.021	15
150.027	1
153.016	56
154.019	1
159.042	6
165.016	5
169.063	5
173.058	1
187.068	4
197.058	11
201.052	1
213.052	2
215.067	133
216.07	15
225.052	12
226.058	2
227.065	3
228.045	1
229.046	1
242.051	2
243.062	137
244.066	15
253.046	65
254.049	8
271.056	999
272.06	131
273.062	7

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005715; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 82
115.052	5
117.068	1
119.047	8
121.027	9
127.051	1
128.06	6
129.068	4
131.047	23
131.084	1
133.026	3
133.063	1
135.041	7
137.022	6
141.068	49
142.072	3
144.055	5
145.028	51
146.031	1
147.042	15
147.078	6
149.021	99
150.028	13
151.049	1
152.061	5
153.016	349
154.019	20
155.046	6
157.064	6
159.042	49
160.046	3
163.04	2
165.016	31
168.055	1
169.062	99
170.065	9
171.034	1
173.056	18
175.073	11
178.021	2
179.042	1
181.061	7
183.036	18
184.046	4
185.055	11
186.062	1
187.07	42
188.076	3
191.033	5
197.057	122
198.06	21
199.069	2
200.044	29
201.052	22
202.056	1
203.036	1
211.035	9
213.051	34
214.058	6
215.067	550
216.07	68
217.063	3
219.064	4
224.041	1
225.052	66
226.058	23
227.066	17
228.039	15
229.046	18
235.034	3
241.045	6
242.054	29
243.061	452
244.064	58
245.069	1
247.057	4
252.037	2
253.046	304
254.048	45
255.053	1
271.056	999
272.059	150
273.062	8

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005721; INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 126
115.053	57
116.057	7
117.069	10
119.047	28
120.053	1
121.027	48
122.029	5
126.043	2
127.053	19
128.06	29
129.068	25
130.07	1
131.049	81
131.083	5
132.053	7
132.091	2
133.028	3
133.064	8
134.035	2
135.043	46
137.022	29
138.031	1
139.05	5
141.069	310
141.146	1
142.072	38
143.05	3
144.056	39
145.03	89
145.062	25
146.03	3
146.066	6
147.044	55
147.078	9
148.046	5
149.022	156
150.028	44
151.05	14
152.06	35
153.017	999
154.019	54
154.077	1
155.047	47
156.053	7
157.062	23
159.045	98
159.073	19
160.048	10
160.078	3
161.053	2
163.036	23
164.041	2
165.017	62
166.019	2
167.033	7
168.054	35
169.062	383
169.131	1
169.186	1
170.067	34
171.047	6
171.077	2
172.049	8
173.058	53
174.061	20
175.073	32
176.074	2
177.055	2
178.025	11
179.044	13
180.054	3
181.062	13
182.068	3
183.038	63
184.05	10
185.057	34
186.062	7
187.069	75
188.044	8
188.073	2
191.03	29
195.023	1
197.057	393
198.061	76
199.069	8
200.043	109
201.051	59
202.053	12
203.03	16
207.04	4
209.046	8
211.038	25
212.051	2
213.053	111
214.056	43
215.067	688
216.068	94
217.054	6
217.077	1
219.064	7
223.037	1
224.043	15
225.051	107
226.058	69
227.067	24
228.038	55
229.045	37
230.059	1
235.036	13
236.032	1
241.046	34
242.054	82
243.062	477
244.066	74
245.063	1
247.056	2
252.036	8
253.046	445
254.048	65
269.042	6
270.044	1
271.056	446
272.059	71
272.122	2
284.025	1
285.029	1

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 10
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005722; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 29
129.053	2
153.016	2
255.083	1
273.071	999
274.074	102
275.077	2
281.06	4
297.066	2
309.112	4
315.08	30
316.084	3
339.079	8
381.089	1
383.105	13
384.11	1
399.102	2
401.116	22
402.119	2
417.111	23
418.115	3
419.127	59
420.13	9
435.121	76
436.125	11
443.125	1
459.121	1
461.136	1
545.155	1
581.177	6

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 15
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005723; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 29
129.053	2
153.017	15
171.027	1
195.026	2
263.05	2
273.071	999
274.074	110
275.076	3
281.061	5
285.072	3
297.066	6
315.081	28
316.084	3
339.079	15
340.083	1
365.094	1
369.09	1
381.09	3
383.105	18
384.11	1
399.101	5
401.116	11
402.12	1
417.112	15
418.114	2
419.126	15
420.13	1
435.122	29
436.125	4

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 20
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005724; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 32
129.053	1
147.044	3
153.016	55
154.02	1
171.026	5
179.031	2
195.026	7
219.026	3
231.061	1
245.041	1
261.034	1
263.051	9
273.072	999
274.075	111
275.077	3
281.061	4
285.071	8
297.067	8
315.082	21
316.085	2
339.081	19
340.084	2
351.082	2
365.096	3
369.093	1
381.091	3
383.107	9
399.103	4
401.116	3
417.111	5
419.127	3
435.123	5

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 25
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005725; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 30
147.042	16
153.016	142
154.02	6
171.027	17
179.032	4
195.026	16
219.025	12
231.06	3
245.041	4
261.035	6
263.052	15
264.053	1
273.072	999
274.075	123
275.077	3
279.046	2
281.062	3
285.071	12
297.068	10
315.082	13
316.087	1
339.081	17
340.087	1
351.081	4
363.079	1
365.096	4
381.091	2
383.109	3
399.104	2
417.115	1

NAME: Naringin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.186486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 30
FORMULA: C27H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005726; INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N; PUBCHEM CID;
Comment: PrecursorMz=581.186486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 33
147.042	45
148.046	2
153.016	288
154.02	16
165.016	2
171.026	32
172.031	1
179.031	8
195.026	27
219.025	23
220.028	1
231.054	8
243.025	1
245.041	11
249.036	2
255.062	2
261.035	10
263.05	18
264.055	1
273.071	999
274.075	128
275.078	3
279.046	3
281.061	1
285.071	13
286.075	1
297.069	11
315.081	6
339.082	12
340.085	1
351.079	4
365.097	2
381.092	1

NAME: Xanthohumol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 355.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 10
FORMULA: C21H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005727; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 11
179.031	205
180.035	11
197.042	14
235.093	16
236.097	1
257.076	7
299.086	999
300.09	139
301.092	3
355.148	166
356.151	31

NAME: Xanthohumol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 355.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 15
FORMULA: C21H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005728; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 14
179.031	999
180.035	62
181.037	1
197.041	66
198.044	4
235.093	21
236.097	1
257.076	40
258.08	4
299.086	463
300.089	69
301.093	1
355.148	18
356.151	3

NAME: Xanthohumol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 355.153996
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 20
FORMULA: C21H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005729; INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.153996, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 10
151.037	3
179.031	999
180.035	68
197.042	64
198.045	3
235.092	7
257.076	35
258.08	3
299.087	33
300.089	4

NAME: Rotenone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 395.148916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 10
FORMULA: C23H22O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005741; INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N; PUBCHEM CID;
Comment: PrecursorMz=395.148916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 11
167.068	1
192.075	6
203.067	4
213.087	20
214.091	1
241.081	12
367.148	13
368.15	2
395.142	999
396.146	189
397.149	7

NAME: Rotenone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 395.148916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 15
FORMULA: C23H22O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005742; INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N; PUBCHEM CID;
Comment: PrecursorMz=395.148916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 32
139.073	5
167.068	25
168.073	1
175.072	1
179.067	23
189.088	19
190.092	1
191.068	12
192.075	75
193.082	13
195.073	3
203.067	54
204.07	4
213.088	185
214.091	18
215.096	1
217.082	1
219.061	5
220.07	7
221.115	1
229.083	1
241.082	88
242.086	9
299.086	1
312.093	1
327.08	4
367.148	71
368.153	11
377.133	7
395.142	999
396.146	200
397.15	8

NAME: Rotenone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 395.148916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 20
FORMULA: C23H22O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005743; INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N; PUBCHEM CID;
Comment: PrecursorMz=395.148916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 116
124.049	6
133.06	3
135.042	15
136.05	3
137.059	3
139.074	81
140.074	4
145.063	1
147.043	2
147.077	19
148.049	1
149.02	1
150.062	1
151.074	13
153.052	3
155.069	7
159.043	2
161.032	1
161.056	17
162.065	16
163.068	4
165.089	5
167.068	169
168.073	8
169.062	1
171.074	7
175.041	1
175.073	11
176.043	4
177.052	13
178.06	12
179.068	175
180.073	11
181.051	4
183.065	1
185.06	1
185.09	4
189.088	121
190.093	12
191.067	116
192.076	559
193.081	115
194.085	7
195.076	54
196.081	4
197.054	1
198.066	23
199.068	5
201.087	5
203.067	353
204.07	35
205.044	1
207.066	2
207.098	1
211.075	3
213.088	999
214.091	122
215.076	3
215.101	9
217.085	5
218.091	1
219.062	35
220.07	54
221.078	3
221.111	10
223.072	14
226.065	3
227.067	5
229.082	20
230.082	2
233.111	3
241.082	363
241.178	1
242.086	41
243.104	1
245.11	4
257.113	3
259.094	2
299.087	7
307.123	2
309.068	4
311.088	9
312.095	17
313.097	3
317.111	1
321.108	6
327.081	25
328.084	3
335.124	14
336.129	12
337.088	1
337.131	4
339.149	4
340.155	1
346.114	1
349.128	8
350.136	1
351.119	1
352.127	6
353.116	2
359.128	1
362.113	1
363.121	2
364.123	13
365.132	14
366.137	3
367.148	158
367.269	1
368.15	35
377.133	50
378.137	7
380.121	5
395.143	773
395.321	2
396.147	167
397.152	7

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 10
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005744; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; PUBCHEM CID;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
397.205	5
609.272	999
610.275	249
611.277	11

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 15
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005761; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; PUBCHEM CID;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 9
195.063	4
365.179	1
397.207	39
398.209	5
448.191	2
577.247	1
609.273	999
610.276	254
611.278	11

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 20
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005762; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; PUBCHEM CID;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 23
174.089	8
195.062	51
196.066	2
215.115	1
224.125	2
236.125	9
336.154	1
365.18	16
366.179	2
368.174	4
380.182	1
397.207	239
398.21	41
413.203	1
434.176	1
436.191	8
448.19	27
449.194	3
577.246	10
578.249	2
609.273	999
610.276	255
611.279	12

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 25
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005763; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; PUBCHEM CID;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 75
148.075	2
152.045	1
160.074	1
174.089	104
175.092	6
176.103	2
188.106	4
192.1	12
195.063	338
196.066	24
200.104	4
204.1	5
212.103	1
214.105	2
215.115	16
216.115	1
222.109	4
224.125	41
225.127	2
227.115	1
228.123	1
229.13	3
236.125	95
237.128	9
238.126	2
242.134	2
253.129	1
254.135	4
276.135	1
281.161	1
287.136	1
288.135	3
290.118	1
304.128	2
316.13	1
322.139	8
333.155	8
334.144	4
336.156	27
337.161	5
348.154	17
349.156	2
354.164	7
365.181	124
366.18	24
368.174	36
369.178	7
379.199	1
380.181	14
381.182	2
386.192	2
397.207	999
398.21	174
399.211	6
402.149	2
404.166	2
413.202	10
414.204	2
422.176	1
434.175	16
435.176	2
436.191	56
437.196	7
448.192	222
449.194	39
450.201	1
559.237	1
577.247	35
578.248	8
580.248	1
591.262	2
592.252	2
609.274	931
610.277	242
611.281	10

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.280656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 30
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005764; INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N; PUBCHEM CID;
Comment: PrecursorMz=609.280656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 143
130.063	1
131.072	2
139.074	3
143.071	2
144.079	1
148.074	8
152.045	5
159.067	7
160.075	9
161.079	1
162.089	3
167.07	5
172.075	1
174.09	307
175.091	25
176.105	8
178.085	3
185.078	2
186.09	4
187.085	1
188.105	14
189.104	1
190.085	4
192.1	44
193.097	4
195.063	685
196.067	48
198.091	1
199.094	1
200.105	15
201.102	3
204.1	16
205.101	1
207.101	1
210.1	3
211.094	1
212.104	6
213.1	1
214.109	8
215.115	28
216.118	3
222.11	11
224.125	98
225.127	8
226.118	4
227.117	7
228.123	5
229.13	10
236.125	236
237.127	24
238.122	11
239.125	1
242.13	5
248.108	3
249.109	2
250.12	5
251.122	2
252.129	4
253.131	10
254.135	10
255.12	2
262.119	5
263.125	1
264.132	3
265.13	4
266.136	2
267.142	4
274.126	3
275.126	2
276.134	12
277.139	2
279.144	2
281.159	4
284.126	2
286.136	2
287.137	2
288.135	12
289.141	5
290.117	8
291.134	1
294.141	1
302.116	1
304.129	13
305.157	7
306.16	4
308.147	4
309.138	2
310.139	1
316.13	8
320.153	1
322.142	19
323.144	2
324.154	1
333.155	24
334.147	10
336.155	83
337.163	17
338.173	2
339.164	1
340.152	2
341.181	1
347.173	3
348.156	42
349.157	6
350.159	2
353.125	1
354.165	12
355.171	1
365.182	253
366.182	50
367.184	3
368.175	62
369.181	11
379.197	4
380.182	24
381.181	7
382.181	3
386.191	3
395.192	2
397.208	999
398.211	176
399.209	5
402.151	6
404.165	6
413.203	13
414.206	2
416.166	3
434.177	26
435.18	4
436.192	65
437.195	11
448.192	356
449.196	62
450.202	2
559.235	2
560.229	1
577.249	32
578.253	9
591.264	1
592.254	2
609.275	282
610.279	81
611.281	2

NAME: Harmane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005765; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
182.081	1
183.089	999
184.092	97

NAME: Harmane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005781; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 8
115.052	6
142.063	9
156.078	1
167.062	1
168.066	12
182.082	8
183.089	999
184.092	92

NAME: Harmane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005782; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 20
115.052	54
116.054	4
128.058	2
129.068	5
140.048	3
141.054	3
142.062	46
143.066	3
154.062	3
155.07	4
156.078	9
166.062	4
167.062	12
168.065	72
169.068	5
181.074	4
182.081	52
183.089	999
184.092	100
185.071	4

NAME: Harmane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005783; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 27
114.044	1
115.052	325
116.055	30
117.056	1
127.052	1
128.059	21
129.067	26
130.068	4
139.054	2
140.048	39
141.055	33
142.063	116
143.068	13
145.064	3
154.063	28
155.071	15
156.079	31
157.08	2
166.063	15
167.062	47
168.066	273
169.069	25
181.074	43
182.082	217
183.089	999
184.092	112
185.069	12

NAME: Harmane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.091676
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H10N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005784; INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=183.091676, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 35
113.038	4
114.045	13
115.053	999
116.055	90
117.057	10
126.045	1
127.052	22
128.059	100
129.066	54
130.068	8
139.051	17
140.048	214
141.055	215
142.062	176
143.068	24
145.062	17
146.062	5
153.056	2
154.063	185
155.069	71
156.078	49
157.082	4
165.051	2
166.06	31
167.062	101
168.066	574
169.069	65
179.065	1
180.062	2
181.074	224
182.081	446
182.171	1
183.089	740
184.093	85
185.069	19

NAME: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005785; INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=162.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 12
116.048	103
117.055	102
118.063	767
119.067	69
134.06	6
144.043	843
145.046	77
146.049	2
161.045	1
162.053	999
163.057	76
164.058	1

NAME: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005786; INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=162.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 11
116.047	390
117.055	209
118.063	618
119.067	52
134.058	9
144.042	999
144.12	1
145.046	94
146.047	3
162.052	337
163.055	30

NAME: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.054956
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005787; INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=162.054956, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 11
115.04	2
116.048	821
117.055	638
118.063	525
119.068	46
132.042	4
134.056	8
144.042	999
145.045	110
162.052	124
163.057	14

NAME: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.139016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 10
FORMULA: C15H18N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005788; INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N; PUBCHEM CID;
Comment: PrecursorMz=275.139016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 11
118.084	6
130.063	537
131.066	34
158.059	4
229.13	999
230.133	115
231.136	1
257.124	60
258.126	6
275.134	283
276.137	37

NAME: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.139016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 15
FORMULA: C15H18N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005789; INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N; PUBCHEM CID;
Comment: PrecursorMz=275.139016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 9
118.086	2
128.048	3
130.064	999
131.066	67
146.058	2
158.059	5
229.131	179
230.134	19
275.137	5

NAME: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.139016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 20
FORMULA: C15H18N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005790; INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N; PUBCHEM CID;
Comment: PrecursorMz=275.139016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
128.048	8
130.064	999
131.067	63
146.058	2
158.059	2
229.132	9

NAME: Erythromycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 734.468516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 10
FORMULA: C37H67NO13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005801; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; PUBCHEM CID;
Comment: PrecursorMz=734.468516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 21
158.116	14
316.208	8
522.338	21
523.341	4
540.348	16
541.352	3
558.359	54
559.362	13
560.363	1
576.37	220
577.373	57
578.375	7
698.44	6
699.444	1
716.451	31
717.454	10
718.456	1
734.463	999
735.465	369
736.468	62
737.47	2

NAME: Erythromycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 734.468516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 15
FORMULA: C37H67NO13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005802; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; PUBCHEM CID;
Comment: PrecursorMz=734.468516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 32
158.117	134
159.119	8
316.209	57
317.211	8
325.198	1
365.229	4
383.239	7
408.27	1
482.307	2
500.317	3
522.337	100
523.341	27
524.344	3
540.348	77
541.351	20
542.356	2
558.359	222
559.362	61
560.365	8
576.37	999
577.373	271
578.375	36
698.441	20
699.445	7
702.436	1
716.451	57
717.455	21
718.456	3
734.462	572
735.465	209
736.468	37
737.471	1

NAME: Erythromycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 734.468516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 20
FORMULA: C37H67NO13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005803; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; PUBCHEM CID;
Comment: PrecursorMz=734.468516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 43
116.106	2
127.074	2
158.117	397
159.119	27
176.127	1
233.151	2
284.182	2
307.187	1
316.209	54
317.212	7
325.198	7
342.224	4
347.219	2
365.229	11
366.233	1
383.239	12
384.243	1
408.271	9
409.273	1
464.296	5
482.307	5
500.318	7
501.321	1
522.338	133
523.341	36
524.344	4
540.349	101
541.352	27
542.356	3
558.36	208
559.362	61
560.365	8
576.37	999
577.374	278
578.376	38
579.379	1
698.441	10
699.445	3
716.452	18
717.456	6
734.463	100
735.466	36
736.468	6

NAME: Erythromycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 734.468516
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 30
FORMULA: C37H67NO13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005804; INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N; PUBCHEM CID;
Comment: PrecursorMz=734.468516, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 42
116.071	5
116.105	7
123.079	6
127.074	4
158.116	999
159.119	81
160.121	3
176.126	5
233.151	42
234.154	4
251.161	1
272.182	4
284.182	1
286.199	2
289.176	9
307.187	8
316.209	2
325.197	7
342.224	16
343.226	2
347.218	4
365.228	11
366.231	1
383.238	5
408.269	28
409.273	6
444.291	1
464.295	11
465.299	2
482.306	3
500.315	2
522.337	44
523.34	12
540.348	29
541.35	8
558.358	44
559.361	13
560.363	1
576.368	153
577.372	46
578.373	6
734.459	1

NAME: Rifampicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 823.412396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
INCHI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
INCHIKEY: InChIKey=FZYOVNIOYYPUPY-ZTWDQPHTSA-N
COLLISIONENERGY: 10
FORMULA: C43H58N4O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005805; INCHIKEY FZYOVNIOYYPUPY-ZTWDQPHTSA-N; PUBCHEM CID;
Comment: PrecursorMz=823.412396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 29
179.104	2
289.175	1
297.181	6
315.192	6
333.2	5
375.215	1
397.146	11
398.152	2
399.162	26
400.163	3
437.142	1
519.217	1
789.361	19
790.366	8
791.377	440
791.787	1
792.38	177
793.384	34
794.38	1
821.387	58
822.393	35
822.752	1
823.404	999
823.592	5
824.173	1
824.407	455
825.408	98
825.595	1
826.41	8

NAME: Rifampicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 823.412396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
INCHI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
INCHIKEY: InChIKey=FZYOVNIOYYPUPY-ZTWDQPHTSA-N
COLLISIONENERGY: 15
FORMULA: C43H58N4O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005806; INCHIKEY FZYOVNIOYYPUPY-ZTWDQPHTSA-N; PUBCHEM CID;
Comment: PrecursorMz=823.412396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 64
123.079	1
137.095	1
147.115	1
151.073	16
153.09	1
155.107	1
161.095	2
163.11	11
165.125	1
175.109	1
177.124	1
179.105	19
191.106	6
193.12	1
201.123	2
209.117	12
219.136	5
231.135	2
237.142	1
249.144	2
251.174	2
253.156	1
259.162	1
261.171	2
269.187	7
271.165	9
279.171	10
287.2	2
289.176	14
290.181	2
297.18	42
298.184	5
315.192	54
316.195	8
333.202	39
334.204	5
375.212	17
376.215	3
380.122	1
397.146	35
398.151	13
399.162	187
400.164	35
401.167	3
415.159	1
437.141	4
519.217	5
520.222	1
667.29	2
731.356	4
732.362	1
789.362	36
790.364	20
791.377	999
792.38	426
793.383	91
793.536	1
794.385	7
821.387	21
822.391	13
823.403	288
824.407	133
825.406	31
826.409	1

NAME: Rifampicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 823.412396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
INCHI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
INCHIKEY: InChIKey=FZYOVNIOYYPUPY-ZTWDQPHTSA-N
COLLISIONENERGY: 20
FORMULA: C43H58N4O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005807; INCHIKEY FZYOVNIOYYPUPY-ZTWDQPHTSA-N; PUBCHEM CID;
Comment: PrecursorMz=823.412396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 172
119.083	3
121.1	4
123.079	13
125.096	4
133.099	6
135.08	10
135.113	3
137.094	20
138.097	1
139.074	5
145.099	9
147.115	16
149.129	3
151.074	139
152.077	11
153.089	18
155.104	12
157.098	4
159.114	16
160.117	1
161.094	23
162.1	2
163.11	81
164.113	7
165.124	17
167.068	1
169.087	1
171.113	3
173.097	22
174.101	1
175.111	25
176.115	2
177.123	16
178.129	1
179.104	147
180.108	14
181.118	8
183.132	6
185.127	7
187.121	1
187.142	2
189.091	3
191.104	68
192.107	6
193.12	21
194.125	1
195.129	3
197.128	1
198.138	1
199.143	5
200.152	2
201.125	22
202.127	2
203.138	12
205.122	3
207.101	3
209.115	90
210.118	9
211.126	7
213.126	8
215.14	7
217.132	10
219.135	48
220.137	7
221.135	8
222.145	1
223.138	5
225.158	6
227.136	7
229.126	1
231.135	30
232.139	2
233.148	7
235.132	8
236.137	1
237.141	17
238.148	1
239.14	6
241.156	6
241.183	1
243.169	8
244.172	1
245.151	2
247.135	2
249.145	13
250.143	2
251.175	18
252.178	2
253.154	15
254.157	2
255.155	8
256.163	1
257.15	5
259.167	8
261.171	16
262.176	2
264.146	1
265.143	1
267.17	1
269.186	50
270.19	8
271.166	50
272.169	8
273.178	5
277.176	6
279.17	75
280.172	13
281.171	9
285.181	5
287.197	31
288.201	5
289.175	77
290.179	13
297.047	1
297.18	253
298.184	42
299.062	6
299.187	4
303.19	1
315.191	301
316.195	57
317.198	5
333.202	179
334.205	34
335.207	2
347.215	2
349.196	2
357.201	7
375.212	88
376.213	20
377.217	1
379.133	1
380.12	9
393.221	5
397.145	134
398.15	60
399.161	999
400.164	193
401.166	20
415.153	5
419.118	1
437.14	9
438.144	2
452.305	2
519.218	10
520.218	3
521.234	2
523.172	4
541.188	2
549.231	1
667.289	8
668.289	3
676.267	2
711.325	1
729.341	2
731.353	12
732.358	4
773.364	2
774.374	1
789.359	30
790.364	18
791.375	866
792.102	1
792.379	382
792.729	1
793.381	82
794.388	5
821.387	3
822.394	2
823.403	33
824.405	15
825.39	4

NAME: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 239.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)O
INCHI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIKEY: InChIKey=YTFVRYKNXDADBI-SNAWJCMRSA-N
COLLISIONENERGY: 10
FORMULA: C12H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005821; INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N; PUBCHEM CID;
Comment: PrecursorMz=239.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 28
147.042	1
162.065	5
163.07	4
167.068	1
169.083	5
177.052	2
178.06	5
179.067	3
180.075	1
189.052	4
190.06	52
191.035	21
192.038	2
193.083	41
194.087	2
195.099	4
197.078	12
205.047	1
206.054	57
207.06	9
208.07	30
209.075	4
221.078	999
222.081	91
223.08	3
224.064	5
239.088	115
240.091	10

NAME: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 239.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)O
INCHI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIKEY: InChIKey=YTFVRYKNXDADBI-SNAWJCMRSA-N
COLLISIONENERGY: 15
FORMULA: C12H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005822; INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N; PUBCHEM CID;
Comment: PrecursorMz=239.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 65
118.039	1
119.047	2
121.064	2
130.04	6
131.047	6
132.055	5
133.062	11
134.069	2
135.042	15
136.048	3
137.058	1
138.066	8
139.073	3
144.055	1
145.029	1
146.036	3
147.042	56
148.049	22
149.058	24
150.065	15
151.073	5
154.06	12
158.035	1
159.042	3
160.05	15
161.058	25
162.066	110
163.04	95
164.047	10
164.073	3
165.058	6
165.083	6
167.068	23
168.071	1
169.084	42
170.088	2
174.029	14
175.037	50
176.045	43
177.053	61
178.06	142
179.067	30
180.075	15
188.045	8
189.052	34
190.06	469
191.034	293
192.038	34
193.084	297
194.087	29
195.098	9
197.079	24
198.082	1
205.047	17
206.055	399
207.06	47
208.071	146
209.074	21
221.078	999
222.082	102
223.076	4
224.065	24
225.068	1
239.088	44
240.092	3

NAME: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 239.091396
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)O
INCHI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIKEY: InChIKey=YTFVRYKNXDADBI-SNAWJCMRSA-N
COLLISIONENERGY: 20
FORMULA: C12H14O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005823; INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N; PUBCHEM CID;
Comment: PrecursorMz=239.091396, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 85
107.047	2
115.052	4
117.032	3
118.04	18
119.048	38
120.053	8
121.063	43
122.069	8
123.043	10
124.051	3
125.058	2
129.033	6
130.04	83
131.047	82
132.055	75
133.03	67
133.06	67
134.036	6
134.068	20
135.042	217
136.048	27
137.058	19
138.066	64
139.072	21
142.038	1
144.055	9
145.027	27
146.035	38
147.042	505
148.049	151
149.058	180
150.065	82
151.073	22
152.048	8
153.054	3
154.061	57
155.063	2
158.035	15
159.042	28
160.05	125
161.057	161
162.066	476
163.038	999
164.043	92
164.08	1
165.054	58
166.058	6
167.068	52
168.073	5
169.084	84
170.035	1
170.086	6
172.049	3
173.021	12
174.03	48
175.037	386
176.044	183
177.053	289
178.06	606
179.066	116
180.075	25
181.05	9
182.056	7
187.038	8
188.045	43
189.053	53
190.061	894
191.033	860
192.037	102
193.083	491
194.087	59
195.094	4
197.079	14
205.047	82
206.055	599
207.06	78
208.071	234
209.065	29
210.067	1
221.078	361
222.082	42
223.069	2
224.066	25
225.068	2
239.09	7

NAME: Cinchonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-QHQSXHFQSA-N
COLLISIONENERGY: 10
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005841; INCHIKEY KMPWYEUPVWOPIM-QHQSXHFQSA-N; PUBCHEM CID;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
277.166	16
278.17	1
295.176	999
296.18	150
297.183	1

NAME: Cinchonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-QHQSXHFQSA-N
COLLISIONENERGY: 15
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005842; INCHIKEY KMPWYEUPVWOPIM-QHQSXHFQSA-N; PUBCHEM CID;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 12
130.063	2
166.12	1
223.12	2
234.124	4
235.123	2
236.132	1
248.139	2
252.136	1
277.166	86
278.169	11
295.176	999
296.179	142

NAME: Cinchonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-QHQSXHFQSA-N
COLLISIONENERGY: 20
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005843; INCHIKEY KMPWYEUPVWOPIM-QHQSXHFQSA-N; PUBCHEM CID;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 60
130.063	18
132.078	1
134.094	4
136.108	4
138.126	1
142.063	6
143.069	4
144.078	5
154.063	8
156.079	11
159.067	1
166.063	1
166.12	8
167.07	1
168.078	15
169.077	5
170.091	1
172.075	3
180.078	5
181.076	1
183.089	2
184.075	1
194.093	2
195.094	1
196.108	4
197.104	7
204.077	1
206.093	4
207.096	2
208.108	5
209.107	3
210.118	1
218.094	2
219.098	3
220.108	5
221.106	5
222.117	10
223.119	17
224.131	4
232.107	3
233.11	1
234.124	24
235.121	19
236.132	16
237.134	1
238.151	1
246.124	4
247.125	1
248.139	15
249.137	6
250.149	1
252.133	7
266.151	4
267.178	3
275.151	1
277.165	279
278.168	44
295.175	999
296.179	149
297.183	1

NAME: Cinchonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.180486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-QHQSXHFQSA-N
COLLISIONENERGY: 30
FORMULA: C19H22N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005844; INCHIKEY KMPWYEUPVWOPIM-QHQSXHFQSA-N; PUBCHEM CID;
Comment: PrecursorMz=295.180486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 176
104.023	1
115.052	49
116.058	2
117.052	11
117.068	5
118.064	12
119.069	2
120.078	34
121.086	5
122.094	15
123.095	2
124.109	16
124.122	4
127.052	1
128.048	119
129.038	1
129.058	53
130.063	727
130.123	1
131.065	63
132.079	42
133.047	5
133.087	2
134.094	150
135.1	31
136.111	71
137.114	3
138.124	18
139.027	1
140.051	16
141.055	3
142.012	1
142.063	525
143.07	330
144.077	197
145.057	2
145.081	15
146.06	17
146.087	5
148.106	3
152.06	4
152.104	1
153.07	2
154.063	376
154.091	1
155.069	123
156.047	1
156.078	529
157.08	64
158.058	68
158.114	3
159.066	124
159.459	1
160.071	13
165.072	4
166.064	138
166.12	62
166.217	1
167.071	407
167.134	2
168.078	644
168.181	2
169.078	171
170.062	19
170.089	51
171.089	31
172.075	160
172.101	1
173.081	9
179.073	21
180.079	278
181.078	205
181.764	1
182.088	142
183.086	96
183.107	2
184.074	169
184.12	2
185.08	19
185.111	4
186.093	8
191.073	31
192.078	68
192.753	1
193.085	84
194.092	168
195.094	94
196.106	133
197.104	91
198.09	7
198.117	2
200.095	1
203.068	9
204.078	217
204.145	2
205.085	107
206.091	234
207.094	130
208.106	135
209.106	109
210.112	49
211.113	14
212.104	15
213.098	1
214.118	22
215.083	2
216.077	18
217.087	89
218.091	221
218.16	2
219.096	193
220.104	212
221.105	300
221.175	3
221.205	1
221.237	1
222.114	265
222.186	1
222.984	1
223.118	220
224.13	58
224.155	1
225.142	5
229.612	1
230.094	32
231.099	38
232.107	136
233.109	117
233.223	2
234.123	328
235.12	520
235.223	5
236.129	200
236.896	1
237.134	25
238.151	36
238.218	1
239.018	1
239.139	2
240.138	7
244.109	28
245.111	10
246.124	47
247.121	73
248.136	163
249.138	81
250.142	21
251.149	3
251.915	2
252.133	65
252.912	1
253.14	6
258.118	1
260.132	7
261.133	32
262.14	15
263.149	4
265.167	12
266.118	1
266.151	49
267.168	15
271.562	1
275.149	24
276.156	4
277.165	999
278.066	1
278.168	156
278.231	1
295.176	987
295.4	1
295.51	2
296.178	177
296.345	1
296.812	1
423.405	1
548.796	1

NAME: Kinetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.087986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C10H9N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005861; INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=216.087986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
136.06	6
148.061	211
149.062	12
173.068	13
188.091	40
189.094	2
198.076	2
216.086	999
217.089	95
218.091	2

NAME: Kinetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.087986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H9N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005862; INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=216.087986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 25
119.034	10
121.05	7
135.066	6
136.06	103
137.059	5
146.054	1
147.066	2
148.06	999
149.062	74
159.063	1
160.062	1
161.08	8
162.076	6
171.065	19
172.063	4
173.068	126
174.07	14
188.091	304
189.093	32
198.075	24
199.067	3
201.061	3
216.086	950
217.088	107
218.094	1

NAME: Kinetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.087986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H9N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005863; INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=216.087986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 30
119.035	57
120.041	3
121.049	37
134.065	1
135.065	31
136.06	157
137.061	9
144.052	5
145.048	2
146.055	8
147.066	7
148.06	999
148.131	1
149.062	66
159.067	4
160.066	3
161.08	21
162.078	12
171.065	58
172.061	24
173.067	146
174.071	20
188.091	209
189.095	20
197.067	1
198.076	23
199.071	2
201.063	2
216.086	112
217.088	15

NAME: Laudanosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.201286
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
INCHI: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
INCHIKEY: InChIKey=KGPAYJZAMGEDIQ-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H27NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005864; INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=358.201286, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 9
189.089	2
206.115	198
207.119	17
315.154	3
327.155	23
328.158	2
358.197	999
359.2	159
360.202	3

NAME: Laudanosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.201286
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
INCHI: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
INCHIKEY: InChIKey=KGPAYJZAMGEDIQ-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C21H27NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005881; INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=358.201286, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 27
151.074	26
165.089	11
174.067	3
189.089	62
190.09	8
191.096	2
206.115	999
207.118	94
255.133	2
264.111	1
283.128	4
284.135	1
295.128	7
296.137	20
297.14	4
300.134	1
312.132	6
315.154	37
316.159	4
326.17	1
327.155	225
328.159	37
329.17	9
341.171	1
358.197	903
359.2	154
360.203	3

NAME: Laudanosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.201286
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
INCHI: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
INCHIKEY: InChIKey=KGPAYJZAMGEDIQ-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H27NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005882; INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=358.201286, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 58
136.051	2
150.065	3
151.074	117
152.077	7
158.071	8
159.077	2
163.074	1
165.089	44
166.093	2
174.066	20
175.074	2
177.088	5
188.102	2
189.089	196
190.09	22
191.094	9
192.099	5
193.107	1
203.103	2
206.115	999
207.118	97
208.121	1
220.131	2
223.108	1
224.117	2
240.112	1
252.111	2
253.118	1
255.134	9
264.111	5
265.115	2
266.123	1
268.106	5
269.12	2
280.107	2
281.113	9
282.118	1
283.129	10
284.137	9
285.132	1
295.129	13
296.137	78
297.137	14
298.126	2
299.126	3
300.132	8
301.139	3
312.132	28
313.135	4
315.155	38
316.158	4
326.164	1
327.155	218
328.159	37
329.169	8
343.173	2
358.197	211
359.2	37

NAME: Chelidonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 354.133596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
INCHI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3
INCHIKEY: InChIKey=GHKISGDRQRSCII-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C20H19NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005901; INCHIKEY GHKISGDRQRSCII-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=354.133596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 13
247.072	4
275.067	49
276.07	5
295.093	7
305.077	72
306.081	9
323.087	63
324.091	8
336.12	12
337.122	1
354.13	999
355.133	160
356.134	2

NAME: Chelidonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 354.133596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
INCHI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3
INCHIKEY: InChIKey=GHKISGDRQRSCII-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C20H19NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005902; INCHIKEY GHKISGDRQRSCII-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=354.133596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 32
135.042	9
161.058	3
163.037	6
176.069	1
188.068	1
217.064	3
235.073	1
237.088	2
245.057	2
247.072	58
248.077	5
263.068	1
265.082	13
266.084	1
275.067	553
276.07	76
277.077	2
279.062	1
293.077	19
294.081	1
295.093	70
296.096	9
305.077	410
306.081	64
307.091	6
323.088	366
324.091	54
336.119	86
337.123	13
354.13	999
355.133	165
356.137	3

NAME: Chelidonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 354.133596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
INCHI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3
INCHIKEY: InChIKey=GHKISGDRQRSCII-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C20H19NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005903; INCHIKEY GHKISGDRQRSCII-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=354.133596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 38
135.042	21
159.042	1
161.058	8
163.037	16
173.057	3
176.068	4
188.068	8
189.068	1
207.078	1
217.062	10
235.073	7
237.087	12
245.056	11
246.06	1
247.072	170
248.075	22
249.087	1
263.067	5
265.082	36
266.083	4
267.062	2
275.066	999
276.07	147
277.077	4
279.06	2
293.077	34
294.081	4
295.092	84
296.095	11
305.076	228
306.08	38
307.092	6
323.087	191
324.09	31
336.118	77
337.122	11
354.129	158
355.132	27

NAME: Chelidonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 354.133596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
INCHI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3
INCHIKEY: InChIKey=GHKISGDRQRSCII-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H19NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005904; INCHIKEY GHKISGDRQRSCII-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=354.133596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 58
131.047	2
135.042	25
143.047	2
146.059	1
149.055	1
159.042	6
161.058	8
163.037	29
173.055	3
176.067	5
179.082	4
187.04	2
188.068	28
189.067	52
190.071	6
191.083	3
205.062	5
207.078	20
208.082	1
209.059	1
217.061	151
218.065	20
219.076	17
220.079	1
222.064	2
233.055	2
235.071	48
236.074	5
237.087	60
238.091	7
245.055	42
246.062	14
247.071	657
248.075	91
249.085	7
250.063	2
251.065	1
263.067	14
264.071	2
265.082	67
266.083	9
275.066	999
276.069	152
277.078	8
278.056	4
279.062	2
280.066	2
293.076	21
294.081	2
295.091	24
296.097	3
305.076	14
306.088	3
320.087	1
323.086	7
334.105	1
336.118	11
337.122	1

NAME: S,R-Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.154726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 10
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005905; INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N; PUBCHEM CID;
Comment: PrecursorMz=414.154726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 8
220.095	128
221.097	10
353.098	15
365.097	5
396.14	1
414.151	999
415.154	176
416.157	8

NAME: S,R-Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.154726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 15
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005906; INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N; PUBCHEM CID;
Comment: PrecursorMz=414.154726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 34
179.068	12
205.07	6
206.078	8
218.079	2
219.087	3
220.095	836
221.098	77
222.1	1
248.088	7
323.087	5
324.095	8
325.102	2
327.12	1
334.08	3
335.087	4
339.118	1
350.075	8
351.083	1
352.091	6
353.098	166
354.101	24
355.113	4
365.097	59
366.101	9
367.111	1
371.108	5
378.13	3
381.116	5
383.109	8
396.14	18
397.143	2
414.151	999
415.154	179
416.157	8

NAME: S,R-Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.154726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 20
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005907; INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N; PUBCHEM CID;
Comment: PrecursorMz=414.154726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 68
179.068	28
180.072	2
205.071	18
206.078	26
207.08	1
218.079	7
219.085	10
220.094	999
221.098	105
222.1	2
248.089	14
249.089	1
277.08	1
280.071	1
291.061	1
292.069	3
293.073	1
295.091	6
296.098	1
297.104	1
305.076	2
306.061	1
307.087	7
308.093	4
309.091	1
310.079	2
312.094	3
313.102	1
320.066	2
321.073	4
322.079	10
323.087	42
324.093	22
325.101	17
326.103	1
327.116	4
332.063	1
334.079	17
335.086	14
336.091	3
337.1	4
338.085	5
339.114	4
341.097	2
349.099	1
350.074	38
351.079	8
352.091	17
353.097	383
354.1	62
355.111	13
356.121	1
365.097	101
366.099	20
367.111	4
368.138	1
371.107	5
378.128	7
379.123	1
381.116	17
382.119	2
383.107	11
384.113	1
396.139	22
397.142	3
414.149	217
415.153	44
416.156	1

NAME: S,R-Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.154726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 30
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005908; INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N; PUBCHEM CID;
Comment: PrecursorMz=414.154726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 133
121.064	2
149.059	2
165.053	5
175.063	1
177.055	2
179.068	33
180.071	2
188.052	1
189.056	3
190.077	1
191.064	6
193.048	7
203.057	4
204.063	16
205.071	164
206.078	105
207.08	11
209.074	1
217.058	2
218.077	27
219.085	30
220.094	999
221.097	110
222.083	3
223.072	3
224.078	3
231.076	1
233.058	4
234.064	9
235.072	11
236.077	6
237.064	6
238.077	2
239.096	2
245.055	1
246.064	6
247.071	8
248.084	17
249.071	12
250.063	7
251.068	13
252.074	16
253.081	6
254.091	3
260.061	1
261.055	6
262.059	20
263.066	35
264.074	31
265.07	22
266.086	9
267.092	17
268.086	2
269.108	4
274.059	12
275.065	16
276.074	17
277.076	26
278.068	9
279.065	27
280.069	95
281.076	33
282.083	11
283.078	2
285.1	1
288.072	1
289.051	5
290.055	13
291.062	30
292.07	42
293.073	39
294.083	20
295.09	125
296.095	28
297.094	10
298.08	2
302.053	12
303.06	11
304.069	17
305.075	40
306.054	42
307.061	80
308.066	49
309.072	41
310.079	62
311.082	12
312.093	17
313.099	8
317.048	2
318.06	1
319.056	27
320.066	23
321.072	34
322.08	95
323.086	252
324.092	70
325.102	97
326.105	17
327.111	6
328.11	1
332.064	16
333.071	7
334.079	55
335.07	30
336.079	10
337.072	30
338.077	72
339.083	12
340.092	4
341.095	3
348.083	3
349.084	6
350.075	89
351.078	22
352.097	31
353.097	267
354.101	48
355.111	8
356.105	1
362.096	2
363.105	5
364.108	3
365.097	36
366.094	46
367.099	9
368.09	2
378.13	1
380.107	2
381.116	20
382.121	3
383.11	3
396.137	2
414.149	3

NAME: Emetine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 481.306086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
INCHI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
INCHIKEY: InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N
COLLISIONENERGY: 10
FORMULA: C29H40N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005909; INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N; PUBCHEM CID;
Comment: PrecursorMz=481.306086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
246.146	1
480.297	1
481.3	999
482.303	213
483.307	7

NAME: Emetine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 481.306086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
INCHI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
INCHIKEY: InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N
COLLISIONENERGY: 15
FORMULA: C29H40N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005910; INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N; PUBCHEM CID;
Comment: PrecursorMz=481.306086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 9
246.145	7
274.176	6
464.274	8
465.275	1
479.289	1
480.294	1
481.3	999
482.303	216
483.306	6

NAME: Emetine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 481.306086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
INCHI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
INCHIKEY: InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N
COLLISIONENERGY: 20
FORMULA: C29H40N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005911; INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N; PUBCHEM CID;
Comment: PrecursorMz=481.306086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 19
192.1	2
194.116	2
206.115	1
220.132	2
246.146	58
247.149	5
257.149	2
272.161	6
274.176	43
275.181	4
288.192	2
300.191	3
464.275	49
465.279	10
479.287	4
480.292	2
481.301	999
482.304	222
483.308	6

NAME: Emetine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 481.306086
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
INCHI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
INCHIKEY: InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N
COLLISIONENERGY: 30
FORMULA: C29H40N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005912; INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N; PUBCHEM CID;
Comment: PrecursorMz=481.306086, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 108
146.071	1
147.069	3
150.065	5
151.074	7
160.085	7
161.083	3
162.088	13
163.093	2
164.081	2
165.089	73
166.093	2
174.068	1
176.078	9
177.088	49
178.092	4
179.103	39
180.105	1
188.079	1
189.088	9
190.086	10
191.102	45
192.099	64
193.108	7
194.115	102
195.117	8
201.088	12
202.103	3
203.102	19
204.101	12
205.107	24
206.115	49
207.117	5
214.119	7
215.107	5
216.103	4
217.117	7
218.116	14
219.128	2
220.131	49
221.131	4
222.144	2
226.132	11
228.107	7
229.117	6
230.116	38
231.125	21
232.13	6
233.14	1
240.132	2
241.128	1
242.128	11
243.132	8
244.13	40
245.146	16
246.145	999
247.148	120
248.157	7
256.134	11
257.149	45
258.146	36
259.156	11
260.162	3
269.151	1
270.146	17
271.157	6
272.161	147
273.166	28
274.176	527
275.18	68
276.191	4
283.163	1
284.159	10
285.168	7
286.176	50
287.181	7
288.192	37
289.196	4
298.175	6
300.191	40
301.196	5
302.208	3
303.203	4
406.221	1
418.231	1
420.241	5
422.235	1
432.248	3
433.247	1
434.229	11
435.241	3
436.243	32
437.251	9
438.26	1
448.241	19
449.259	9
450.264	1
451.255	6
452.271	5
462.26	9
463.257	1
464.274	232
465.276	65
466.277	4
479.286	27
480.293	8
481.3	684
482.303	168
483.306	5

NAME: Berberine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 336.12358
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C20H18NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005913; INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=336.12358, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 8
292.092	6
306.071	1
320.087	7
321.094	25
322.098	1
336.118	999
337.121	150
338.125	2

NAME: Berberine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 336.12358
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C20H18NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005914; INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=336.12358, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 13
278.077	2
292.093	39
293.096	4
304.093	7
305.099	1
306.072	15
307.076	1
320.088	43
321.096	167
322.099	24
336.119	999
337.123	160
338.124	3

NAME: Berberine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 336.12358
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C20H18NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005921; INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=336.12358, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 19
275.09	12
276.094	1
278.076	23
279.081	2
291.084	9
292.092	344
293.096	47
304.093	76
305.097	15
306.072	158
307.076	29
318.07	6
320.087	411
321.094	807
322.098	115
323.099	2
336.118	999
337.121	171
338.123	3

NAME: Berberine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 336.12358
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H18NO4+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005922; INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=336.12358, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 33
220.074	1
234.086	3
235.075	1
248.068	3
249.075	3
250.081	2
262.081	5
263.087	26
264.096	11
274.082	3
275.09	54
276.094	15
277.071	13
278.077	457
279.08	64
289.07	1
290.077	8
291.085	45
292.093	714
293.096	110
294.092	1
304.092	275
305.095	45
306.072	378
307.077	82
308.082	4
318.071	112
319.075	15
320.087	999
321.092	252
322.098	19
336.115	24
337.121	2

NAME: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.123036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C16H17NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005923; INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=288.123036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 14
123.042	13
143.048	5
161.058	33
162.063	2
164.069	172
165.072	12
225.088	1
235.072	1
253.083	9
271.093	277
272.096	34
288.119	999
289.123	131
290.125	3

NAME: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.123036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C16H17NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005924; INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=288.123036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 38
115.053	8
123.043	247
124.047	10
133.065	2
137.058	23
143.048	123
144.051	7
147.044	2
149.058	13
152.068	3
161.059	473
162.062	48
164.069	918
165.073	66
166.074	1
178.085	1
207.079	14
210.068	2
225.088	39
226.088	3
235.073	41
236.077	2
242.054	10
243.088	13
253.083	119
253.179	1
254.088	12
256.07	9
259.093	5
269.078	2
270.105	3
271.094	999
271.276	1
272.097	122
273.104	2
288.12	633
289.123	94
290.129	3

NAME: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.123036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C16H17NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005925; INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=288.123036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 62
115.053	28
116.058	1
119.048	2
123.043	556
124.046	32
131.048	6
133.064	15
135.042	2
137.059	53
143.048	376
144.052	30
147.044	5
148.061	1
149.056	26
152.069	3
160.054	1
161.059	625
161.14	1
162.063	72
163.068	1
164.069	999
165.072	62
166.075	2
178.078	2
179.084	19
183.078	1
189.065	1
197.06	1
197.095	3
201.084	1
207.078	72
208.082	7
210.065	19
211.071	3
213.088	3
214.06	1
217.063	5
218.074	1
223.075	2
224.077	1
225.088	124
226.091	13
234.068	1
235.072	97
236.076	9
238.058	8
241.084	1
242.054	33
243.068	7
243.095	4
251.065	2
253.083	180
254.086	24
256.07	48
257.075	3
259.095	3
269.076	6
270.085	2
271.093	314
272.097	38
288.12	57
289.125	4

NAME: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.123036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H17NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005926; INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=288.123036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 97
115.052	272
116.054	26
117.065	1
118.061	6
119.046	9
121.065	2
123.042	924
124.046	51
131.047	17
133.063	30
134.062	2
135.04	4
136.05	7
137.058	110
138.061	6
141.07	1
143.047	582
144.052	78
145.06	6
146.057	13
147.043	51
148.042	9
149.046	105
149.066	1
150.057	4
151.053	1
152.061	9
153.066	9
154.075	2
155.084	5
160.051	19
161.057	206
162.064	37
163.065	4
164.068	999
165.071	92
167.081	5
168.054	6
169.063	6
169.098	3
173.054	2
176.06	4
177.068	9
178.076	114
179.082	216
180.085	20
181.063	17
182.07	14
183.076	4
189.065	34
190.072	6
192.053	6
193.058	2
195.078	9
197.059	18
197.079	6
198.06	4
199.068	2
205.06	15
206.07	15
207.077	188
208.081	33
209.057	3
210.065	217
210.151	1
211.069	45
213.056	20
213.088	4
214.056	6
217.058	9
218.065	6
220.053	8
221.054	15
223.07	18
224.077	11
225.087	131
226.056	1
226.086	17
227.066	6
228.072	5
234.065	14
235.072	66
236.078	23
237.052	9
238.06	53
239.066	37
240.074	2
241.039	2
242.054	55
243.057	7
251.066	2
253.081	39
254.083	5
255.063	12
256.069	88
257.07	8
271.079	1

NAME: Bicuculline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 368.112866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
INCHI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
INCHIKEY: InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N
COLLISIONENERGY: 10
FORMULA: C20H17NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005941; INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N; PUBCHEM CID;
Comment: PrecursorMz=368.112866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 13
190.084	7
249.051	1
277.046	4
307.056	85
308.06	11
319.056	10
325.067	10
326.071	1
337.068	4
350.098	1
368.109	999
369.112	163
370.115	7

NAME: Bicuculline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 368.112866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
INCHI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
INCHIKEY: InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N
COLLISIONENERGY: 15
FORMULA: C20H17NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005942; INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N; PUBCHEM CID;
Comment: PrecursorMz=368.112866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 42
149.059	4
176.07	4
188.068	1
189.076	4
190.084	54
191.089	7
249.052	14
250.054	1
251.066	3
261.053	6
263.067	3
267.062	2
277.047	57
278.051	8
279.062	11
281.076	7
289.047	16
290.05	1
291.063	6
292.069	3
293.077	4
295.057	13
297.073	1
303.062	4
307.057	773
308.06	116
309.067	10
319.057	100
320.061	14
321.073	4
325.067	57
326.071	8
332.087	1
335.076	5
337.068	30
338.071	3
339.086	1
350.098	10
351.1	1
368.11	999
369.113	174
370.115	7

NAME: Bicuculline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 368.112866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
INCHI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
INCHIKEY: InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N
COLLISIONENERGY: 20
FORMULA: C20H17NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005943; INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N; PUBCHEM CID;
Comment: PrecursorMz=368.112866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 48
149.058	5
176.069	9
188.068	3
189.077	10
190.084	59
191.088	7
221.058	2
223.073	3
233.057	4
235.074	3
249.051	70
250.055	8
251.067	10
261.051	29
262.056	3
263.068	6
265.051	1
267.062	9
277.046	228
278.05	34
279.062	44
280.067	6
281.073	6
289.046	42
290.05	6
291.061	15
292.07	8
293.076	7
295.056	24
296.06	3
297.073	3
303.061	7
307.057	999
308.06	154
309.069	16
319.057	108
320.061	19
321.071	5
325.067	34
326.071	4
332.087	2
335.075	9
337.067	18
338.073	2
339.084	1
350.099	6
368.109	178
369.112	32

NAME: Bicuculline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 368.112866
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
INCHI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
INCHIKEY: InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N
COLLISIONENERGY: 30
FORMULA: C20H17NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005944; INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N; PUBCHEM CID;
Comment: PrecursorMz=368.112866, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 85
149.057	4
159.052	3
160.064	1
161.059	1
163.052	2
165.067	11
167.084	1
175.043	2
176.068	28
177.016	14
177.068	4
188.068	15
189.075	21
190.083	75
191.049	8
191.081	3
193.06	13
205.061	15
206.067	2
207.076	1
209.058	5
211.07	1
219.041	49
220.046	6
221.056	81
222.061	12
223.072	34
224.075	2
225.049	1
231.04	1
233.056	63
234.06	9
235.071	15
236.069	1
237.051	14
238.057	1
239.066	5
245.059	1
247.035	30
248.044	5
249.051	869
250.054	121
251.065	54
252.069	8
253.051	2
261.051	158
262.056	26
263.065	18
264.071	2
265.047	8
266.052	11
267.061	38
268.064	3
275.065	2
277.045	999
278.049	170
279.061	292
280.064	45
281.054	7
282.048	2
289.045	86
290.048	17
291.061	27
292.067	12
293.072	6
295.056	21
296.062	3
297.067	1
303.061	16
304.067	2
305.047	1
306.061	4
307.055	409
308.059	71
309.07	9
311.049	3
317.044	2
319.055	33
320.055	22
321.058	5
325.065	4
334.066	2
335.074	11
336.076	1
368.106	2

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N
COLLISIONENERGY: 10
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005945; INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N; PUBCHEM CID;
Comment: PrecursorMz=268.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 12
191.083	6
207.079	1
219.078	183
220.082	24
225.088	2
237.088	848
238.092	104
239.096	5
267.118	2
268.13	999
269.134	144
270.136	7

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N
COLLISIONENERGY: 15
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005946; INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N; PUBCHEM CID;
Comment: PrecursorMz=268.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 16
189.068	1
190.076	1
191.083	53
192.086	5
201.067	2
207.078	4
218.07	1
219.078	402
220.081	60
221.085	2
225.088	1
237.088	999
238.092	136
239.096	6
268.13	144
269.133	23

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.133206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N
COLLISIONENERGY: 20
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005947; INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N; PUBCHEM CID;
Comment: PrecursorMz=268.133206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 23
179.084	1
187.053	2
189.069	14
190.075	17
191.084	454
192.087	54
193.091	1
200.06	7
201.068	21
202.074	7
205.064	1
207.079	8
208.082	2
209.091	1
218.071	17
219.078	957
220.082	148
221.084	5
237.088	999
238.092	144
239.096	7
268.129	19
269.135	2

NAME: Safranin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 10
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005961; INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
315.156	999
316.159	174
317.16	1

NAME: Safranin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 15
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005962; INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
315.157	999
316.159	168
317.162	1

NAME: Safranin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 20
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005963; INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
238.118	2
298.128	1
299.125	2
300.132	1
315.156	999
316.159	164
317.162	1

NAME: Safranin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 25
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005981; INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 18
223.097	1
237.11	2
238.118	18
239.121	1
273.121	2
274.128	1
284.112	1
288.145	3
297.12	2
298.128	9
299.125	22
300.131	14
301.133	1
313.139	1
314.147	4
315.156	999
316.159	171
317.161	1

NAME: Safranin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 30
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005982; INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 40
197.093	3
210.1	10
211.106	6
212.112	3
221.092	1
222.1	3
223.096	16
224.101	1
237.11	22
238.118	107
239.12	13
256.094	1
257.101	1
260.114	2
271.114	1
272.114	3
273.122	19
274.128	9
275.134	1
280.095	5
281.102	4
282.1	4
283.106	8
284.111	9
285.111	4
286.128	4
287.136	8
288.144	17
289.147	1
296.114	1
297.122	21
298.128	40
299.126	115
300.131	61
301.135	7
313.14	11
314.147	22
315.156	999
316.159	177
317.161	1

NAME: Safranin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 35
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005983; INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=35 eV
Num Peaks: 75
167.07	1
182.079	1
195.083	2
196.086	7
197.093	35
198.097	8
205.074	1
206.075	3
207.083	4
208.089	9
209.094	4
210.1	76
211.106	53
212.111	17
213.111	3
220.084	13
221.091	17
222.096	28
223.095	90
224.1	13
232.093	1
233.098	2
234.101	2
235.1	1
236.105	3
237.11	178
238.117	413
239.121	47
243.087	1
245.097	1
246.103	2
247.11	3
248.114	6
249.119	1
255.089	4
256.095	14
257.099	12
258.099	11
259.107	7
260.114	16
261.12	4
262.129	2
266.078	1
267.084	1
268.084	2
269.1	6
270.109	12
271.114	14
272.114	33
273.122	102
274.127	40
275.134	6
279.087	8
280.095	39
281.1	21
282.099	34
283.105	43
284.109	51
285.111	24
286.127	35
287.135	48
288.144	52
289.146	7
296.113	13
297.121	97
298.127	124
299.125	462
300.13	181
301.135	18
312.121	1
313.139	64
314.147	72
315.155	999
316.158	183
317.16	1

NAME: Safranin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 40
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB005984; INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 109
145.073	2
155.06	2
165.067	3
166.064	3
167.07	11
168.07	5
169.073	6
170.077	2
179.065	2
180.073	5
181.078	5
182.08	10
183.086	6
184.087	1
191.067	1
192.067	2
193.075	8
194.079	7
195.081	19
196.085	52
197.092	132
198.098	38
199.101	2
203.062	1
204.069	4
205.072	9
206.071	27
207.079	19
208.082	32
209.091	21
210.099	378
211.106	223
212.109	55
213.111	7
218.081	4
219.085	4
220.084	75
221.091	75
222.095	114
223.095	268
224.099	36
225.106	1
228.074	1
229.075	3
230.085	2
231.087	9
232.093	7
233.096	15
234.1	6
235.096	9
236.105	15
237.11	714
238.117	758
239.121	88
241.079	2
242.083	9
243.086	6
244.091	6
245.1	15
246.103	13
247.109	18
248.114	20
249.12	3
253.078	2
254.087	4
255.089	37
256.095	59
257.098	61
258.099	53
259.106	27
260.115	36
261.121	13
262.129	8
265.073	1
266.08	10
267.083	12
268.086	17
269.102	39
270.107	45
271.113	61
272.115	159
273.122	242
274.128	84
275.133	11
279.087	58
280.095	113
281.099	68
282.1	136
283.105	109
284.106	195
285.111	76
286.129	144
287.136	145
288.143	74
289.147	10
295.106	7
296.114	68
297.121	238
298.126	254
299.125	999
300.13	288
301.135	25
311.125	3
312.13	9
313.14	172
314.147	112
315.156	569
316.159	107
317.118	2

NAME: NAD+; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(n5)c(n4)c(nc([H])5)n(c([H])4)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])1C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])(O2)C([H])(O[H])C([H])(O[H])C([H])2[n+1](c([H])3)c([H])c(C(N)=O)c([H])c([H])3
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 10
FORMULA: C21H28N7O14P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006001; INCHIKEY SENPVEZBRZQVST-HISDBWNOSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 22
136.061	6
232.08	33
233.084	1
250.09	2
348.064	5
428.032	83
429.036	6
444.083	3
524.053	246
525.056	41
526.055	5
529.053	2
542.063	457
543.065	67
544.071	9
664.11	999
664.294	1
664.498	2
664.691	1
665.112	226
666.114	36
667.118	2

NAME: NAD+; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(n5)c(n4)c(nc([H])5)n(c([H])4)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])1C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])(O2)C([H])(O[H])C([H])(O[H])C([H])2[n+1](c([H])3)c([H])c(C(N)=O)c([H])c([H])3
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 15
FORMULA: C21H28N7O14P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006002; INCHIKEY SENPVEZBRZQVST-HISDBWNOSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 33
136.06	68
137.06	1
232.08	239
233.083	28
250.09	23
330.055	4
335.063	5
348.066	26
370.989	9
410.022	6
428.032	668
429.034	71
430.038	11
444.088	28
445.09	4
511.045	1
524.052	999
524.513	1
525.056	166
525.205	2
526.054	27
529.054	9
530.06	1
542.063	945
542.302	1
543.067	161
544.067	25
545.065	1
664.11	434
664.253	5
665.112	106
665.308	1
666.114	21

NAME: NAD+; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 0
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: [H]N([H])c(n5)c(n4)c(nc([H])5)n(c([H])4)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])1C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])(O2)C([H])(O[H])C([H])(O[H])C([H])2[n+1](c([H])3)c([H])c(C(N)=O)c([H])c([H])3
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 20
FORMULA: C21H28N7O14P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006003; INCHIKEY SENPVEZBRZQVST-HISDBWNOSA-O; PUBCHEM CID;
Comment: PrecursorMz=0, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 25
136.06	111
137.062	4
232.08	265
233.082	28
250.091	19
312.045	2
330.056	6
335.059	1
348.066	53
349.067	4
370.988	4
410.021	6
428.031	999
429.034	118
430.035	16
444.086	40
445.086	6
524.052	401
525.056	66
526.056	10
542.062	198
543.064	33
544.067	6
664.109	30
665.107	7

NAME: Sinapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 10
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006004; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
207.06	1
251.087	999
252.091	102
253.094	1
310.16	318
311.163	44

NAME: Sinapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 15
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006005; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 8
175.037	5
207.061	11
236.064	2
251.087	999
252.091	111
253.092	1
310.159	22
311.163	2

NAME: Sinapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 20
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006006; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
147.042	9
164.044	1
175.036	46
176.039	2
207.062	67
208.063	6
235.055	2
236.064	19
237.067	1
251.087	999
252.09	113
253.091	1

NAME: Sinapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 25
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006007; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=25 eV
Num Peaks: 35
115.052	3
119.048	14
129.031	4
132.055	1
135.043	1
136.049	2
145.062	3
147.042	93
148.046	7
151.038	6
161.059	1
162.03	2
163.037	5
164.045	17
174.029	3
175.037	279
176.041	25
177.051	1
179.069	11
181.084	1
190.059	6
191.034	6
192.041	6
206.054	1
207.062	245
208.062	19
218.056	2
219.064	1
221.044	1
235.057	21
236.064	54
237.065	4
251.088	999
252.091	103
253.094	1

NAME: Sinapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 30
FORMULA: C16H24NO5+
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006008; INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 69
115.052	15
116.054	2
117.073	2
118.041	3
119.047	128
120.049	7
121.028	3
121.064	1
127.051	1
128.06	5
129.031	32
130.036	1
131.047	13
132.023	10
132.052	9
133.035	1
133.06	2
134.035	18
135.042	20
136.048	19
137.053	3
143.046	5
144.053	4
145.027	11
145.063	8
146.034	27
147.042	634
148.045	53
149.023	32
149.06	1
150.025	2
151.037	33
152.043	2
160.014	6
160.046	2
161.056	9
162.029	37
163.036	63
164.044	116
165.048	6
167.067	2
173.057	1
174.029	16
175.036	999
176.04	93
177.024	4
177.05	8
178.056	1
179.067	81
180.055	7
181.085	4
189.048	4
190.058	38
191.033	32
192.038	30
193.044	15
206.054	17
207.061	542
208.054	58
209.038	5
218.052	6
219.06	5
221.041	16
222.052	1
235.056	122
236.063	92
237.068	6
251.087	780
252.09	93

NAME: Adenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.104026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 10
FORMULA: C10H13N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006009; INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N; PUBCHEM CID;
Comment: PrecursorMz=268.104026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
119.034	2
136.06	999
137.062	52
268.101	686
269.103	68
270.106	3

NAME: Adenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.104026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 15
FORMULA: C10H13N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006010; INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N; PUBCHEM CID;
Comment: PrecursorMz=268.104026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 5
119.034	8
136.06	999
137.062	54
268.101	38
269.103	3

NAME: Adenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.104026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 20
FORMULA: C10H13N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006011; INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N; PUBCHEM CID;
Comment: PrecursorMz=268.104026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
119.034	21
136.061	999
137.062	56

NAME: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006021; INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=180.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 20
115.053	28
116.057	2
117.069	31
118.071	2
127.053	3
133.061	1
135.044	4
135.078	4
137.058	56
138.062	3
145.063	396
146.067	33
151.073	32
152.077	1
163.074	865
164.077	69
165.078	1
180.1	999
181.103	82
182.106	1

NAME: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006041; INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=180.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 26
115.052	169
116.057	16
117.068	156
118.072	14
119.049	1
123.043	5
127.052	23
128.056	1
133.062	12
134.092	1
135.045	17
135.077	24
137.058	87
138.062	4
145.063	999
146.066	87
147.068	1
148.049	8
151.073	85
152.076	6
161.058	3
162.089	2
163.073	725
164.077	63
180.1	210
181.103	17

NAME: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006042; INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=180.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 36
115.053	576
116.057	63
117.069	332
118.071	32
119.047	7
123.043	22
124.049	1
126.045	4
127.053	74
128.057	6
130.04	10
131.047	1
133.062	40
134.039	9
134.09	4
135.046	12
135.077	47
136.047	2
136.081	3
137.058	59
138.061	2
143.048	1
144.056	3
145.064	999
146.067	94
147.066	1
148.051	30
149.055	2
150.054	2
151.071	100
152.075	9
161.058	6
163.074	293
164.078	30
180.1	31
181.103	1

NAME: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.101906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006043; INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=180.101906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 32
114.045	1
115.052	999
116.058	134
117.068	157
118.069	17
119.053	2
120.054	3
122.059	2
123.042	60
124.047	7
126.045	30
127.053	97
128.058	13
130.04	25
131.049	6
132.043	10
133.06	26
134.04	33
135.043	3
135.077	10
136.047	14
137.056	5
143.059	1
144.056	11
145.063	164
146.065	18
147.044	3
148.05	15
150.054	13
151.064	35
152.074	2
163.075	6

NAME: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 157.076026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
INCHI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIKEY: InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C10H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006044; INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=157.076026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 9
117.056	150
118.059	12
128.049	3
130.064	999
131.067	84
155.059	6
156.064	3
157.074	48
158.077	3

NAME: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 157.076026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
INCHI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIKEY: InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C10H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006045; INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=157.076026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 11
116.047	1
117.056	398
118.059	30
128.048	14
129.053	1
130.063	999
131.066	80
146.058	4
155.059	14
156.064	2
157.073	3

NAME: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 157.076026
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
INCHI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIKEY: InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C10H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006046; INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=157.076026, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 11
116.047	9
117.056	735
118.059	60
128.048	50
129.054	5
130.063	999
131.066	95
132.071	1
146.058	21
155.058	25
156.064	3

NAME: o-Anisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006061; INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
120.018	1
135.042	999
136.045	64
137.048	1
153.053	1

NAME: o-Anisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006062; INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
120.019	7
135.042	999
136.046	66

NAME: o-Anisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.054616
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006063; INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=153.054616, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
120.018	32
121.025	1
135.042	999
136.045	75
137.046	1

NAME: Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 10
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006064; INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N; PUBCHEM CID;
Comment: PrecursorMz=166.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
103.052	4
118.064	6
119.071	3
120.079	999
121.082	80
131.048	38
132.051	2
149.058	15
166.084	74
167.087	5

NAME: Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 15
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006065; INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N; PUBCHEM CID;
Comment: PrecursorMz=166.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 9
103.052	6
117.055	1
118.063	16
119.071	7
120.079	999
121.082	83
131.048	11
149.057	1
166.084	2

NAME: Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.086256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 20
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006081; INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N; PUBCHEM CID;
Comment: PrecursorMz=166.086256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
103.052	11
117.055	4
118.064	42
119.07	24
120.079	999
121.082	84
131.049	3

NAME: Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.097156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 10
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006082; INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N; PUBCHEM CID;
Comment: PrecursorMz=205.097156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 19
117.058	2
118.064	21
130.063	5
132.079	22
133.082	1
142.063	5
143.071	5
144.079	72
145.082	5
146.058	402
147.062	30
159.09	63
160.083	7
170.058	29
171.061	2
188.069	999
189.072	98
190.075	2
205.095	8

NAME: Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.097156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 15
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006083; INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N; PUBCHEM CID;
Comment: PrecursorMz=205.097156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 24
115.053	12
116.055	1
117.058	23
118.064	162
119.067	13
127.052	3
128.054	1
130.063	30
131.068	3
132.079	86
133.083	6
142.064	48
143.071	65
144.079	252
145.08	23
146.058	999
147.062	83
148.064	1
159.09	117
160.081	19
170.058	114
171.061	11
188.069	344
189.071	38

NAME: Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.097156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 20
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006084; INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N; PUBCHEM CID;
Comment: PrecursorMz=205.097156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 29
115.053	101
116.056	14
117.058	127
118.064	609
119.067	56
127.053	25
128.052	15
129.055	2
130.064	133
131.068	19
132.079	250
133.082	22
140.048	8
141.055	3
142.064	211
143.071	411
144.079	421
145.075	45
146.059	999
147.062	93
148.065	1
158.082	6
159.09	137
160.078	32
161.074	1
170.058	226
171.061	22
188.069	66
189.071	8

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006085; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
103.054	1
121.063	999
122.067	81
138.089	1

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006101; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 4
103.052	5
119.046	3
121.064	999
122.067	86

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.091336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006102; INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=138.091336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
103.05	21
119.049	11
120.057	10
121.063	999
122.067	86
134.937	2
232.958	1

NAME: Phenylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 152.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C(C(=O)O)N
INCHI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
INCHIKEY: InChIKey=ZGUNAGUHMKGQNY-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C8H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006103; INCHIKEY ZGUNAGUHMKGQNY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=152.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
107.047	3
135.042	999
136.046	71
152.069	15

NAME: Phenylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 152.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C(C(=O)O)N
INCHI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
INCHIKEY: InChIKey=ZGUNAGUHMKGQNY-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C8H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006104; INCHIKEY ZGUNAGUHMKGQNY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=152.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 3
107.046	13
135.043	999
136.046	81

NAME: Phenylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 152.070606
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C(C(=O)O)N
INCHI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
INCHIKEY: InChIKey=ZGUNAGUHMKGQNY-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C8H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006121; INCHIKEY ZGUNAGUHMKGQNY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=152.070606, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 10
106.07	9
107.046	37
116.971	2
134.946	10
135.042	999
136.047	60
170.96	2
390.349	1
412.169	2
536.829	1

NAME: Xanthotoxin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 217.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
INCHI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
INCHIKEY: InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006122; INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=217.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
161.059	10
173.058	6
174.03	5
185.022	10
189.053	11
202.024	88
203.028	7
217.048	999
218.051	100
219.053	4

NAME: Bergapten; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 217.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
INCHI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
INCHIKEY: InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006143; INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=217.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
173.057	5
174.029	2
202.024	145
203.026	13
217.047	999
218.05	99
219.052	4

NAME: Bergapten; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 217.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
INCHI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
INCHIKEY: InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006144; INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=217.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 18
115.052	4
131.047	6
133.063	1
143.048	3
145.062	4
146.035	5
158.035	5
161.058	18
173.057	30
174.029	59
175.033	3
189.053	4
202.024	999
203.027	100
204.028	4
217.047	818
218.05	90
219.052	4

NAME: Bergapten; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 217.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
INCHI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
INCHIKEY: InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006145; INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=217.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 23
115.052	6
118.041	7
130.038	1
131.048	16
133.063	2
143.047	3
145.03	1
145.06	2
146.035	33
147.039	2
156.019	3
158.034	7
161.057	12
173.057	11
174.029	232
175.033	19
178.023	2
189.053	1
202.024	999
203.027	107
204.029	4
217.047	123
218.05	13

NAME: Aloin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 419.133656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
INCHI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
INCHIKEY: InChIKey=AFHJQYHRLPMKHU-UHFFFAOYNA-N
COLLISIONENERGY: 15
FORMULA: C21H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006161; INCHIKEY AFHJQYHRLPMKHU-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=419.133656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 27
209.056	1
211.073	285
212.077	27
227.067	17
239.068	999
240.071	124
241.088	6
255.062	16
256.068	4
257.078	291
257.197	1
258.08	37
263.065	14
267.066	2
268.069	1
269.077	6
278.068	1
281.086	7
293.074	2
317.078	2
319.094	1
335.09	3
347.094	2
365.095	6
383.113	9
419.116	2
421.224	3

NAME: Aloin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 419.133656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
INCHI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
INCHIKEY: InChIKey=AFHJQYHRLPMKHU-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006162; INCHIKEY AFHJQYHRLPMKHU-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=419.133656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 43
127.039	2
193.072	1
209.05	1
211.074	575
211.156	3
212.077	73
221.056	2
226.064	12
227.067	47
228.068	2
238.062	1
238.875	1
238.907	1
239.002	1
239.068	999
239.177	1
240.07	127
241.077	12
255.064	19
256.067	6
257.078	280
258.083	28
263.067	11
265.082	1
267.065	4
269.074	2
270.081	1
277.083	2
279.067	2
281.073	7
282.416	1
285.076	3
291.126	1
293.089	7
294.077	1
305.07	1
306.088	3
308.058	1
317.074	3
319.088	2
321.078	1
339.101	1
365.092	1

NAME: Xanthotoxin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 217.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
INCHI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
INCHIKEY: InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C12H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006163; INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=217.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 27
115.053	7
118.04	2
130.04	2
131.048	9
133.063	2
143.049	3
145.063	6
146.035	11
157.027	9
158.035	16
159.04	1
161.058	179
162.061	14
173.057	41
174.029	128
175.033	10
185.021	71
186.025	7
189.053	84
190.056	7
201.017	1
202.024	783
203.027	77
204.029	3
217.047	999
218.05	106
219.053	5

NAME: Xanthotoxin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 217.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
INCHI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
INCHIKEY: InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006164; INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=217.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 34
115.053	14
116.058	1
117.067	1
118.041	18
129.032	7
130.04	6
131.048	37
132.052	3
133.063	4
143.048	4
144.055	1
145.028	23
146.035	81
147.039	6
157.027	29
158.035	27
159.04	2
161.058	354
162.061	32
171.042	1
173.056	19
174.029	673
175.033	59
176.035	1
185.021	57
186.026	6
189.053	60
190.056	5
201.017	1
202.024	999
203.027	106
204.029	5
217.047	206
218.05	23

NAME: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 355.102356
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
INCHI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIKEY: InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N
COLLISIONENERGY: 15
FORMULA: C16H18O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006181; INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.102356, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 9
117.032	1
135.043	33
136.048	2
145.027	54
146.03	2
163.038	999
164.041	80
181.049	7
337.089	16

NAME: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 355.102356
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
INCHI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIKEY: InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N
COLLISIONENERGY: 20
FORMULA: C16H18O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006182; INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N; PUBCHEM CID;
Comment: PrecursorMz=355.102356, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
117.033	6
135.044	91
136.046	3
145.028	120
146.031	9
163.038	999
164.041	81
181.047	4
337.089	4

NAME: Rutin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 10
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006201; INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N; PUBCHEM CID;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 13
129.053	1
273.093	1
303.046	999
304.049	102
305.052	4
309.114	3
449.102	26
450.106	3
465.097	372
466.1	61
467.103	2
611.153	61
612.156	14

NAME: Rutin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 15
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006202; INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N; PUBCHEM CID;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 7
129.054	1
303.047	999
304.05	108
305.052	4
449.103	1
465.098	97
466.101	16

NAME: Rutin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 20
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006203; INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N; PUBCHEM CID;
Comment: PrecursorMz=611.160656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
303.048	999
304.051	110
305.053	4
465.098	9
466.101	1

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006204; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
229.046	1
257.041	1
302.035	1
303.046	999
304.049	121
305.052	3

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006205; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 11
165.017	1
229.047	10
247.057	4
257.041	11
274.041	3
275.051	1
285.036	8
302.035	1
303.046	999
304.05	119
305.051	4

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006206; INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 29
137.022	10
149.022	2
153.017	20
163.038	1
165.016	16
166.022	1
183.029	4
195.026	2
201.051	9
205.045	1
213.051	1
215.03	1
219.054	6
228.04	2
229.046	78
230.05	7
233.037	1
239.029	2
247.056	21
248.059	1
257.041	71
258.044	8
274.043	19
275.049	9
285.036	37
286.038	6
303.046	999
304.049	120
305.05	3

NAME: Phlorizin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 437.144226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
INCHI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N
COLLISIONENERGY: 10
FORMULA: C21H24O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006207; INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N; PUBCHEM CID;
Comment: PrecursorMz=437.144226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 34
127.035	2
149.057	3
169.047	15
191.067	1
211.059	2
215.067	3
235.056	3
257.076	4
275.087	999
276.091	135
277.084	6
287.088	11
288.089	1
299.086	33
300.089	4
317.096	122
318.101	19
341.096	67
342.101	11
353.095	19
354.101	3
365.096	7
366.098	1
371.107	7
383.107	32
384.108	5
401.117	19
402.121	1
419.129	35
420.133	4
436.236	10
437.136	28
437.243	1
438.14	4

NAME: Phlorizin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 437.144226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
INCHI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N
COLLISIONENERGY: 15
FORMULA: C21H24O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006208; INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N; PUBCHEM CID;
Comment: PrecursorMz=437.144226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 56
107.047	10
127.039	8
145.048	1
149.059	21
151.038	5
169.048	130
170.051	7
173.059	10
181.045	1
191.066	7
193.05	3
207.06	1
211.058	14
212.062	1
215.066	20
216.07	1
217.046	1
233.078	6
235.056	31
236.062	3
239.067	2
245.038	1
247.057	1
257.082	14
258.082	1
259.058	7
275.088	999
276.09	126
277.07	15
278.066	1
281.075	3
287.087	47
288.094	5
295.077	6
296.082	1
299.087	51
300.091	7
311.088	3
317.097	123
318.1	20
323.086	2
341.097	97
342.099	17
353.098	72
354.099	12
355.118	2
365.097	23
366.099	4
371.109	6
383.107	34
384.112	6
401.117	14
402.128	1
419.132	8
436.233	20
437.237	5

NAME: Phlorizin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 437.144226
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
INCHI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N
COLLISIONENERGY: 20
FORMULA: C21H24O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006209; INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N; PUBCHEM CID;
Comment: PrecursorMz=437.144226, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 143
107.048	45
121.065	12
121.703	1
123.038	1
127.037	43
131.046	26
132.05	2
139.037	6
145.053	14
149.058	157
150.059	11
151.038	30
152.047	2
152.616	2
153.047	1
157.071	1
159.079	3
161.076	1
162.055	1
166.03	2
168.734	1
169.048	708
170.051	35
170.101	1
173.057	57
174.073	1
179.066	1
181.047	34
187.071	6
191.065	37
192.07	3
193.048	73
194.052	6
197.055	4
199.076	3
203.068	1
205.044	10
207.06	8
209.041	1
211.058	96
212.029	1
212.059	7
215.067	97
216.069	6
217.049	9
219.058	3
219.595	1
221.071	1
223.048	5
227.072	7
229.039	5
231.059	1
232.737	1
233.075	81
233.172	1
234.082	14
235.057	177
236.063	29
239.07	6
241.053	6
245.037	8
247.057	73
247.114	1
248.062	14
249.49	2
251.087	1
256.072	2
257.076	44
258.084	6
259.056	67
259.158	1
260.065	6
263.044	1
265.068	5
269.085	7
269.151	1
271.099	2
275.087	999
275.195	10
275.241	1
275.276	1
275.756	1
276.09	150
277.069	57
278.069	4
279.054	1
281.079	21
281.111	1
282.082	3
286.992	1
287.087	152
287.215	1
288.094	17
295.08	19
299.087	87
300.09	7
301.08	3
304.085	1
307.212	2
311.093	15
312.094	2
313.09	5
317.098	139
318.101	15
319.086	3
322.172	1
323.088	12
324.099	3
325.127	1
327.114	1
333.1	1
335.087	25
336.097	3
337.08	3
341.097	108
342.101	9
347.084	4
353.097	233
354.106	35
354.242	2
355.113	3
365.098	85
366.095	10
366.144	1
371.107	3
371.186	1
383.11	30
384.12	3
390.233	41
390.317	2
391.225	1
392.217	2
401.119	1
401.185	1
408.242	19
409.226	20
409.278	1
411.22	1
436.236	63
436.292	1
437.24	22
437.356	2
810.368	1

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 10
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006221; INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N; PUBCHEM CID;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 9
271.056	4
313.065	7
397.087	2
415.097	8
433.108	134
434.111	18
579.164	999
580.167	215
581.169	12

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 15
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006222; INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N; PUBCHEM CID;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 23
271.058	34
272.061	2
283.057	6
295.057	8
313.068	64
314.071	7
337.066	10
343.078	1
367.079	7
379.078	4
397.088	20
398.092	1
415.099	76
416.101	10
433.109	999
434.112	154
435.115	6
459.125	8
517.128	1
561.158	2
579.165	984
580.168	216
581.172	10

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 20
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006223; INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N; PUBCHEM CID;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 26
271.057	26
272.06	2
283.057	14
284.063	1
295.057	16
313.068	127
314.071	15
337.067	20
338.072	1
343.077	6
351.083	1
355.077	1
367.078	19
368.082	2
379.078	9
397.088	52
398.091	7
415.099	154
416.101	22
417.108	1
433.109	999
434.112	159
435.114	7
459.124	7
579.165	145
580.169	31

NAME: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.212696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
INCHIKEY: InChIKey=FDHNLHLOJLLXDH-JIYHLSBYSA-N
COLLISIONENERGY: 10
FORMULA: C29H36O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006241; INCHIKEY FDHNLHLOJLLXDH-JIYHLSBYSA-N; PUBCHEM CID;
Comment: PrecursorMz=625.212696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 43
129.054	2
147.064	1
255.084	1
263.053	3
273.093	1
281.062	32
282.065	2
299.072	2
301.103	3
309.114	6
315.077	1
317.097	999
318.101	134
319.103	5
329.098	1
341.096	3
359.108	70
360.111	10
383.106	13
425.11	1
427.132	42
428.135	6
443.128	1
445.143	100
446.146	16
461.137	20
462.139	2
463.153	281
464.157	50
465.164	2
477.133	2
478.136	1
479.148	153
480.151	28
503.151	2
505.161	1
571.17	1
589.181	1
607.19	1
623.194	1
624.2	2
625.203	28
626.208	6

NAME: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.212696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
INCHIKEY: InChIKey=FDHNLHLOJLLXDH-JIYHLSBYSA-N
COLLISIONENERGY: 15
FORMULA: C29H36O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006242; INCHIKEY FDHNLHLOJLLXDH-JIYHLSBYSA-N; PUBCHEM CID;
Comment: PrecursorMz=625.212696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 38
129.054	4
153.018	2
179.033	1
191.069	1
195.027	4
219.027	1
245.04	1
263.053	18
281.063	37
282.068	2
299.076	4
301.105	6
302.108	2
315.084	4
316.088	1
317.1	999
318.103	134
319.105	4
329.099	3
341.099	5
359.109	59
360.113	9
383.109	19
384.112	3
409.124	4
425.111	1
427.136	52
428.14	8
443.132	1
445.145	54
446.149	8
461.139	8
463.156	58
464.159	11
477.133	2
478.14	3
479.15	58
480.154	9

NAME: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.212696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
INCHIKEY: InChIKey=FDHNLHLOJLLXDH-JIYHLSBYSA-N
COLLISIONENERGY: 20
FORMULA: C29H36O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006243; INCHIKEY FDHNLHLOJLLXDH-JIYHLSBYSA-N; PUBCHEM CID;
Comment: PrecursorMz=625.212696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 37
129.053	4
153.017	10
179.033	4
191.068	7
195.027	12
219.026	8
245.041	7
263.052	52
264.055	4
281.062	32
282.068	2
299.079	7
301.103	6
302.108	2
315.086	9
316.084	3
317.098	999
318.102	135
319.104	6
329.099	7
341.097	7
359.108	38
360.112	5
383.108	24
384.111	3
409.123	7
427.134	35
428.137	5
445.143	17
446.147	3
461.138	1
463.154	11
464.16	1
477.134	1
478.138	1
479.149	10
480.154	1

NAME: Resveratrol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 229.085916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 10
FORMULA: C14H12O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006261; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; PUBCHEM CID;
Comment: PrecursorMz=229.085916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 34
119.048	12
120.057	1
121.027	2
123.044	1
135.043	184
136.049	14
141.069	3
145.065	8
153.072	1
155.084	2
157.065	2
159.079	7
161.094	1
163.94	1
165.067	14
166.071	1
169.064	1
171.042	2
183.079	39
184.081	2
187.072	7
193.063	13
194.071	1
201.09	9
210.066	3
211.073	76
212.079	7
213.055	1
214.06	2
227.068	6
228.075	26
229.083	999
230.087	111
231.088	5

NAME: Resveratrol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 229.085916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 15
FORMULA: C14H12O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006262; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; PUBCHEM CID;
Comment: PrecursorMz=229.085916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 94
104.141	1
107.049	24
111.043	7
115.051	1
117.07	1
119.048	78
120.056	82
121.028	51
122.031	1
122.063	2
123.043	52
124.044	2
127.054	3
128.06	1
129.069	6
130.078	1
131.048	17
131.082	12
133.063	9
133.102	1
135.043	999
135.125	2
136.049	202
137.023	10
137.055	10
141.069	84
142.069	6
143.085	11
144.055	17
145.063	116
145.096	2
146.067	19
147.042	29
152.056	7
153.069	80
154.074	17
155.085	126
155.142	1
156.088	10
157.064	36
158.072	10
159.079	59
160.05	11
160.082	10
161.055	4
161.093	28
163.938	3
165.069	456
166.073	50
167.08	2
168.054	18
169.061	29
170.066	5
171.042	29
173.061	35
173.096	5
174.069	5
174.088	1
181.065	28
182.068	19
183.078	400
184.082	45
185.056	15
186.066	17
187.07	64
188.072	7
193.062	156
194.069	30
195.071	1
196.047	5
197.058	11
198.069	1
199.073	33
200.08	10
201.089	57
202.09	7
209.059	8
210.065	53
211.073	407
212.078	76
213.057	22
213.083	1
214.061	51
214.143	1
215.064	3
225.02	1
227.068	78
228.075	88
229.083	930
229.182	2
230.086	124
231.055	1
231.084	7
990.99	1

NAME: Resveratrol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 229.085916
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 20
FORMULA: C14H12O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006263; INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N; PUBCHEM CID;
Comment: PrecursorMz=229.085916, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 96
107.048	27
115.054	36
117.065	8
119.048	41
120.057	119
121.029	66
121.063	4
122.027	1
123.044	53
124.055	1
127.053	14
128.061	17
129.068	30
130.076	7
131.048	27
131.087	18
132.055	8
132.086	3
133.065	8
134.065	2
135.043	360
136.05	169
137.02	5
137.057	10
139.055	14
140.058	4
141.069	140
142.072	11
144.055	40
144.111	2
145.064	100
145.096	2
146.074	8
147.045	26
151.057	4
152.061	42
153.069	224
154.075	76
155.084	207
156.088	14
157.064	65
158.073	28
159.078	51
159.097	1
160.052	27
161.06	22
163.05	6
164.065	9
165.069	999
165.15	3
165.186	2
166.071	145
167.067	5
168.054	93
169.063	44
170.07	6
171.044	12
171.077	5
172.044	4
172.086	3
173.061	31
174.09	1
181.063	135
182.071	96
182.14	1
183.079	269
184.083	46
185.059	12
186.066	20
187.071	27
188.081	1
188.101	1
192.055	6
193.064	101
194.068	51
195.074	14
196.047	9
197.057	20
198.062	8
199.074	60
200.079	9
201.086	20
209.055	13
210.065	97
210.152	1
211.074	196
212.08	70
213.055	33
214.06	29
226.057	2
227.068	42
228.075	48
229.083	63
230.086	7
231.093	2
565.663	1

NAME: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.086706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
INCHI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
INCHIKEY: InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N
COLLISIONENERGY: 10
FORMULA: C16H16O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006264; INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N; PUBCHEM CID;
Comment: PrecursorMz=353.086706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
177.053	999
178.057	72
353.083	438
354.086	60
355.087	1

NAME: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.086706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
INCHI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
INCHIKEY: InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N
COLLISIONENERGY: 15
FORMULA: C16H16O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006265; INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N; PUBCHEM CID;
Comment: PrecursorMz=353.086706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 4
177.054	999
178.057	78
353.085	15
354.087	1

NAME: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.086706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
INCHI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
INCHIKEY: InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N
COLLISIONENERGY: 20
FORMULA: C16H16O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006266; INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N; PUBCHEM CID;
Comment: PrecursorMz=353.086706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
121.065	3
133.064	2
149.06	2
177.053	999
178.057	85

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 10
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006281; INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 38
119.048	2
123.042	272
124.047	16
127.037	3
137.058	2
139.037	999
140.041	51
147.042	123
148.045	5
151.037	32
152.042	2
153.053	6
161.059	10
163.038	16
165.052	287
166.056	19
169.047	36
179.065	8
181.047	18
182.048	1
189.051	6
203.064	2
205.082	8
207.062	112
208.067	9
213.05	3
227.063	1
231.061	16
245.076	1
249.072	82
250.075	8
255.062	7
273.072	104
274.075	10
290.07	4
291.082	696
292.086	78
293.095	1

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 15
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006301; INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 45
119.048	7
123.043	270
124.046	19
127.039	4
135.043	4
137.02	1
137.059	3
139.037	999
140.042	52
143.049	8
147.043	205
148.046	16
151.037	25
152.046	1
153.052	8
159.042	1
161.058	62
162.061	4
163.037	19
164.04	1
165.052	127
166.055	8
167.029	1
169.047	25
177.054	8
179.068	56
180.072	2
181.047	19
189.052	26
190.053	1
203.066	4
205.083	9
207.062	254
208.066	23
213.052	5
227.066	2
231.064	17
245.073	2
249.071	32
250.077	3
255.062	7
273.073	29
274.072	1
291.082	34
292.087	2

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.086316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 20
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006302; INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N; PUBCHEM CID;
Comment: PrecursorMz=291.086316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 51
111.04	1
115.053	4
119.048	23
123.043	351
124.046	21
127.038	4
131.051	2
133.064	6
135.045	7
137.025	7
137.054	9
139.038	999
140.042	56
143.048	44
144.049	3
145.068	2
147.043	280
148.047	19
149.059	3
151.04	20
151.073	4
153.053	15
159.041	7
161.058	184
162.06	10
163.039	24
165.053	66
166.055	4
169.048	9
171.048	1
177.053	30
178.057	1
179.069	93
180.072	7
181.054	6
185.059	1
187.072	1
189.052	55
190.057	3
199.077	1
203.069	7
205.084	5
207.063	178
208.065	12
213.052	5
227.063	4
231.063	2
245.083	3
249.071	2
255.061	3
273.072	5

NAME: Amentoflavone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 539.097276
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C30H18O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006303; INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=539.097276, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
539.09	999
540.092	258
541.095	26

NAME: Amentoflavone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 539.097276
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 15
FORMULA: C30H18O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006304; INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=539.097276, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=15 eV
Num Peaks: 5
538.748	1
539.09	999
539.655	1
540.095	278
541.096	27

NAME: Amentoflavone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 539.097276
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C30H18O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006305; INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=539.097276, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
377.061	3
387.08	1
403.042	8
421.052	1
539.09	999
539.513	1
540.093	280
541.097	27

NAME: Amentoflavone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 539.097276
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: micrOTOF-Q
Authors: Heinz T, Institute of Plant Biochemistry, Halle, Germany
License: CC BY-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C30H18O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PB006306; INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N; PUBCHEM CID;
Comment: PrecursorMz=539.097276, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 49
153.017	6
269.039	2
270.049	17
271.056	3
283.056	17
284.063	1
307.054	10
308.057	1
311.051	15
319.056	2
333.068	1
335.05	41
336.053	4
337.036	1
345.071	5
347.05	11
353.069	1
359.051	7
361.029	2
375.044	4
376.052	4
377.059	140
378.063	24
379.044	5
387.08	63
388.087	11
401.057	4
403.039	234
404.043	49
405.049	1
413.063	2
418.066	4
419.071	9
421.049	71
422.051	14
431.066	2
445.054	1
453.098	1
495.103	5
496.091	1
497.079	47
498.082	11
511.095	1
521.076	3
539.09	999
539.42	1
540.093	293
540.274	1
541.096	29

NAME: ACTH fragment 18-39; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 2465.19833
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: O=C(C(C)NC(CNC(C(CC(N)=O)NC(=O)C(N4C(=O)C(Cc(c6)ccc(c6)O)NC(=O)C(NC(=O)C(NC(C(C(C)C)NC(C(C5)N(CC5)C(C(CCCNC(N)=N)N)=O)=O)=O)CCCCN)C(C)C)CCC4)=O)=O)NC(C(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CO)C(=O)NC(C)C(NC(CCC(O)=O)C(NC(C(NC(C(=O)N(C3)C(CC3)C(NC(CC(C)C)C(=O)NC(C(NC(Cc(c2)cccc2)C(O)=O)=O)CCC(O)=O)=O)Cc(c1)cccc1)=O)C)=O)=O)CCC(O)=O
INCHI: InChI=1S/C112H165N27O36/c1-56(2)48-72(100(163)125-70(37-41-86(148)149)97(160)133-77(111(174)175)51-63-24-14-11-15-25-63)129-103(166)79-28-20-46-138(79)109(172)75(49-62-22-12-10-13-23-62)131-93(156)61(9)121-95(158)68(35-39-84(144)145)123-92(155)60(8)122-102(165)78(55-140)134-98(161)71(38-42-87(150)151)126-101(164)74(53-88(152)153)128-96(159)69(36-40-85(146)147)124-91(154)59(7)120-83(143)54-119-94(157)73(52-82(115)142)130-104(167)80-29-21-47-139(80)110(173)76(50-64-31-33-65(141)34-32-64)132-107(170)89(57(3)4)135-99(162)67(27-16-17-43-113)127-106(169)90(58(5)6)136-105(168)81-30-19-45-137(81)108(171)66(114)26-18-44-118-112(116)117/h10-15,22-25,31-34,56-61,66-81,89-90,140-141H,16-21,26-30,35-55,113-114H2,1-9H3,(H2,115,142)(H,119,157)(H,120,143)(H,121,158)(H,122,165)(H,123,155)(H,124,154)(H,125,163)(H,126,164)(H,127,169)(H,128,159)(H,129,166)(H,130,167)(H,131,156)(H,132,170)(H,133,160)(H,134,161)(H,135,162)(H,136,168)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,174,175)(H4,116,117,118)/t59-,60-,61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-/m0/s1
INCHIKEY: InChIKey=ZYDMZKPAPSZILB-WKNDHWIVSA-N
COLLISIONENERGY: 
FORMULA: C112H165N27O36
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00001;
Comment: PrecursorMz=2465.19833, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 49
60.06256	57
70.01617	999
72.03316	69
74.87358	135
83.96717	141
86.95453	271
99.98765	58
111.9022	317
128.9027	167
129.9721	76
135.9398	60
168.978	55
226.0962	97
311.1922	93
325.1623	266
453.3427	115
538.4761	113
552.4537	277
673.4797	57
698.3715	59
715.4363	355
812.5014	119
883.6487	191
926.6895	255
1054.772	144
1125.826	142
1183.812	172
1254.848	184
1298.75	247
1326.707	76
1369.857	252
1427.788	141
1472.703	61
1498.855	138
1514.782	144
1585.881	131
1657.002	221
1715.011	162
1727.897	70
1785.914	102
1916.233	92
1930.912	87
1933.031	330
1958.395	91
2030.224	94
2101.309	114
2143.374	94
2214.271	124
2271.906	57

NAME: Tristealin; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 913.81946
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C(CCCCCCCCCCCCCCC)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
INCHI: InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
INCHIKEY: InChIKey=DCXXMTOCNZCJGO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C57H110O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00002;
Comment: PrecursorMz=913.81946, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 108
22.98925	999
27.14896	5
29.07938	11
41.05995	25
43.05178	55
53.0302	5
55.09343	23
57.05882	59
69.08428	14
71.09421	28
79.05143	9
82.06809	5
83.11149	13
85.14265	18
95.1289	4
97.16445	7
109.1412	5
181.1337	4
195.125	4
253.1502	6
267.266	4
333.3631	16
347.3139	25
349.3062	7
395.3965	9
405.3695	37
407.3393	4
419.3947	55
421.3336	4
433.3942	7
447.4709	7
449.3941	4
461.4953	7
463.5747	4
475.4486	17
477.4119	45
489.5245	11
491.3198	17
493.495	5
503.6042	7
505.4897	11
517.5263	4
519.467	21
531.51	5
533.477	18
547.4874	15
549.7282	4
559.7308	4
561.5075	15
575.5444	14
587.6003	4
589.5699	19
603.5914	20
605.6098	5
607.6448	110
610.4017	6
612.0637	5
615.5695	4
617.6482	20
618.703	4
620.7146	4
629.6177	205
631.556	26
632.8019	8
640.1808	6
645.6511	23
647.6894	9
652.0428	7
655.2069	4
657.1854	5
659.5596	16
667.6158	6
671.4782	6
673.6287	16
685.6334	4
687.8316	9
688.605	6
689.7043	4
699.6723	5
701.6775	197
704.9848	4
708.8484	6
710.4705	5
714.1412	8
715.6827	33
716.7424	4
727.4396	4
729.683	18
731.1096	6
743.7223	48
757.7587	42
760.3257	4
769.5892	6
771.7966	44
785.8326	38
799.7692	40
813.7202	34
817.9974	4
827.795	39
841.7631	32
847.1149	4
849.0773	4
855.6499	25
867.5303	5
869.5818	29
883.6658	30
889.3475	4
897.7512	9

NAME: Triolein; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 907.77251
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C(C)CCCCCCC(=C(CCCCCCCC(OCC(COC(CCCCCCCC(=C([H])CCCCCCCC)[H])=O)OC(CCCCCCCC([H])=C([H])CCCCCCCC)=O)=O)[H])[H]
INCHI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
INCHIKEY: InChIKey=PHYFQTYBJUILEZ-IUPFWZBJSA-N
COLLISIONENERGY: 
FORMULA: C57H104O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00003;
Comment: PrecursorMz=907.77251, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 81
22.99811	999
23.54202	5
27.1575	14
29.08779	14
39.10374	12
41.07307	38
43.05546	32
53.02073	6
54.05042	8
55.06268	60
57.08528	22
67.0592	19
69.08078	42
71.0748	5
79.07044	12
81.0708	15
83.10742	27
95.09537	15
97.13205	14
109.1768	5
111.1613	4
121.1321	6
181.1822	5
331.3519	17
345.3775	15
347.3329	7
393.3815	7
403.3433	10
415.3845	4
417.3508	31
431.3577	7
445.3527	7
449.4251	4
457.2814	4
459.3453	6
473.3343	16
475.2859	16
489.2853	12
503.4024	7
517.3851	7
529.4521	4
531.4615	15
545.4832	9
559.5446	4
573.6042	6
585.5822	10
586.6193	4
599.6105	11
601.6206	7
603.682	51
613.619	7
625.6411	86
627.669	6
641.6257	10
643.7043	6
647.2294	4
655.6075	7
669.6305	5
683.7363	4
684.5966	9
695.6362	5
697.6297	102
709.4645	5
711.6437	23
712.8098	4
725.6735	12
739.6812	21
753.7212	58
767.7504	8
779.727	6
781.6791	7
793.5909	8
807.4529	22
808.5358	25
821.4052	31
822.4954	4
835.4201	11
849.424	9
863.4311	12
877.4763	8
891.7761	9

NAME: 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 879.74121
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C(=O)(OCC(COC(CCCCCCCC=CCC=CCCCCC)=O)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCC
INCHI: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-
INCHIKEY: InChIKey=KGLAHZTWGPHKFF-FBSASISJNA-N
COLLISIONENERGY: 
FORMULA: C55H100O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00004;
Comment: PrecursorMz=879.74121, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 163
22.98418	999
24.67865	2
27.07927	10
28.09522	3
29.05053	16
39.10463	9
41.04588	33
42.07579	4
43.03839	40
53.02388	8
54.02459	6
55.03578	46
56.04342	4
57.05739	34
67.05599	29
68.10033	3
69.07186	31
71.08619	15
77.10319	2
79.0427	16
80.09901	3
81.07962	19
82.05626	4
83.08908	20
85.11384	10
91.12472	3
93.11302	6
95.10358	16
96.07992	2
97.10545	12
107.1269	4
109.1081	8
111.1297	3
121.1143	4
123.1257	6
135.152	4
137.1093	3
181.0475	4
193.029	2
195.0324	4
207.0845	3
253.1013	3
263.1612	2
265.1666	3
279.1548	2
303.1636	3
309.1332	2
319.2237	11
321.2104	4
331.2194	21
335.1836	3
343.2076	18
345.1857	8
349.1707	3
363.4427	2
367.2517	3
377.1895	7
389.196	2
391.2569	21
393.2437	5
401.2386	8
403.2285	6
405.2306	3
407.3585	3
415.2436	20
417.2196	4
419.2442	4
429.2608	4
431.2667	2
433.2686	5
443.2516	3
445.2212	3
447.2874	10
449.2153	9
457.2872	3
459.2266	2
460.2008	2
461.2692	3
463.2422	6
471.2646	9
473.2465	12
475.28	12
477.2574	3
485.2669	4
487.2802	7
489.2744	4
491.3009	3
499.2823	2
501.2832	5
503.2885	2
505.3022	8
513.3074	2
515.3084	4
517.3231	6
519.3159	5
529.2983	7
531.2964	8
533.3318	2
541.3707	3
543.3229	6
545.3261	9
547.3192	2
557.3596	5
559.3217	8
561.2949	3
571.3511	7
573.3388	7
575.4092	22
577.4138	30
580.582	2
583.3848	4
585.319	7
587.3643	4
597.3827	51
599.4009	44
601.4351	34
604.7405	2
611.3158	3
613.3766	10
615.3873	8
623.4128	41
625.373	6
627.4308	6
629.4111	6
639.3896	4
641.415	6
643.3643	4
653.3438	3
655.4098	3
656.4086	7
658.0897	7
667.4355	4
669.4357	46
671.441	37
682.4173	16
683.3853	12
685.4745	10
695.4122	51
697.4231	6
699.4509	3
709.423	13
711.419	10
713.4749	7
723.4354	5
725.4296	27
727.4418	21
735.6567	2
737.4361	15
739.3622	4
741.4634	3
751.4497	14
753.5114	4
765.4702	13
767.4755	9
779.9147	31
781.4558	14
793.5289	26
795.5911	8
807.4889	18
821.3896	26
835.356	24
849.3865	15
863.4419	9

NAME: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 760.58508
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C(CCCCCCCCCCCC)CCC(OCC([H])(OC(=O)CCCCCCCC=CCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O
INCHI: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
INCHIKEY: InChIKey=WTJKGGKOPKCXLL-VYOBOKEXSA-N
COLLISIONENERGY: 
FORMULA: C42H82NO8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00005;
Comment: PrecursorMz=760.58508, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 100
15.08759	2
27.03449	4
27.14793	4
28.07888	4
29.05582	13
30.04728	3
39.07922	7
41.06015	29
42.08221	23
43.06309	43
44.05738	5
45.09151	4
54.03993	4
55.06185	41
56.10221	9
57.0835	37
58.08852	154
59.08728	127
60.10531	21
67.08855	9
69.10031	22
70.0986	13
71.10298	47
72.11131	26
73.15137	3
79.12572	3
81.11514	10
82.15794	3
83.12678	16
84.1352	3
85.12994	6
86.15096	81
95.14391	6
97.169	6
99.08125	9
102.1562	4
104.1785	16
125.1158	34
150.1919	5
155.1342	5
165.2072	4
166.1646	84
167.1616	4
168.172	12
182.1496	7
184.1744	999
185.1061	3
209.1455	7
210.1671	5
222.1477	11
224.1666	91
226.1405	37
238.1651	3
239.302	5
240.1565	7
265.3741	2
282.1892	5
296.2378	6
313.3553	3
324.2307	2
354.2036	11
367.3258	2
368.1878	3
393.3721	2
394.2448	3
396.2937	2
410.2808	6
424.2584	4
448.481	3
452.4134	3
465.3534	3
466.4053	2
477.4344	2
478.3961	6
480.3778	3
494.4	5
496.4602	8
504.4498	4
520.4064	2
522.4906	4
537.4226	3
550.4402	24
563.4515	12
564.413	4
576.4479	20
577.6133	11
590.4822	4
592.4828	2
606.4721	10
618.4326	4
632.4792	5
646.5118	4
660.5232	3
661.5402	12
674.5557	6
688.5926	3
702.4425	2
716.3917	3
731.4028	2
744.4963	2

NAME: Renin substrate tetradecapeptide porcine; MALDI-TOFTOF; MS2; 20kV; [M+H]+
PRECURSORMZ: 1758.9326
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: O=C(C(NC(=O)C(CC(C)C)NC(C(NC(=O)C(Cc(c6)ncn6)NC(=O)C(NC(=O)C(C5)N(CC5)C(=O)C(Cc(n4)cnc4)NC(=O)C(NC(C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(N)CC(O)=O)CCCNC(N)=N)Cc(c3)ccc(O)c3)=O)C(C)CC)Cc(c2)cccc2)CC(C)C)=O)C(C)C)NC(C(NC(CO)C(O)=O)=O)Cc(c1)ccc(c1)O
INCHI: InChI=1S/C85H123N21O20/c1-11-48(10)70(105-78(119)62(35-51-23-27-55(109)28-24-51)100-80(121)68(46(6)7)103-72(113)57(19-15-29-91-85(87)88)94-71(112)56(86)38-67(110)111)82(123)101-64(37-53-40-90-43-93-53)83(124)106-30-16-20-66(106)79(120)98-60(33-49-17-13-12-14-18-49)74(115)97-63(36-52-39-89-42-92-52)76(117)95-58(31-44(2)3)73(114)96-59(32-45(4)5)77(118)104-69(47(8)9)81(122)99-61(34-50-21-25-54(108)26-22-50)75(116)102-65(41-107)84(125)126/h12-14,17-18,21-28,39-40,42-48,56-66,68-70,107-109H,11,15-16,19-20,29-38,41,86H2,1-10H3,(H,89,92)(H,90,93)(H,94,112)(H,95,117)(H,96,114)(H,97,115)(H,98,120)(H,99,122)(H,100,121)(H,101,123)(H,102,116)(H,103,113)(H,104,118)(H,105,119)(H,110,111)(H,125,126)(H4,87,88,91)/t48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1
INCHIKEY: InChIKey=XJFQCYIFOWHHFN-PLKCGDGVSA-N
COLLISIONENERGY: 
FORMULA: C85H123N21O20
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00006;
Comment: PrecursorMz=1758.9326, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 53
59.12463	83
70.09239	458
72.11099	303
73.07728	56
86.11336	252
87.10653	298
88.07537	59
100.1169	93
110.0983	837
112.115	105
115.119	91
136.1363	191
223.3197	51
244.3134	73
255.2899	318
329.3848	158
343.3994	348
354.4008	95
382.391	67
464.4573	56
506.4832	580
591.5555	246
605.5785	88
619.5789	549
646.5768	79
700.5437	115
728.499	51
756.6118	999
784.5722	78
853.6685	288
924.6512	51
1000.751	689
1096.667	90
1112.741	53
1137.831	684
1180.893	160
1194.92	66
1208.869	327
1250.943	372
1280.88	110
1321.921	422
1363.944	333
1372.108	60
1391.939	58
1406.825	122
1420.978	87
1443.889	117
1449.015	216
1456.877	66
1462.953	534
1542.019	112
1584.073	162
1625.827	532

NAME: ACTH fragment 1-17; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 2093.08616
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C(C(=O)N[C@](C(N([C@@](C(N[C@]([H])(C(NCC(=O)N[C@@](CCCCN)(C(N[C@]([H])(C(N[C@](C(O)=O)(CCCNC(N)=N)[H])=O)CCCCN)=O)[H])=O)C(C)C)=O)([H])6)CCC6)=O)(CCCCN)[H])NC([C@](NC([C@@](CCCNC(N)=N)([H])NC([C@]([H])(Cc(c5)cccc5)NC(=O)[C@@](Cc(n4)cnc4)([H])NC(=O)[C@]([H])(CCC(O)=O)NC([C@](CCSC)(NC(=O)[C@@](CO)([H])NC([C@](Cc(c3)ccc(O)c3)(NC(=O)[C@@](CO)([H])N)[H])=O)[H])=O)=O)=O)([H])Cc(c21)cnc1cccc2)=O
INCHI: InChI=1S/C95H145N29O23S/c1-53(2)78(91(144)109-49-75(128)111-62(22-9-12-35-96)81(134)113-63(23-10-13-36-97)82(135)117-68(93(146)147)26-16-39-106-95(102)103)123-90(143)74-27-17-40-124(74)92(145)67(24-11-14-37-98)112-76(129)48-108-80(133)71(44-56-46-107-61-21-8-7-20-59(56)61)120-83(136)64(25-15-38-105-94(100)101)114-86(139)70(42-54-18-5-4-6-19-54)119-88(141)72(45-57-47-104-52-110-57)121-84(137)65(32-33-77(130)131)115-85(138)66(34-41-148-3)116-89(142)73(51-126)122-87(140)69(118-79(132)60(99)50-125)43-55-28-30-58(127)31-29-55/h4-8,18-21,28-31,46-47,52-53,60,62-74,78,107,125-127H,9-17,22-27,32-45,48-51,96-99H2,1-3H3,(H,104,110)(H,108,133)(H,109,144)(H,111,128)(H,112,129)(H,113,134)(H,114,139)(H,115,138)(H,116,142)(H,117,135)(H,118,132)(H,119,141)(H,120,136)(H,121,137)(H,122,140)(H,123,143)(H,130,131)(H,146,147)(H4,100,101,105)(H4,102,103,106)/t60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1
INCHIKEY: InChIKey=MXNMAFWEFLFAJN-QBQLSIIBSA-N
COLLISIONENERGY: 
FORMULA: C95H145N29O23S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00007;
Comment: PrecursorMz=2093.08616, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 46
58.97699	133
59.93799	125
69.93825	683
83.97025	509
86.96118	323
103.9405	116
109.9235	847
111.9076	213
119.9512	105
128.9038	180
129.9478	115
135.8936	197
159.0056	108
186.023	110
223.0626	215
251.1614	102
338.1054	164
641.3382	110
682.3528	193
795.6735	92
924.7513	203
1010.442	178
1038.627	191
1053.583	251
1055.445	130
1081.561	127
1109.723	217
1123.704	124
1180.674	110
1192.474	107
1196.421	999
1237.645	113
1249.495	108
1256.651	198
1266.708	105
1324.542	276
1381.575	230
1463.966	118
1478.592	276
1549.815	163
1563.664	212
1577.705	343
1678.964	255
1705.738	198
1755.65	100
1762.92	207

NAME: P14R; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1533.85765
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: N/A
INCHI: N/A
INCHIKEY: N/A
COLLISIONENERGY: 
FORMULA: C76H112N18O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00008;
Comment: PrecursorMz=1533.85765, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 44
69.95607	999
86.9955	58
97.96648	112
124.0045	145
125.9881	172
152.0674	163
165.075	242
167.0889	141
193.0497	180
195.0908	373
249.1163	55
264.122	80
270.1783	55
292.0479	61
326.2177	78
361.2171	91
367.1597	84
423.215	113
458.2007	111
464.2146	154
520.2451	148
555.293	71
561.3113	151
617.3532	163
658.3754	233
714.4122	134
755.4423	215
811.4031	156
852.3923	183
908.363	143
949.4559	168
1005.427	139
1046.47	189
1102.425	95
1143.612	175
1199.524	105
1240.593	93
1296.669	60
1337.687	70
1338.703	198
1339.7	235
1435.461	58
1436.348	60
1491.458	64

NAME: Angiotensin I; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1296.68477
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: n(c(C[C@@](C(=O)N[C@](C(O)=O)(CC(C)C)[H])(NC(=O)[C@@]([H])(NC([C@](C3)(N(C(=O)[C@]([H])(Cc(c5)ncn5)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(Cc(c4)ccc(O)c4)NC(=O)[C@@]([H])(NC([C@@](CCCNC(N)=N)([H])NC(=O)[C@@](CC(O)=O)([H])N)=O)C(C)C)[C@@]([H])(C)CC)CC3)[H])=O)Cc(c2)cccc2)[H])1)cnc1
INCHI: InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
INCHIKEY: InChIKey=ORWYRWWVDCYOMK-HBZPZAIKSA-N
COLLISIONENERGY: 
FORMULA: C62H89N17O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00009;
Comment: PrecursorMz=1296.68477, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 31
44.34549	73
59.19937	93
59.36277	61
70.21129	786
72.21403	419
86.17347	295
87.17806	440
88.13991	150
100.1359	93
110.0742	999
112.1155	206
115.1384	119
136.0552	284
244.1329	93
245.0751	62
255.1066	439
269.1458	142
272.0728	69
329.2597	203
343.2193	445
464.1973	66
506.2785	663
513.2926	93
591.3658	309
619.365	524
700.3305	136
756.4196	725
853.4654	140
999.3138	103
1000.538	374
1137.593	234

NAME: Angiotensin II; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1046.54179
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C([C@]([H])(C)[C@]([H])(NC(=O)[C@@](Cc(c4)ccc(c4)O)([H])NC(=O)[C@](C(C)C)(NC(=O)[C@@](CCCNC(N)=N)([H])NC([C@@]([H])(N)CC(O)=O)=O)[H])C(=O)N[C@](C(N(C2)[C@](C(=O)N[C@@]([H])(Cc(c3)cccc3)C(O)=O)(CC2)[H])=O)(Cc(c1)ncn1)[H])C
INCHI: InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
INCHIKEY: InChIKey=CZGUSIXMZVURDU-JZXHSEFVSA-N
COLLISIONENERGY: 
FORMULA: C50H71N13O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00010;
Comment: PrecursorMz=1046.54179, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 40
43.22945	150
44.25864	118
59.15115	215
60.15572	61
70.14161	999
72.16383	467
73.13987	105
82.08136	52
86.13142	399
87.12418	689
88.0981	208
95.07837	73
100.0923	183
110.066	864
112.0844	265
115.0728	160
136.0598	337
185.0825	105
213.1723	73
244.1869	179
245.1676	53
255.128	565
263.1751	123
272.1788	67
329.2223	309
343.2365	610
354.2298	79
414.2386	56
464.2612	92
506.3193	800
591.3524	237
605.3407	65
619.3696	591
700.3832	131
728.4032	88
756.4081	672
784.3387	115
829.4931	65
853.3629	90
931.5012	107

NAME: Bradykinin fragment 1-7; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 757.39915
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: N([C@]([H])(C(N[C@]([H])(C(N(C4)[C@@](C(O)=O)([H])CC4)=O)CO)=O)Cc(c3)cccc3)C(CNC(=O)[C@](C2)(N(CC2)C([C@]([H])(C1)N(C(=O)[C@@](CCCNC(N)=N)([H])N)CC1)=O)[H])=O
INCHI: InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/t22-,23-,24-,25-,26-,27-/m0/s1
INCHIKEY: InChIKey=CRROPKNGCGVIOG-QCOJBMJGSA-N
COLLISIONENERGY: 
FORMULA: C35H52N10O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00011;
Comment: PrecursorMz=757.39915, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 54
28.22103	28
30.18071	20
41.22682	21
43.1944	84
44.16354	44
59.11169	150
60.11158	76
68.10179	26
70.1015	999
72.0882	25
73.07813	62
85.05531	14
86.07176	45
87.08806	408
88.0999	16
98.10332	31
100.1026	70
101.0859	37
112.1009	227
116.1005	33
120.0805	57
125.1526	17
126.0956	28
127.1146	33
128.0901	22
129.1093	37
130.1344	147
151.1353	15
155.0838	25
157.1381	20
165.1379	21
167.1298	30
195.131	19
203.1205	25
209.2444	17
226.23	107
227.195	60
254.2124	17
323.2589	123
451.3209	25
510.2918	23
526.3394	18
527.3464	220
528.287	26
598.3415	90
600.6139	78
601.3226	46
614.3326	43
659.8345	48
660.41	42
711.0966	15
714.9932	20
739.0475	18
740.101	102

NAME: [Glu1]-Fibrinopeptide B; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1570.67684
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: O=C(N[C@](CO)([H])C(N[C@@]([H])(C)C(=O)N[C@](C(O)=O)(CCCNC(N)=N)[H])=O)[C@@](NC([C@@](Cc(c2)cccc2)([H])NC(CNC(=O)[C@](CCC(O)=O)(NC(=O)[C@]([H])(CCC(O)=O)NC(=O)[C@@]([H])(NC([C@](NC(=O)[C@@](CC(N)=O)([H])NC([C@@]([H])(NC(=O)CNC([C@@]([H])(N)CCC(O)=O)=O)C(C)C)=O)([H])CC(O)=O)=O)CC(N)=O)[H])=O)=O)(Cc(c1)cccc1)[H]
INCHI: InChI=1S/C66H95N19O26/c1-31(2)53(85-48(90)29-73-55(100)35(67)16-19-49(91)92)64(109)83-42(26-46(69)88)61(106)82-43(27-52(97)98)62(107)81-41(25-45(68)87)60(105)78-37(18-21-51(95)96)57(102)77-36(17-20-50(93)94)56(101)74-28-47(89)76-39(23-33-11-6-4-7-12-33)58(103)80-40(24-34-13-8-5-9-14-34)59(104)84-44(30-86)63(108)75-32(3)54(99)79-38(65(110)111)15-10-22-72-66(70)71/h4-9,11-14,31-32,35-44,53,86H,10,15-30,67H2,1-3H3,(H2,68,87)(H2,69,88)(H,73,100)(H,74,101)(H,75,108)(H,76,89)(H,77,102)(H,78,105)(H,79,99)(H,80,103)(H,81,107)(H,82,106)(H,83,109)(H,84,104)(H,85,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)(H4,70,71,72)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,53-/m0/s1
INCHIKEY: InChIKey=KPBJTGOVJLITON-OECXYHNASA-N
COLLISIONENERGY: 
FORMULA: C66H95N19O26
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00012;
Comment: PrecursorMz=1570.67684, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 106
42.92663	42
44.0039	222
58.97444	145
60.04054	149
69.99735	403
72.01739	455
73.02533	157
83.93673	41
85.99495	133
86.99312	596
88.00613	114
100.0202	252
101.9861	249
111.9923	201
113.9614	51
116.0044	58
118.0274	43
120.0438	839
129.0776	50
130.0514	61
131.0166	106
157.104	36
158.0498	105
159.0611	120
175.0895	226
185.0647	44
186.2196	41
187.0895	96
200.1928	51
201.1117	96
229.1676	74
230.1547	183
231.0565	39
244.2379	88
246.1748	182
272.2025	63
286.2828	44
300.2407	277
301.2167	242
316.1956	103
317.2082	115
333.225	65
341.0945	51
359.171	77
388.2081	226
447.1967	45
463.2479	41
464.2795	51
478.3452	126
480.2738	69
506.298	102
535.3768	134
610.3727	53
611.299	42
625.3637	98
627.3278	55
653.3876	76
682.3632	48
684.4536	187
710.4122	76
738.4376	470
796.3006	64
811.5251	58
813.3339	70
839.3166	79
867.4589	553
926.7778	61
968.5419	62
981.3678	85
996.5147	612
1039.679	86
1054.368	56
1056.461	559
1067.496	49
1082.583	86
1225.564	361
1339.993	117
1365.828	50
1378.049	36
1380.589	51
1381.692	46
1383.483	52
1409.653	101
1437.711	218
1440.507	156
1446.766	40
1448.788	33
1452.375	115
1466.774	204
1477.515	35
1480.823	95
1482.433	162
1491.911	61
1496.814	185
1499.024	45
1509.852	312
1517.693	38
1521.553	40
1524.649	629
1527.636	171
1532.047	196
1536.479	38
1538.588	313
1545.353	257
1552.686	999
1558.622	183

NAME: C60; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 719.99945
PRECURSORTYPE: M+
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: N/A
INCHI: InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
INCHIKEY: InChIKey=XMWRBQBLMFGWIX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C60
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00013; PUBCHEM CID;
Comment: PrecursorMz=719.99945, PrecursorType=M+, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 27
132.1343	1
168.105	7
180.1041	10
192.1068	3
204.1396	3
216.1451	10
228.1339	10
240.2248	7
264.2055	12
276.187	12
288.2814	4
300.1725	1
312.3076	2
324.205	2
336.123	1
432.3201	1
456.2928	4
480.1811	7
504.257	24
528.2219	83
552.1729	96
576.1627	144
600.0209	363
623.8305	354
647.665	439
671.6123	782
695.7372	999

NAME: C60; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 719.99945
PRECURSORTYPE: M+
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: N/A
INCHI: InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
INCHIKEY: InChIKey=XMWRBQBLMFGWIX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C60
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00014; PUBCHEM CID;
Comment: PrecursorMz=719.99945, PrecursorType=M+, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 35
59.99945	9
72.0034	22
83.99945	112
95.94856	86
107.9995	91
120.0076	404
131.9995	610
143.9907	236
155.9995	155
167.996	708
179.9995	999
192.0084	355
203.9995	217
215.9948	604
227.9995	726
240.0053	398
251.9995	223
263.9874	412
275.9995	417
288.009	270
299.9995	177
311.9962	113
323.9995	69
336.0359	42
455.9995	17
479.9995	81
503.9995	113
527.9995	382
551.9995	259
575.9995	269
599.9995	396
623.9995	143
647.9995	103
671.9995	193
695.8341	237

NAME: JSTX-3; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 588.348
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: [C@@]([H])(CC(N)=O)(NC(=O)Cc(c1)c(O)cc(O)c1)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN
INCHI: InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
INCHIKEY: InChIKey=SJLRBGDPTALRDM-QFIPXVFZSA-N
COLLISIONENERGY: 
FORMULA: C27H47N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00015; CAS 112163-33-4;
Comment: PrecursorMz=588.348, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 78
23.01013	999
28.08119	12
30.04241	31
41.08321	11
42.073	12
44.0761	23
55.09504	10
70.10118	10
81.05627	13
84.13532	38
95.11314	18
108.0825	12
109.1152	78
122.1178	30
123.1057	59
136.1205	11
137.1329	18
151.1127	14
165.1136	11
166.1049	26
179.1733	25
180.1515	26
194.1708	33
208.2161	15
216.1286	133
222.211	13
236.1834	10
252.2104	13
259.1197	119
260.1195	25
265.2472	72
273.1459	46
279.2859	42
287.1465	84
293.2538	55
301.1675	43
307.2464	21
315.1948	18
317.1328	22
322.2709	20
324.2598	20
329.1947	16
330.1553	98
331.143	11
344.1956	58
345.1241	17
350.2578	36
358.1837	71
359.1647	10
372.196	27
378.3156	73
379.2673	27
386.1788	19
387.1767	28
388.1521	13
389.2328	17
393.3457	13
400.2187	16
415.2068	49
416.2004	21
421.3473	28
431.2389	30
438.3995	64
443.2398	108
444.196	25
458.2551	61
459.1747	11
460.2303	11
464.3405	34
472.2784	98
486.2618	20
500.3128	28
512.2949	29
514.2674	34
529.2007	21
543.3098	62
557.204	22
563.0786	183

NAME: JSTX-3; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 604.32194
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: [C@@]([H])(CC(N)=O)(NC(=O)Cc(c1)c(O)cc(O)c1)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN
INCHI: InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
INCHIKEY: InChIKey=SJLRBGDPTALRDM-QFIPXVFZSA-N
COLLISIONENERGY: 
FORMULA: C27H47N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00016; CAS 112163-33-4;
Comment: PrecursorMz=604.32194, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 92
30.09848	74
39.00389	314
40.02808	115
41.08235	59
44.07862	59
56.04815	97
56.99965	128
82.05519	221
84.11745	241
97.05224	69
98.05365	228
99.12135	67
110.0761	208
111.0175	101
112.0788	91
123.0621	83
124.0906	100
125.0906	298
126.0809	107
137.0957	106
138.0833	135
139.0917	124
140.0817	75
151.0476	89
152.0661	98
153.0669	180
153.9914	87
161.0354	199
162.0527	96
163.0422	80
165.0893	130
166.0709	128
167.0816	217
168.1213	77
169.1076	126
178.082	67
179.0841	119
181.0916	107
182.1164	73
183.1273	254
188.0461	58
189.0578	94
191.0911	58
193.1045	161
194.1525	109
195.149	191
196.1636	137
197.0574	151
205.1086	71
206.096	183
207.1467	62
209.1303	332
210.1837	104
211.1426	385
212.2673	119
219.1443	73
221.1369	153
223.1254	344
224.1639	258
232.1366	211
233.0701	68
236.1715	58
237.1899	392
238.1528	284
239.0951	116
240.2924	72
248.1624	68
249.1771	269
250.1858	273
252.1051	158
255.2323	62
263.153	82
264.1306	103
265.1031	58
268.1851	58
278.1888	72
280.1603	424
292.1094	487
352.2145	112
362.1328	72
368.3085	135
395.3201	319
420.3056	77
437.3686	999
454.4027	164
459.3014	234
474.2604	189
480.3983	251
488.2679	242
530.2275	97
545.2387	61
578.4297	480

NAME: Bovine beta-casein monophosphopeptide; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 2061.82847
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: O=C(NC(C(=O)NC(CCC(O)=O)C(NC(CC(O)=O)C(NC(C(NC(CC(C)C)C(NC(C(NC(CC(O)=O)C(NC(CCCCN)C(O)=O)=O)=O)CCC(N)=O)=O)=O)CCC(O)=O)=O)=O)C(C)O)C(NC(C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(C(CCC(O)=O)NC(C(NC(C(CCC(N)=O)NC(C(Cc(c1)cccc1)N)=O)=O)COP(O)(O)=O)=O)=O)CCC(O)=O)=O)CCC(N)=O
INCHI: InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141)
INCHIKEY: InChIKey=BECPQYXYKAMYBN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C81H125N22O39P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00019;
Comment: PrecursorMz=2061.82847, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 181
18.01507	13
28.08918	28
30.0093	48
41.12395	30
42.06216	29
43.06817	25
43.9907	48
55.00717	59
56.02153	89
57.0387	16
58.9744	17
69.00236	19
69.9744	47
71.96797	17
73.98307	83
83.00881	60
83.9736	708
84.94702	45
85.98461	354
87.95843	54
96.98132	17
100.962	984
101.9548	499
103.008	17
110.011	17
110.9796	20
111.968	27
113.0136	20
113.9648	27
119.9884	551
128.0179	30
128.9927	111
129.9949	44
130.9867	57
138.005	24
139.0117	27
139.991	42
146.0069	44
146.995	59
152.9894	38
155.0049	34
156.0089	30
157.011	29
165.0254	85
167.0234	47
168.0239	20
169.0227	17
170.0364	25
171.0203	35
181.0283	37
183.0361	54
184.0358	38
185.0426	45
186.0175	32
195.045	38
197.0876	28
198.0623	67
199.0524	72
202.0589	23
203.0785	32
211.0748	24
212.0896	46
213.0827	41
214.0936	16
215.0998	26
216.0869	21
217.1017	38
225.0964	27
227.057	41
229.0957	23
230.1019	32
231.1231	52
238.2191	17
240.1095	140
241.0955	29
242.1271	26
244.1311	24
245.1017	93
257.123	88
258.1389	41
259.0771	32
262.1677	84
276.1618	81
282.1598	101
295.2323	20
296.1442	52
297.0974	25
299.2141	44
300.1564	27
310.1692	76
312.1831	22
316.2067	45
323.1966	34
324.1932	25
327.2648	38
328.1714	68
340.2129	23
341.2093	37
345.2594	86
346.2123	64
351.1546	43
356.1603	17
358.2507	20
368.2289	26
369.1721	24
372.1577	54
373.2211	99
374.1431	46
385.2472	22
390.2932	55
407.2196	16
421.1804	19
425.1228	16
426.1337	24
438.1441	33
439.1566	41
443.1826	53
444.2548	72
446.1909	58
452.1767	22
456.1943	96
457.1594	36
468.2162	17
469.1597	17
473.1781	39
474.2801	46
475.2017	30
486.3167	17
503.3683	46
512.218	17
529.3247	25
554.316	25
557.3782	145
620.1193	27
632.3807	36
673.1865	27
686.431	38
701.2391	66
718.0795	18
731.1278	96
747.5524	78
801.3244	80
804.277	33
859.2413	89
876.407	139
902.5134	53
931.5515	45
944.5637	52
957.4581	59
960.5296	79
975.5516	42
977.6008	70
985.6151	56
987.5309	40
1000.491	18
1031.666	120
1085.622	35
1088.508	67
1105.496	107
1131.621	25
1159.73	156
1233.538	92
1259.776	26
1287.806	161
1315.68	33
1332.767	29
1361.818	56
1387.861	31
1402.75	40
1416.003	154
1430.785	49
1490.896	40
1516.958	26
1531.725	22
1544.944	126
1559.848	37
1619.95	51
1673.804	63
1711.749	44
1714.768	96
1963.161	999

NAME: [Met-OH11]-Substance P; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1348.71944
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C([C@@](CCC(N)=O)([H])NC(=O)[C@](N3C(=O)[C@](CCCCN)(NC(=O)[C@@](N4C(=O)[C@@]([H])(N)CCCNC(N)=N)(CCC4)[H])[H])([H])CCC3)(=O)N[C@@](CCC(N)=O)(C(N[C@]([H])(C(=O)N[C@](C(NCC(=O)N[C@](C(N[C@@]([H])(CCSC)C(O)=O)=O)(CC(C)C)[H])=O)(Cc(c2)cccc2)[H])Cc(c1)cccc1)=O)[H]
INCHI: InChI=1S/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(62(93)94)27-32-95-3)72-52(83)36-71-53(84)46(34-38-15-6-4-7-16-38)77-57(88)47(35-39-17-8-5-9-18-39)78-55(86)41(23-25-50(66)81)73-54(85)42(24-26-51(67)82)74-58(89)49-22-14-31-80(49)61(92)43(20-10-11-28-64)75-59(90)48-21-13-30-79(48)60(91)40(65)19-12-29-70-63(68)69/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H,93,94)(H4,68,69,70)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
INCHIKEY: InChIKey=XHWDVRRNQHMAPE-CUZNLEPHSA-N
COLLISIONENERGY: 
FORMULA: C63H97N17O14S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00020;
Comment: PrecursorMz=1348.71944, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 40
43.06294	19
44.01138	16
58.95914	59
60.00058	35
69.98599	999
73.01897	19
84.00209	149
85.99241	38
86.9895	302
97.93519	15
100.019	44
100.998	51
112.0306	253
115.0428	30
120.065	38
129.1152	53
130.11	89
198.1233	11
226.1709	152
227.1268	11
254.1588	23
271.2363	19
297.3192	73
354.2654	78
451.3353	64
522.4415	114
579.3972	78
633.4555	12
650.4302	227
690.3602	11
707.4876	79
778.4462	13
783.3942	42
797.4562	41
854.4894	207
925.5904	17
984.5418	19
1001.497	204
1129.639	90
1171.494	56

NAME: Neurotensin; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1672.91695
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: NC(=N)NCCC[C@@]([H])(C(N[C@]([H])(C(=O)N(C4)[C@@](C(N[C@](Cc(c5)ccc(O)c5)([H])C(=O)N[C@@]([H])([C@@](CC)([H])C)C(=O)N[C@@]([H])(CC(C)C)C(O)=O)=O)([H])CC4)CCCNC(N)=N)=O)NC([C@]([H])(C1)N(C(=O)[C@@](CCCCN)([H])NC([C@@](CC(N)=O)([H])NC([C@@](NC([C@](NC(=O)[C@]([H])(CC(C)C)NC([C@@](C3)([H])NC(C3)=O)=O)([H])Cc(c2)ccc(O)c2)=O)(CCC(O)=O)[H])=O)=O)CC1)=O
INCHI: InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
INCHIKEY: InChIKey=PCJGZPGTCUMMOT-ISULXFBGSA-N
COLLISIONENERGY: 
FORMULA: C78H121N21O20
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00021;
Comment: PrecursorMz=1672.91695, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 44
43.86997	53
58.85418	161
59.82679	49
69.81101	999
72.7978	55
83.79536	442
85.78866	237
86.77273	462
87.78453	64
99.77207	94
101.7162	81
111.7486	256
114.7552	65
126.8027	38
128.799	126
135.7815	507
196.873	53
208.8272	39
225.8441	60
715.0945	142
843.1062	75
855.0244	93
871.1895	262
895.2068	71
899.1262	62
912.2109	390
914.2283	108
940.4072	50
968.1786	120
984.1644	164
1010.243	67
1012.079	41
1025.191	62
1055.219	291
1096.401	149
1210.46	162
1237.434	107
1340.412	59
1400.486	194
1485.458	91
1513.41	92
1584.722	117
1599.616	50
1612.763	47

NAME: Renin Substrate Tetradecapeptide human; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1759.93908
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: c(c6)c(ccc6)CC(NC(=O)C(N3C(=O)C(NC(C(C(CC)C)NC(C(Cc(c5)ccc(c5)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)N)=O)=O)Cc(n4)cnc4)CCC3)C(=O)NC(Cc(c2)ncn2)C(NC(CC(C)C)C(NC(C(C)C)C(NC(C(NC(Cc(c1)ncn1)C(NC(CC(N)=O)C(O)=O)=O)=O)C(CC)C)=O)=O)=O
INCHI: InChI=1S/C83H122N24O19/c1-11-45(9)67(105-75(118)57(30-48-22-24-52(108)25-23-48)99-77(120)65(43(5)6)103-70(113)54(20-16-26-91-83(86)87)95-69(112)53(84)34-64(110)111)80(123)101-60(33-51-38-90-41-94-51)81(124)107-27-17-21-62(107)76(119)98-56(29-47-18-14-13-15-19-47)71(114)97-58(31-49-36-88-39-92-49)72(115)96-55(28-42(3)4)74(117)104-66(44(7)8)78(121)106-68(46(10)12-2)79(122)100-59(32-50-37-89-40-93-50)73(116)102-61(82(125)126)35-63(85)109/h13-15,18-19,22-25,36-46,53-62,65-68,108H,11-12,16-17,20-21,26-35,84H2,1-10H3,(H2,85,109)(H,88,92)(H,89,93)(H,90,94)(H,95,112)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,122)(H,101,123)(H,102,116)(H,103,113)(H,104,117)(H,105,118)(H,106,121)(H,110,111)(H,125,126)(H4,86,87,91)/t45-,46-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67-,68-/m0/s1
INCHIKEY: InChIKey=UYYRANYWSOXAEK-CYHHWISKSA-N
COLLISIONENERGY: 
FORMULA: C83H122N24O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00022;
Comment: PrecursorMz=1759.93908, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 34
69.81439	452
71.81427	294
85.78966	273
86.79691	225
87.72863	66
109.7548	999
111.7845	136
114.726	74
135.7651	196
254.7987	362
328.8741	94
342.894	262
353.8158	75
381.8594	83
505.9575	354
590.9908	161
605.0029	59
619.0291	379
700.0346	116
728.0793	75
756.075	666
853.153	154
1000.193	411
1137.27	415
1168.447	61
1181.323	140
1208.366	169
1250.468	149
1335.365	79
1349.477	234
1434.534	93
1462.599	158
1599.537	100
1670.331	125

NAME: IRGANOX 1035; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 665.38463
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: c(c1O)(C(C)(C)C)cc(CCC(OCCSCCOC(CCc(c2)cc(c(c(C(C)(C)C)2)O)C(C)(C)C)=O)=O)cc1C(C)(C)C
INCHI: InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3
INCHIKEY: InChIKey=VFBJXXJYHWLXRM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C38H58O6S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00023;
Comment: PrecursorMz=665.38463, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 25
23.00524	999
29.1165	2
41.06646	7
43.08872	2
53.06065	4
55.15504	4
57.13303	33
67.09774	4
87.14831	10
133.2517	3
175.1093	3
187.1499	4
189.0811	4
201.2078	4
203.1075	15
217.1433	2
219.1521	63
231.1945	4
249.3607	3
256.2918	4
327.3032	4
359.1367	2
360.2185	8
387.2747	11
616.48	4

NAME: IRGANOX 1330; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 797.58432
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: c(c(C(C)(C)C)4)c(cc(C(C)(C)C)c4O)Cc(c(C)1)c(C)c(Cc(c3)cc(C(C)(C)C)c(c3C(C)(C)C)O)c(C)c(Cc(c2)cc(C(C)(C)C)c(c2C(C)(C)C)O)1
INCHI: InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3
INCHIKEY: InChIKey=VSAWBBYYMBQKIK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C54H78O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00024;
Comment: PrecursorMz=797.58432, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 12
22.99632	999
29.07834	2
39.05681	1
41.00397	2
57.11767	27
105.3448	1
157.2113	1
163.2715	1
203.2157	2
219.2079	9
781.2462	9
782.4285	6

NAME: IRGANOX 3114; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 806.50786
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CC(C)(C)c(c1)c(c(C(C)(C)C)cc(CN(C(=O)2)C(=O)N(Cc(c4)cc(C(C)(C)C)c(c(C(C)(C)C)4)O)C(=O)N(Cc(c3)cc(C(C)(C)C)c(c(C(C)(C)C)3)O)2)1)O
INCHI: InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3
INCHIKEY: InChIKey=VNQNXQYZMPJLQX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C48H69N3O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00025;
Comment: PrecursorMz=806.50786, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 43
22.99484	999
29.04845	3
29.18408	4
41.03594	6
41.14847	9
43.10237	2
52.02144	3
55.15227	4
57.18723	18
66.0908	17
69.15537	3
91.12892	8
117.2327	2
119.3287	7
121.2507	6
131.1367	3
133.1296	4
135.2487	3
145.2279	6
147.2234	4
149.2138	2
152.1454	235
161.2883	12
163.2384	5
164.1303	8
175.367	3
187.1701	8
189.2438	8
201.1128	3
203.1854	73
204.0931	4
205.0904	4
217.2216	40
218.2619	4
219.2076	385
225.0953	7
241.1406	40
256.2092	7
260.189	12
354.395	4
369.224	6
370.1881	49
588.3906	142

NAME: IRGANOX 1098; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 659.47583
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C(CCCCNC(CCc(c2)cc(C(C)(C)C)c(O)c(C(C)(C)C)2)=O)CNC(CCc(c1)cc(C(C)(C)C)c(O)c(C(C)(C)C)1)=O
INCHI: InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)
INCHIKEY: InChIKey=OKOBUGCCXMIKDM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C40H64N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00026;
Comment: PrecursorMz=659.47583, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 48
23.01906	999
23.59974	2
29.11009	6
41.11822	7
43.14758	3
52.0668	4
55.11708	3
57.1633	11
66.07133	7
67.09877	2
81.13741	31
95.14508	18
108.1782	7
109.1738	4
117.2336	3
122.2084	8
136.2376	3
137.2204	3
147.2488	4
150.2267	5
203.1513	7
217.2811	3
219.2546	10
255.2134	2
256.2604	7
257.317	3
270.2512	4
298.2688	2
299.2365	2
312.2909	3
313.3323	23
326.3149	45
340.3299	22
354.3377	14
368.3814	36
382.3882	6
397.4281	10
425.3764	6
453.4339	3
559.3161	3
573.2524	4
587.2256	9
601.1382	15
615.1084	25
627.1348	5
629.1764	26
641.303	10
643.3207	86

NAME: Ametryn; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 228.12774
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CCNc(n1)nc(SC)nc(NC(C)C)1
INCHI: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H17N5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00027;
Comment: PrecursorMz=228.12774, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 94
13.07752	14
14.0979	47
15.0977	222
18.11615	15
26.13195	94
27.11691	544
28.11606	408
29.13406	345
30.14202	53
32.0881	19
38.12517	23
39.11617	159
40.1172	74
41.14163	382
42.13841	300
43.13721	999
44.13835	157
45.08275	182
46.0984	70
47.08716	149
48.0853	14
52.11922	13
53.10876	93
54.10907	28
55.13331	101
56.13629	27
57.14553	15
58.16399	105
59.1065	54
60.13568	21
67.10752	46
68.12522	708
69.14334	195
70.15967	50
71.16076	172
72.11349	23
73.0936	21
74.11089	208
83.15698	43
84.12637	23
85.10956	177
93.11663	71
94.14299	40
95.1149	40
96.15568	134
97.15649	17
98.14207	13
99.10855	95
100.1245	14
106.6504	121
109.1291	11
110.127	53
111.158	51
112.1584	14
113.1182	34
116.1046	55
122.1225	15
123.0832	31
127.0918	30
128.1085	26
130.1256	15
136.1166	21
137.1352	13
138.1397	198
139.1296	30
140.1339	17
141.0876	28
142.065	38
144.1085	26
152.1359	74
153.1032	14
155.0894	77
156.0733	23
157.0431	30
158.0601	16
164.1177	22
166.1679	31
168.0699	11
169.0642	35
170.0766	139
171.0935	37
178.1287	17
180.2169	25
181.1518	269
182.1194	13
184.0813	177
185.0855	161
186.0564	454
196.0719	33
198.0733	67
199.0354	49
210.0299	26
212.0453	591
213.0446	132

NAME: Atrazine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 216.10105
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CCNc(n1)nc(NC(C)C)nc(Cl)1
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H14ClN5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00028;
Comment: PrecursorMz=216.10105, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 54
14.09408	37
15.10662	176
26.11272	138
27.12121	707
28.12531	523
29.14052	371
30.13949	45
38.12273	36
39.13382	214
40.10583	84
41.14714	465
42.13896	380
43.14402	999
44.15408	128
53.13158	155
54.14147	21
55.14968	99
58.16743	80
62.08893	228
67.11463	58
68.13913	696
69.16174	187
70.16342	33
71.17732	173
79.12131	49
83.16462	28
87.07825	96
93.11571	47
94.15731	78
95.14783	68
96.16246	105
100.6433	83
104.0958	192
105.1515	25
110.1364	54
123.1506	44
129.0961	57
130.0898	57
132.1204	57
138.1492	166
145.0834	59
146.0954	34
152.1333	47
158.078	96
172.0712	222
173.0744	185
174.0696	655
180.1147	69
181.166	117
184.0377	32
186.0831	53
187.085	56
198.0495	23
200.0525	449

NAME: Prometon; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 226.16624
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: COc(n1)nc(NC(C)C)nc(NC(C)C)1
INCHI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H19N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00029;
Comment: PrecursorMz=226.16624, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 63
14.08854	50
15.10036	456
26.12753	65
27.1221	482
28.11971	303
29.11558	57
30.1394	40
38.14353	31
39.1372	254
40.1366	77
41.14003	588
42.13944	370
43.14517	999
44.14478	152
53.1217	48
54.13452	29
55.1425	33
56.15216	43
57.15408	141
58.15148	375
67.1441	54
68.13428	344
69.13272	369
70.14168	28
75.16268	49
82.15916	24
83.14913	134
84.15667	40
85.15484	43
86.14016	28
94.13157	60
95.13996	25
100.1437	175
105.6769	26
108.1372	21
109.1247	23
110.1554	56
111.1402	100
112.1568	52
125.1194	89
126.142	62
127.1408	24
136.1124	31
137.1297	24
140.138	21
141.114	156
142.1324	152
152.1306	71
153.1297	89
154.1559	36
166.1114	53
168.1287	390
169.1471	34
180.0995	30
182.1244	76
183.1239	222
184.1185	443
194.1173	51
195.1308	66
196.1176	85
208.0876	40
210.0966	446
211.0902	71

NAME: Prometryn; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 242.14339
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CC(C)Nc(n1)nc(SC)nc(NC(C)C)1
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H19N5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00030;
Comment: PrecursorMz=242.14339, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 58
14.09567	22
15.09469	151
26.12441	41
27.11973	377
28.11648	204
38.13317	23
39.13004	183
40.13641	58
41.14336	477
42.14582	264
43.14891	999
44.15965	102
45.10104	97
46.08176	41
47.0974	89
53.10042	48
55.1423	16
58.16101	122
59.07636	22
67.14097	32
68.13405	472
69.15161	162
70.1433	30
73.11703	18
74.11325	158
83.1573	70
85.12	146
93.11471	42
94.14837	39
95.14169	29
99.10143	53
110.151	82
111.1605	41
113.6702	29
116.1015	59
125.155	17
127.0969	44
136.1307	25
137.1675	17
141.0977	25
142.1078	39
152.153	174
153.1654	21
156.1185	19
157.1047	40
158.108	123
169.0913	44
182.0866	20
184.1124	307
185.0827	32
195.1641	134
198.0799	53
199.0885	104
200.0788	390
210.0598	29
212.0815	37
226.0679	385
227.0678	62

NAME: Propazine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CC(C)Nc(n1)nc(NC(C)C)nc(Cl)1
INCHI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H16ClN5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00031;
Comment: PrecursorMz=230.1167, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 47
15.10324	143
26.11004	59
27.12459	485
28.12167	284
38.1256	29
39.14078	252
40.14457	71
41.14911	607
42.15027	338
43.1525	999
44.16048	93
53.12724	81
55.15489	23
58.18374	89
62.09837	133
67.14538	46
68.14496	505
69.15429	174
79.13192	56
83.16486	63
85.18317	25
87.07885	46
93.13651	30
94.16341	56
95.16103	38
104.1071	188
105.1316	20
108.1838	18
110.1592	72
129.0763	55
130.0963	38
131.0932	17
136.1749	24
145.0811	60
146.0984	237
152.1611	125
157.0964	17
170.0645	28
172.0993	324
186.0755	56
187.0941	136
188.0954	526
194.1421	53
195.1875	59
198.0629	18
214.0709	294
215.0822	62

NAME: Simazine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CCNc(n1)nc(Cl)nc(NCC)1
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H12ClN5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00032;
Comment: PrecursorMz=202.0854, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 76
12.10658	16
13.08045	29
14.09589	106
15.10137	230
18.11414	30
25.1167	18
26.11391	257
27.12737	999
28.12367	854
29.14479	973
30.1403	110
35.06914	37
38.11728	43
39.14619	50
40.11925	100
41.13126	217
42.13298	304
43.13575	844
44.14485	204
47.1017	17
52.12568	29
53.12462	250
54.14985	50
55.14907	244
56.17151	22
61.09722	22
62.0949	306
66.10122	15
67.13992	71
68.14196	856
69.15954	166
70.16131	53
71.17231	315
78.13777	22
79.11549	19
79.66551	13
80.13907	25
81.15839	34
82.13812	12
87.08784	143
88.10842	18
91.10689	26
93.12765	70
93.63048	89
94.1299	54
95.12943	51
96.16325	179
97.17485	11
104.1008	132
105.0977	18
109.1653	20
110.1648	25
117.0447	12
122.1742	11
123.1453	92
124.1724	117
129.0645	45
130.0999	41
132.1211	160
138.1523	234
143.092	24
144.1103	12
145.0771	50
152.1617	24
158.0741	179
159.0787	26
166.1494	120
167.1461	194
170.0419	26
172.0639	120
173.0719	230
174.09	84
184.0658	15
184.5903	11
186.0472	288
187.0497	49

NAME: Simetryn; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 214.11209
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CCNc(n1)nc(SC)nc(NCC)1
INCHI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H15N5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00033;
Comment: PrecursorMz=214.11209, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 77
14.10826	13
15.09583	81
26.10593	27
27.11639	163
27.77677	13
28.11312	136
29.13347	286
29.80832	17
30.12487	21
38.12244	12
39.13071	115
40.12874	31
41.14179	224
42.13915	151
43.1387	257
44.14659	63
45.08199	74
46.0992	28
47.10616	58
53.11076	40
54.13147	14
55.14271	72
56.13508	35
57.17133	180
58.15374	46
59.12688	64
67.13793	22
68.13357	288
69.15435	46
70.14899	31
71.17394	87
72.14914	11
73.25028	25
74.11656	99
83.17146	45
85.10854	63
91.13495	12
93.12413	22
95.15051	15
96.16142	66
97.18768	13
99.11687	29
105.6601	11
110.1393	30
111.1611	19
113.1505	20
113.6717	64
116.1202	24
123.1565	20
127.0856	22
136.1566	13
138.1472	108
139.1548	51
140.1386	13
142.1049	24
143.1045	12
143.7345	12
144.1342	13
155.1139	19
156.1178	17
157.1042	28
158.1034	15
166.1748	12
170.1014	99
171.1049	29
180.1786	17
184.119	59
185.1206	104
186.119	999
195.1689	74
198.0972	34
200.0395	17
210.1117	22
212.0843	27
224.0863	17
226.0733	225
227.0909	32

NAME: Terbutryn; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 242.14339
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: CCNc(n1)nc(SC)nc(NC(C)(C)C)1
INCHI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H19N5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00034;
Comment: PrecursorMz=242.14339, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 112
14.10826	13
15.09583	81
26.10593	27
27.11639	163
28.11312	136
29.13347	286
29.80832	17
30.12487	21
38.12244	12
39.13071	115
40.12874	31
41.14179	224
42.13915	151
43.1387	257
44.14659	63
45.08199	74
46.0992	28
47.10616	58
53.11076	40
54.13147	14
55.14271	72
56.13508	35
57.17133	180
58.15374	46
59.12688	64
67.13793	22
68.13357	288
69.15435	46
70.14899	31
71.17394	87
72.14914	11
73.25028	25
74.11656	99
83.17146	45
85.10854	63
91.13495	12
93.12413	22
95.15051	15
96.16142	66
97.18768	13
99.11687	29
105.6601	11
110.1393	30
111.1611	19
113.1505	20
113.6717	64
116.1202	24
123.1565	20
127.0856	22
129.0278	7
130.1135	15
136.1427	9
136.1566	13
137.1002	9
138.1195	246
138.1472	108
139.1235	29
139.1548	51
140.1103	22
140.1386	13
141.0803	35
142.0811	27
142.1049	24
143.1045	12
143.7345	12
144.0976	58
144.1342	13
149.2038	10
150.0327	9
152.1384	39
153.0291	14
154.0111	7
155.0842	153
155.1139	19
156.1131	29
156.1178	17
157.0774	31
157.1042	28
158.1034	15
164.1545	20
165.102	7
166.1377	84
166.1748	12
167.1499	339
168.139	11
169.0406	12
170.0696	205
170.1014	99
171.0478	49
171.1049	29
179.9786	5
180.1786	17
182.0347	21
183.0211	10
184.0618	82
184.119	59
185.069	143
185.1206	104
186.0326	41
186.119	999
189.0316	7
195.1689	74
196.0681	16
198.0415	464
198.0972	34
199.0564	124
200.0395	17
210.1117	22
212.0843	27
224.0863	17
226.0733	225
227.0909	32

NAME: Bradykinin fragment 2-9; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 904.46756
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: N(C5)(C(CC5)C(NC(Cc(c4)cccc4)C(NC(C(O)=O)CCCNC(N)=N)=O)=O)C(=O)C(CO)NC(=O)C(NC(CNC(C(C2)N(C(C(C3)NCC3)=O)CC2)=O)=O)Cc(c1)cccc1
INCHI: InChI=1S/C44H61N11O10/c45-44(46)48-20-8-16-30(43(64)65)51-38(59)32(24-28-13-5-2-6-14-28)52-40(61)35-18-10-22-55(35)42(63)33(26-56)53-37(58)31(23-27-11-3-1-4-12-27)50-36(57)25-49-39(60)34-17-9-21-54(34)41(62)29-15-7-19-47-29/h1-6,11-14,29-35,47,56H,7-10,15-26H2,(H,49,60)(H,50,57)(H,51,59)(H,52,61)(H,53,58)(H,64,65)(H4,45,46,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
INCHIKEY: InChIKey=ZZHVXIPXTCBVBE-POFDKVPJSA-N
COLLISIONENERGY: 
FORMULA: C44H61N11O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00035;
Comment: PrecursorMz=904.46756, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 112
28.03304	32
29.99903	23
40.95566	13
41.10847	15
42.97423	35
43.10934	37
44.04263	43
55.02516	26
59.04106	92
60.04888	80
68.06213	31
69.01384	15
70.05308	999
72.02919	28
73.05987	74
86.07664	53
87.08048	176
91.02451	14
91.19753	10
96.06134	11
98.08315	39
100.1026	74
101.117	13
103.0901	13
112.0954	58
114.097	17
115.0401	11
116.0543	17
118.0771	12
120.1102	211
124.1203	27
125.0899	23
126.0795	22
127.1105	29
130.1357	39
131.1137	30
146.138	12
152.1529	11
153.0906	16
155.126	71
157.132	19
158.1311	17
159.1608	31
165.0972	14
167.1369	30
174.193	20
175.1592	55
177.1549	15
183.0775	14
185.1332	21
195.0245	10
201.1505	36
215.1169	27
217.1385	27
229.1703	9
230.1595	73
252.1599	19
274.1206	17
276.0927	10
302.1441	25
305.1755	30
306.1651	44
320.2115	23
327.1183	13
348.2028	68
363.0389	16
371.1939	60
372.2706	9
376.1795	106
389.1006	12
399.1995	15
402.2161	32
417.234	172
419.2026	87
445.2675	13
458.2793	20
473.2603	102
474.1949	55
486.0774	27
489.1502	32
490.2176	43
504.1939	12
506.2778	30
555.2684	22
561.2409	66
620.3494	12
626.3024	11
636.2473	13
637.3011	18
651.2521	51
653.1251	12
679.3705	35
694.343	12
702.2767	56
708.3373	11
710.2102	43
730.2755	14
736.2634	43
748.2281	44
764.323	80
773.2812	34
779.2126	10
805.3476	72
807.2604	93
817.2574	18
831.2243	16
833.2651	11
852.196	19
859.3572	53
874.2439	72
886.135	88
887.1265	300

NAME: Irganox1010; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1199.7733
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: C(Cc(c4)cc(C(C)(C)C)c(c4C(C)(C)C)O)C(=O)OCC(COC(CCc(c3)cc(C(C)(C)C)c(c3C(C)(C)C)O)=O)(COC(CCc(c2)cc(C(C)(C)C)c(c2C(C)(C)C)O)=O)COC(CCc(c1)cc(C(C)(C)C)c(c1C(C)(C)C)O)=O
INCHI: InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3
INCHIKEY: InChIKey=BGYHLZZASRKEJE-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C73H108O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00036;
Comment: PrecursorMz=1199.7733, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 18
22.99519	698
203.1438	39
219.2307	432
301.2449	22
369.2633	24
413.2374	63
575.4316	30
631.4155	503
661.3408	29
689.3177	29
719.368	98
895.3532	30
899.4909	335
921.4655	999
937.467	262
1155.094	155
1169.292	119
1183.462	460

NAME: Mastoparan, Vespula lewisii; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 1479.01448
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: O=C(C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(C(CC(C)C)NC(=O)C(CC(N)=O)NC(C(C(C)CC)N)=O)=O)NC(C(NC(C)C(NC(C(NC(C(NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)CC)CCCCN)=O)C)=O)CC(C)C)=O)=O)C
INCHI: InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
INCHIKEY: InChIKey=MASXKPLGZRMBJF-MVSGICTGSA-N
COLLISIONENERGY: 
FORMULA: C70H131N19O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00037;
Comment: PrecursorMz=1479.01448, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 20
44.0212	161
84.04353	999
86.05806	943
129.0731	607
200.1764	258
228.2486	403
256.2094	117
540.324	262
653.2325	108
696.5592	136
724.53	101
795.5771	199
880.5589	157
908.666	119
950.7014	90
1107.612	317
1150.822	174
1192.974	173
1235.637	277
1348.937	542

NAME: Quinine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 325.19105
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@@H](C2)1
INCHI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIKEY: InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N
COLLISIONENERGY: 
FORMULA: C20H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00038;
Comment: PrecursorMz=325.19105, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 114
27.09605	140
28.08916	214
29.10349	127
30.10306	238
39.11043	208
41.12118	504
42.11661	317
43.12765	97
44.13878	117
50.1263	44
51.13227	94
52.14301	45
53.12092	360
54.12675	231
55.13694	480
56.13451	525
57.13388	68
63.12326	74
65.11822	110
66.11881	46
67.12881	288
68.12517	179
69.11199	71
70.1363	60
77.11546	238
78.13337	49
79.13832	456
80.13378	339
81.15019	899
82.14563	736
89.13014	118
90.13094	81
91.1249	147
93.13662	108
94.13938	139
95.14673	158
96.15379	49
101.1053	46
102.1277	67
103.1318	54
106.1479	97
107.1552	49
108.1562	430
110.1721	121
115.1166	103
116.1232	209
117.1293	499
118.1102	64
120.1563	38
122.1586	54
127.091	35
128.1231	124
129.1175	112
130.1286	182
131.1188	42
132.1144	47
134.1536	93
136.1783	920
141.1209	83
142.1261	85
143.1274	101
144.1109	90
145.1197	305
146.1254	183
154.1397	150
155.1287	102
156.1227	72
157.1209	57
158.1116	449
159.1243	288
160.1279	876
166.168	292
167.142	123
168.1191	88
169.1163	94
170.1161	167
171.097	50
172.1389	410
173.1309	237
174.11	613
180.1548	47
181.1124	51
182.117	134
183.1626	103
184.1091	196
185.1432	72
186.1252	304
187.1415	41
188.1248	571
189.1217	999
194.1199	36
196.1604	66
197.1347	63
198.1474	123
199.1066	73
200.1183	103
202.1447	124
210.1402	53
211.1168	76
212.1062	47
214.1092	97
216.1308	50
225.1373	46
226.1324	44
238.1419	60
251.1249	67
252.1397	43
253.1482	114
264.1442	48
279.127	68
282.1091	38
294.1614	141
295.194	107
307.0717	426

NAME: Cocaine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 304.15433
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: COC(=O)[C@@H]([C@@H](OC(=O)c(c3)cccc3)1)[C@@]([H])(C2)N(C)[C@@]([H])(C2)C1
INCHI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
INCHIKEY: InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
COLLISIONENERGY: 
FORMULA: C17H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00039;
Comment: PrecursorMz=304.15433, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 75
14.09899	47
15.08233	469
25.10196	32
26.10751	185
27.11048	341
28.10196	361
29.10019	219
30.11472	138
32.13419	34
37.10562	117
38.11925	207
39.12907	378
40.14358	62
41.13244	278
42.13095	424
43.14187	56
44.14823	98
45.13654	28
49.12726	47
50.12494	356
51.12672	647
52.12397	55
53.14263	142
54.13949	80
55.14315	98
56.13168	193
57.1481	277
58.17481	92
59.13968	85
62.09429	36
63.13906	41
65.11517	63
66.14856	52
67.13756	194
68.14004	139
69.12628	47
70.16408	105
71.16936	24
74.13914	81
75.11428	57
76.11097	111
77.14135	971
79.14459	64
80.15207	82
81.17027	88
82.17563	417
83.16421	121
84.16056	86
86.1576	124
91.16172	84
92.16418	34
93.16042	170
94.17073	143
95.18388	31
96.18484	167
97.16615	51
98.20533	71
104.1405	68
105.1409	999
106.1254	24
108.1697	55
116.1572	30
120.1783	29
121.163	23
122.1803	79
124.2168	638
140.1867	25
152.1735	29
154.1594	37
156.1913	53
166.1616	112
168.195	26
182.1852	805
198.1767	123
272.0602	31

NAME: Caffeine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 195.08765
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00040;
Comment: PrecursorMz=195.08765, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 85
12.053	84
13.0624	83
14.0669	217
15.0757	971
16.0759	7
24.0726	26
25.0731	26
26.0809	90
27.0854	266
28.0875	999
29.0858	97
30.0994	34
31.0893	11
36.082	7
37.0746	13
38.074	155
39.0752	158
40.0829	271
41.085	200
42.0905	648
43.0741	19
44.1026	11
50.0731	21
51.0858	74
52.085	120
53.0844	213
54.0876	112
55.103	107
56.0867	160
57.102	41
58.0979	61
62.065	5
63.0733	4
64.0716	14
65.0833	29
66.0857	108
67.0915	375
68.0982	124
69.0936	54
70.0659	66
71.1175	7
75.1911	4
76.0755	7
77.0798	22
78.0785	14
79.0845	30
80.078	70
81.0901	149
82.1044	176
83.1129	69
84.0925	7
92.0805	6
93.0896	14
94.0836	38
95.0879	30
96.085	37
97.0901	14
107.0551	13
108.0849	38
109.0873	114
110.0988	55
111.0853	24
120.0644	5
121.0863	6
122.0689	28
123.0645	138
124.0801	23
133.1405	6
134.1214	7
135.076	22
136.0617	93
137.0796	42
138.0773	244
139.1073	13
149.0758	10
150.0278	21
151.0679	22
152.0612	14
154.2469	6
163.0301	8
164.0934	6
165.0472	75
166.0468	22
179.0187	12
180.0047	119

NAME: Epitestosterone; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 289.21621
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
INCHIKEY: InChIKey=MUMGGOZAMZWBJJ-KZYORJDKSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00041;
Comment: PrecursorMz=289.21621, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 130
13.06076	13
14.07011	34
15.0838	69
26.09411	108
27.09899	481
28.09931	78
29.1017	316
31.09357	78
37.11291	44
38.12462	94
39.11822	578
40.12499	84
41.13081	409
42.10762	72
43.1175	219
44.10312	31
45.13868	19
49.12914	15
50.12803	109
51.12405	202
52.13149	88
53.13442	248
54.13864	26
55.13044	261
57.12736	93
62.10114	39
63.10794	101
64.11374	23
65.12373	145
66.12699	51
67.13766	155
68.13947	21
69.14278	39
77.13874	276
78.14294	59
79.15106	189
80.16095	21
81.15916	97
82.14144	10
83.14416	53
85.81368	52
86.80646	32
89.14691	24
90.13376	11
91.15042	257
92.14626	23
93.16042	100
94.15433	24
95.16369	90
96.13952	12
97.16093	229
102.1449	12
103.1531	46
104.1736	15
105.1668	108
106.1859	11
107.1637	130
108.1497	34
109.1643	158
110.1631	12
115.1621	80
116.1581	23
117.1634	59
119.1717	46
120.1771	14
121.1664	87
122.1689	48
123.1764	160
124.1656	27
127.1518	20
128.1593	41
129.1576	35
130.1463	9
131.1714	43
132.1622	10
133.1809	45
134.1691	15
135.1835	35
136.1828	35
137.1888	16
139.1612	6
141.1519	22
142.1514	9
143.1743	15
144.1528	13
145.1809	38
146.1623	10
147.1866	60
148.1909	13
149.1759	23
150.1899	7
151.1765	6
152.1634	9
153.1418	7
155.1678	12
157.1769	17
158.1704	5
159.1822	26
160.1743	7
161.1894	33
162.1713	7
163.183	27
165.1561	13
167.1402	6
169.1693	8
171.1671	11
171.5296	12
172.142	4
172.5641	17
173.167	18
174.1637	5
175.1981	41
177.1918	10
185.1858	12
187.1943	17
189.2053	33
199.1707	10
201.1794	12
213.2206	20
214.55	21
215.5426	65
217.1885	17
227.1887	10
229.1668	11
231.2066	12
232.2622	10
245.1642	10
253.1821	129
255.1573	22
271.1345	999

NAME: Temazepam; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 301.07383
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: Clc(c3)cc(c(c3)2)C(=NC(O)C(=O)N(C)2)c(c1)cccc1
INCHI: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
INCHIKEY: InChIKey=SEQDDYPDSLOBDC-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C16H13ClN2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00042;
Comment: PrecursorMz=301.07383, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 169
12.07081	12
13.09099	14
14.0772	11
15.08649	116
25.09895	22
26.10157	57
27.09748	68
28.0922	140
29.07996	147
30.09747	72
31.09982	8
35.04248	9
36.10778	15
37.1115	87
38.11761	99
39.11806	124
40.11125	17
41.12263	17
42.12521	31
43.10681	6
44.11868	21
45.1263	8
47.09567	12
48.0925	9
49.12432	47
50.12053	201
51.12347	247
52.12611	93
53.11703	15
54.13619	10
56.12988	9
58.1215	16
60.0775	17
61.11165	58
62.11099	99
63.11	129
64.11538	40
65.11531	29
66.12156	21
72.08452	12
73.08311	57
74.11677	122
75.12111	128
76.1223	91
77.13624	219
78.14176	22
79.14827	12
84.08363	14
85.12168	28
86.1215	49
87.12348	53
88.11961	36
89.13279	45
90.13035	23
91.14107	23
98.12029	44
99.11959	50
100.1192	30
101.14	16
102.1433	35
103.1338	23
104.1496	120
105.1449	12
106.1628	11
107.1438	6
109.1133	11
110.1094	29
111.1094	57
112.1226	17
113.141	32
114.1479	30
115.1385	23
116.1401	13
117.1578	14
118.1801	7
122.1181	9
123.1155	15
124.1032	31
125.1164	37
126.1487	40
127.1323	43
128.1415	34
129.1243	4
130.1491	6
131.1733	6
132.1459	17
134.1045	3
135.1436	6
136.1027	27
137.1166	21
138.1167	44
139.1478	37
140.131	44
141.1461	9
142.1411	12
147.0868	4
149.1108	12
150.122	72
151.1288	65
152.1312	75
153.1353	15
154.1424	8
162.1293	9
163.1221	50
164.1349	39
165.1334	121
166.1425	42
167.12	35
168.1372	8
174.0878	6
175.1281	7
176.1214	15
177.1275	60
178.1308	30
179.1083	27
180.1335	51
181.125	12
186.0981	8
187.0876	4
188.1294	7
189.1094	7
190.1351	22
191.1469	27
192.1462	44
193.1514	116
194.1532	25
195.1235	18
199.0973	26
201.0798	10
202.1086	8
203.115	9
204.1091	6
205.1553	15
206.1517	11
207.145	17
208.1597	19
209.1672	21
212.0504	7
213.0961	21
214.1039	42
215.0883	6
216.1256	20
219.1244	11
220.1409	12
221.1278	28
226.0958	31
227.0984	85
228.1028	208
229.1021	54
239.0706	20
240.0721	8
241.0823	39
242.0716	19
243.092	186
244.0851	14
245.0982	24
253.0643	13
254.0691	44
255.0666	263
256.0609	95
257.0511	84
265.1396	7
266.1133	16
269.0626	6
270.1597	10
271.0755	73
272.0628	7
281.965	8
282.9937	999

NAME: Morphine; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 286.14377
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: Oc(c5)c(O4)c(c(c5)1)C(C2)(C([H])34)C([H])(C=CC(O)3)C([H])(N(C)C2)C1
INCHI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
INCHIKEY: InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N
COLLISIONENERGY: 
FORMULA: C17H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00043;
Comment: PrecursorMz=286.14377, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 213
12.06797	20
13.07022	30
14.07313	64
15.0776	206
16.07331	3
17.06951	5
18.08638	40
24.0753	10
25.08782	39
26.08514	165
27.08953	303
28.0905	356
29.08076	293
30.10013	138
31.10703	127
32.1146	12
36.10252	17
37.10218	119
38.10212	169
39.10688	360
40.11384	50
41.11738	137
42.1189	402
43.12012	79
44.13335	999
45.09147	7
48.10569	7
49.10967	56
50.10728	247
51.10894	269
52.11316	81
53.10715	130
54.11932	38
55.1058	98
56.12922	83
57.13082	67
58.12929	55
59.13999	44
60.11588	14
61.09064	72
62.09215	145
63.0963	210
64.09832	39
65.10724	90
66.1049	36
67.10628	25
68.11797	23
69.11731	9
70.13863	21
73.10556	22
74.10659	120
75.10728	92
76.11434	45
77.11765	153
78.11759	38
79.12046	29
80.12043	18
81.11502	33
82.13855	16
83.14076	6
84.11438	7
85.10533	23
86.10636	47
87.10386	46
88.11576	18
89.1241	64
90.11367	18
91.13321	60
92.11463	9
93.12773	9
94.14387	24
95.13206	5
96.14828	7
97.12849	5
98.11663	28
99.11528	15
100.1239	5
101.1289	27
102.1297	40
103.1298	38
104.1372	11
105.1325	19
106.1356	4
107.1312	13
108.1365	7
109.1356	5
110.1173	13
111.1296	5
112.1396	14
113.1068	19
114.1206	24
115.1347	176
116.129	22
117.139	21
118.1321	14
119.1276	6
120.1294	8
121.1592	13
122.13	6
123.1232	10
124.1376	16
125.1216	5
126.1253	27
127.1283	68
128.1318	80
129.1303	26
130.1332	11
131.1172	42
132.1338	14
133.1353	6
134.1285	7
137.1164	5
138.1375	7
139.125	67
140.1126	15
141.133	55
142.1179	13
143.1372	28
144.1252	36
145.1189	18
146.1132	14
147.0992	26
148.1185	8
150.1135	15
151.1116	36
152.1218	119
153.1175	77
154.1012	18
155.1074	30
156.1248	8
157.1117	25
158.1301	6
159.1011	8
160.0888	17
161.1035	16
162.1179	18
163.0905	14
164.1175	9
165.1139	65
166.1311	13
167.1185	15
168.1089	27
169.102	40
170.1023	15
171.0871	68
172.0915	15
173.0929	31
174.0976	23
175.0979	6
176.1035	11
177.1148	6
178.1299	19
179.0999	11
180.1093	11
181.0971	100
182.1157	19
183.1061	20
184.093	35
185.0915	35
186.1161	15
187.1019	11
188.1022	6
189.0977	7
190.081	5
191.1282	6
193.1071	13
194.1282	10
195.1022	17
196.1096	7
197.0914	47
198.0771	34
199.0986	27
200.1011	21
201.0963	25
202.0867	16
205.0842	4
207.0998	8
208.0786	7
209.0983	50
210.0842	24
211.0849	31
212.0774	10
213.0947	17
214.1008	18
215.1121	27
216.1161	12
219.0744	4
221.086	5
222.0889	5
223.0916	9
224.0685	9
225.0878	12
226.0592	36
227.0727	46
228.0672	26
229.0636	47
237.0333	7
238.0686	6
239.0672	9
240.0879	18
241.0524	10
242.0643	11
242.9631	5
250.078	3
250.909	2
252.0241	5
254.0952	6
256.0933	17
257.0927	8
258.0818	5
266.016	9
268.0205	72
269.0518	24

NAME: alpha-cyano-4-hydroxycinnamic acid; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 190.04987
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: N#CC(C(O)=O)=Cc(c1)ccc(O)c1
INCHI: InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+
INCHIKEY: InChIKey=AFVLVVWMAFSXCK-VMPITWQZSA-N
COLLISIONENERGY: 
FORMULA: C10H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00044;
Comment: PrecursorMz=190.04987, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 20
22.95334	999
39.11162	107
45.15039	38
50.05144	38
51.12033	93
52.13933	52
53.07163	55
62.08643	46
63.11353	121
64.18299	26
65.14629	106
71.87859	211
89.08774	105
91.09181	46
117.1309	48
118.1593	33
122.0618	27
144.1594	65
145.2088	35
172.1428	271

NAME: alpha-cyano-4-hydroxycinnamic acid; MALDI-TOFTOF; MS2; CE
PRECURSORMZ: 212.03181
PRECURSORTYPE: 
INSTRUMENTTYPE: MALDI-TOFTOF
INSTRUMENT: JMS-S3000
Authors: JEOL Ltd.
License: CC BY-NC-SA
SMILES: N#CC(C(O)=O)=Cc(c1)ccc(O)c1
INCHI: InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+
INCHIKEY: InChIKey=AFVLVVWMAFSXCK-VMPITWQZSA-N
COLLISIONENERGY: 
FORMULA: C10H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank JEL00045;
Comment: PrecursorMz=212.03181, PrecursorType=, InstrumentType=MALDI-TOFTOF, CE=
Num Peaks: 41
23.03856	999
23.86116	2
26.09547	2
27.08824	1
29.06396	3
38.06945	4
39.08648	11
40.09004	3
45.05999	1
49.07763	2
50.07069	7
51.06769	8
52.10059	2
53.08202	3
55.08529	3
61.07154	2
62.08203	4
63.09479	9
64.10588	2
65.09757	6
68.07545	2
71.93659	1
74.04027	2
75.08772	3
76.09956	3
77.09297	4
88.09539	2
89.10288	8
90.1152	1
105.0455	1
114.0556	1
115.0842	2
116.0662	3
118.1112	2
119.115	2
143.0547	3
144.0882	2
167.0078	4
172.0149	2
189.086	5
206.9633	6

NAME: Alloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 564.4
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C#CC(=C2C)C(C)(C)CC(C2)O)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
INCHIKEY: InChIKey=DVICWXUADSCSLL-DDEWRDOISA-N
COLLISIONENERGY: 3
FORMULA: C40H52O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000002; CAS 28380-31-6; LIPIDBANK VCA0051; NIKKAJI J332.267J;
Comment: PrecursorMz=564.4, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 515
15.0186	2
22.978	1
26.0062	3
27.0153	26
28.0238	2
29.0262	30
30.0179	1
31.0063	4
37.0029	4
38.0071	10
39.016	68
40.0211	6
41.0307	122
42.023	2
43.026	84
44.0173	3
45.0241	4
49.0097	2
50.0063	27
51.0154	57
52.0248	16
53.0297	72
54.0209	2
55.0433	123
56.0563	3
57.0583	69
58.0686	1
59.0433	12
60.0455	2
61.0161	6
62.0108	21
63.0203	62
64.0245	12
65.0292	73
66.0415	8
67.0446	76
68.0383	3
69.0489	87
70.0571	1
71.0374	33
73.0237	3
74.0003	26
75.0205	33
76.0194	17
77.0275	189
78.0325	35
79.0392	118
80.0401	9
81.0539	95
82.0341	3
82.5334	1
83.0585	48
84.039	2
85.0524	96
86.0063	13
87.0183	21
88.0266	10
89.0373	39
90.0504	9
91.053	356
92.0593	20
93.0704	105
94.0562	6
94.5232	1
95.0785	66
95.531	1
96.0706	3
97.0687	10
98.0246	11
99.0345	9
100.0294	3
101.055	16
102.0524	32
103.0531	75
104.0648	28
105.0691	342
106.0765	18
107.0804	106
108.0601	6
109.0785	39
109.4705	1
110.0191	7
111.0514	12
112.0482	2
113.0266	12
114.0439	13
115.0414	279
116.0457	84
117.0528	147
118.0548	22
119.0649	272
120.067	13
121.0692	75
122.0255	8
123.0534	21
123.5415	1
124.0393	2
125.0564	7
126.0273	23
127.0306	119
128.0325	322
129.0343	279
130.0414	84
131.0511	163
132.0484	25
132.4872	2
133.0536	90
134.0395	10
135.0527	25
135.5194	1
136.0372	3
137.0421	12
138.0082	7
139.0222	68
140.051	22
141.0326	274
142.0415	197
143.05	262
144.0512	64
145.0631	131
146.0539	14
147.0817	76
148.066	5
149.0805	19
150.0457	20
151.0509	55
152.0458	185
153.0513	189
154.0606	79
155.068	248
156.0804	124
157.0853	209
157.5523	4
158.0868	48
158.5331	2
159.0976	62
160.0923	12
161.0921	17
162.0772	8
163.0631	40
164.0934	32
165.0738	384
166.0845	108
167.0946	214
168.1	76
169.1027	195
170.1061	68
171.1102	120
172.1136	20
173.122	64
174.0674	10
175.0913	22
176.0663	50
177.083	43
178.0664	231
179.0732	297
180.0848	107
181.0858	204
182.0888	70
183.091	142
184.0938	31
185.0944	46
186.0656	9
187.0717	27
188.0612	15
189.0484	150
190.062	56
191.0646	192
192.0693	133
193.0731	253
194.0804	101
195.0882	187
196.0922	43
197.0954	89
198.099	16
199.0831	28
200.0419	29
201.0845	33
202.0543	164
203.0634	151
204.073	59
205.0745	156
206.0852	100
207.092	199
208.1036	70
209.1042	113
210.1139	26
211.1053	48
212.1014	11
213.085	49
214.1009	18
215.0767	166
216.0863	76
217.1006	149
218.1067	62
219.1161	147
220.1187	68
221.1348	121
222.1353	33
223.1436	64
224.1071	21
225.1409	28
226.098	64
227.1195	53
228.1106	62
229.1147	136
230.1293	65
231.1326	133
232.1349	57
233.142	119
234.1523	41
235.147	69
236.1566	18
237.1418	42
238.1361	12
239.1059	91
240.1257	31
241.1123	79
242.1241	46
243.1289	111
244.1413	50
245.1439	106
246.1468	43
247.1559	81
248.1551	25
249.1721	49
250.1061	28
251.1604	31
252.1169	59
253.1265	67
254.1463	27
255.1485	74
256.1555	40
257.1569	87
258.1659	33
259.1752	71
260.1702	24
261.1713	51
262.1698	12
263.1436	48
264.1456	14
265.139	59
266.1518	32
267.1679	75
268.1813	32
269.1744	72
270.1736	33
271.1879	57
272.182	21
273.1965	43
274.1641	18
275.1938	27
276.1575	33
277.1759	37
278.1652	22
279.1723	52
280.1812	26
281.1992	68
282.1894	34
283.1932	50
284.1927	20
285.1985	43
286.1926	13
287.187	34
288.1939	10
289.1518	43
290.1541	17
291.1699	33
292.1491	16
293.1772	43
294.1819	21
295.1854	47
296.1905	17
297.1915	33
298.1882	13
299.1926	28
300.1365	17
301.1738	25
302.1478	21
303.1515	32
304.1687	13
305.1581	34
306.1624	15
307.1714	42
308.1998	16
309.1825	29
310.1877	13
311.1797	24
312.2193	9
313.1555	28
314.1732	10
315.1542	23
316.1635	13
317.1655	32
318.1707	13
319.1836	38
320.1758	13
321.1772	27
322.1846	10
323.1908	20
324.1689	9
325.2036	16
326.139	13
327.1801	17
328.1663	8
329.1913	25
330.1884	12
331.1948	31
332.2138	12
333.2151	45
334.2152	19
335.202	24
336.1935	9
337.2133	16
338.2319	5
339.1808	15
340.1654	7
341.1844	14
342.1769	8
343.1902	19
344.1934	9
345.2086	30
346.215	13
347.2216	33
348.2165	7
349.2263	13
350.2066	5
351.193	10
352.2003	6
353.2019	12
354.1976	3
355.1875	11
356.2178	6
357.2184	18
358.2083	8
359.2339	25
360.2388	14
361.2363	13
362.2355	6
363.2274	10
364.2165	4
365.2339	8
366.265	3
367.2142	7
368.2038	5
369.2501	10
370.2713	5
371.2553	18
372.2609	5
373.2557	19
374.2223	6
375.2382	9
376.2497	3
377.2823	6
378.2509	2
379.2658	7
380.2733	3
381.2244	7
382.2278	3
383.2313	8
384.2483	3
385.2445	12
386.229	5
387.2718	8
387.7059	2
388.252	3
388.6071	1
389.2741	7
390.1516	2
391.2604	4
392.268	2
393.2562	5
394.2192	2
395.2555	10
396.2739	3
397.2701	6
398.2365	4
399.2717	8
400.2831	6
401.2663	7
402.3661	2
403.2404	5
404.2694	2
405.27	5
406.3034	3
407.2908	4
408.2484	2
409.2912	8
410.3057	2
411.3024	8
412.2858	3
413.2574	6
413.7186	1
414.347	3
415.2754	5
416.2652	3
417.2998	5
418.4018	2
419.3112	5
420.1935	2
421.293	4
422.1374	2
423.2549	5
424.2413	4
425.2874	7
425.6665	2
426.3098	3
427.2621	4
429.1297	4
430.1897	2
431.3066	6
432.337	2
433.2839	5
435.0898	5
436.3625	3
437.2784	5
438.3123	3
439.3269	5
441.325	5
442.8331	7
444.2324	4
445.2579	6
446.3135	2
447.2645	5
447.7281	1
448.3053	3
449.3118	7
450.2646	2
451.3161	4
451.7634	2
452.4022	3
453.1876	2
455.2753	4
455.5905	2
456.3496	2
457.3238	11
457.6571	3
458.4102	3
459.3279	17
460.3069	3
461.262	6
462.2874	3
463.31	9
464.3207	9
465.312	5
466.3378	3
467.3681	2
469.1449	4
470.3235	3
471.3273	5
472.361	34
473.3424	5
475.3295	7
476.3021	3
477.3018	8
478.3255	4
479.3403	11
479.8687	1
480.3431	2
481.3206	1
482.0062	1
483.3724	2
484.3829	3
485.3561	3
486.4102	1
487.2564	3
487.539	1
489.2063	6
490.4565	3
491.3419	4
492.3484	3
493.3222	5
494.3693	2
495.2863	2
496.35	2
499.1869	2
500.1371	2
501.3193	4
503.1093	3
504.3337	4
505.3651	8
506.3261	4
506.7244	2
507.3846	3
508.3571	4
509.2711	1
510.4733	2
511.2514	1
511.816	1
513.3963	2
513.6921	1
514.2925	1
515.2949	4
516.2885	3
517.4224	3
518.4011	2
519.4082	8
520.4213	10
521.3613	6
525.0844	7
531.1705	63
531.9496	4
533.3747	12
534.3572	10
535.3024	6
536.4734	3
546.4074	97
549.3766	999
550.3674	26
564.3118	999
567.3626	31
568.1418	17
569.111	8
570.6307	3
572.0622	2

NAME: Antheraxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=C(C=CC=C(C=CC(O3)(C3(C)2)C(CC(C2)O)(C)C)C)C)=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
INCHIKEY: InChIKey=OFNSUWBAQRCHAV-OYQUVCAXSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000003; CAS 25494-44-4; LIPIDBANK VCA1012; NIKKAJI J17.014C;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 622
2.1891	1
4.2684	1
6.9166	1
8.2092	1
10.1287	1
14.0047	1
14.9931	3
22.8094	1
24.6559	1
25.9886	3
26.9878	29
27.9962	3
29.0006	29
30.008	1
30.9918	4
31.2321	1
33.0053	1
36.9813	3
37.9721	8
38.9867	77
39.9949	10
40.3146	1
40.9952	154
42.0031	5
42.9767	275
43.9774	5
44.9786	7
46.9767	1
48.955	2
49.9544	21
50.9705	54
51.9819	21
52.9754	85
53.4126	1
53.6452	1
54.0006	6
54.334	1
54.9871	202
56.0015	6
57.0007	143
58.0047	2
58.9806	27
60.0052	1
60.9299	3
61.9483	12
62.966	43
63.9531	8
64.9718	75
65.9809	13
66.3969	1
66.9876	129
67.992	6
68.9912	151
70.0006	5
70.9777	38
71.9749	1
73	3
73.9678	12
74.966	13
75.9752	10
76.9732	217
77.9796	48
78.9851	222
79.9751	29
80.9904	189
81.9928	9
82.9953	86
83.9393	3
84.3376	1
84.9925	115
85.987	4
86.362	1
86.976	25
87.5171	1
87.9662	3
88.9938	24
89.9848	9
90.9903	444
92.0022	44
93.0002	306
93.9895	16
94.5081	2
95.0106	238
95.9952	15
96.9998	35
97.9983	5
99.0208	9
100.0317	2
100.9726	4
101.2161	2
102.0096	24
103.018	90
104.0089	35
105.0128	518
106.0087	59
107.0246	240
107.5249	3
108.0093	20
109.0158	149
110.0157	11
110.4068	1
111.0088	25
112.0415	3
113.0238	14
113.9922	9
114.9874	220
115.9928	85
116.9939	221
117.9938	46
118.998	530
119.9965	64
120.9936	227
121.9693	30
122.9878	112
123.9805	10
124.9517	143
125.9987	14
126.9724	86
127.9761	248
128.9826	294
129.9874	121
130.9849	326
131.985	63
132.9849	269
133.9889	30
134.9824	174
135.9814	59
136.9644	73
137.9631	8
138.9687	39
139.9301	12
140.9701	222
141.9776	206
142.9831	353
143.9883	130
145.0019	409
145.9988	42
146.9967	174
147.9868	20
148.9941	96
149.989	21
150.9878	166
151.9965	110
153.0002	133
154.0062	75
155.0058	240
156.0152	169
157.0254	380
158.0276	80
159.0337	249
160.0317	35
161.0365	86
162.0361	30
163.0426	90
164.0289	24
165.0235	312
166.0398	75
167.039	171
168.0404	80
169.0499	215
170.0523	96
171.0599	204
172.0698	60
173.0669	143
174.1038	27
175.0708	106
176.0309	24
177.0459	50
178.0375	105
179.0282	178
180.0377	148
181.0463	348
182.0496	85
183.052	219
184.0672	57
185.0603	115
186.0449	27
187.0514	65
188.0448	14
189.0359	97
190.0548	39
191.0303	91
192.0322	59
193.0362	199
194.0529	75
195.0474	195
196.0394	55
197.0624	186
198.048	41
199.0508	82
200.0404	16
201.0672	53
202.0334	48
203.046	85
204.0607	34
205.0468	78
206.041	57
207.0587	167
208.0663	64
209.0605	134
210.0705	35
211.078	95
212.0783	23
213.0683	46
214.0925	14
215.0681	67
216.0748	27
217.0605	71
218.0636	30
219.0702	90
220.0864	43
221.0877	231
222.0972	37
223.104	92
224.1097	26
225.1066	52
226.093	21
227.1232	33
228.1012	23
229.0997	53
230.0986	22
231.1031	53
232.1252	29
233.1168	69
234.1351	45
235.1198	71
236.0987	19
237.1135	52
238.1179	18
239.1195	42
240.134	14
241.0836	31
242.105	14
243.1081	41
244.1224	20
245.1526	37
246.1071	24
247.1163	59
248.1444	19
249.1232	41
250.1256	16
251.1735	29
252.1268	20
253.1302	31
254.1262	10
255.1396	31
256.1565	12
257.128	47
258.1335	19
259.144	42
260.1408	16
261.1394	37
262.1508	13
263.1673	30
264.1949	16
265.2057	25
266.2199	14
267.1907	20
268.1149	10
269.1768	25
270.1797	10
271.1782	41
272.1754	21
273.1666	25
274.1956	23
275.2009	32
276.1368	9
277.2122	23
278.0814	7
279.1604	18
280.2538	5
281.1706	20
282.1926	12
283.1866	29
284.1997	15
285.2099	34
286.1937	31
287.1903	37
288.2076	9
289.1984	22
290.1048	9
291.212	12
292.2034	8
293.1841	10
293.5397	2
294.1101	4
295.2181	14
296.2355	8
297.1983	33
298.202	18
299.1668	56
300.1647	9
301.177	15
302.2633	7
303.2163	16
304.2183	12
305.2079	10
306.1207	2
307.1909	13
308.1968	4
309.1605	12
310.1763	10
311.1514	30
312.1975	34
313.2155	18
314.2479	6
315.227	12
315.6017	2
316.2047	3
316.5574	1
317.2597	13
318.1276	7
319.2098	9
320.2639	3
321.1669	11
322.2466	6
323.2051	12
323.6671	2
324.2222	8
325.1873	55
326.2679	5
327.1766	7
328.2292	3
329.2408	6
329.6986	2
330.2669	5
331.2426	7
332.1427	6
333.2183	8
334.2925	5
334.6148	2
335.2621	14
336.2294	9
337.2679	32
338.204	7
338.6382	1
339.2429	9
340.1683	2
340.6231	1
341.2375	7
342.2185	3
343.247	6
344.2725	5
345.2176	7
346.2435	3
347.2411	10
347.8814	2
348.2767	7
349.2904	14
350.1936	9
351.2503	23
352.2376	344
353.2883	16
354.1604	4
354.8062	1
355.3792	3
356.269	3
357.2997	8
358.3085	3
359.2747	10
360.2679	6
361.3073	14
362.3275	11
363.3071	24
364.2837	21
365.2715	70
366.2309	2
367.07	2
367.4628	2
367.808	1
368.9451	2
369.951	1
370.3359	3
370.6005	2
371.2944	7
372.3117	10
373.2657	10
374.3419	8
375.2676	17
376.3076	35
377.2768	14
378.2902	23
379.2466	12
380.2253	3
381.2787	5
382.0612	2
383.0007	3
384.5646	2
385.3586	6
385.7136	3
386.3445	9
387.4049	15
388.3355	20
389.3185	23
390.3017	3
391.3056	23
391.9495	3
392.3604	3
393.2899	2
393.9197	1
394.4576	1
395.3509	2
396.3856	2
397.2679	5
398.252	6
398.6616	1
399.2823	6
399.7808	1
400.4984	3
401.3098	7
402.3245	68
403.3329	32
404.3463	253
405.3598	5
405.7871	3
406.34	3
407.2043	3
408.1593	2
408.7537	1
409.2611	3
409.7749	2
410.4156	3
411.3165	5
412.2841	5
413.3882	4
414.3465	6
415.3588	6
416.3839	10
417.3329	18
418.3868	3
419.317	25
420.1616	2
420.722	1
421.4031	2
422.3257	3
422.6163	1
423.3737	3
423.9312	1
424.3537	3
425.3765	9
426.3718	10
427.389	2
428.3636	8
428.8445	2
429.3858	4
430.3287	10
431.3639	48
432.3229	94
433.382	8
434.2999	2
434.9288	1
435.3688	2
436.1534	2
437.3607	5
438.3345	125
439.3101	6
440.4398	3
441.3488	6
441.959	1
442.4151	2
443.329	3
443.6883	1
444.2986	6
444.7294	1
445.351	11
446.3208	3
447.3209	5
448.3067	3
449.0287	2
449.4214	5
449.7204	2
450.3439	2
451.3825	7
452.2016	3
452.4164	2
452.7186	1
453.3804	3
453.6795	1
454.1218	2
454.5529	2
455.4216	5
455.9276	1
456.8426	6
457.4998	3
458.1682	5
458.5327	3
459.3555	3
459.7837	2
460.3933	3
461.2843	2
462.0587	3
463.3196	3
464.3756	21
465.3315	10
465.7371	3
466.2747	2
467.14	2
468.4461	4
469.3418	6
470.158	3
470.8279	2
471.5439	5
472.0436	3
472.6929	5
473.4075	10
474.8319	14
475.9605	8
477.4076	17
478.3182	8
478.5586	5
479.3706	5
480.1524	1
480.5808	1
481.0617	2
481.3929	3
481.8579	2
482.1064	1
482.7243	3
483.4521	6
489.3978	42
490.3571	38
491.4294	140
492.4334	81
493.0714	10
493.8527	8
494.2967	3
494.7534	4
495.4473	3
496.4213	3
496.8112	2
497.3556	2
498.4045	3
499.4057	4
499.7368	1
500.4803	2
500.9467	1
502.4211	10
502.6902	5
504.4592	999
505.5118	16
506.3272	5
507.3178	2
508.436	3
509.7246	4
510.4032	3
511.3352	6
511.6219	2
512.5349	3
513.2932	2
513.6262	1
513.9975	2
514.27	1
515.1591	1
516.4317	4
517.2257	1
517.6943	3
518.3311	2
518.7647	2
519.0919	1
519.4255	1
519.6828	1
520.1752	1
520.6533	2
521.3316	2
521.9623	1
522.7868	1
523.4477	5
523.8766	1
524.4899	7
525.4878	6
526.4443	24
527.3597	3
528.5245	4
528.7772	2
529.5687	3
530.5016	3
531.3583	1
531.867	3
532.8192	3
533.1593	1
533.5758	3
533.9478	2
534.4534	1
534.7411	2
535.1052	1
535.6425	3
536.4963	1
537.3326	3
537.6539	4
538.468	3
539.403	8
540.4478	19
541.5419	16
542.5057	5
543.2103	2
543.6096	2
543.9468	1
544.4924	2
544.9696	1
545.7236	2
546.3599	1
546.7131	1
547.5499	4
548.5999	11
549.4272	3
550.3612	4
551.5355	31
552.2882	3
552.6876	3
553.512	10
554.5353	14
555.5745	14
556.6648	13
559.0779	9
561.6094	12
565.5065	36
566.5759	572
567.5308	62
568.5017	49
569.5252	561
570.6124	14
584.4319	999

NAME: Astaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 596.39
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C(C)(C)2)=C(C)C(=O)C(O)C2)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
INCHIKEY: InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000004; CAS 472-61-7; LIPIDBANK VCA0002; NIKKAJI J11.883D;
Comment: PrecursorMz=596.39, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 767
1.7636	2
4.5633	1
4.7181	1
6.7161	2
7.3887	1
14.0242	1
15.0271	6
16.3774	1
19.0371	1
22.9941	2
25.0116	1
26.0095	8
27.0249	52
28.0375	5
29.0347	59
30.016	3
31.0141	8
31.9294	1
35.9301	1
37.002	6
37.3451	1
38.0141	25
39.0267	153
39.7555	1
40.0297	20
41.0429	276
42.0299	8
42.5898	1
43.0322	247
44.0353	6
45.0333	7
47.032	1
48.0218	1
48.3359	1
49.026	4
49.2737	1
50.0226	50
51.0251	110
51.5561	1
52.0335	41
53.0394	193
54.0486	7
55.0489	358
56.0557	5
57.0615	90
58.0202	3
59.0517	17
59.7732	1
60.0049	1
61.0139	8
62.0334	32
63.0379	104
64.038	26
65.0436	164
66.0495	29
67.0531	199
67.5039	1
68.0429	10
69.0618	209
70.0375	6
70.4371	1
71.0485	69
71.447	1
72.0105	2
73.0364	12
73.7089	2
74.0244	34
74.4956	1
75.0351	44
75.6288	4
76.0127	20
77.0378	478
78.0517	100
79.0529	408
80.0533	38
81.0711	435
82.0388	8
83.0518	112
84.0302	6
84.3396	1
85.0567	114
86.031	13
86.6305	1
87.028	29
87.4017	4
88.0396	10
89.0389	82
90.0637	29
91.0639	974
92.0611	70
93.0809	426
94.0759	36
94.6009	1
95.0906	231
96.0493	15
96.3675	1
97.0857	41
98.043	8
99.0409	11
99.5945	1
99.9994	2
101.0609	15
102.0663	68
103.0653	200
103.5857	4
104.0676	79
105.083	990
106.0835	81
107.0985	433
108.088	40
108.5097	3
109.1001	222
110.0676	13
110.599	1
111.0775	76
111.4873	2
112.0228	4
113.0402	18
113.3072	4
114.0523	18
115.0504	563
116.0643	194
117.0613	510
118.0669	97
119.0741	999
120.0685	123
120.4584	4
121.0743	325
121.6121	2
122.0716	49
122.4927	2
123.0689	115
124.0675	64
125.0762	90
126.0315	41
127.0472	211
128.0396	679
129.045	764
130.053	256
131.0609	609
132.057	167
133.0703	585
134.0718	128
135.0759	475
136.0433	88
136.453	2
137.0354	339
138.0232	32
139.0209	106
140.0548	44
141.0372	553
142.047	485
143.0608	852
144.0611	278
145.0653	786
146.0749	104
147.0783	475
148.0737	31
149.0732	111
150.0558	43
151.0571	129
152.0491	295
153.0538	362
154.0609	213
155.075	607
156.078	385
157.0894	716
158.0943	171
159.103	456
160.0872	83
161.1096	299
162.1045	52
163.0942	102
163.4298	12
164.0787	49
165.0805	605
166.0876	185
167.103	436
168.1072	178
169.1107	502
169.6059	8
170.1295	206
171.1238	375
172.1247	123
173.134	311
174.1033	62
175.1291	139
176.0576	55
176.3818	8
177.112	105
178.0765	323
179.0885	478
180.0967	205
181.0935	450
182.1046	178
183.1057	461
184.112	130
185.1084	294
186.116	72
186.4105	8
187.1076	162
188.1013	63
189.0789	248
190.092	80
191.0678	212
192.0685	196
193.0865	351
194.0899	197
195.0923	499
196.0908	170
197.099	350
198.0863	79
199.1064	184
200.052	54
201.1037	116
201.4621	11
202.0764	147
203.0665	207
204.0816	58
205.088	204
206.0934	149
206.4881	11
207.0932	309
208.0951	134
209.1113	329
210.1019	86
211.116	242
212.1106	41
213.1057	118
214.1105	31
214.4111	11
215.0942	180
216.0969	94
217.1062	170
218.1083	78
219.1124	200
220.1154	122
221.1327	229
222.1165	87
223.144	213
224.1488	45
225.154	137
226.1132	59
227.1394	94
228.1086	64
229.1342	151
230.098	76
231.129	162
232.1325	88
233.1404	181
234.1471	72
235.1511	147
236.1461	46
237.1773	108
238.1592	45
238.4824	7
239.1414	115
240.152	38
241.1521	97
242.1276	44
243.1346	83
244.1358	67
245.1451	119
245.6297	4
246.1579	55
247.1446	128
248.144	44
249.1766	109
250.1581	30
251.1555	76
252.1454	59
253.1622	74
254.1309	26
254.6529	4
255.164	77
256.1568	45
257.1671	87
257.5535	7
258.1606	36
258.5376	8
259.1461	82
260.1803	41
260.6325	6
261.1741	105
262.2105	33
263.1705	77
264.2373	22
265.1635	72
265.5929	6
266.1792	27
266.5147	6
267.1764	44
267.7112	6
268.1629	24
268.4375	5
269.1529	66
270.1651	31
271.1839	88
272.1857	25
272.6569	3
273.2114	76
273.7267	5
274.2216	24
275.1991	73
276.1707	24
277.1965	50
277.6329	2
278.2028	22
279.192	43
280.1895	16
281.1934	43
282.1819	18
283.1785	52
284.2036	26
284.6581	7
285.2055	55
286.2359	24
286.5774	6
287.2162	56
288.2456	25
289.1934	66
290.1414	171
291.1495	29
292.2602	13
293.179	34
294.2224	11
295.178	38
296.1794	23
297.1969	106
298.2161	25
299.1867	63
299.6264	2
300.1891	17
300.6163	2
301.2091	40
302.1819	26
303.2039	33
304.1378	9
304.3461	5
305.146	17
305.6479	3
306.1813	15
306.5144	4
307.16	32
308.1642	10
308.6237	3
309.2159	43
309.6408	2
310.1257	8
310.5254	2
311.2048	44
312.1956	13
313.2135	32
314.1984	6
314.4276	3
315.1803	26
316.1877	8
316.6385	4
317.1812	21
318.1985	6
319.1337	17
319.7209	3
320.1989	8
321.2122	26
322.1796	7
322.4678	5
323.1916	27
324.1104	17
324.6934	2
325.2083	11
325.6647	2
326.2399	8
326.5728	5
327.1877	19
328.1072	9
328.3387	4
328.6922	1
329.2091	28
329.7356	2
330.2082	8
331.2361	15
331.5771	2
332.0991	7
332.4243	2
333.2002	18
333.7668	4
334.1683	7
335.2048	21
335.7065	2
336.2415	6
337.1497	11
338.174	9
339.1948	20
340.2206	3
341.2751	23
342.1743	6
342.8167	3
343.1895	12
344.4128	5
345.1728	11
346.0885	4
347.2187	16
348.2188	3
349.2303	24
350.2419	13
351.2394	50
352.2211	8
353.1951	11
353.8243	1
354.2121	3
354.665	3
355.2484	9
356.1258	3
356.3754	1
356.5995	1
357.2816	15
358.2722	4
358.6062	2
359.2201	5
359.7481	1
360.2412	4
360.5482	2
361.2164	20
361.5521	3
361.7303	2
362.2092	13
363.2292	30
364.278	12
365.2567	21
366.1667	3
367.2264	8
367.6322	2
368.256	6
369.2874	4
370.2218	5
370.6151	3
371.3331	6
372.1356	5
372.5576	1
373.2838	14
373.8014	1
374.3366	7
375.2542	25
375.705	1
376.2961	21
377.2521	52
378.2242	14
379.2666	11
379.9321	2
380.2488	4
380.6372	1
381.2613	6
382.1878	3
382.6655	3
383.2292	6
383.9299	2
384.3344	2
385.1706	7
386.2298	7
387.2637	10
388.2006	7
389.1854	13
389.7193	1
390.2133	17
390.7935	2
391.3339	8
392.1931	2
392.8228	1
393.3856	6
393.6631	2
394.1892	2
394.7267	1
395.2609	4
396.1157	1
396.5017	2
397.1797	7
398.1224	3
398.4973	2
399.2488	6
399.8839	1
400.2413	1
400.7376	1
401.3488	11
402.2937	5
403.253	7
403.6409	4
404.2859	1
405.2534	7
405.4562	3
406.2354	3
407.2159	8
407.6839	1
408.3531	2
408.6885	2
409.278	4
409.8083	1
410.1965	2
411.2909	6
412.2457	3
413.1639	6
414.1732	5
414.4299	2
414.7073	2
415.3228	13
416.3307	12
417.3195	24
418.2653	11
419.3293	4
420.4572	2
421.1609	2
421.5359	3
422.3896	2
423.138	2
424.1068	3
424.6463	1
425.2257	6
426.0191	3
426.4645	1
427.2468	8
427.531	2
428.2863	10
428.7749	3
429.2728	11
430.2825	13
431.278	6
431.6418	2
432.2848	3
433.3284	4
434.0098	2
434.6944	1
435.269	1
435.6872	1
436.2522	4
437.0248	2
437.309	2
438.2461	5
438.5717	3
439.4004	5
440.3776	6
441.2751	8
441.6983	2
442.2732	43
443.1676	305
444.3017	6
445.3161	5
445.9791	1
446.2539	4
446.5879	3
447.2941	4
448.093	1
448.3583	2
448.8984	2
449.2948	9
450.3528	6
450.6868	1
451.2558	7
452.1478	5
452.5442	2
453.318	7
453.593	3
454.3172	2
454.9088	2
455.4268	3
456.2504	3
456.7205	3
457.3362	4
457.688	2
458.347	2
459.2091	3
459.5306	4
460.1032	3
460.8503	3
461.255	3
462.0133	2
462.5269	4
462.8917	3
463.4309	6
463.8566	3
464.2134	3
464.6326	2
465.2701	7
466.2128	3
467.2339	7
467.9419	3
468.6786	9
469.3755	7
469.7127	4
470.3729	7
470.9915	4
471.3608	7
471.6837	3
472.2832	3
472.6541	3
473.6677	4
474.2354	4
475.3755	10
475.8008	3
476.3781	3
476.6676	3
477.0562	2
477.3569	5
478.0878	3
478.3469	2
478.9259	5
479.3802	4
479.7433	2
480.188	3
480.7111	1
481.6678	6
482.3765	37
482.8437	6
483.2517	8
483.5397	4
484.1222	7
484.6982	9
485.4184	10
486.0745	8
486.6939	9
487.3101	9
487.6398	6
488.4721	8
489.3413	8
490.3322	10
491.2287	2
491.6386	2
492.1973	2
493.2692	4
493.5761	2
494.4747	7
494.9064	2
495.3397	3
495.9745	1
496.5182	5
496.7389	2
497.4441	6
497.9622	3
498.4932	3
498.9938	2
499.3537	1
499.7295	3
500.5821	5
501.2587	4
502.2233	5
503.3752	9
504.3367	179
504.8871	6
505.2615	10
505.5671	9
506.0007	3
506.4248	2
507.2025	4
507.6234	4
507.9466	2
508.3547	5
509.3822	9
510.1777	3
510.6723	5
511.2213	3
511.6967	2
512.5259	1
513.6401	4
514.0308	1
514.6039	2
515.2828	4
515.5806	3
516.3251	10
517.3131	17
517.8672	2
518.4036	2
518.7079	3
518.9689	2
519.563	3
519.8522	2
520.3793	3
520.5726	2
521.2531	5
521.6541	3
522.3618	6
522.7915	3
523.1653	3
523.4337	2
523.6973	3
523.9578	2
524.4499	13
525.0347	3
525.6163	1
526.1005	2
526.7668	2
527.3214	5
528.0565	4
528.3729	5
528.6222	4
529.3174	2
530.0846	3
530.7591	2
531.2258	3
532.1321	6
532.3495	3
533.2416	7
534.3686	6
535.0513	7
535.4462	7
535.7932	2
536.5462	4
537.213	6
537.464	3
537.9837	2
538.4922	4
539.3334	6
539.8147	2
540.3073	20
540.8527	7
542.017	8
542.684	4
543.3925	6
544.5602	4
545.704	6
546.3823	3
546.9247	4
547.7054	4
548.4382	3
550.1663	34
551.4208	87
552.2818	14
552.986	5
553.402	6
553.8373	6
554.748	6
555.5388	4
556.1022	3
556.7216	3
557.3779	7
558.4041	3
558.8347	4
560.2162	15
560.9976	7
561.598	7
562.3793	10
563.2664	39
564.3676	6
565.2597	7
566.4509	15
567.3959	16
568.3793	38
569.4331	10
570.0424	11
570.5222	7
571.5041	7
572.3342	8
573.2411	11
574.2919	15
575.3093	16
576.3282	10
578.3824	270
579.3823	34
580.3903	62
581.3968	186
582.4736	18
583.2881	22
588.3214	39
596.3306	999
598.8011	186
599.8373	92
600.8145	43
601.862	29
602.5289	19
603.5286	13

NAME: Auroxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C(O2)C=C(C12C)C(CC(C1)O)(C)C)C)C
INCHI: InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33?,34?,39+,40+/m0/s1
INCHIKEY: InChIKey=YLUSVJDFTAATNS-RFIAJWJGSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000005; CAS 27785-15-5; NIKKAJI J17.026G;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 607
9.3849	1
14.0187	1
15.0257	7
18.9967	1
22.9864	1
25.0042	1
26.014	9
27.0228	59
28.0305	8
29.0294	61
30.0372	1
30.7057	1
31.0116	8
37.0035	5
37.2313	1
38.0124	15
39.024	155
40.0249	21
41.0392	299
42.024	9
43.0219	780
44.0228	10
45.0322	19
47.0037	1
48.9942	4
50.0163	40
51.0213	98
52.0311	44
53.0372	179
54.037	11
55.0507	378
55.7243	1
56.0505	12
57.0699	382
58.0702	5
59.0534	79
60.03	2
61.0346	6
62.0223	22
63.0346	73
64.0387	19
65.0471	154
66.0459	39
67.0599	270
68.0577	20
69.0555	289
70.0557	9
71.0441	79
72.0477	1
73.0301	4
74.0211	16
75.044	29
76.0403	22
77.0476	458
78.0515	104
79.0572	418
79.5328	2
80.0448	85
80.5099	1
81.0684	377
82.0551	29
82.5269	1
83.066	174
84.0489	10
85.0706	264
85.5544	1
86.0468	14
86.5842	1
87.051	36
88.0349	7
89.0619	52
90.0656	20
91.0732	920
92.0818	105
93.0887	682
94.0896	50
95.09	654
96.0767	62
97.0849	110
98.0593	8
99.0676	16
100.0751	3
101.057	15
101.4403	3
102.07	46
103.0808	172
104.0852	80
105.0943	989
106.1039	120
107.107	470
108.0975	75
108.478	3
109.1019	366
110.1066	36
110.5109	1
111.0919	57
112.0887	6
113.0773	21
114.0944	14
115.072	440
116.0739	166
117.0773	425
118.0809	100
119.0903	999
120.0897	151
121.0935	535
122.0801	130
123.0853	392
124.0761	46
125.0596	675
126.0589	39
127.0624	149
128.0644	466
129.0677	533
130.0708	231
131.0795	591
132.0823	153
133.0819	495
133.5684	12
134.0886	101
135.079	496
136.0735	244
137.075	234
138.0622	24
139.0403	91
140.062	26
141.0643	388
142.0706	350
143.0809	613
144.0821	212
145.0916	707
146.083	121
147.0873	494
148.0836	75
149.0943	309
150.0912	59
151.0816	686
152.0849	236
153.0861	229
154.0838	120
155.0973	413
156.1028	252
157.1107	586
158.1121	147
159.1188	371
160.1114	75
161.1274	246
162.1187	137
163.1318	322
164.1203	68
165.1156	778
166.1147	149
167.1266	290
168.1318	132
169.1439	382
170.1461	153
171.1509	329
172.1484	107
173.1497	244
174.1426	61
175.1453	236
176.1261	56
177.1362	122
178.1199	210
179.1209	333
180.1408	524
181.1401	987
182.1371	142
183.1393	344
183.6163	6
184.1406	110
185.138	225
186.1468	85
187.144	141
188.1418	53
189.1356	258
190.1499	122
191.1237	209
192.1193	112
193.1294	496
194.1216	127
195.1298	269
196.1447	107
197.1402	263
198.1394	83
199.1406	169
200.1302	53
201.1325	106
202.1093	88
203.1281	170
204.1337	47
205.1182	121
206.1232	99
207.1442	296
208.1426	179
209.1461	229
210.147	77
211.15	182
212.1473	77
213.1574	139
214.165	36
215.1421	135
216.1568	55
217.1456	111
218.155	37
219.1665	185
220.1722	73
221.1846	719
222.1742	73
223.1812	131
224.1919	67
225.1874	113
226.1663	40
227.1875	87
228.1844	49
228.5421	6
229.1847	107
229.6469	4
230.1886	36
231.1975	98
232.1866	44
233.1999	131
234.2094	161
235.2099	105
236.2077	38
237.2091	105
238.2279	86
239.2145	110
240.245	282
241.1995	70
242.1981	37
243.2017	78
244.2025	34
245.2022	81
246.2069	36
247.2229	233
248.2127	33
249.22	71
250.2058	27
251.2075	56
252.2269	36
253.2168	71
254.1929	26
255.2086	59
256.201	25
257.2362	83
258.2261	24
259.2383	98
260.2299	26
261.236	59
262.2424	18
263.2271	50
264.2231	24
265.2351	52
266.2239	15
267.2507	52
268.251	84
268.7136	4
269.2517	57
270.2306	18
271.246	110
272.2633	58
273.2525	64
274.2799	102
275.276	34
276.255	16
277.2769	39
278.2437	12
279.2673	38
280.2518	16
281.2807	48
282.2531	14
283.2763	66
284.2713	30
285.2776	93
286.3016	79
287.2895	156
288.2903	22
289.2724	24
290.2405	15
290.5753	3
291.2878	30
292.307	13
292.631	6
293.2853	28
294.2886	12
295.2864	35
296.2781	12
297.2827	80
298.2828	47
299.2847	204
300.2853	47
301.2703	27
302.2271	9
303.2884	20
304.2899	13
305.2615	25
306.3046	14
307.2862	23
308.26	11
309.2674	45
310.2971	20
311.27	66
312.2875	74
313.2894	67
314.293	8
315.2985	16
316.2867	7
317.2957	15
318.2764	9
319.316	22
320.3193	14
321.2895	18
321.7103	4
322.3472	10
323.2923	29
324.3107	35
325.2927	168
326.3163	26
327.3098	49
328.2924	6
329.2704	9
330.2518	6
330.6877	2
331.3224	18
332.301	9
333.3275	19
334.2157	8
335.311	27
336.3062	12
337.3127	55
338.343	30
339.3399	22
340.3417	164
341.2832	11
341.8161	2
342.3172	6
343.31	9
344.295	4
345.2738	16
346.3307	9
346.603	4
347.321	16
348.3019	12
349.3434	27
350.3597	19
351.341	54
352.3353	607
353.3329	79
354.3849	7
355.3159	7
356.3873	3
357.3504	6
358.3377	6
359.3618	16
360.3652	17
361.3673	25
362.3631	36
363.3287	31
364.3472	26
365.3514	130
366.3683	54
367.3131	7
368.3362	8
369.2079	3
369.7396	1
370.2585	2
370.6816	2
371.3955	8
372.3921	8
373.3537	15
374.3538	19
375.3891	23
376.3895	38
377.3468	59
378.3778	19
379.3834	94
380.3555	6
381.4046	5
382.5129	2
383.3897	3
384.444	2
385.3562	8
386.4714	5
387.3775	51
388.3811	5
389.3673	43
390.3648	36
391.3929	100
392.3651	73
393.4093	14
393.9195	2
394.5225	4
395.3639	2
396.3685	3
397.3477	5
397.6982	1
399.092	5
400.3708	28
401.3568	8
402.4214	14
403.4013	43
404.407	30
405.3999	111
406.3577	5
407.3861	5
408.3537	3
409.3968	5
410.3278	5
410.8662	3
411.448	7
412.3151	3
413.4169	23
413.8983	2
414.418	4
415.5105	6
416.4606	9
417.4381	30
418.4173	112
419.4366	333
420.4415	159
421.4146	7
421.8708	4
422.4742	5
423.3227	3
424.3745	4
425.4072	16
426.4433	11
427.417	42
428.3651	9
429.4303	10
430.3127	4
431.4537	5
432.454	5
433.4368	69
434.3188	4
434.6262	2
435.4187	5
436.0046	1
436.3633	2
436.9958	1
437.4041	1
438.0318	1
438.4738	4
439.4219	16
440.4086	64
441.421	7
442.4302	46
443.3947	5
443.8738	1
444.3929	3
445.4105	6
446.3528	6
447.4074	26
448.4092	185
449.4207	17
450.3025	2
451.048	2
451.4408	2
452.1656	1
452.4959	1
453.4901	18
454.446	132
455.4244	10
456.3772	4
457.0092	2
457.4279	5
458.3407	2
458.9296	1
459.3307	1
459.6419	1
460.3624	3
461.4937	6
461.8163	3
462.4984	4
463.394	4
463.8835	1
464.5031	3
465.2688	4
465.5497	3
466.5215	5
467.3727	7
468.4628	4
469.3446	5
469.9346	2
470.4974	3
471.3777	4
471.9166	4
472.6238	3
473.3535	4
474.0464	1
474.7281	4
475.4194	5
475.8413	3
476.5038	4
477.492	11
478.4322	7
479.4527	7
480.4572	10
481.465	34
481.977	3
483.285	4
484.46	4
485.391	7
486.0219	5
489.3583	11
491.1168	15
492.5044	11
493.4794	21
494.4441	16
495.4241	5
495.9678	2
496.4876	3
497.3955	4
498.5105	4
499.5068	6
504.6741	54
507.488	83
508.4849	93
509.1689	10
510.0808	5
510.9109	3
511.5645	2
512.5858	2
513.4529	6
514.4133	3
515.5939	3
515.936	1
516.5544	4
516.972	1
517.7366	2
518.564	12
520.5192	959
521.5347	36
522.2334	4
522.5587	3
523.4738	3
524.5621	2
524.9692	1
525.4854	3
526.6459	4
527.5035	11
528.5665	3
529.5909	5
529.9453	2
530.824	2
531.5262	2
531.9336	1
532.5125	5
532.9358	1
533.5596	2
533.9734	1
534.5123	4
535.3029	3
535.5852	1
536.4465	3
536.9887	2
537.5004	1
537.9014	2
538.6056	3
539.2249	1
539.6612	3
540.5628	6
541.4966	11
542.5234	20
543.483	6
544.5341	7
545.4471	7
545.9286	2
546.5464	2
547.6298	2
548.129	1
548.5013	2
548.8352	1
549.5864	4
550.3489	2
551.2992	4
552.1211	3
552.7585	2
553.4087	7
554.7638	4
555.5554	37
556.5236	16
557.5032	13
558.5165	5
559.207	6
559.7145	3
560.6766	3
561.7254	4
562.278	2
562.9269	4
563.5245	4
564.4803	9
565.3751	5
567.536	37
568.5691	6
569.5557	19
570.5744	17
571.5402	23
572.6473	15
573.2571	9
582.6042	422
583.6027	138
584.5692	84
585.587	957
600.3977	999
603.9275	118

NAME: 8'-Apoalloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 430.29
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(=CC=CC=C(C)C=CC=C(C)C=O)C=CC=C(C#CC(=C(C)1)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C30H38O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-17,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
INCHIKEY: InChIKey=IKHXVHBELYIQOW-BDQJDLMXSA-N
COLLISIONENERGY: 3
FORMULA: C30H38O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000006;
Comment: PrecursorMz=430.29, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 435
14.0072	1
15.0098	4
22.9762	13
24.9932	2
26.0031	11
27.0092	59
28.0151	6
29.0137	60
30.001	1
30.9974	8
33.2905	1
35.9638	1
36.9997	11
38.0021	25
39.0096	165
40.0098	17
41.0249	251
42.0237	7
43.017	141
44.0131	5
44.6507	1
45.0217	8
47.9802	1
48.9893	5
49.9993	51
51.0099	117
52.0127	39
53.0214	171
54.0283	11
55.0379	216
56.0361	7
57.0489	75
58.049	2
59.0351	13
60.0154	2
60.9945	11
62.0059	39
63.0085	115
64.0243	24
65.0214	159
66.0277	31
66.5884	1
67.0334	150
68.0296	9
69.0337	127
69.5066	1
70.0311	5
71.0315	53
72.0229	1
73.0012	5
73.996	42
75.0144	57
75.4215	1
76.0135	30
77.0212	439
78.0285	97
79.0382	254
80.0423	31
81.0497	140
82.0302	22
82.4979	2
83.0503	62
84.0361	4
85.0525	93
86.0169	21
87.0212	34
88.0376	17
88.351	1
89.0348	76
90.0473	24
91.0483	770
92.0564	63
93.0653	187
94.0594	21
94.5245	4
95.0563	243
95.4713	2
96.0549	16
96.5215	1
97.0582	19
98.0237	19
99.0272	17
100.0478	5
101.0428	29
102.0403	72
103.0425	168
104.0503	65
105.0534	582
106.061	39
106.5116	1
107.0605	150
107.5191	5
108.034	20
108.5534	1
109.0541	70
109.6007	1
110.027	15
110.3974	1
111.034	20
112.0242	6
113.0177	22
113.2599	3
114.0348	31
115.0213	563
116.0344	164
117.0381	315
118.0355	56
119.0447	411
119.5326	3
120.0518	27
120.5414	2
121.0462	124
121.459	3
122.0362	23
122.4784	1
123.0401	46
124.0257	12
125.0264	14
125.5252	2
126.0157	44
127.0201	247
128.0233	634
129.0285	546
130.0413	158
131.0441	291
131.5253	2
132.0468	52
133.0504	144
133.5357	1
134.0451	26
135.0505	77
136.0295	12
136.3702	1
137.0518	21
138.0445	14
139.0271	135
140.0422	35
141.0483	520
142.0562	343
143.065	427
144.069	106
145.076	239
146.0728	40
147.0781	176
147.4931	2
148.0797	23
149.0841	60
150.0431	39
151.06	94
152.0633	357
153.0728	355
154.0841	149
155.0875	439
156.0935	217
157.0957	324
158.0898	69
159.0889	108
160.0853	28
161.079	49
162.0733	19
163.056	69
164.0692	63
165.0564	718
166.0674	206
167.069	364
168.0757	118
169.0817	305
170.085	95
171.0844	183
172.0798	42
173.1003	106
174.0479	20
175.0627	36
176.0468	98
177.0682	81
178.05	421
179.0624	522
180.0696	168
181.0729	357
182.0801	111
183.0865	223
184.0812	51
185.0852	84
186.0942	26
187.0656	50
188.09	27
189.0554	274
190.0617	108
191.0706	352
192.0732	222
193.0863	404
194.0998	143
195.1025	301
196.1	83
197.117	158
198.1063	35
199.1095	55
200.0748	48
201.1192	58
202.0808	294
203.0933	268
204.1029	100
205.106	247
206.1208	158
207.1281	294
208.1357	106
209.1358	191
210.1418	47
211.1381	87
212.1324	25
213.1034	89
214.1074	30
215.0971	303
216.113	142
217.1101	255
218.1244	112
219.1301	244
220.1326	105
221.1388	188
222.134	61
223.1488	112
224.1231	37
225.1328	52
226.1032	91
227.1112	85
228.1059	107
229.1179	224
230.1324	105
231.1369	242
232.1424	113
233.1504	203
234.1519	65
235.1571	116
236.1512	36
237.1568	79
238.1605	25
239.127	139
240.1289	47
241.1311	124
242.1415	63
243.1521	158
244.1584	81
245.1684	177
246.173	77
247.1721	158
248.1797	48
249.1853	96
250.1525	31
251.187	47
252.149	68
253.1487	93
254.16	41
255.1567	105
256.1685	65
257.1714	129
258.1801	60
259.1754	117
260.171	45
261.1843	117
262.1866	29
263.1857	82
264.2112	24
265.1629	69
266.1478	46
267.1704	93
268.1751	40
269.1606	103
270.1508	42
271.1583	88
272.1649	33
273.1728	74
274.1557	31
275.1937	56
276.1667	31
277.1697	54
278.1431	19
279.1658	52
280.1658	35
281.1592	77
282.1699	39
283.1579	76
284.1598	31
285.1618	72
286.1629	23
287.1801	52
288.1849	16
289.1739	37
290.1642	20
291.1718	28
292.1339	16
293.1681	44
294.1877	25
295.1947	44
296.1631	23
297.1625	60
298.1769	27
299.1872	58
300.1976	20
301.2024	33
302.1845	14
303.1976	24
304.1812	11
304.4865	2
305.1934	24
306.1704	14
307.1795	31
308.2025	14
309.1753	27
310.1871	14
311.2003	34
312.1895	21
313.1995	47
314.2439	13
315.2187	33
316.1924	12
317.2109	36
317.6612	3
318.1917	8
319.2289	20
320.2214	8
321.19	13
322.1783	12
323.2188	35
324.2226	14
325.1933	28
326.1962	12
327.2267	30
327.6475	3
328.2563	11
329.2068	32
330.2492	18
331.224	29
332.2357	12
333.2349	31
334.2146	11
335.226	22
336.2321	5
337.235	12
338.2527	31
339.2191	17
340.2108	9
341.2197	20
341.66	2
342.2621	8
343.246	17
343.5568	3
344.2427	11
344.5363	3
345.2372	20
345.68	2
346.2467	12
347.2368	16
348.2741	16
348.795	2
349.2483	8
349.7854	2
350.2296	8
350.5131	2
351.258	28
351.7297	2
352.2234	4
352.5964	2
353.2129	13
354.2382	8
355.2636	17
356.2259	10
357.2491	12
358.2519	9
359.257	19
360.238	12
360.5184	3
361.1916	8
361.7983	2
362.3694	5
362.6842	2
363.2012	6
363.5887	2
364.2273	5
364.491	2
365.1572	5
365.6996	1
366.2718	4
367.2454	12
367.8039	2
368.3212	6
369.2858	12
369.6781	3
370.2586	10
371.2589	53
372.2468	17
373.2324	14
374.2766	10
374.5842	3
375.3049	5
375.5482	3
376.2518	3
377.0656	3
378.4153	4
379.2351	7
379.6215	3
380.2144	4
381.2545	14
382.195	7
383.2744	14
384.2643	9
384.6027	4
385.2532	23
386.2674	26
386.7011	5
387.2885	24
388.2352	13
391.7322	14
393.8306	15
395.1084	14
397.1591	156
398.172	7
399.2423	30
400.2852	37
401.2546	66
402.2747	21
403.0822	4
403.4154	2
406.7808	9
412.2757	329
413.2777	58
415.2741	999
416.266	11
416.7723	1
417.3545	1
417.8241	1
418.0859	1
430.214	999
433.4246	28
434.1522	15
434.9658	8

NAME: 12'-Apoastaxanthinal; FAB-EBEB; MS2; m/z
PRECURSORMZ: 380.24
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: O=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(O)C(=O)1
INCHI: InChI=1S/C25H32O3/c1-18(10-7-8-11-20(3)17-26)12-9-13-19(2)14-15-22-21(4)24(28)23(27)16-25(22,5)6/h7-15,17,23,27H,16H2,1-6H3/b8-7+,12-9+,15-14+,18-10+,19-13+,20-11+/t23-/m0/s1
INCHIKEY: InChIKey=GTOIUXBIUCWSNU-MICLCECWSA-N
COLLISIONENERGY: 3
FORMULA: C25H32O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000007;
Comment: PrecursorMz=380.24, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1071
11.9427	1
12.9495	2
13.9579	2
14.9627	8
18.954	1
22.9151	3
24.9326	4
25.9367	15
26.9429	85
27.9455	10
28.9431	61
29.9299	3
30.9358	9
35.9265	1
36.9228	13
37.9307	32
38.317	1
38.7559	1
38.9373	247
39.9426	33
40.95	366
41.9439	9
42.9389	208
43.9357	4
44.9456	12
46.9125	1
48.9228	8
49.2618	1
49.3267	1
49.5092	1
49.927	79
50.9329	177
51.694	1
51.9415	69
52.9472	275
53.5484	1
53.9568	24
54.9593	286
55.9639	5
56.9746	56
57.4499	1
57.9345	5
58.9641	15
59.8911	1
59.9673	1
60.9118	12
61.1865	1
61.9202	44
62.9307	135
63.2578	1
63.4894	1
63.9376	31
64.0896	1
64.2417	1
64.3889	1
64.9424	256
65.9499	57
66.9555	188
67.2133	1
67.9525	10
68.6647	1
68.9527	157
69.1223	1
69.3866	2
69.9486	8
70.4427	2
70.9471	76
71.0968	1
71.9333	2
72.9311	6
73.9155	38
74.9191	48
75.1133	1
75.3382	1
75.4486	2
75.6004	1
75.9239	38
76.2899	2
76.9365	607
77.217	2
77.4744	1
77.9413	144
78.135	2
78.3942	1
78.6077	2
78.6879	1
78.9525	396
79.1679	1
79.3452	1
79.9566	60
80.1964	1
80.3382	1
80.582	1
80.9646	219
81.1148	2
81.2355	1
81.2996	1
81.4196	1
81.9413	31
82.1722	2
82.4229	2
82.5885	1
82.9555	67
83.4985	1
83.6975	1
83.9576	7
84.4441	1
84.7573	1
84.9697	66
85.2356	1
85.532	1
85.9268	14
86.4223	1
86.9342	31
87.94	17
88.4455	1
88.5719	1
88.9463	80
89.3479	3
89.5624	2
89.9435	33
90.1739	2
90.3601	3
90.9594	999
91.2601	2
91.3645	1
91.6102	1
91.967	95
92.5304	1
92.6637	1
92.978	251
93.2928	1
93.445	1
93.5611	1
93.9753	39
94.2972	1
94.4933	3
94.6585	1
94.9667	337
95.3071	1
95.4996	1
95.6786	1
95.7797	1
95.9724	30
96.3211	1
96.4938	1
96.9784	32
97.484	1
97.9426	12
98.2152	1
98.9533	8
99.9492	5
100.5883	2
100.9209	19
101.2439	2
101.9437	70
102.1654	1
102.2941	1
102.6481	2
102.9529	207
103.1259	3
103.2393	1
103.3832	1
103.5055	1
103.6018	1
103.9538	94
104.1597	1
104.3042	1
104.9608	658
105.2187	2
105.4723	2
105.966	76
106.1822	1
106.3465	1
106.4356	1
106.5779	1
106.9693	195
107.1432	1
107.3264	1
107.4724	2
107.9513	47
108.2235	2
108.4193	1
108.498	1
108.9646	123
109.3065	1
109.439	1
109.9502	16
110.3285	1
110.4412	2
110.9574	34
111.1829	1
111.4695	1
111.9412	4
112.1491	1
112.3209	1
112.936	21
113.0458	4
113.3151	4
113.4326	2
113.9242	21
114.935	648
115.1936	3
115.3315	2
115.4578	2
115.9405	199
116.9431	446
117.2974	2
117.5859	1
117.6824	1
117.953	87
118.1887	1
118.2722	1
118.4626	2
118.9604	468
119.2736	2
119.4682	2
119.5658	1
119.9606	62
120.1855	1
120.523	1
120.957	154
121.1981	1
121.3283	1
121.6307	1
121.9471	25
122.2407	1
122.3967	1
122.4996	1
122.9526	57
123.4776	2
123.9572	27
124.4813	1
124.9522	35
125.21	1
125.3968	3
125.5641	2
125.9252	29
126.2076	2
126.9347	227
127.2015	6
127.9378	620
128.193	6
128.9459	537
129.3538	2
129.5576	1
129.958	181
130.1828	2
130.4444	2
130.9642	375
131.2478	3
131.3864	2
131.9652	100
132.2363	1
132.4988	3
132.9725	260
133.3162	2
133.5357	1
133.9848	96
134.2321	2
134.532	1
134.9832	238
135.233	3
135.3128	2
135.4551	1
135.5554	1
135.9678	36
136.2169	1
136.4058	1
136.9819	51
137.1754	1
137.5782	1
137.6696	1
137.9729	10
138.1383	2
138.222	1
138.3284	1
138.4025	1
138.9565	96
139.3598	1
139.9765	27
140.9724	465
141.1638	6
141.2581	2
141.9787	285
142.3851	3
142.6363	3
142.9912	388
143.3089	4
143.4121	2
143.5979	2
144.0007	138
144.3333	2
145.0026	402
145.3373	2
145.5072	2
146.0024	69
146.1958	3
146.5951	3
147.0171	288
147.3371	1
148.0085	38
148.2013	1
148.3959	1
148.5335	2
148.5867	1
149.0162	70
149.3127	3
149.9876	26
150.2337	2
150.3825	2
150.5318	2
150.9862	76
151.9789	226
152.3183	4
152.9824	263
153.3284	3
153.4908	2
153.5902	3
153.9911	119
154.9948	335
155.3393	1
155.513	3
156.001	185
157.0012	282
157.3374	1
157.4836	2
158.0016	105
158.9992	308
159.2268	2
159.5929	2
159.9965	91
160.2099	1
160.4409	3
160.5503	1
161.0073	171
161.3072	3
161.4722	2
161.9941	58
162.3057	3
162.5115	2
162.9878	67
163.2219	2
163.9719	28
164.2825	6
164.9759	380
165.2931	3
165.9819	116
166.1857	4
166.4215	3
166.9873	245
167.239	2
167.9975	91
168.5721	3
169.0021	234
169.2118	4
169.4456	2
170.0132	87
170.2815	3
171.0118	189
171.4052	3
171.5928	2
172.0006	83
172.2803	2
172.5006	2
173.0127	201
173.2772	1
173.5245	2
174.0094	42
174.32	2
174.5177	2
175.0093	69
175.3038	2
175.9804	42
176.2019	3
176.308	3
176.3774	1
176.5394	3
177.0007	52
177.2456	4
177.363	4
177.988	196
178.3835	3
178.9938	223
179.3694	1
179.6206	2
180.0052	84
180.2309	2
181.0077	179
181.3733	2
181.5315	1
182.0194	81
182.3815	2
183.0241	197
183.3369	3
183.588	3
184.025	70
184.2328	2
184.4005	1
184.577	2
185.0314	150
185.4295	2
185.5164	1
186.0289	44
186.2612	3
186.3677	2
186.6084	2
187.0258	99
187.2727	3
187.3634	1
187.5284	1
187.6331	1
188.0259	43
188.2911	3
188.4674	3
189.0128	113
189.2692	3
190.0174	45
190.3376	4
190.506	4
191.0205	132
191.3997	3
191.5482	3
191.6189	2
192.0356	84
192.4314	2
193.046	144
193.2821	2
193.41	2
193.507	1
193.6176	2
194.0502	59
195.0589	166
195.3712	3
195.5723	1
196.0544	55
197.0676	194
197.3092	2
197.4912	1
198.0693	46
198.4345	2
199.0757	128
199.4541	3
199.5678	1
199.8015	4
200.0721	43
200.3873	4
200.6097	2
201.0692	74
201.3966	3
202.0356	82
202.3027	3
203.0577	89
203.3155	2
203.5269	1
204.0548	35
204.3558	2
205.0433	93
205.4499	2
205.5404	2
206.0578	59
206.2666	3
206.3703	2
206.5195	1
206.603	1
207.0648	104
207.4825	2
208.0692	51
208.6119	3
208.7175	2
209.0692	136
209.38	3
209.5049	2
209.6341	2
210.0624	50
210.5322	3
211.0757	145
211.3407	4
211.5559	3
212.0799	55
212.4169	3
212.7285	3
213.0796	106
213.5413	2
214.0834	22
214.3124	2
214.4728	2
215.0471	69
215.4337	2
215.6539	2
216.0566	32
216.3793	2
216.6236	2
217.0593	54
217.2791	2
217.4928	1
218.0699	38
218.3325	3
218.4017	1
218.5938	2
219.0703	84
219.4014	2
219.552	2
219.7362	2
220.0729	38
220.3141	2
220.4653	2
220.6245	2
221.0789	85
221.4986	2
221.6003	1
222.0807	31
222.329	2
222.5749	1
223.0917	100
223.3047	3
223.4145	2
223.6138	3
224.0968	37
224.4479	2
224.6176	2
225.0895	97
225.4383	3
225.6193	2
226.0852	39
226.4987	2
227.0929	56
227.4019	2
227.5122	1
227.7273	3
228.0792	26
228.3887	1
228.5458	1
228.6826	2
229.0761	47
229.3361	1
229.4768	1
229.6646	1
230.0686	25
230.4683	1
230.7601	3
231.0886	57
231.3204	1
231.4455	1
232.0796	30
232.3327	2
232.4295	1
232.5693	1
233.0893	55
233.3165	3
233.4123	1
233.5205	1
233.6348	1
234.0921	27
234.3538	1
234.5905	3
234.7516	2
235.0989	65
235.44	1
235.5582	1
236.1071	26
236.3627	1
237.1078	68
237.339	2
237.4206	1
237.5319	1
237.655	1
238.1036	19
238.4961	2
238.6169	1
239.1047	49
239.3553	2
239.5473	2
239.6351	1
240.1127	27
240.3907	3
240.588	2
240.6984	1
241.1025	41
241.3479	1
241.4386	1
241.5797	2
242.0656	12
242.3337	2
242.4957	1
242.5689	1
242.7639	3
243.085	23
243.5337	2
243.681	1
244.0934	17
244.2516	4
244.4212	2
244.6281	2
245.0735	40
245.4874	1
245.6348	1
246.071	19
246.3857	1
246.4485	1
246.5478	1
246.6489	1
247.0974	40
247.406	2
247.5114	2
247.5937	1
247.7998	1
248.09	23
248.3472	1
248.4871	1
248.6299	3
249.1073	52
249.4961	2
249.6568	1
250.1014	19
250.4978	2
250.6301	1
250.718	2
251.1055	57
251.3575	1
251.5829	3
252.0962	16
252.3732	2
252.4545	1
252.5703	1
252.6356	1
252.7136	1
253.0993	30
253.4066	1
253.6322	1
253.8109	1
254.1083	9
254.3126	2
254.4375	1
255.1057	18
255.4311	2
255.5957	2
255.7102	1
256.1198	11
256.5635	1
256.6714	1
256.7499	1
257.0972	17
257.4662	2
257.5949	1
257.6844	1
258.0681	11
258.1746	5
258.2934	1
258.3767	1
258.4973	1
258.6365	1
259.0761	25
259.3478	1
259.6702	3
260.0702	11
260.3007	4
260.4725	2
260.7353	2
261.1017	33
261.454	3
261.58	1
262.0871	19
262.2074	8
262.322	3
262.4205	1
262.5569	1
263.0935	49
263.4568	2
263.6647	2
264.1118	19
264.2957	3
264.4041	2
264.5079	2
264.7144	2
265.1063	37
265.3588	1
265.6483	2
265.8013	3
266.1264	16
266.3548	1
266.5164	1
267.1074	26
267.4832	1
267.807	2
268.0966	10
268.3587	1
268.454	2
268.6328	1
269.1007	25
269.3444	2
269.4349	1
269.5582	1
269.6473	1
269.7706	3
270.0959	6
270.342	2
270.433	2
270.6621	1
271.1074	24
271.3436	2
271.5565	1
271.7662	2
272.1148	9
272.4677	2
272.5806	1
272.6764	1
273.082	19
273.4625	2
273.5759	2
273.7405	1
274.1111	15
274.4646	1
274.6653	2
275.1043	25
275.4721	2
275.5912	1
275.7298	2
275.8294	1
276.1166	13
276.4887	1
276.6833	3
277.1257	38
277.3849	2
277.5178	1
277.7215	2
278.1378	13
278.4673	2
278.7005	2
279.1316	21
279.3914	2
279.4659	1
279.6364	1
279.7276	1
279.795	1
279.9199	1
280.1479	9
280.3393	2
280.4955	2
280.8218	1
281.1353	18
281.4056	1
281.5262	1
281.7343	1
282.129	6
282.302	1
282.548	1
282.7827	1
283.1277	13
283.3229	2
283.3757	1
283.4836	1
283.5667	1
284.1597	27
284.5817	2
284.7181	1
285.1504	22
285.452	2
285.5654	2
285.655	1
285.7925	1
286.1497	6
286.4542	2
286.736	1
287.1297	14
287.3091	3
287.4206	1
287.5719	1
287.8546	2
288.1441	8
288.3723	1
288.5716	1
288.8008	2
289.1486	22
289.6805	2
290.1385	9
290.3108	2
290.4944	3
290.6573	2
291.1513	35
291.4979	1
291.6426	1
291.7632	2
291.8828	2
292.1567	13
292.49	1
292.5783	1
293.1518	49
293.6399	3
293.7833	1
293.8896	2
294.1428	7
294.3317	2
294.4604	2
294.6651	1
294.7648	1
295.1429	66
295.4824	1
295.6443	2
296.1478	12
296.363	2
296.5259	2
297.1519	22
297.3776	1
297.4944	3
297.5928	1
297.7405	1
298.1676	9
298.3187	4
298.5501	1
298.7558	1
299.1169	5
299.4785	1
299.6258	1
299.8363	1
300.1599	10
300.5805	2
300.7806	1
301.1375	15
301.5111	1
301.6489	1
301.8253	1
302.1357	5
302.2079	2
302.3329	1
302.5169	1
302.6291	1
303.1567	17
303.4286	4
303.6915	1
303.9031	2
304.1964	10
304.3567	4
304.7684	5
305.1507	24
305.5254	3
305.7679	2
306.1336	13
306.2668	6
306.4918	2
306.7029	1
306.8385	1
307.1894	22
307.4997	1
307.5853	1
307.6827	2
308.1898	11
308.4478	2
308.5576	2
308.7377	1
309.1869	13
309.6669	2
309.7763	1
310.1523	7
310.2507	5
310.4099	1
310.5616	3
310.708	1
311.1539	7
311.3008	4
311.5309	1
311.7572	2
312.1628	5
312.3358	1
312.497	1
312.6568	2
312.8432	1
313.1499	5
313.3335	3
313.5094	1
313.6801	1
313.8195	1
313.9645	3
314.0701	3
314.1895	3
314.2931	1
314.6289	1
314.8144	2
315.1516	5
315.3575	3
315.5673	2
315.7932	1
316.1743	6
316.5334	2
316.6923	3
316.8402	2
316.9758	3
317.148	12
317.2955	8
317.4958	4
317.6985	2
317.8302	2
318.1771	7
318.3617	4
318.7794	3
319.2046	43
319.5414	2
319.6729	2
319.8995	3
320.2059	7
320.4073	2
320.6548	3
320.8282	2
321.1888	14
321.3555	5
321.5826	4
321.6942	3
322.1812	5
322.4938	3
323.1704	10
323.3624	4
323.5929	2
323.7407	3
324.1769	30
324.5865	3
324.7305	3
324.8869	3
325.018	3
325.2305	5
325.5532	4
325.653	2
325.8602	3
325.9691	2
326.0775	4
326.2476	3
326.3764	3
326.5048	1
326.6183	2
326.8365	2
326.9292	1
327.1517	3
327.4136	3
327.5363	1
327.7046	1
327.7583	1
327.9156	2
328.1272	5
328.2527	2
328.4738	2
328.7191	2
328.8108	1
329.1769	10
329.3871	2
329.5521	2
329.6381	1
329.8269	1
330.0561	1
330.2472	1
330.378	1
330.7294	1
331.1778	8
331.4465	1
331.6386	1
332.0262	3
332.2231	4
332.4405	2
332.7406	1
332.8381	1
333.1801	16
333.368	4
333.5987	3
334.2285	111
334.5947	5
334.7118	3
334.8212	3
335.2075	23
335.5486	3
335.7003	3
336.1837	17
336.7799	3
337.2105	31
337.4817	4
337.6787	4
337.9961	7
338.1807	6
338.3059	4
338.579	4
338.965	5
339.2776	3
339.7208	4
340.2448	3
340.864	4
341.5147	6
341.7656	4
342.0774	4
342.4025	4
342.5724	4
342.7091	7
342.9428	6
343.2123	5
343.5984	4
344.124	5
344.5616	2
344.7768	2
345.1301	6
345.485	4
345.7464	3
346.128	5
346.4568	3
346.6174	2
347.2158	48
347.4976	4
347.6772	3
347.7695	3
348.1506	6
348.3484	4
348.5527	2
348.6834	3
348.7766	2
349.1954	13
349.6503	2
350.2188	27
350.4641	3
350.6552	2
350.7617	2
351.2219	80
351.6046	3
352.2246	28
352.5969	1
352.7862	2
353.2017	4
353.6692	4
354.0125	7
354.3249	6
354.8423	6
355.0601	7
355.2879	6
355.5866	7
356.6216	8
357.5196	11
358.1955	10
358.8097	11
359.2169	12
359.5258	15
359.7234	11
360.1963	14
361.2018	21
362.2303	215
363.2013	18
363.7114	6
364.1886	13
365.2249	211
365.6176	10
365.9551	4
366.2741	6
366.7225	6
366.9954	4
367.2583	8
367.5697	8
367.9126	7
368.3453	8
368.8726	12
369.2302	12
369.4428	12
369.6858	10
370.081	12
370.6298	13
371.1915	10
371.845	11
372.929	16
380.2157	999
380.9933	454
381.5678	193
382.1271	95
382.8158	48
383.2657	31
383.9326	17
384.5529	12
385.1308	7
385.5812	5
385.7868	5

NAME: 8'-Apocapsorbinal; FAB-EBEB; MS2; m/z
PRECURSORMZ: 448.3
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(=CC=CC=C(C)C=CC=C(C)C=O)C=CC=C(C=CC(C(C)(C1)C(C)(C)CC1O)=O)C
INCHI: InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1
INCHIKEY: InChIKey=VDGWCWMBBJYECQ-QNKNFTFASA-N
COLLISIONENERGY: 3
FORMULA: C30H40O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000008;
Comment: PrecursorMz=448.3, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 666
0.5288	1
5.4102	1
12.9968	1
14.0105	1
15.0088	3
20.6106	1
22.9789	17
24.9967	1
26.0018	7
27.0102	47
28.0244	9
29.0209	53
30.0397	1
31.0005	8
37.0035	8
38.0047	14
39.0138	147
39.6608	2
40.0176	16
41.0315	279
42.027	10
43.0219	284
44.0298	8
45.0227	13
45.9671	1
48.3689	4
49.0155	3
49.5886	1
50.0104	35
51.0163	91
52.0186	32
53.0356	162
54.0428	11
55.0478	330
56.0475	8
57.0645	93
58.048	4
59.0641	15
60.0442	1
60.9918	4
61.231	1
62.0289	23
63.0201	62
63.7193	1
64.0272	13
64.6614	3
65.0317	122
66.0417	28
66.7132	1
67.048	183
68.0285	16
69.0433	208
70.0384	9
70.5016	2
71.0459	102
71.568	1
72.0825	3
73.0404	5
73.3207	2
74.0177	18
75.0156	24
75.3376	1
76.0553	18
76.536	1
77.0321	328
77.4407	4
78.0369	76
78.3284	3
79.0485	226
79.4571	1
79.583	1
80.0477	41
81.0631	140
81.5874	1
82.0456	43
83.0842	901
83.5311	1
84.0582	10
85.1004	148
86.0831	4
87.0309	10
87.7175	1
88.0492	11
88.2472	2
89.0562	50
89.4092	2
89.6021	1
90.0613	21
91.0641	645
91.5804	3
92.0753	82
92.461	2
93.0829	190
93.7078	1
94.076	21
94.593	3
95.0697	250
95.5115	1
96.0651	16
97.0811	57
98.0523	13
98.6294	3
99.0728	35
100.0195	5
101.0213	13
101.3046	2
102.066	56
102.6134	1
103.0655	141
103.6406	3
104.0689	72
105.086	490
106.0755	62
106.6431	2
107.0844	164
107.4801	2
108.0644	47
108.2608	7
109.1076	999
110.0791	22
111.0666	30
112.0519	7
113.0544	22
113.3504	3
113.5945	2
114.0502	12
114.5502	6
115.0631	403
116.0704	150
116.405	3
117.0745	343
117.5446	1
118.0855	58
119.0863	383
119.6805	2
120.0916	49
121.073	196
122.0807	57
123.0711	80
124.0672	23
125.0953	257
126.0591	35
127.0849	261
128.067	439
129.0673	408
130.0778	160
131.0778	292
132.0822	81
133.0968	152
133.5415	3
134.0835	30
134.5286	2
135.0873	180
135.4854	1
136.0711	37
136.5726	1
137.0871	32
137.4998	2
137.734	3
138.0541	23
138.4579	2
139.0846	93
140.08	70
140.6414	9
141.0937	357
142.0989	278
143.1084	418
144.1188	165
145.1136	451
145.6738	3
146.1186	62
146.6184	6
147.1161	210
147.6432	2
148.1109	35
149.1299	81
149.6882	2
150.1015	21
151.1114	43
152.0974	140
153.1123	176
154.1185	121
155.1347	290
156.1458	183
157.1463	262
158.1345	115
158.5349	2
159.1328	613
160.1223	46
160.6255	19
161.1359	121
161.6583	3
162.1914	12
162.7247	1
163.1369	30
164.0994	23
165.1085	289
166.1181	98
167.1237	196
167.583	4
168.1346	90
169.1236	218
170.1404	76
171.1376	181
172.1212	64
172.6706	4
173.1491	123
173.6988	2
174.1089	17
175.0715	29
175.5198	2
175.7428	3
176.088	34
177.1241	33
177.5313	7
178.1108	146
179.1182	210
180.125	95
180.4852	5
181.1298	203
181.52	4
182.1423	84
182.4363	8
183.1339	181
184.1343	69
185.1447	162
185.6215	3
186.121	39
187.1299	58
187.6286	3
188.1561	17
188.6502	3
189.1265	70
190.1249	42
191.1214	110
192.1373	79
192.5343	3
193.1299	150
193.6885	2
194.142	69
194.6805	5
195.1509	225
195.6753	3
196.1483	62
197.1676	147
198.1539	59
198.601	3
199.1729	114
199.8145	5
200.1839	31
201.1641	45
201.6262	4
202.1687	58
203.1545	66
203.7142	4
204.1839	37
205.1512	63
206.1778	57
207.1832	123
207.6234	2
208.1768	54
209.1901	169
210.1977	60
210.5445	3
211.1934	123
211.7498	4
212.2017	50
212.6128	2
213.185	77
214.1867	38
215.1756	71
216.1563	30
216.5114	3
217.1723	53
218.1898	31
218.503	5
219.1824	75
220.1837	35
220.6284	3
221.2119	135
221.6784	3
222.1897	47
222.7288	2
223.1944	86
223.8507	2
224.2054	25
224.7195	1
225.2132	63
225.6067	3
226.1886	29
226.6366	3
227.2114	45
228.1681	29
229.1481	50
229.6678	2
230.167	30
230.6578	7
231.2067	46
232.1585	15
232.6157	3
233.2012	58
234.2104	37
234.6811	2
235.2148	67
236.2133	24
236.608	5
237.2243	65
238.2028	22
239.2385	42
239.7256	3
240.2394	26
240.5617	3
241.1993	27
241.803	3
242.1922	14
243.2168	32
244.1387	19
244.7392	3
245.2197	27
245.659	1
246.2439	22
246.7125	3
247.2175	43
247.5186	4
248.2471	23
249.2502	51
250.2087	15
250.6417	1
251.276	30
251.6932	2
252.2731	18
253.2	15
253.8492	2
254.2898	15
255.2694	17
256.2881	15
257.2049	17
257.7175	3
258.2021	12
258.6577	2
259.2227	24
259.5617	3
260.2715	13
260.6519	2
261.228	25
261.769	3
262.2675	27
263.2476	39
263.7013	1
264.2596	17
265.2515	27
266.1567	10
266.4763	3
267.1982	21
267.7719	3
268.3578	7
269.1978	10
270.0892	8
270.5063	2
271.2519	27
271.7713	5
272.2421	15
272.6181	2
273.2654	40
273.998	5
274.2914	22
274.7673	2
275.2432	23
275.7838	1
276.2391	25
277.2315	42
277.6992	4
278.2436	24
278.6029	3
279.2254	30
279.8919	3
280.2623	21
280.651	3
281.2932	12
282.1842	5
282.456	3
282.6133	1
283.2643	10
284.1129	4
284.3384	3
285.0457	4
285.3128	7
285.8007	3
286.263	19
287.2743	21
288.2199	17
288.8252	5
289.3073	15
290.2166	10
290.8355	3
291.231	17
292.2383	34
293.2812	117
294.2339	56
295.2466	162
296.246	6
297.259	8
297.7857	3
298.3113	7
298.5704	2
299.2758	35
299.8088	3
300.2685	19
300.5656	3
301.2602	11
302.3192	10
302.8256	2
303.2978	10
304.3028	10
304.7069	1
305.2282	17
305.7521	3
306.3114	12
306.7022	2
307.3727	13
308.3023	9
309.2906	30
310.2144	12
310.438	3
311.192	12
312.2529	7
313.3065	18
313.677	3
314.3017	14
315.2261	8
316.2155	7
316.5139	1
317.1548	5
317.359	3
318.1786	2
319.3029	14
320.2732	29
321.3036	130
322.3011	3
322.6182	1
322.9279	3
323.322	13
323.606	3
324.3026	11
325.2797	10
325.603	6
326.3438	6
327.2746	7
327.5882	2
327.7827	1
328.2355	4
328.4362	3
328.6577	1
329.2133	8
329.8094	2
330.3198	19
330.7066	2
330.9453	2
331.3126	9
331.6664	3
332.3325	7
332.6006	5
333.2508	12
333.4859	3
334.3982	20
334.8452	3
335.2433	5
335.4907	3
335.6806	2
335.8545	1
336.3506	22
337.1518	6
337.3931	4
337.8685	3
338.3022	4
338.5693	3
338.7997	3
339.3462	7
339.7567	3
340.1979	3
340.6875	3
341.3412	10
341.9214	3
342.3719	8
342.9081	2
343.3024	7
344.3933	13
345.2897	12
345.6327	2
346.2744	50
347.3425	7
347.7957	3
348.298	9
348.8394	3
349.3381	10
349.9703	2
350.3452	3
351.306	15
352.007	3
352.3967	5
352.898	2
353.3784	17
354.1249	3
355.1706	7
355.5102	8
355.8658	2
356.3611	30
356.8614	2
357.0723	2
357.3163	4
357.5186	1
358.0888	1
358.3378	9
359.1668	4
359.4465	7
359.9825	3
360.3382	5
360.532	3
360.7933	4
361.019	5
361.3821	5
361.7317	3
362.3881	17
362.7046	3
363.3451	34
363.7132	2
364.3525	16
365.36	19
366.4547	8
367.3127	6
367.8405	1
368.3905	48
369.3894	24
370.0497	2
370.4172	2
370.6525	3
371.3104	3
372.3997	23
373.396	14
374.3728	35
375.2749	9
375.797	3
376.4038	14
376.7838	3
377.3759	17
377.9313	2
378.4193	8
378.8742	2
379.0703	2
379.3781	6
379.5964	2
379.7791	1
380.3738	3
380.9759	3
381.3107	3
382.0822	1
382.3348	3
382.8131	2
383.2547	2
384.1787	2
385.3525	3
386.329	4
387.4258	6
388.3376	9
388.8131	4
389.2886	10
390.4016	23
391.3896	17
391.6875	4
392.1803	6
392.4512	8
393.4112	4
394.115	3
394.8041	1
395.031	2
395.3498	2
395.5963	4
395.9936	3
396.608	3
397.1587	3
397.626	5
398.2895	3
398.9323	3
399.472	1
399.8118	1
400.0829	3
400.4251	3
400.7159	2
401.2029	5
401.5808	3
402.2961	6
402.6335	2
403.0323	3
403.2863	7
403.4851	3
404.3035	12
404.6656	3
405.4743	17
406.3518	9
406.7986	1
407.3226	4
407.8652	3
408.1119	3
408.3451	1
408.7993	2
409.089	3
409.6979	2
410.3277	4
411.0054	6
411.623	5
411.9508	3
412.5537	13
412.8484	6
413.3494	8
413.6023	10
413.9511	6
414.403	3
414.6031	2
415.3461	27
416.0989	9
416.468	15
416.9964	9
417.3888	28
418.4238	33
418.7034	9
419.3914	59
420.3787	21
421.3759	4
421.9523	2
422.248	2
422.6221	6
422.9312	5
423.3311	6
423.6145	4
423.9556	13
424.1862	7
424.9873	17
425.7186	8
426.3824	15
426.9627	10
427.6143	10
428.0683	14
428.434	14
429.3151	29
430.3951	401
431.4102	43
432.3467	31
433.3704	93
434.0726	2
434.436	4
435.2536	2
435.9485	7
436.3721	7
436.6582	5
436.9933	7
438.0984	12
440.4174	18
448.4408	999
449.3389	470
450.2261	130
451.0752	55
452.781	16
453.2731	12
453.6843	9
454.1089	9
454.4366	4

NAME: 12'-Apocapsorbinal; FAB-EBEB; MS2; m/z
PRECURSORMZ: 382.25
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: O=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C1)C(C)(C)CC(O)1
INCHI: InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1
INCHIKEY: InChIKey=MWEPRWWNHJVNMU-KNWYRSANSA-N
COLLISIONENERGY: 3
FORMULA: C25H34O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000009;
Comment: PrecursorMz=382.25, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 537
5.3338	1
6.2533	1
12.9683	1
14.0068	2
15.01	5
22.9719	1
23.9895	1
24.9909	2
25.9994	11
27.0055	78
28.0116	11
29.0076	65
30.016	1
30.9958	9
32.8327	1
35.9706	1
36.9935	7
38.0048	28
39.0081	187
39.4503	1
39.6529	1
40.0153	30
41.0255	342
42.023	13
43.0146	327
44.0293	5
45.0173	13
46.9798	1
47.9722	1
48.2285	1
49.0013	4
49.5254	1
50.0071	45
51.011	97
51.5054	1
52.0204	47
52.2792	1
53.0276	170
54.0315	21
55.043	334
55.528	1
56.0501	13
57.0489	69
58.0434	2
59.0417	15
60.0024	1
61.0086	7
61.4475	1
62.0085	23
63.0188	70
63.4793	1
64.0245	21
64.6346	1
65.0325	145
65.5332	1
66.032	39
67.0453	161
68.031	12
69.0339	238
69.4019	1
69.5324	1
70.0297	10
71.0426	114
72.0429	4
73.0339	3
74.0073	22
75.0232	30
76.0141	21
76.5672	2
77.0302	355
77.4827	2
78.0404	95
78.4212	1
78.5915	1
79.0456	245
79.4927	1
80.0575	47
80.6286	1
81.0568	119
82.048	45
82.5165	2
83.0839	999
83.5664	2
84.0885	20
85.0884	134
86.0253	11
86.5961	1
87.0281	11
88.0281	6
88.2484	1
88.4237	1
89.0505	45
89.6075	1
90.0541	20
90.5057	3
91.0603	635
91.623	2
92.071	75
92.7121	1
93.0778	149
93.5439	1
94.0653	27
94.464	1
95.0667	273
96.064	35
96.6005	1
97.0815	61
97.523	1
98.0646	10
98.3546	1
99.0596	25
100.0475	3
100.4765	1
101.0462	14
101.3517	2
101.6402	1
102.0559	44
102.4345	2
103.0612	133
103.4317	1
103.7046	1
104.064	62
105.07	419
106.0686	50
106.5732	1
107.0714	135
107.568	1
108.0562	53
108.4358	1
109.098	859
109.5418	2
110.0726	21
111.0618	37
111.3625	1
112.0473	9
113.062	13
113.532	4
114.0381	14
115.053	404
116.0603	124
117.0667	293
117.6584	2
118.0683	65
118.6489	2
119.0777	316
119.5507	1
120.0716	48
120.4386	1
121.0684	170
122.0684	50
123.08	54
123.595	1
124.075	10
125.0924	346
126.0686	28
127.0878	270
127.5968	13
128.0667	403
129.069	387
130.08	134
131.087	261
131.4951	2
132.0829	82
133.0994	163
133.604	1
134.095	35
134.6395	2
135.0972	159
135.6471	1
136.1003	25
136.5625	1
137.107	36
137.4715	2
138.0789	9
138.6012	1
139.0851	51
140.1149	19
140.6599	7
141.0978	285
142.1062	200
142.5247	2
143.1173	296
144.1261	145
145.1276	355
146.1159	80
147.1337	207
148.1391	53
148.6585	2
149.1422	45
150.1338	16
151.1291	54
152.106	128
153.1084	174
153.5056	2
154.1204	89
155.123	203
156.1352	105
156.4851	3
157.13	185
157.486	2
158.1193	103
159.1191	447
159.6849	2
160.1255	59
161.1275	108
161.4663	2
161.7229	1
162.132	15
162.5892	2
163.1189	29
163.4731	2
164.1244	22
165.1033	233
166.1178	79
167.1188	153
168.1193	74
168.5528	1
169.1233	152
170.1328	56
171.1216	131
172.1158	152
173.1308	149
174.126	44
175.1388	42
175.5989	2
176.0955	19
176.5841	1
177.1021	27
177.3889	4
178.1051	79
179.1196	112
180.1326	50
180.4693	4
181.1287	139
182.1364	54
183.1355	145
183.669	2
184.1379	29
185.1448	114
185.6099	2
186.1572	37
186.6224	1
187.1608	50
187.6779	2
188.1678	13
189.1296	34
190.1303	18
191.1151	47
192.146	30
193.164	67
194.1621	44
195.1635	112
196.1806	63
197.1767	145
198.1609	39
199.1912	99
200.1961	29
200.5945	2
201.2033	39
201.6759	2
202.1711	26
203.1778	34
204.1971	10
204.717	1
205.178	21
206.1664	15
207.1846	38
208.1898	28
209.1934	89
209.6621	2
210.189	35
211.1952	149
212.2016	56
213.2033	82
214.2133	90
215.2145	47
215.8199	2
216.1772	10
217.1983	17
218.1952	13
218.7326	1
219.1944	15
219.5091	1
220.1939	13
221.2232	84
222.2014	36
223.2064	33
223.6062	1
224.1871	13
224.6085	2
225.1987	67
226.2096	28
227.2289	97
228.2342	30
228.6826	2
229.2509	183
230.2392	16
231.195	13
231.4911	2
232.236	7
233.1922	8
233.5038	1
234.246	12
234.5834	1
234.7249	1
235.2314	19
236.2167	8
237.2211	52
237.5693	2
238.2432	11
238.5351	1
239.2132	54
239.7224	1
240.2327	12
241.2041	17
242.2352	8
243.2133	13
244.2028	7
244.8674	1
245.2377	8
246.2502	10
246.6298	1
246.8709	1
247.2536	11
247.5399	1
248.2234	9
249.2643	18
249.7751	1
250.2498	4
251.2085	12
251.8761	1
252.2382	6
252.7325	2
253.2475	29
254.2386	52
255.2298	190
255.6578	3
255.823	1
256.2469	9
257.2416	7
257.6728	1
258.2427	5
258.6462	1
259.2223	7
259.6763	1
260.2011	2
261.2407	6
261.5058	1
262.2034	4
262.7357	1
263.2351	13
264.2537	6
264.5775	1
265.2457	14
265.6384	1
265.9263	2
266.2358	5
267.2549	20
267.7527	2
268.2309	8
269.2709	13
270.2473	13
270.5426	1
271.2588	11
272.2766	7
273.2761	16
273.8063	1
274.3128	5
274.6835	1
275.2704	4
276.2827	3
277.254	4
277.904	1
278.245	2
279.2804	14
279.5926	1
280.0368	1
280.3109	5
280.8705	2
281.2673	21
282.2815	15
283.2743	18
284.327	5
285.2953	11
286.3011	11
287.2882	16
288.3094	6
289.2607	2
290.3317	8
290.7168	1
291.2081	4
292.1959	2
293.259	7
293.773	1
294.314	5
294.6107	1
294.8282	1
295.3011	9
296.2925	30
297.315	41
298.3139	16
298.919	2
299.3314	26
299.8882	1
300.3007	7
300.8163	1
301.1803	1
302.3117	16
303.274	6
304.2314	1
304.5852	1
305.129	1
305.3364	1
305.5396	1
305.8337	1
306.2671	2
306.7346	1
307.2557	6
307.7862	1
308.3028	13
308.7462	1
309.3011	5
310.3067	4
310.6326	1
310.8997	1
311.3144	7
312.0304	1
312.3615	14
313.2983	2
313.7596	1
314.229	2
314.7966	1
315.3074	4
315.5789	1
316.2786	2
317.1333	1
317.4946	1
317.8724	1
319.1763	1
319.5665	1
319.913	1
320.3461	1
321.3598	8
321.9301	1
322.3953	4
322.9008	1
323.3546	6
323.8663	1
324.3398	15
324.735	2
325.3148	25
325.7801	1
326.3177	10
327.2372	2
327.6489	1
327.9575	1
328.5406	1
328.8162	1
328.9824	1
329.2838	2
329.5986	1
330.0817	1
330.7279	1
331.0334	1
331.3917	1
332.3178	1
333.277	2
334.256	3
334.7538	1
335.3713	4
335.8723	1
336.3639	3
336.8938	1
337.3793	3
338.3648	4
338.6531	1
339.369	8
339.7844	1
340.4601	3
340.6792	1
341.2961	1
341.5421	1
341.9544	2
342.3171	2
342.8453	2
343.1274	1
343.3765	1
343.852	2
344.4784	1
344.9177	2
346.2565	3
346.533	4
347.25	4
347.4893	2
348.0248	5
348.5871	2
349.3476	21
350.1834	5
350.6788	1
351.3672	7
352.3993	11
353.384	72
353.8154	3
354.3667	24
354.9314	1
355.6127	1
355.9772	1
356.6948	3
358.3831	9
359.0285	7
359.6171	10
360.6868	11
363.3392	21
364.3431	312
365.3595	30
366.2883	8
367.342	80
367.9726	1
368.3917	1
369.17	1
372.0316	5
372.6769	6
374.8701	13
382.3465	999
384.3665	62
384.8522	28
385.7926	11
386.8561	4
387.8969	4
388.2721	3
389.1132	2
389.6157	3
390.4083	2
390.7457	2
391.0728	2
391.7148	1
392.2834	1

NAME: 8'-Apozeaxanthinal; FAB-EBEB; MS2; m/z
PRECURSORMZ: 432.3
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C1)=C(C(C)(C)CC1O)C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O)C
INCHI: InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
INCHIKEY: InChIKey=AVPAEFHIEZLSLZ-QCPGYTKSSA-N
COLLISIONENERGY: 3
FORMULA: C30H40O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000010;
Comment: PrecursorMz=432.3, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 624
13.0179	1
14.014	1
15.031	7
18.0268	1
22.9988	1
25.0095	2
26.0191	8
27.0287	61
28.0196	3
29.0302	43
30.0258	2
31.0235	5
37.004	5
38.0203	10
38.747	1
39.0163	87
39.7803	1
40.0174	13
41.0241	146
42.0204	3
43.012	97
44.0223	3
45.0134	6
47.8335	1
48.6712	1
49.0086	4
49.2858	1
49.9997	31
51.0124	82
52.0127	26
53.0243	146
54.0148	13
54.4587	1
55.0292	234
56.0155	5
57.0388	89
57.9683	2
59.0163	20
60.0579	2
60.9911	8
62.0223	27
63.0208	77
63.547	2
64.0229	23
64.4919	2
65.0246	158
65.409	2
66.0277	37
67.036	181
68.0261	11
68.4435	1
69.0349	194
69.4712	2
69.9799	2
70.146	1
71.0321	64
71.4247	1
72.0222	2
73.034	3
74.0207	25
75.0389	33
75.5885	3
76.0309	31
76.4488	5
77.0394	451
77.6299	4
78.0424	107
78.4514	2
79.052	396
79.6625	2
80.0569	42
81.05	237
81.4507	3
82.0312	21
82.3628	1
83.0603	77
83.5371	2
84.0347	5
85.0601	99
85.5215	1
86.0458	8
87.0314	14
88.0539	8
88.3339	2
89.068	59
89.5686	5
90.0635	27
90.5033	8
91.0681	999
92.0653	92
93.0736	413
94.0754	30
94.453	2
95.0686	328
96.0562	25
96.4361	2
96.7975	2
97.0705	30
97.6784	2
98.0343	8
99.0686	9
99.5445	1
100.0242	3
100.6756	2
101.0543	21
101.5443	2
102.0651	56
103.069	164
103.5343	2
104.0587	83
104.3689	4
105.0687	916
106.077	95
107.0709	353
107.5694	2
108.0662	32
109.0681	158
109.676	2
110.0437	11
110.7256	2
111.0535	28
111.526	2
112.0816	5
112.5558	2
113.0621	18
113.4101	5
114.031	20
115.0501	543
116.0523	199
117.0525	475
117.4845	5
118.0549	101
118.4799	4
119.0595	753
119.4464	8
120.0631	89
120.5846	4
121.0646	277
121.5803	2
122.0403	27
122.4328	2
123.0633	68
123.467	2
124.0367	11
124.6079	1
125.0435	19
126.0219	25
126.5115	8
127.0587	196
128.0533	568
129.0565	587
130.0605	209
130.5575	11
131.0699	523
132.0846	104
133.0774	365
134.0721	56
134.4577	6
135.0808	180
136.0381	20
136.3839	3
137.0736	41
137.483	2
138.098	15
139.0697	75
140.063	26
141.0888	504
142.0837	371
143.0947	620
144.0945	202
145.1082	509
146.1006	68
147.1148	281
147.7113	2
148.1417	26
148.5327	2
149.1177	117
149.5949	3
150.1175	34
151.1246	78
151.4932	12
152.118	198
153.1221	283
153.5564	5
154.1235	131
155.123	440
155.6754	8
156.1255	311
157.1374	518
158.1224	126
159.1335	312
159.5215	7
160.1219	47
161.1109	119
162.1404	21
162.3974	7
163.1118	53
164.1248	39
165.1096	437
166.0927	140
167.1107	335
167.5439	8
168.1093	141
168.5416	8
169.1096	363
170.1161	131
171.1263	287
172.1127	70
172.6228	7
173.1218	211
173.5854	5
174.1203	23
175.1283	92
176.0821	36
177.119	56
178.0994	223
179.096	316
180.1031	131
181.105	320
182.1075	134
183.1138	316
183.6535	5
184.1239	85
185.1322	173
185.7195	4
186.1433	33
187.1245	83
188.1353	19
189.1196	114
190.0965	51
190.4402	7
191.1198	148
192.1312	135
193.1217	209
194.1373	127
194.5142	6
195.1376	324
196.1214	91
197.1496	244
197.7117	2
198.1668	44
198.6705	4
199.1642	92
200.1665	26
200.5262	8
201.1319	75
201.5651	8
202.1631	85
203.1417	122
204.1477	60
205.1371	125
206.1552	80
207.168	208
208.1562	67
209.1762	177
210.1586	59
211.1866	121
212.1449	38
213.1713	76
214.2094	13
215.1697	115
216.1598	47
216.5141	4
217.1638	107
217.5657	6
218.1919	55
219.1784	125
220.1799	57
221.1829	137
221.7225	5
222.2043	35
223.2011	122
224.1891	25
224.6316	4
225.2126	78
226.2363	37
227.1855	49
227.6056	4
228.1723	45
228.5154	7
229.1822	77
230.1947	40
231.179	70
232.2097	41
233.2067	88
233.5633	5
234.2119	41
235.2059	84
235.5332	7
236.223	20
237.2029	76
238.1989	18
239.2065	50
239.6433	5
240.2178	20
240.7219	6
241.2067	50
241.6938	2
242.1775	29
242.5042	5
243.2078	47
244.2076	32
245.1962	53
245.8103	5
246.225	24
247.2241	84
248.1942	28
249.2077	65
250.168	17
250.7445	2
251.2379	38
251.7757	3
252.2065	21
252.5963	2
253.2108	31
253.6645	2
254.205	14
254.7067	6
255.2039	59
256.2214	21
256.6697	2
257.214	26
257.7057	2
258.2159	26
258.4304	10
259.2328	52
259.7682	2
260.2226	12
261.232	47
261.7383	2
262.264	13
263.2529	40
264.2591	15
265.2382	28
266.222	13
266.787	2
267.2128	38
267.65	3
268.2597	11
269.2247	52
270.207	23
270.721	5
271.25	29
272.2589	20
273.2486	29
274.1882	11
275.1931	31
275.8769	5
276.2428	16
277.2298	23
278.1678	17
279.202	65
280.2159	9
280.7789	2
281.2162	23
281.7049	3
282.2407	45
283.2287	39
283.7417	2
284.2272	13
284.793	2
285.2167	21
286.1984	13
286.7197	4
287.2513	24
287.8551	2
288.2493	5
288.4923	2
289.2796	16
289.6705	4
289.831	2
290.317	6
290.7263	4
291.1493	11
291.3694	16
292.1996	13
292.4014	5
293.2351	19
293.921	2
294.241	12
294.4108	5
295.2391	16
295.6544	5
296.329	18
296.7456	2
297.2516	14
297.7451	2
298.2685	11
299.2465	13
300.3238	7
300.7628	5
301.2866	11
301.8701	2
302.2863	8
302.7173	2
303.239	12
303.4856	5
304.5658	15
305.4489	20
306.1945	8
306.7486	7
307.3245	16
307.6859	6
308.216	13
308.4547	6
309.2603	21
309.7124	8
310.2587	13
311.1816	13
311.7005	7
312.2527	5
312.6511	5
312.8738	3
313.3653	11
313.7258	1
314.2552	10
314.7651	3
315.3175	17
316.2433	8
316.3973	4
316.6063	1
317.3014	13
317.7184	7
318.3354	9
319.2604	11
319.8396	2
320.4338	4
320.8625	2
321.3659	11
321.8487	1
322.3419	13
323.2336	10
323.4827	4
323.8489	4
324.082	4
324.4562	2
324.7214	2
325.3414	17
325.8386	2
326.3013	11
327.3222	10
327.5967	3
328.2962	6
328.5523	2
328.8337	3
329.276	8
330.3042	7
330.6546	3
330.8579	2
331.3198	15
332.3126	9
332.5183	2
332.7734	2
333.378	16
334.2434	5
334.5009	3
334.8894	2
335.3733	17
336.2644	16
337.3529	20
337.7227	2
338.2177	4
338.7816	2
339.3364	7
339.5638	5
340.3139	101
340.9906	3
341.3812	7
342.3624	4
342.683	2
343.2897	5
344.1251	2
344.417	6
345.2848	7
345.5916	3
345.8169	2
346.1928	7
346.794	3
347.363	10
347.8171	2
348.3265	6
348.814	2
349.3245	13
350.2962	8
351.2806	4
351.8982	4
352.272	16
352.6551	1
353.313	41
354.2552	3
355.0502	4
355.3136	4
355.6059	1
356.1501	2
356.4297	2
356.714	2
357.2283	6
357.5022	7
358.2756	11
358.5357	3
358.9558	3
359.3564	6
360.146	5
360.6513	3
361.2971	10
362.2769	13
362.9297	1
363.3212	11
364.2339	2
364.5891	2
364.9179	1
365.3731	2
366.7447	1
367.4127	2
367.6266	1
368.0302	1
368.2866	3
368.4648	1
368.6948	2
368.911	3
369.2767	2
369.6229	2
370.038	2
370.2105	2
370.4498	1
371.2975	6
371.5356	5
372.3408	3
372.8665	1
373.4474	16
373.8938	2
374.3851	11
374.9765	2
375.3539	11
375.7566	1
376.3584	13
376.6357	2
376.8452	1
377.3262	5
377.7244	1
378.1902	1
378.6201	3
379.1731	2
379.6202	1
380.2582	1
380.656	3
381.2826	4
382.2588	3
382.744	1
383.2396	5
383.442	3
383.718	2
384.408	3
384.7231	2
385.1969	6
385.4016	3
386.3367	5
386.8992	3
387.4099	18
387.9091	2
388.344	21
389.2735	11
390.2687	5
390.6588	2
391.1213	1
391.4332	1
391.8727	5
392.1178	3
392.47	3
392.7588	5
393.3791	5
393.729	5
394.0892	1
394.3309	5
394.7211	5
395.1136	3
395.3932	3
395.9699	4
396.4465	2
396.7285	2
397.1809	3
397.4698	5
397.9292	5
398.179	6
399.3384	18
399.5364	10
400.3309	9
400.7685	5
401.3373	23
402.3542	51
402.725	5
403.3469	48
403.7385	7
403.932	3
404.3927	11
405.07	2
405.4374	2
405.745	4
406.6619	7
407.7472	13
409.5932	17
411.6522	24
414.4214	292
415.366	23
416.3498	28
417.435	179
418.3384	5
418.7423	2
419.1958	4
419.4559	2
419.8657	1
420.0706	1
420.8095	1
421.1583	1
421.7039	3
422.1402	4
422.5489	6
423.2649	12
424.8364	20
432.3324	999
433.4424	585
434.2151	200
435.0776	88
435.6963	48

NAME: 10'-Apozeaxanthinal; FAB-EBEB; MS2; m/z
PRECURSORMZ: 392.27
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=C1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=O)(C)CC(O)CC1(C)C
INCHI: InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1
INCHIKEY: InChIKey=HQPQTQQUHPFUOA-ZCPYHVQDSA-N
COLLISIONENERGY: 3
FORMULA: C27H36O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000011;
Comment: PrecursorMz=392.27, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 535
13.0099	1
14.0147	2
15.0223	8
24.9894	2
26.0146	10
27.0157	57
28.0218	4
29.0186	48
31.0055	6
35.9631	1
36.9997	5
37.9998	17
39.0009	123
40.0075	11
41.0131	193
42.0051	5
42.9993	116
44.0308	4
44.9961	6
48.9776	7
49.9967	51
50.3472	1
51.0005	123
52.0064	45
53.0092	181
54.0053	9
55.016	299
56.0171	7
57.0274	134
57.5281	1
58.0208	4
59.0153	21
61.0089	9
62.0088	34
62.45	1
63.0085	99
64.0106	28
65.0132	183
66.0253	33
67.0271	182
68.0137	11
69.0212	161
69.4358	1
70.0199	7
71.0258	64
72.0025	6
73.0192	3
74.0065	25
75.0238	38
76.0224	23
77.0252	546
78.0303	126
78.4953	2
79.0387	419
79.6666	1
80.041	54
80.5313	1
81.0436	308
81.5209	1
82.0258	17
82.3028	1
82.5285	4
83.0542	84
84.0349	7
85.0457	121
85.5184	1
86.0207	13
87.0494	24
87.5715	1
88.0346	10
88.4792	1
89.0481	72
89.4414	4
90.0664	26
91.0541	999
91.5305	2
92.0577	96
93.0593	399
94.0529	31
94.5833	3
95.051	363
96.0401	21
96.5789	2
97.0538	32
97.5733	2
98.044	7
98.4537	1
99.0231	7
99.3113	1
100.0246	2
101.0412	18
102.0446	62
103.0553	200
103.5955	2
104.0393	84
105.0508	937
106.0568	105
106.569	3
107.0543	280
107.505	5
108.0386	42
108.5297	2
109.0513	151
109.4495	2
109.6219	1
110.0291	11
110.5019	4
111.0462	21
111.5664	1
112.0381	4
113.0722	15
114.0684	23
115.0362	604
116.0306	191
117.0437	434
117.4907	3
118.0422	96
119.0466	642
119.5349	6
120.0481	104
121.0506	267
121.463	3
122.0327	30
122.3332	2
123.0461	57
123.3874	2
123.6852	2
124.0515	9
124.5407	2
125.0747	15
126.0444	33
127.0446	202
128.0418	656
129.0459	661
130.0528	215
131.0546	502
131.5149	4
132.0582	104
132.3713	4
133.0686	377
134.0839	47
135.07	163
135.6268	2
136.0429	21
136.348	3
137.0755	48
138.0369	16
138.5839	2
139.0661	91
139.42	2
140.086	33
141.0746	521
142.08	413
143.0921	561
143.5598	4
144.0949	191
145.0984	581
146.0995	74
146.427	5
147.1134	193
147.5853	3
148.1008	27
149.0827	131
149.5209	2
150.068	63
151.101	81
152.0943	220
153.0984	285
153.5482	4
154.1081	128
154.5763	4
155.1032	420
156.108	241
157.1094	533
158.1134	135
159.1058	379
160.0947	54
161.1034	118
161.5279	4
162.0984	21
162.4522	4
163.093	56
164.1013	38
165.0776	428
166.0859	151
167.0764	316
168.0807	130
168.5525	3
169.0956	353
170.0937	126
171.1015	282
172.0975	74
172.5264	4
173.1144	200
174.0899	32
174.3642	4
175.12	107
175.5852	5
176.0801	47
177.0866	72
178.0751	235
179.0845	294
179.4739	4
180.0943	100
181.0944	286
181.5731	4
182.0938	114
182.4663	5
183.1049	290
184.1042	81
185.1059	182
186.0957	43
186.4688	3
187.1218	89
188.1227	37
189.1065	156
189.5405	6
190.1173	43
191.107	153
192.1166	105
193.1163	224
194.1255	110
195.1331	252
196.1493	70
197.1463	234
198.1324	49
199.1496	134
200.1446	30
201.1635	75
202.1301	106
203.1283	107
203.5605	2
204.1504	45
204.6435	3
205.1368	102
206.1441	76
207.1425	142
207.5393	4
208.1587	75
209.1577	180
209.7579	1
210.189	45
211.168	98
212.1772	30
212.5106	5
213.162	73
214.1077	17
215.1426	105
216.1447	52
217.1647	115
218.1477	46
218.6543	6
219.1693	111
220.1684	40
220.5201	3
221.1812	115
222.1684	39
223.19	121
223.6449	4
224.1783	32
225.2051	74
226.1535	38
227.189	47
227.5791	5
228.1679	41
228.498	5
229.1667	61
230.1637	39
230.5934	4
231.1836	65
231.5638	3
231.7554	2
232.1987	33
232.6939	2
233.2006	72
234.1933	27
234.5913	5
235.207	65
236.2055	23
236.5279	2
237.1948	59
237.7538	3
238.1936	22
239.1794	68
240.1424	22
241.1917	41
241.6604	2
242.2008	22
243.179	50
243.7019	3
244.1926	17
244.698	2
245.192	50
246.176	23
246.5549	3
247.1913	67
248.1872	28
248.7179	1
249.2081	54
250.1743	22
250.5815	1
251.2351	36
252.2002	20
253.2236	33
253.7966	1
254.1911	14
254.5576	2
255.2066	36
255.7809	2
256.1921	18
256.6637	2
257.2018	41
257.7056	3
258.2116	22
259.2102	42
260.1902	16
260.4906	3
261.1975	41
261.5977	2
262.2278	14
262.5845	3
263.2167	48
264.185	13
265.2596	27
266.1575	9
266.7277	2
267.2022	36
267.5706	4
268.2159	9
269.2173	38
269.7233	2
270.2304	18
271.2238	37
272.2267	16
272.7684	3
273.1778	28
273.6258	1
274.1978	12
274.551	1
275.2033	24
276.1798	11
276.4174	5
277.2304	23
277.7413	2
278.2542	15
278.6149	7
279.1926	18
280.2072	9
280.7152	2
281.2023	13
281.5757	2
282.235	23
283.2303	26
283.4797	8
283.6372	2
284.2341	27
285.2402	18
285.7328	2
286.2192	10
286.3863	4
286.6984	1
287.2193	21
288.2007	9
288.5397	1
289.2516	18
289.6144	3
290.1982	5
290.7018	1
291.2232	15
291.5986	2
292.2139	8
292.583	1
293.212	16
293.5447	2
293.8023	1
294.2895	12
295.2629	14
296.2426	9
296.7414	2
297.2663	16
297.5418	3
298.2171	5
298.4238	3
298.6158	1
299.2589	12
299.8455	1
300.2558	38
301.2477	14
301.5213	4
301.6998	1
302.2617	9
302.8036	2
303.2611	15
303.587	2
304.2314	8
304.6848	1
305.2635	13
306.232	4
307.278	17
307.6688	1
308.2592	12
308.8602	2
309.2762	11
310.2273	6
310.6988	2
310.8807	1
311.2503	6
312.2764	18
312.789	1
313.2703	43
313.6733	1
314.2726	7
315.3138	10
316.214	3
317.3337	11
317.9071	3
318.3187	7
319.33	9
319.7009	1
320.2714	4
320.4261	2
320.7688	1
321.2589	6
321.8076	1
322.2047	3
322.5423	1
323.1585	3
323.362	2
324.2494	2
325.2517	3
326.0244	1
326.2593	2
326.9422	2
327.3756	2
327.6858	2
327.9647	2
328.2278	1
328.6884	2
329.288	11
329.9252	1
330.3096	1
331.2708	13
331.5226	2
332.3344	6
333.3218	30
333.7064	3
334.2248	9
335.2417	15
336.2608	9
336.6925	3
337.2528	20
337.7013	2
337.9721	3
338.2292	5
338.4749	2
339.2403	2
339.5979	1
339.9064	1
340.2786	2
340.6739	1
341.2993	1
341.8975	1
342.296	4
342.6547	1
343.14	6
343.3681	3
343.9214	2
344.2928	6
344.8012	2
345.3222	8
345.6528	1
346.2387	5
346.5673	3
346.7859	1
347.3029	22
347.8564	3
348.321	13
348.6768	3
349.3121	11
350.3028	11
350.7218	3
351.1178	3
351.3884	3
351.7123	4
351.9913	3
352.1501	1
352.4595	1
352.9872	4
353.2307	2
353.5986	4
354.0386	4
354.3302	4
355.2197	9
355.6399	6
356.1615	7
356.6026	9
357.3166	8
358.0098	7
358.7029	8
359.3387	21
359.7977	3
360.1114	9
360.2787	4
361.2732	22
362.3107	44
363.3127	94
363.7892	4
364.3188	15
364.6866	2
365.2936	2
365.7512	2
366.0981	1
366.7501	5
373.5722	332
375.359	33
376.2175	26
377.3814	249
378.1563	2
378.559	4
378.8518	2
379.2022	2
379.4449	1
379.7691	1
380.0578	1
380.2701	1
380.6237	1
380.8664	1
382.039	1
382.6584	3
383.1176	5
384.0279	5
392.2624	999
394.1462	147
394.7984	54
395.8929	18

NAME: 12'-Apozeaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 366.26
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: O=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(O)C1
INCHI: InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1
INCHIKEY: InChIKey=PAUIQDPAEDELMC-HEZGKBSMSA-N
COLLISIONENERGY: 3
FORMULA: C25H34O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000012;
Comment: PrecursorMz=366.26, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 472
12.0048	1
13.0149	1
13.9981	2
15.0221	8
19.0185	1
25.0119	2
26.0059	13
27.0131	67
28.0173	7
29.0122	55
29.9865	1
31.0027	6
35.99	1
36.989	7
38.0022	18
39.0011	148
39.7469	1
40.0014	24
41.0114	277
42.0137	8
43.0021	166
44.0068	3
45.0043	10
47.0459	1
47.9971	1
49.0107	6
49.9968	56
51.0017	134
52.006	52
53.0105	225
53.3736	1
54.0151	16
55.0196	312
56.034	8
57.0288	116
58.0201	2
59.0149	24
59.9857	1
61.0159	10
62.0071	35
62.5335	1
63.0129	113
63.4291	1
64.0174	23
64.371	1
65.0171	203
65.4149	1
66.0234	54
66.6224	1
67.0255	218
68.034	7
69.0266	180
69.4955	1
70.0237	2
70.6337	1
71.0198	80
72.0382	1
73.0089	3
74.0088	27
75.0147	34
75.3238	3
75.5654	1
76.0311	26
77.0272	560
78.0381	124
78.4001	3
79.0449	375
80.0402	65
80.3654	1
81.0512	224
82.0267	36
82.475	3
82.5857	1
83.0527	81
83.6219	1
84.021	4
84.7463	1
85.0539	120
85.7156	1
86.0404	14
87.0387	19
88.036	11
88.4859	2
89.0545	70
90.0479	27
91.0558	999
91.5051	2
92.0542	99
93.0626	339
94.0605	34
94.581	5
95.0524	389
96.0479	25
97.0462	51
98.0543	8
98.4849	1
98.7312	1
99.0395	10
99.7379	1
100.04	3
100.5432	1
101.0325	20
101.3399	3
102.0395	63
102.4207	3
103.0535	193
103.617	3
104.0489	85
105.0484	812
106.052	109
107.0558	310
107.534	2
108.0476	40
108.5937	1
109.0509	173
109.4533	1
110.0496	15
110.5456	1
111.0486	21
111.5584	3
112.0438	5
113.0344	17
114.0337	25
114.3037	6
115.0368	592
115.4638	5
116.041	204
117.0452	478
118.0342	103
118.5151	2
119.0471	620
120.0502	96
121.0526	254
121.6806	2
122.0453	30
122.4543	1
123.0437	64
123.4329	2
123.722	1
124.0256	7
124.3525	1
124.6158	2
125.0595	16
125.544	5
126.0499	31
127.0538	209
128.0439	620
129.0522	564
130.0556	194
131.0714	542
132.0744	115
133.0821	363
134.0838	50
135.0725	197
136.0746	16
137.0882	49
137.6338	3
138.0665	13
139.0688	93
140.0796	31
141.0911	479
142.0935	332
143.1005	520
144.1082	184
145.1125	516
145.5239	6
146.1166	83
146.6743	4
147.1139	309
147.7314	3
148.1272	44
149.1178	104
150.103	29
151.1143	62
152.0948	206
153.0964	242
154.1015	121
154.6028	4
155.0974	400
156.0968	216
157.1065	466
158.106	135
159.099	420
160.0966	80
161.0966	152
161.452	5
162.0883	32
163.0922	84
163.4805	3
164.0878	33
165.0839	392
166.0863	126
167.0873	274
168.0897	102
169.0955	301
169.5284	4
170.1038	139
171.1046	304
171.6368	2
172.1019	91
173.1065	248
174.1046	38
175.1191	117
175.5511	3
176.0824	38
177.0897	66
177.3892	10
178.0875	207
179.0907	245
180.0992	102
181.1032	263
182.1076	96
183.1203	280
184.1264	81
184.6366	5
185.1309	178
186.1298	34
186.4921	2
187.1311	82
188.1128	20
189.1168	121
190.1212	44
191.1219	152
192.1289	105
193.1323	180
194.14	76
194.612	3
195.146	226
196.1464	83
197.1581	223
198.1473	59
199.1527	129
200.1504	38
201.1484	96
202.1398	85
203.1404	96
204.1534	42
205.1476	108
206.1721	76
207.155	138
208.1651	60
209.1675	152
210.1692	43
210.5485	3
211.1812	113
212.1513	36
213.1679	115
213.6427	3
214.1616	21
214.5664	3
215.1626	79
215.5876	4
216.181	54
217.1875	97
218.1846	35
219.18	90
220.1767	35
221.1767	97
222.2009	38
223.1893	104
224.189	25
225.205	76
226.1801	26
226.6677	3
227.1834	37
228.1479	21
228.5986	2
229.1819	31
229.5935	2
230.189	25
230.4842	3
231.1792	48
232.2049	22
233.1936	78
234.1915	26
234.6926	3
235.1927	70
235.6295	3
236.204	27
237.2036	68
238.2134	22
238.545	2
239.2163	43
239.7229	3
240.1884	9
241.2078	29
242.1973	10
242.5533	2
243.2152	27
244.1839	13
244.5844	3
245.179	29
245.7995	3
246.2156	21
247.1915	47
248.2219	22
248.6894	3
249.2233	62
250.233	20
251.2167	53
251.7689	2
252.2347	13
253.2057	32
254.2292	10
255.2106	89
256.2163	9
257.2343	28
257.5968	5
258.192	16
258.5132	3
259.2123	27
260.1391	9
260.6701	2
261.2091	32
261.6888	3
262.2088	11
263.2167	40
263.7228	2
264.2117	15
264.5081	2
265.2199	37
265.7846	3
266.2142	14
267.2087	33
268.2144	11
269.2303	25
270.2191	23
270.6501	1
271.2192	25
271.627	1
272.2094	6
273.2169	15
274.2174	14
275.2333	15
276.2089	10
276.4301	3
276.6493	2
277.2392	29
278.2555	7
279.2507	22
280.2481	11
281.2396	18
281.6674	1
282.2163	14
283.2497	26
283.8361	2
284.2499	17
284.6536	1
284.8394	1
285.2199	6
285.6086	1
286.2386	24
287.2584	11
288.2611	5
288.5328	2
289.2559	14
290.2266	4
290.5903	2
291.2479	24
292.2542	8
292.7595	1
293.294	10
294.1823	5
294.5432	1
294.8271	1
295.28	15
295.7601	1
296.2393	8
296.7427	1
297.2755	7
298.0005	1
298.3048	4
298.8448	1
299.2877	1
299.8278	1
300.2798	2
300.647	1
301.2498	6
302.1147	2
302.398	1
302.5427	1
303.2822	10
304.2722	4
305.2795	18
305.7514	2
306.2566	11
306.7295	3
307.2904	45
307.6886	2
308.2415	6
308.6427	2
309.2522	17
309.6869	1
310.2924	16
310.8313	1
311.2762	4
311.5097	1
311.9718	1
312.4238	1
313.2661	2
313.5867	1
313.9589	1
314.2681	1
314.5671	2
315.3621	6
315.5601	3
315.9551	2
316.3117	1
316.6502	1
317.2998	11
317.8727	1
318.3295	3
318.951	2
319.3289	6
319.7443	1
320.3193	5
321.2856	24
322.2894	20
322.6028	3
322.8474	3
323.2761	13
323.4662	6
323.7502	3
324.2032	4
325.2882	5
325.6097	3
326.2033	3
326.8192	3
327.6607	3
328.1523	3
328.7713	3
329.2346	3
329.446	2
330.1724	5
330.4931	3
331.2782	5
331.6343	3
332.3011	7
333.3131	31
334.0883	2
334.4455	4
334.6297	3
335.2765	33
336.317	40
336.8474	3
337.2888	46
337.7565	3
338.3072	12
339.0716	2
339.8057	2
347.6205	443
349.2773	27
350.2838	32
351.3723	275
352.0795	5
352.5419	2
353.1521	1
353.7335	1
354.0457	1
354.3702	1
355.0827	1
356.3856	1
356.5847	1
357.447	2
366.2165	999
367.9858	117
368.6212	50
369.5844	17
370.3757	9
371.2135	5
372.4745	4
373.0877	2

NAME: Canthaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 564.4
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C2C)C(CCC2=O)(C)C)C)C)1)(C)C
INCHI: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
INCHIKEY: InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N
COLLISIONENERGY: 3
FORMULA: C40H52O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000013; CAS 514-78-3; LIPIDBANK VCA0040; NIKKAJI  J6.290A;
Comment: PrecursorMz=564.4, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 641
13.6285	1
14.0109	1
15.0201	4
22.9746	1
24.9984	2
26.008	14
27.018	82
28.0256	12
29.0309	57
31.0082	2
35.1114	1
35.9987	1
36.9968	11
38.0081	29
39.0191	206
40.0252	26
41.0359	399
42.0304	15
42.7077	1
43.0292	257
44.0449	1
45.0262	3
48.7223	1
49.0042	8
49.1998	1
50.0118	76
51.021	172
52.0326	63
53.0342	223
54.0367	13
55.0411	596
56.0609	70
57.0514	50
57.5025	1
58.0525	1
59.0502	5
59.9769	2
61.0161	15
62.0179	50
63.0261	151
64.0386	31
65.0375	229
66.0415	35
66.4418	1
67.0494	251
68.0587	8
69.0681	666
70.0631	19
71.0689	24
72.0672	1
73.0298	4
74.0125	45
75.0279	62
76.0317	40
77.0361	591
78.0473	124
79.0491	411
80.0588	48
81.0639	335
81.5305	1
82.0392	7
82.492	1
83.0623	95
84.0592	4
85.0751	10
86.0139	19
87.0183	36
88.0444	12
89.0475	89
90.0708	29
91.0633	999
92.0695	95
93.082	479
94.0833	37
95.0863	212
96.0642	13
97.0791	119
98.0428	14
99.0553	14
99.4541	1
100.0607	4
101.0563	30
102.0577	83
103.0701	216
104.07	102
105.0809	964
106.0923	81
107.0962	356
108.0918	34
109.0957	143
110.0708	14
111.0793	86
112.1014	2
113.0573	28
114.0946	30
115.0547	684
116.0631	231
117.0662	511
118.0709	105
119.077	931
120.0818	91
121.0746	311
122.0633	50
123.0723	112
124.0569	16
125.0659	19
126.0409	51
127.0456	277
128.0475	728
129.0507	730
130.0564	247
131.0661	560
132.062	140
133.0577	774
134.0614	82
135.0719	200
136.0592	30
137.0765	261
138.066	46
139.0566	199
140.0593	51
141.0574	626
142.0622	494
143.0694	703
144.072	243
145.0798	651
145.5931	6
146.0789	106
147.0831	472
148.0716	65
149.1027	93
150.0708	40
151.0746	92
152.0681	318
153.0737	386
154.0816	187
155.0918	571
156.0986	347
157.1021	641
158.1079	155
159.1173	379
160.1162	82
161.1231	209
162.1335	42
163.1124	169
164.1103	55
165.0992	645
166.1099	211
167.1158	415
168.1183	163
169.1267	485
170.1259	173
171.1328	366
172.1207	98
173.1333	234
174.1226	49
175.131	171
176.0946	85
177.1228	85
178.0948	353
179.0973	468
180.1104	184
181.1114	431
182.1172	158
183.1166	399
184.128	100
185.1143	266
186.1013	57
187.1216	188
188.1126	48
189.0984	254
190.1034	98
191.0947	262
192.1037	192
193.1032	361
194.1133	183
195.1168	414
196.1123	134
197.1226	307
198.1148	57
199.1205	173
200.095	91
201.1204	162
202.0874	191
203.1138	261
204.1076	76
205.1077	198
206.114	138
207.118	275
208.131	122
209.1316	272
210.1269	67
211.1385	191
211.7081	4
212.1521	37
213.14	163
214.153	35
215.1317	287
216.1225	85
217.1339	175
218.1371	79
219.1451	178
220.1564	85
221.1551	198
222.1629	64
223.1726	167
224.1624	54
225.17	111
226.162	65
227.1748	94
228.1499	78
229.167	133
230.1802	63
231.1632	121
232.1684	62
233.1754	137
234.1829	60
235.1863	121
236.2017	34
237.1855	124
238.1973	33
239.1672	139
240.1608	41
241.1765	101
242.1591	36
243.1595	92
244.1662	48
245.1775	107
246.1877	46
247.1954	116
248.1946	35
249.2014	92
250.1851	27
251.2014	84
252.1858	46
253.1953	92
254.1932	29
255.1984	93
256.1833	31
257.2053	79
258.207	36
259.2061	92
260.2245	32
261.1963	82
262.2315	23
263.2082	68
264.1808	23
265.1978	74
266.2062	24
267.2135	83
268.221	27
269.2347	55
270.2237	28
271.2321	56
271.6147	3
272.2085	22
273.2126	53
274.2259	21
275.2306	58
276.1811	23
277.2466	56
277.7294	2
278.2344	21
279.2415	65
280.2446	21
281.2449	69
282.2307	25
283.261	58
283.7077	3
284.2502	16
285.2412	36
286.2398	16
287.2726	47
288.2381	15
289.2417	41
290.1851	12
291.2215	35
292.2361	10
293.2318	40
294.2439	17
295.2429	40
296.2304	15
297.2077	26
298.1483	9
299.2251	29
300.2281	11
301.2329	23
302.2216	13
303.218	31
304.2057	11
304.5694	1
305.2409	27
306.2038	9
306.6032	1
307.2202	26
308.2486	11
309.2417	18
310.2158	6
311.233	18
312.2164	9
313.2473	23
313.7554	2
314.2488	7
315.212	28
316.242	8
317.2471	26
318.2657	7
318.6927	2
319.2666	19
320.2752	5
321.235	11
321.7321	1
322.2217	5
322.5155	2
323.2442	8
323.5885	1
324.2669	6
325.217	14
326.2459	6
327.2469	13
328.2688	5
328.6134	1
329.2701	21
330.2597	10
331.2645	25
332.2731	6
333.2671	24
334.2538	10
335.2822	23
335.7794	2
336.2395	5
337.2712	6
338.2719	5
339.2728	13
340.2085	7
341.2676	10
342.2586	4
342.6702	1
343.2675	15
344.3123	6
345.2725	17
346.2701	10
347.299	27
348.2878	10
349.3171	28
350.2542	4
351.2614	9
352.2658	5
352.7599	1
353.2644	4
353.5605	2
353.7645	1
354.275	3
355.1994	9
356.3741	6
357.3078	12
358.3423	3
359.292	21
360.3534	13
361.3316	54
362.3398	18
363.1842	3
364.2314	3
365.3084	7
366.3305	3
366.7358	1
367.2887	6
367.709	1
368.2812	4
369.338	8
370.2057	2
370.5307	1
371.3134	10
372.3547	9
373.3257	20
374.3712	6
375.3231	5
376.2885	2
376.4792	1
376.9008	1
377.3702	4
377.9647	1
378.4163	1
378.7024	1
379.3418	6
380.3494	6
381.2826	5
381.776	1
382.2844	2
382.8078	1
383.3401	7
384.3228	3
385.3132	5
385.7457	2
386.4155	5
387.2941	3
388.4221	2
389.3591	4
389.6561	1
390.0814	2
390.2694	1
391.2455	2
391.547	1
392.2934	1
393.2846	5
393.5891	1
394.3013	4
395.3719	4
396.0618	1
396.374	2
396.6383	2
397.3507	7
397.8824	1
398.3126	3
398.9102	1
399.3792	11
399.8035	2
400.3727	7
401.3963	10
402.3855	4
403.3524	4
403.752	1
404.2754	2
405.2893	4
405.6905	2
406.0439	2
406.4421	2
407.4131	4
408.3156	1
409.3822	2
410.3744	4
411.3785	13
412.3589	9
412.7201	1
413.3425	7
414.338	5
415.2679	3
416.3488	3
416.7653	1
417.3521	2
418.3719	1
419.3963	3
420.383	6
421.4004	6
422.2956	3
422.5656	1
423.4146	4
423.9309	1
424.2756	1
424.6308	1
425.3218	4
426.3934	14
427.3323	3
427.7249	1
428.2474	3
429.2043	2
430.0494	2
430.5466	1
431.2992	1
432.1952	1
433.03	2
433.4467	2
434.0128	1
434.3563	1
435.3646	4
435.7142	2
436.8346	2
437.3008	4
437.9597	2
438.3466	3
439.1446	6
439.5077	2
439.8141	1
440.3685	2
441.2278	2
441.4341	1
442.9109	8
444.3818	2
445.3372	3
445.8306	1
446.469	1
446.798	1
447.2286	1
448.2171	2
448.6134	2
449.4749	2
450.3977	4
451.4657	6
452.9422	5
454.4234	5
455.5352	6
456.5647	5
457.4001	8
458.3878	7
458.8302	1
459.171	1
459.4878	2
460.4653	1
461.3816	2
461.7164	1
461.9631	1
462.2979	1
462.6791	1
463.4057	5
464.2265	1
464.7767	1
465.4481	3
466.4126	26
467.3681	2
467.7944	1
468.406	2
468.8951	1
469.3468	2
469.8614	1
470.533	4
471.3766	7
472.4208	130
473.3424	3
473.6731	2
474.1234	1
474.4541	1
474.7773	1
475.3743	4
475.7859	1
476.2318	1
476.5206	1
476.8019	1
477.3781	2
477.9543	2
478.4258	6
478.8194	2
479.4226	6
479.7279	2
480.4375	3
481.3521	1
482.2708	1
482.6863	1
483.365	2
483.8821	1
484.4203	10
485.4459	15
486.5238	2
486.8766	1
487.4538	1
488.2597	2
489.2392	3
489.7776	1
490.4969	2
491.3419	3
491.8489	1
492.5055	3
493.4119	5
494.4695	3
495.4299	7
495.7441	3
496.0089	1
496.4413	1
497.3479	3
498.4357	3
498.8292	2
499.2617	3
499.7989	2
500.182	2
500.7012	2
501.0784	1
501.5184	1
501.8835	1
502.2098	1
502.9417	2
503.3937	1
504.1765	2
504.419	2
504.6645	1
505.4773	2
506.4698	4
507.5028	4
507.8846	1
508.4811	36
509.5623	2
510.8541	1
511.1902	1
511.6487	1
512.1266	1
512.5001	1
512.9332	1
513.356	1
514.2179	1
514.8916	2
515.1904	2
515.4742	1
516.1749	1
517.4045	3
517.9379	1
518.4205	3
518.8822	1
519.4022	6
519.7234	2
520.4841	9
521.5825	3
522.3118	2
522.6212	1
522.9589	1
523.5074	3
523.7809	1
524.189	1
524.6419	1
524.9543	1
525.319	1
525.7211	2
526.1337	4
526.6644	3
526.9948	3
527.4567	2
528.2012	1
529.167	2
531.3245	15
532.4969	5
533.5466	7
534.399	10
535.4953	100
536.4286	24
537.35	2
538.2579	2
539.2766	3
539.7134	2
540.2385	2
541.365	5
542.8312	9
543.726	8
546.3805	64
547.4864	20
548.4651	29
549.4889	227
550.4603	9
564.4359	999
566.9438	110
568.595	27
569.6913	15
570.6801	7
571.6807	6
572.318	5

NAME: 2,3'-Dihydroxycanthaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 596.39
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)C(CC(=O)2)O)C)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-32(6)38(44)36(42)26-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-31(5)35(41)25-37(43)40(34,9)10/h11-24,36-37,42-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
INCHIKEY: InChIKey=RAWKXKPJGBUIEG-QISQUURKNA-N
COLLISIONENERGY: 3
FORMULA: C40H52O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000014;
Comment: PrecursorMz=596.39, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1823
9.8304	2
12.9618	1
13.9793	3
14.9809	4
18.9688	3
22.9302	398
24.9567	1
25.9568	27
26.8063	5
26.9597	101
27.9638	14
28.9656	77
29.9327	3
30.9495	19
31.0968	1
35.9012	4
36.9427	18
37.9408	31
38.9448	257
39.1097	5
39.9521	25
40.9645	449
41.2933	4
41.9694	20
42.9516	561
43.9485	12
44.9558	47
47.9068	1
48.8608	1
48.9647	8
49.0901	1
49.9376	60
50.2931	1
50.7461	2
50.941	149
51.9392	52
52.9394	313
53.9527	10
54.9591	369
55.9464	13
56.9588	123
57.9539	6
58.9643	52
59.9358	4
60.6792	4
60.7887	4
60.916	11
61.7437	3
61.9451	51
62.9379	127
63.1431	3
63.4255	6
63.94	30
64.5667	4
64.7197	5
64.9417	193
65.9397	48
66.9381	328
67.6461	1
67.7719	6
67.9382	34
68.9553	281
69.9308	13
70.934	164
71.9611	9
72.9336	19
73.5718	4
73.6839	4
73.921	31
74.9392	27
75.131	4
75.2506	9
75.4613	3
75.9185	44
76.0773	5
76.1873	3
76.3904	1
76.5607	4
76.935	551
77.2201	2
77.5284	3
77.7324	6
77.9341	100
78.3065	6
78.944	466
79.2955	5
79.9319	96
80.474	1
80.7239	2
80.9537	426
81.1884	2
81.388	2
81.9246	57
82.9342	88
83.13	2
83.9027	31
84.9359	103
85.7348	1
85.906	18
86.2245	4
86.9283	27
87.7945	3
87.9393	14
88.0914	4
88.4634	3
88.6175	3
88.9248	74
89.3763	7
89.7318	4
89.9383	36
90.1261	7
90.3292	3
90.4191	3
90.5275	9
90.6291	3
90.9329	970
91.2351	5
91.4504	1
91.9372	105
92.2598	4
92.5759	6
92.9482	474
93.1539	3
93.3246	5
93.9424	46
94.953	196
95.3334	1
95.55	1
95.9222	35
96.1986	2
96.9313	80
97.9252	76
98.105	3
98.8089	10
98.9486	19
99.9016	4
100.5937	4
100.9222	26
101.07	6
101.2353	6
101.9343	50
102.3547	8
102.4778	3
102.5782	4
102.9477	204
103.196	2
103.3469	1
103.9555	99
104.3063	7
104.4582	4
104.6038	4
104.9545	948
105.5459	7
105.9541	78
106.4416	6
106.6358	1
106.9663	446
107.9709	31
108.5645	4
108.6519	4
108.7285	4
108.9724	187
109.3489	7
109.5067	4
109.9267	24
110.415	2
110.9424	66
111.2044	5
111.9146	54
112.9119	40
113.1645	2
113.4109	6
113.4875	6
113.5775	3
113.9045	29
114.1102	4
114.4445	15
114.9223	564
115.3269	5
115.4453	2
115.9258	197
116.1758	8
116.5144	7
116.9385	533
117.6347	4
117.9348	99
118.1206	3
118.2518	1
118.5381	1
118.9416	999
119.366	7
119.6708	1
119.9416	101
120.2408	5
120.5563	1
120.9352	289
121.2368	4
121.3499	3
121.929	27
122.1716	1
122.3883	2
122.5371	3
122.9469	105
123.904	61
124.118	3
124.6649	5
124.9402	85
125.2221	8
125.3	5
125.4742	1
125.8953	64
126.1555	2
126.3083	3
126.4853	8
126.9116	195
127.286	9
127.3792	6
127.4639	1
127.9057	568
128.4079	8
128.5122	5
128.9103	696
129.2048	3
129.2897	3
129.4209	7
129.5771	5
129.911	250
130.1894	4
130.2921	2
130.451	7
130.5589	5
130.9168	549
131.229	9
131.3311	7
131.4837	2
131.9134	159
132.2476	3
132.4935	3
132.9172	531
133.1685	5
133.4257	6
133.5997	5
133.9189	131
134.2631	3
134.3728	6
134.5956	4
134.9283	459
135.3453	4
135.8758	72
136.3736	1
136.9168	110
137.4185	2
137.5374	3
137.8934	32
138.0448	5
138.8837	133
139.1199	5
139.3422	6
139.5255	6
139.8956	76
140.1777	18
140.3029	14
140.8954	476
141.1321	12
141.2952	5
141.3655	3
141.5134	5
141.8929	427
142.3018	5
142.4997	5
142.9062	682
143.1872	4
143.3786	6
143.9165	227
144.4088	7
144.9153	649
145.2455	6
145.5093	1
145.8997	101
146.1183	7
146.471	3
146.9325	419
147.2581	7
147.451	3
147.5658	2
147.9123	33
148.1594	3
148.2569	3
148.4427	6
148.6291	6
148.9278	126
149.5028	5
149.6667	10
149.9015	47
150.1631	5
150.4282	12
150.6083	5
150.9203	99
151.2546	2
151.4797	6
151.8986	216
152.4531	13
152.9153	310
153.2502	6
153.5556	1
153.9182	173
154.203	2
154.4381	13
154.9308	503
155.4519	10
155.9281	303
156.2713	10
156.4369	5
156.9466	612
157.3447	6
157.5427	11
157.9444	147
158.2316	3
158.3522	4
158.9437	414
159.4417	4
159.9493	76
160.2026	6
160.343	8
160.4741	6
160.5741	5
160.9646	248
161.2998	12
161.3688	6
161.5452	1
161.6751	11
161.9557	48
162.0781	19
162.2493	5
162.4421	10
162.5483	5
162.9564	128
163.2536	7
163.4568	3
163.9668	40
164.248	10
164.4052	22
164.5069	14
164.9495	486
165.2377	3
165.4181	7
165.5436	12
165.9568	199
166.2065	4
166.3035	3
166.9635	407
167.4348	4
167.6013	2
167.9628	137
168.3271	10
168.4359	3
168.6439	6
168.9785	436
169.2724	1
169.5105	8
169.631	3
169.9917	216
170.3112	2
170.4516	6
170.5948	10
170.9898	328
171.5147	8
171.6179	5
171.9888	111
172.3917	7
172.5215	7
172.9898	262
173.3365	13
173.4576	10
173.5718	4
173.9671	75
174.2222	2
174.376	1
174.5223	5
174.9831	135
175.2242	9
175.3985	2
175.9482	65
176.1819	10
176.5383	2
176.9725	92
177.1887	16
177.3005	9
177.4035	5
177.9532	242
178.3954	3
178.951	330
179.2071	9
179.4024	6
179.9536	159
180.3458	6
180.5221	7
180.9657	358
181.337	6
181.4683	6
181.5791	5
181.9587	173
182.2269	5
182.4349	6
182.9674	391
183.361	8
183.6158	6
183.9685	133
184.2288	1
184.383	5
184.5241	5
184.6379	6
184.9703	206
185.3391	3
185.4543	5
185.6181	3
185.9343	74
186.2148	8
186.3987	9
186.9723	165
187.3224	10
187.402	5
187.5963	5
187.9369	46
188.2611	6
188.4706	14
188.9556	219
189.4243	8
189.5879	4
189.9647	61
190.292	13
190.9331	188
191.2785	4
191.3734	3
191.5269	9
191.9461	147
192.552	4
192.9418	304
193.3461	2
193.4839	6
193.9601	166
194.2365	13
194.4095	3
194.9508	408
195.1963	12
195.5088	11
195.9614	133
196.4258	9
196.9656	299
197.3288	3
197.4621	4
197.5815	6
197.692	8
197.9856	104
198.3034	5
198.6738	5
198.9744	162
199.2716	6
199.5765	13
199.9582	61
200.5378	2
200.9564	114
201.2616	4
201.4754	5
201.9385	128
202.3615	10
202.4751	6
202.9627	153
203.4621	5
203.9139	80
204.2653	11
204.4546	7
204.9593	148
205.2228	3
205.3615	3
205.9559	117
206.2897	5
206.5596	7
206.9719	236
207.328	9
207.5071	5
207.9814	138
208.3391	6
208.9789	257
209.4778	6
209.9887	97
210.9601	186
211.2828	5
211.4004	6
211.5576	8
211.9994	58
212.3293	7
212.5408	7
212.987	145
213.3985	6
213.6221	10
213.8456	34
213.98	42
214.065	22
214.2552	7
214.5108	7
214.97	176
215.2599	2
215.43	6
215.7464	17
215.9981	82
216.2498	9
216.3941	4
216.5894	8
216.9716	165
217.4648	2
217.9741	69
218.3481	1
218.457	3
218.561	3
218.9973	166
219.3373	10
219.4847	6
219.5496	3
219.984	71
220.9984	162
221.4128	10
221.5582	4
221.7112	8
222.0034	64
222.3313	1
222.5669	11
223.011	170
223.3691	12
223.572	6
223.9855	52
224.2625	1
224.4207	7
225.0009	92
225.526	8
225.7591	25
226.0371	69
226.3264	1
226.5365	3
227.0093	66
227.3975	4
227.745	7
228.0015	56
228.2938	2
228.5041	2
228.685	10
229.0089	113
229.7109	8
230.037	56
230.4053	3
231.0158	196
231.5969	6
232.023	71
232.4918	1
233.0374	119
233.4865	5
233.6266	7
234.0316	70
234.5145	13
235.036	146
235.5093	5
235.9868	44
236.4413	3
236.6216	5
237.0278	104
237.5421	4
237.7309	9
238.1064	34
238.4096	4
238.5465	5
239.026	110
239.2387	13
239.5049	9
239.7465	6
240.0218	49
240.1932	14
240.3814	11
240.6217	4
240.9969	76
241.6307	1
242.0004	41
242.2099	7
242.3069	4
243.0248	137
243.6865	4
244.0185	68
244.2077	13
244.3527	7
244.5546	13
245.0091	95
245.2202	17
245.5855	4
245.7854	9
246.0564	56
246.5499	5
247.0378	133
247.254	11
247.4371	5
247.5399	1
248.0104	42
248.2471	7
248.7347	7
249.0687	85
249.3167	7
249.5606	6
249.8883	23
250.0815	26
250.2549	4
250.5785	7
251.0431	54
251.7434	12
252.027	32
252.398	7
253.0175	78
253.5665	2
253.7034	7
254.0436	34
254.2977	5
254.3867	2
254.5957	5
255.0419	87
255.5206	5
256.0475	61
256.2856	14
257.0309	91
257.5453	12
257.7672	14
258.0435	37
258.2739	5
258.3877	7
259.0053	88
259.2789	7
259.6676	5
260.031	38
260.2064	15
260.4595	2
261.0513	73
261.2104	31
262.0168	26
262.333	2
262.413	1
262.5375	6
263.0399	49
263.3322	7
263.4794	2
263.7044	11
263.8396	12
263.9748	28
264.0966	38
264.4024	9
264.6176	3
264.7486	12
265.0035	53
265.1982	10
265.3526	3
265.4581	1
265.662	6
265.8462	6
266.087	19
266.2081	6
266.5254	4
266.6395	6
266.8053	7
267.0908	43
267.4613	2
267.6052	5
267.7433	2
268.0226	18
268.2274	9
268.5627	3
268.7356	7
269.0532	93
269.3793	6
269.4807	6
269.5863	6
269.7685	10
270.0075	24
270.4004	3
270.6422	3
271.0366	65
271.4402	1
271.6849	5
272.0588	41
272.4207	4
272.6627	9
273.0658	56
273.4796	9
274.0375	28
274.259	6
274.5374	8
275.0486	53
275.3043	8
275.5464	2
275.6729	3
275.9562	27
276.126	22
276.5231	13
276.7312	3
277.0708	54
277.2771	6
277.4111	7
277.8833	12
278.0407	38
278.1287	18
278.3535	1
279.0549	33
279.5643	6
279.7296	5
280.0403	20
280.2425	7
280.4852	5
281.0501	34
281.4752	2
281.6221	5
281.7101	6
282.0289	17
282.2468	4
282.5578	3
283.0385	40
283.2032	22
283.4965	3
283.8217	7
284.0916	27
284.6158	1
285.0499	74
285.3945	2
285.4875	2
285.8265	10
286.1235	45
286.6345	2
287.0389	45
287.5792	6
287.9531	27
288.0854	29
288.1856	13
288.3413	8
288.5169	3
289.0965	50
289.1961	24
289.4976	5
289.6185	6
289.7828	10
289.9856	17
290.1833	7
290.8236	7
291.0811	36
291.4184	7
292.0461	18
292.4105	3
293.086	40
293.4956	1
293.8518	3
294.058	16
294.1739	4
294.3709	3
295.0444	38
295.1703	29
295.6248	5
296.1014	23
296.2614	19
296.4692	6
297.0911	92
297.6781	6
297.8667	17
297.9607	15
298.1422	21
298.4689	11
299.0633	59
299.4484	9
299.6371	7
300.0472	35
300.2131	14
300.5642	4
301.0648	48
301.4837	7
301.661	2
301.7992	9
302.0243	19
302.2587	6
303.0795	51
303.2405	21
303.4037	5
303.6695	5
304.0387	43
304.2119	5
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602.3404	34
602.5515	20
602.7416	7
602.8826	24
603.0612	13
603.3228	13
603.6005	11
603.9294	19

NAME: Capsanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=C(C=CC=C(C=CC(=O)C(C(C)(C)2)(C)CC(C2)O)C)C)C=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
INCHIKEY: InChIKey=VYIRVAXUEZSDNC-RDJLEWNRSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000015; CAS 465-42-9; KEGG C08584; LIPIDBANK VCA0045; NIKKAJI J5.891B; PUBCHEM 10777;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 583
13.0276	1
14.0293	1
15.04	6
26.0392	10
27.0424	62
28.0442	5
29.0477	71
30.0238	1
31.0373	8
36.0281	1
37.0366	5
38.0278	14
39.0406	119
40.0459	13
41.0479	259
42.0533	6
43.0333	246
44.0315	4
45.0257	6
47.0154	1
49.0138	1
50.0212	23
51.0254	57
52.0214	18
53.0288	105
54.0277	6
55.0354	306
56.0401	6
57.0462	123
58.0029	1
59.0223	20
61.007	4
62.0203	13
63.0142	42
64.0147	12
64.4929	1
65.0231	88
66.0218	16
67.0283	163
68.0235	5
69.0249	251
70.025	5
71.0185	90
72.0435	1
73.0555	2
74.0272	15
75.0252	19
76.0134	14
77.0204	253
78.0239	57
79.0331	232
80.0256	32
81.0368	250
81.6897	1
82.0285	12
83.0493	933
84.0464	7
84.4631	1
85.0516	228
85.6131	1
86.0474	6
87.0243	10
88.0171	5
89.0485	31
90.0341	14
91.049	563
92.05	54
93.0533	354
94.0658	25
95.0578	213
95.515	2
96.034	11
97.0532	53
98.0458	9
99.0336	29
100.0179	2
101.0551	9
102.0515	33
103.0638	100
104.0488	40
105.0607	665
106.0605	65
107.0676	293
108.0485	25
109.0779	999
110.0547	16
111.0527	44
111.4375	1
112.0187	3
113.0536	10
114.0325	10
115.051	329
116.0471	116
117.0504	304
118.0439	53
119.0488	659
120.0509	63
121.0502	282
122.0295	24
123.0501	62
124.0622	5
125.0499	214
126.0303	17
127.0492	197
128.0351	363
129.0366	411
130.0364	156
131.0419	397
132.0327	76
133.0506	322
134.0554	32
135.0425	176
136.0076	9
137.027	37
138.0228	5
139.0357	54
140.0527	18
141.0372	299
142.0389	283
143.046	480
144.0512	151
145.0531	568
146.0515	55
147.0554	183
148.0471	21
149.0662	71
150.048	14
151.0646	52
152.0718	127
153.0712	179
154.0803	98
155.0726	304
156.0776	193
157.082	448
158.0932	115
159.0772	587
160.1064	34
161.0965	99
162.1007	12
163.1221	40
164.0878	23
165.096	294
166.1005	94
167.1028	209
168.1043	84
169.1167	284
170.1222	106
171.1254	232
172.1115	58
173.1207	169
174.1186	17
175.1502	87
176.1196	30
177.1227	44
178.0979	146
179.0963	210
180.1059	92
181.0981	242
182.1075	102
183.1086	245
184.1148	61
185.1066	150
186.1095	25
187.1176	72
188.0751	16
189.0904	88
190.0867	34
191.0957	122
192.0993	96
193.0898	187
194.087	93
195.0983	246
196.1087	73
197.1121	207
198.107	35
199.1069	84
200.1028	19
201.1206	44
202.0917	66
203.0953	87
204.0994	40
205.0979	92
206.0818	61
207.1026	165
208.1012	69
209.1093	195
210.1058	45
211.1164	97
212.1169	20
213.1209	40
214.1728	13
215.1104	81
216.1021	33
217.1232	87
218.1403	36
219.1256	95
220.1343	48
221.1359	172
222.124	42
223.1448	102
224.1446	23
225.1586	61
226.1438	23
227.1571	31
228.1662	28
229.1065	58
230.1472	28
231.1288	60
232.1637	33
233.1559	78
234.147	27
235.1631	80
236.1595	26
237.1887	68
238.1843	14
239.168	44
240.1397	14
241.1658	33
242.1413	17
243.1573	51
244.1597	25
245.1594	51
246.175	26
247.1707	61
248.1792	18
249.1819	58
250.1926	19
251.2006	36
252.1841	19
253.1881	31
254.1614	11
255.1877	35
256.2004	17
257.1878	38
258.1685	21
259.196	57
260.2099	15
261.2086	51
262.2154	12
263.2054	39
264.2376	8
265.2096	28
266.2051	15
267.1979	25
268.208	11
269.209	32
270.2104	15
271.2105	32
272.2	14
273.1881	29
274.2295	16
275.2147	29
276.2291	11
277.208	20
278.2198	8
279.2179	15
279.6322	2
280.2397	6
281.2336	17
282.2387	12
283.2269	28
284.2076	15
285.1948	27
286.2009	7
287.2244	26
288.2545	6
289.2379	21
290.206	9
291.2242	14
292.2567	8
293.2115	14
294.1682	7
295.2467	21
296.26	12
297.2219	19
298.2388	9
299.2105	25
300.1731	6
301.2125	20
302.2193	8
303.1904	13
304.1898	4
305.2301	9
306.2503	6
307.2082	13
308.2053	6
309.2074	11
310.2143	10
311.1635	14
312.1866	6
313.2145	14
314.2411	5
315.2256	10
316.2667	4
317.2344	10
318.2838	4
319.247	10
320.1588	3
321.2841	9
322.2919	5
323.2261	7
324.2029	4
324.6081	1
325.183	11
326.2104	6
327.2301	8
328.2234	4
329.2529	12
330.2245	4
331.256	4
332.2546	3
333.2613	11
333.6688	1
334.2997	5
335.2935	12
336.3052	6
337.2936	15
338.2947	6
339.2346	7
340.3194	3
341.2424	8
342.252	3
343.2901	6
343.5119	3
343.8801	1
344.3332	4
345.2646	5
346.4449	4
347.3263	9
348.2362	12
349.2706	14
350.2343	6
351.291	9
352.3039	6
353.2633	12
354.3143	4
355.3181	6
356.319	3
357.2916	5
358.2659	4
359.2862	5
359.7451	1
360.2876	5
361.3365	9
362.3018	8
363.3085	10
364.3342	5
365.2624	14
366.2805	5
367.2957	9
368.2463	4
369.3295	4
369.6921	2
370.3056	2
371.3544	4
372.1021	2
372.6573	1
373.301	8
374.2556	6
375.2971	11
376.285	12
377.2627	8
378.3016	12
379.2744	7
380.3199	5
381.2882	13
382.334	2
383.342	5
384.3881	1
385.3727	4
386.2596	1
387.396	3
388.3415	3
389.134	2
389.535	1
390.2913	1
391.2798	12
392.2732	4
393.3345	3
394.3503	1
395.393	4
396.2572	1
397.3144	4
398.2832	3
399.2726	5
400.2416	3
401.3119	8
402.1942	3
403.2505	6
404.3369	3
405.335	1
406.2271	1
407.2981	3
408.1557	2
409.185	3
410.2354	1
411.2986	7
412.3967	1
413.3637	12
414.2692	12
415.3613	8
416.2907	5
417.3293	6
418.2621	5
419.2803	8
419.6819	1
420.2417	2
420.762	1
421.0403	1
421.4563	2
422.1174	2
422.584	2
423.1313	3
423.5093	1
424.3113	1
424.7163	1
425.1672	3
425.4283	2
426.3578	4
427.3171	8
428.2971	33
429.3261	63
430.3	5
431.2865	12
432.3127	4
433.0813	1
433.5272	2
434.114	1
434.4508	1
434.7166	1
435.2543	2
436.0009	1
437.0102	1
437.7838	1
438.2299	2
439.366	6
440.2838	5
441.3725	5
442.2414	4
443.3367	9
444.3007	9
445.2743	4
446.3493	3
446.5647	1
447.2709	3
448.2954	2
449.1173	1
449.9044	1
450.3622	1
451.2111	2
452.5623	4
453.1437	3
453.8709	3
455.2827	5
457.1922	125
458.0511	12
458.6534	5
459.8533	3
460.4478	4
461.2382	3
462.4315	4
463.5569	4
464.3182	3
465.1636	3
466.1087	2
467.2296	2
468.0989	3
468.6072	4
469.1789	5
470.4584	5
471.2931	4
472.3083	15
472.9514	4
474.2092	7
475.8125	3
477.332	8
478.3097	6
479.2162	3
479.736	1
480.0577	1
480.3525	1
481.099	2
482.2751	1
482.6587	1
483.4624	4
484.2773	5
485.4172	2
486.0752	2
486.3765	3
486.6016	1
487.0313	1
487.3945	2
488.2302	2
488.9687	1
489.5274	3
490.3949	5
492.3343	192
493.3112	4
493.8859	2
494.2723	1
495.2335	1
496.4006	3
497.2131	2
498.3043	19
499.364	8
500.2051	3
500.4253	1
501.2111	1
501.4186	1
502.4008	1
503.3673	2
504.3449	18
505.3432	15
505.9771	1
506.6411	1
507.4446	1
508.2164	1
509.3893	1
509.6128	1
510.3419	3
511.2106	2
511.5657	2
512.4139	6
512.9814	1
513.392	2
514.3417	1
515.2217	1
516.2109	1
516.5306	1
517.2158	1
517.9422	1
519.3428	1
520.1595	1
522.1872	1
523.1782	1
524.4083	2
525.3107	2
526.3209	4
527.2946	4
528.2051	3
528.5298	1
529.4546	1
532.1423	1
535.5099	1
536.264	1
537.1924	2
537.5268	1
538.0972	1
539.295	4
540.3741	4
541.3186	12
542.2695	1
542.9921	3
543.3884	3
543.9954	3
544.6373	1
545.3506	2
545.8879	2
546.2969	2
546.7217	2
547.2068	1
547.5159	1
548.3909	3
549.06	2
549.553	1
550.192	3
551.4588	11
551.9868	3
552.3674	1
553.5709	3
554.4098	6
555.3582	14
556.3748	4
566.4238	264
567.3616	29
568.2266	23
569.38	108
584.3538	999
586.512	299
587.5104	132
588.5834	67
589.881	30
591.5903	16

NAME: Capsanthin-3,6-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C1)C(C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)C)=O)(C)CC1O
INCHI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1
INCHIKEY: InChIKey=TWTPPPZIWNGQCQ-YNKJSWFTSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000016; LIPIDBANK VCA0048; NIKKAJI J753.587B;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 349
27.0507	47
29.0548	33
38.0535	9
39.0474	77
40.0563	11
41.0567	158
42.046	10
43.0307	642
50.0402	12
51.023	26
52.041	11
53.0258	52
55.0295	245
56.0375	10
57.0423	54
59.0156	15
63.0101	22
65.0255	41
66.0256	12
67.021	108
68.0252	15
69.0129	236
70.0005	31
71.0121	116
75.0152	13
76.0039	9
77.0179	150
78.0128	43
79.0252	170
80.0209	45
81.0249	208
82.0065	36
83.0401	816
84.0299	12
85.0412	136
87.0045	26
89.0413	26
91.0422	355
92.0333	41
93.0444	254
94.0511	21
95.0379	255
96.03	23
97.0395	118
98.029	21
99.0192	41
102.0561	24
103.0641	76
104.0294	33
105.0496	502
106.0493	60
107.0607	233
108.0512	53
109.0711	999
110.0434	23
111.0456	104
113.0665	87
115.0486	214
116.0349	87
117.0455	210
118.0377	43
119.0414	439
120.0294	59
121.0346	266
122.0198	41
123.0265	130
125.0354	258
126.0131	28
127.0441	150
128.0302	245
129.0278	303
130.0251	118
131.0325	319
132.028	99
133.0422	282
134.0227	32
135.0277	159
136.0105	42
137.0341	44
138.0216	10
139.0528	144
140.028	19
141.0365	192
142.0343	203
143.0348	399
144.0348	145
145.0476	555
146.0335	60
147.0381	173
148.0363	20
149.0414	64
150.0654	22
151.074	56
152.0538	89
153.0629	145
154.0684	71
155.0719	277
156.0718	157
157.0741	381
158.0653	101
159.0679	521
160.0654	248
161.0742	139
162.0614	22
163.1079	54
164.1013	17
165.0879	240
166.1055	82
167.1012	146
168.1023	74
169.1072	233
170.1143	86
171.1194	199
172.1079	68
173.1047	150
174.1082	26
175.1156	63
176.1327	17
177.1006	37
178.1086	98
179.0945	193
180.1023	85
181.0972	371
182.1094	80
183.0965	256
184.0903	70
185.103	159
186.089	35
187.0862	73
188.0932	22
189.0887	67
190.1092	29
191.0738	88
192.0894	70
193.0873	136
194.098	86
195.0955	228
196.0997	73
197.103	245
198.09	53
199.1005	111
200.1024	27
201.0926	47
202.0879	46
203.0884	72
204.1047	33
205.0955	83
206.0945	63
207.0862	137
208.1093	93
209.1021	182
210.0985	63
211.1062	125
212.0943	32
213.0984	57
214.1199	17
215.0924	63
216.1165	30
217.1023	55
218.1056	30
219.1233	74
220.1353	46
221.1292	468
222.1173	46
223.126	121
224.1289	31
225.1416	74
226.1128	26
227.1528	53
228.1855	25
229.1532	61
230.1463	15
231.146	59
232.1445	48
233.1534	152
234.1617	52
235.1532	94
236.1405	26
237.0954	67
238.152	21
239.1435	46
240.1307	12
241.1729	31
242.1437	16
243.1445	35
244.1442	23
245.1582	83
246.157	167
247.1874	118
248.1588	26
249.1837	59
250.1776	19
251.2016	54
252.1712	19
253.174	29
255.1853	26
256.142	12
257.1806	34
258.1741	22
259.1754	44
260.1852	27
261.1874	54
262.1491	19
263.2054	53
264.2022	14
265.2136	35
266.1451	10
267.1743	20
268.2085	12
269.188	21
270.2245	12
271.192	62
272.196	33
273.2081	90
274.1843	38
275.1829	47
276.2211	20
277.2407	34
279.2046	17
280.224	11
281.1695	12
283.2127	23
284.2253	22
285.1892	96
286.1912	368
287.2124	71
288.2529	9
289.2036	33
290.2572	11
291.2036	23
293.1793	10
295.2172	23
296.1507	11
297.2234	37
298.2221	57
299.2116	133
300.225	32
301.2086	27
303.2081	18
305.2386	22
307.2558	15
309.2516	26
310.1533	22
311.1929	81
312.1646	55
313.2396	33
315.2444	13
317.2341	17
319.2246	15
321.7496	11
323.1985	19
324.2139	18
325.1771	35
326.2517	12
327.1691	12
329.3178	12
331.2637	10
333.2851	10
335.2674	9
337.2679	22
338.2858	12
339.2737	15
345.2854	9
347.2206	12
349.3046	26
351.2379	31
352.2868	23
353.2515	45
354.2498	12
355.3535	9
362.6152	26
364.2506	27
365.2665	66
366.2867	22
367.3078	12
371.3505	11
375.3604	13
376.2678	15
377.2807	33
378.2842	26
379.2878	70
380.2884	109
387.309	11
388.2917	9
389.2776	26
390.2734	29
391.274	45
392.2556	37
393.2484	9
399.4099	9
401.3351	9
403.3776	10
415.2762	12
417.3261	30
418.3073	24
419.3189	35
429.3611	15
430.2792	29
431.294	47
432.293	89
433.2696	39
442.3566	14
443.2797	12
444.291	25
445.28	156
446.3877	15
447.2117	12
454.2793	23
456.3666	10
457.2523	19
458.2938	12
472.3118	19
473.2966	203
474.2911	39
478.8781	9
480.2759	10
485.3419	9
487.4436	11
493.3219	19
494.3173	33
499.3339	13
500.2947	16
501.3952	14
505.3198	13
506.3485	63
507.2649	18
508.329	44
514.3458	29
515.351	19
516.3579	26
519.2969	16
520.3394	194
526.3511	14
527.4432	11
539.4057	15
541.3203	13
542.3619	28
543.3105	28
546.3525	9
556.3761	23
557.3511	123
571.3701	24
577.6267	32
582.4031	798
583.3633	43
584.3172	50
585.3787	248
600.3276	999
603.5496	247

NAME: 3'-Deoxycapsanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C=CC=C(C=CC(=O)C(C1)(C)C(CC1)(C)C)C)C
INCHI: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-24-36-34(5)28-35(41)29-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)23-25-37(42)40(10)27-15-26-39(40,8)9/h11-14,16-25,35,41H,15,26-29H2,1-10H3/b12-11+,18-13+,19-14+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t35-,40+/m1/s1
INCHIKEY: InChIKey=ZPLDHICCJOHBSS-WCODUNAQSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000017; CAS 7044-42-0; NIKKAJI J1.998.453B;
Comment: PrecursorMz=568, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1476
1.5184	3
3.3107	1
12.6924	3
13.9723	1
14.9748	1
22.9226	1
25.9562	5
26.958	22
27.9561	2
28.9686	37
30.96	1
36.909	5
37.9484	11
38.6646	1
38.9462	73
39.8262	1
39.9554	9
40.9671	195
41.9518	4
42.9643	126
43.9557	1
44.6122	1
44.9557	6
47.9847	1
48.9168	3
49.7143	1
49.9463	22
50.9439	56
51.9566	24
52.0899	2
52.9593	101
53.9306	3
54.9744	494
55.9785	9
56.9904	110
57.9796	2
58.9691	11
60.9621	3
61.9379	15
62.5979	1
62.9441	55
63.9439	16
64.9583	96
65.2726	1
65.6657	1
65.959	14
66.2689	1
66.7062	2
66.9714	163
67.9843	7
68.2563	1
68.9817	816
69.9918	3
70.9712	31
73.9223	17
74.423	2
74.9256	16
75.0455	5
75.1301	2
75.7366	1
75.9351	17
76.4204	3
76.9472	276
77.1942	4
77.4433	1
77.6522	3
77.9506	77
78.4207	1
78.6466	2
78.9641	274
79.1482	1
79.2215	1
79.3804	2
79.9747	44
80.2128	1
80.5164	2
80.6507	1
80.9806	241
81.3538	4
81.9851	10
82.069	2
82.9894	111
83.9727	4
84.7435	1
84.9716	111
85.9456	7
86.7873	1
86.934	19
87.935	6
88.5037	4
88.7327	2
88.942	36
89.2134	2
89.4043	3
89.723	2
89.9527	11
90.0516	3
90.4402	1
90.9585	550
91.2015	1
91.4006	2
91.9612	52
92.2666	1
92.977	327
93.1586	3
93.3281	3
93.4934	1
93.9695	18
94.3253	1
94.9916	227
95.3457	1
95.5922	1
96.0006	17
96.9891	60
97.1556	1
97.9158	6
98.0146	3
98.969	5
99.9296	2
100.312	1
100.5184	3
100.9574	9
101.0795	2
101.3418	1
101.4628	1
101.716	1
101.9544	28
102.3142	1
102.6488	1
102.9595	123
103.1422	3
103.2766	5
103.4476	1
103.5852	1
103.9765	50
104.2842	3
104.4065	1
104.5679	3
104.6809	2
104.9841	654
105.3719	1
105.9941	61
106.3067	2
106.9993	300
107.232	2
107.4617	1
107.7681	1
107.9781	23
108.1514	1
108.6864	2
109.0034	215
109.9943	13
110.5072	1
111.0224	999
111.2642	5
112.0008	6
112.1087	2
112.2035	1
112.7201	4
112.9582	7
113.1636	4
113.2742	6
113.5861	1
113.7974	4
113.9604	9
114.0724	3
114.2908	2
114.44	3
114.9471	332
115.1286	6
115.3026	3
115.529	1
115.6349	1
115.9536	107
116.1852	4
116.5882	7
116.961	277
117.2315	1
117.439	2
117.9635	64
118.1307	3
118.2845	1
118.5176	4
118.6766	2
118.9726	617
119.4425	2
119.6252	1
119.9635	67
120.2759	1
120.9678	284
121.252	1
121.6318	1
121.9519	27
122.118	2
122.4823	2
122.8079	3
122.9832	69
123.9904	5
124.9535	17
125.2885	2
125.5469	4
125.9173	10
126.1208	1
126.3756	2
126.5216	2
126.6183	2
126.9303	91
127.1449	3
127.4187	5
127.9298	354
128.2128	8
128.3764	2
128.9357	393
129.2801	2
129.4086	1
129.5089	2
129.6098	1
129.948	150
130.204	3
130.3372	4
130.9519	403
131.3667	3
131.687	2
131.959	78
132.1492	2
132.3736	5
132.5258	3
132.6239	4
132.9653	304
133.3158	4
133.4127	3
133.5063	2
133.7931	1
133.9779	32
134.1589	1
134.3858	4
134.5752	2
134.9594	169
135.4717	1
135.7199	2
135.9552	16
136.7108	2
136.9711	39
137.0853	6
137.2586	1
137.3839	3
137.5307	1
137.6859	3
137.977	6
138.5184	1
138.9326	59
139.9465	11
140.0754	8
140.1803	4
140.3125	6
140.4056	5
140.9308	290
141.2718	1
141.5985	2
141.9436	268
142.1851	1
142.4631	1
142.5943	3
142.9522	461
143.286	3
143.5356	2
143.9618	143
144.2482	5
144.5341	4
144.9653	537
145.161	5
145.3345	2
145.4654	2
145.9501	52
146.1505	1
146.4723	4
146.6342	2
146.7286	4
146.9699	166
147.1797	2
147.3687	1
147.9717	27
148.1214	2
148.3807	2
148.5206	2
148.7412	5
148.9928	72
149.6487	2
149.963	12
150.3984	1
150.4938	1
150.5951	1
150.9617	28
151.2836	2
151.4186	5
151.9428	103
152.3138	1
152.4785	5
152.9532	170
153.1774	4
153.2592	2
153.5191	3
153.9645	86
154.6636	1
154.972	251
155.2284	5
155.3969	4
155.64	3
155.9838	174
156.3647	3
156.5432	5
156.9938	453
157.3187	5
157.4948	3
157.9953	104
158.2364	2
158.3404	1
158.4802	1
158.9898	532
159.3033	4
159.5042	2
160.0116	39
160.4236	4
161.0004	88
161.3662	3
161.5017	4
161.6784	1
161.877	5
162.0026	9
162.2923	1
162.5588	8
162.705	2
163.0116	34
163.2323	2
163.3594	3
163.6986	2
164.0054	18
164.207	4
164.3528	2
164.5125	5
164.5984	3
164.9826	249
165.309	3
165.4149	1
165.5515	2
165.7347	5
165.9966	70
166.2519	1
166.4812	3
166.762	6
167.0101	184
167.3923	2
167.4583	1
167.6877	3
168.0142	83
168.3155	2
169.0129	301
169.2552	2
169.4563	2
170.0271	105
170.3482	2
170.5601	2
171.0226	194
171.1979	6
171.462	5
171.556	4
172.0022	58
172.285	2
172.5212	5
172.6627	1
173.0305	135
173.3142	2
173.6047	2
173.781	1
174.0034	12
174.3228	4
175.0452	79
175.4136	3
175.5078	1
175.671	4
176.0021	20
176.3105	5
176.4282	3
176.5667	1
177.0178	35
177.1778	6
177.307	1
177.4516	2
177.6793	4
177.9813	114
178.2968	4
178.4275	1
178.5333	2
178.6231	2
178.9843	167
179.2846	2
179.4703	3
179.6218	2
179.9967	87
180.3113	3
180.4508	1
180.6145	3
180.9943	227
181.2594	5
181.63	2
181.9986	74
182.2813	2
183.0062	230
183.3671	4
183.7374	1
184.0191	61
184.3271	1
184.43	4
185.0078	126
185.3409	2
185.538	2
185.7231	2
186.0119	28
186.2509	2
186.397	1
186.6428	1
187.028	62
187.2456	4
187.3312	2
187.4605	2
187.7853	2
188.0482	9
188.3131	5
188.4364	2
188.6259	4
188.9698	62
189.2206	3
189.4351	5
189.6861	3
189.9789	26
190.149	2
190.2927	4
190.4142	9
190.5971	5
190.9873	80
191.978	78
192.3131	1
192.5591	4
192.6909	4
192.9902	165
193.379	1
193.4952	1
193.6656	4
194.0051	97
194.2594	4
194.4245	2
194.9941	222
195.3494	4
195.4455	2
195.6851	3
196.0107	87
196.3154	3
197.0124	189
197.2806	3
197.4222	3
197.677	2
198.0199	33
198.5459	4
199.009	67
199.2417	3
199.5801	3
200.0598	8
200.3033	3
200.4187	2
200.6834	3
201.035	44
201.3649	2
201.4613	2
201.974	48
202.1839	2
202.5473	4
202.9897	73
203.2431	2
203.5653	4
203.9956	38
204.2907	4
204.4341	3
204.5899	4
204.7279	3
205.0163	115
205.4238	3
206.0042	66
206.1689	3
206.3479	2
206.5521	3
206.7087	4
207.015	161
207.3405	3
207.5108	4
208.0141	66
208.3901	2
208.6089	5
209.0164	139
209.3033	3
209.4546	4
209.6066	4
210.0137	32
210.5258	7
210.6485	3
211.0339	93
211.3409	2
211.4357	2
211.665	6
212.0226	10
212.4942	2
213.0179	35
213.3429	2
213.6413	1
214.0211	14
214.209	4
214.4494	3
214.5772	2
214.9961	46
215.2818	1
215.7418	3
216.0023	25
216.232	1
216.4474	2
216.71	4
217.0226	76
217.3783	3
217.5883	1
218.0317	24
218.3643	2
218.5272	1
218.6723	2
219.0214	81
219.311	3
219.4904	6
219.6315	1
219.7438	3
220.0259	44
220.2814	5
220.3965	2
221.048	100
221.2878	4
221.4619	2
221.7045	4
222.0486	31
222.2392	1
222.3619	3
223.0489	71
223.2725	4
223.4295	1
223.7155	3
224.0531	22
224.217	3
224.3556	2
224.6815	2
224.8346	1
225.0638	49
225.4262	1
225.5765	1
226.02	15
226.6305	3
227.0412	19
227.5468	1
227.8257	4
228.0635	18
228.2779	4
228.6198	17
229.036	33
229.2753	2
229.4961	1
229.7265	1
230.0517	17
230.2753	2
231.0609	70
231.4747	1
231.73	3
232.0553	29
232.3505	3
232.4487	2
232.7542	2
233.0488	57
233.3421	2
233.4547	3
233.8923	2
234.0846	24
234.2715	1
234.4556	2
234.5882	1
234.7208	4
235.0658	63
235.2836	5
235.3785	3
235.6534	1
235.7572	1
236.0659	21
236.3636	3
236.7067	3
237.0657	40
237.3428	4
237.488	2
237.6558	2
237.7824	1
237.9262	9
238.072	9
238.4704	4
238.586	2
238.6789	2
239.0663	25
239.4834	1
239.6059	1
239.8317	3
240.039	7
240.5437	1
241.0305	21
241.4148	2
241.7028	1
242.0376	19
242.369	2
242.5027	3
242.5964	3
243.0333	28
243.2449	1
243.4096	2
243.5895	1
243.8266	2
244.0479	21
244.241	2
244.5499	4
244.6726	3
245.0567	43
245.3223	1
246.0631	22
246.7766	4
247.0754	51
247.3017	1
247.4957	3
247.7331	2
248.0603	23
248.3531	5
248.5436	3
249.067	37
249.4966	2
249.6686	3
249.8192	3
250.0685	19
250.7124	2
250.7843	1
251.0883	25
251.465	2
252.049	17
252.8025	3
253.0694	28
253.5984	1
254.0653	8
255.0694	23
255.4394	4
255.604	2
256.0612	9
256.2916	5
256.4639	1
256.8458	5
257.0929	39
257.2679	3
257.5171	2
258.0708	19
258.2439	5
258.7119	2
258.8303	1
259.0858	33
259.7616	3
260.0775	17
260.2686	2
260.3628	2
260.5901	1
260.7972	3
261.0902	37
261.4949	3
261.7201	2
262.0846	13
262.2198	4
262.4575	2
262.7694	1
263.1014	26
263.3323	2
263.428	2
263.575	2
263.6651	1
263.7885	2
264.1311	10
264.2087	4
264.5922	2
265.0798	21
265.3531	2
266.0566	5
266.194	4
267.0781	8
267.3786	4
267.5542	3
267.7756	2
267.9901	6
268.088	3
268.1984	2
268.3268	3
268.5178	2
268.8025	2
269.108	32
269.4066	2
270.0928	12
270.2262	4
270.8298	3
271.1078	28
271.6873	1
272.1077	6
272.7599	2
273.1173	23
273.6489	1
274.0431	10
274.1528	5
274.2819	3
274.3937	4
275.1136	34
275.4018	2
275.5712	1
276.0809	6
276.274	1
276.6491	3
277.0797	11
277.7773	2
278.1295	5
278.4506	3
278.7161	1
278.8564	4
279.0782	13
279.2192	7
280.0089	5
280.1876	8
280.8975	3
281.111	22
281.305	2
281.4183	1
281.7056	5
282.1256	16
282.3768	3
283.1503	32
283.3361	6
283.7613	3
284.1495	22
284.794	3
285.0829	20
285.1921	10
285.4852	3
286.1556	9
286.4077	2
286.6737	2
286.8993	2
287.1124	18
287.7664	4
287.937	4
288.1794	6
288.7297	1
289.1067	14
289.625	3
290.0925	9
290.4571	2
291.057	6
291.2616	5
291.6722	2
292.085	5
292.9121	2
293.1265	14
294.107	8
294.8237	4
295.0933	21
295.3217	1
295.73	2
295.9599	3
296.1285	9
296.325	3
296.8783	3
297.1626	16
297.716	1
298.1767	7
298.2604	5
299.1325	11
299.251	4
300.071	5
300.2105	2
301.0481	5
301.5517	1
301.6515	1
301.805	2
302.0889	8
302.6338	1
303.132	6
304.0637	2
304.1837	1
304.4601	2
304.5508	1
304.9836	2
305.1624	11
305.3006	2
305.9792	1
306.0804	1
306.1908	1
306.4352	2
307.1398	12
307.417	2
307.6636	3
308.0966	3
308.2573	3
308.8336	2
309.1389	12
309.563	1
310.092	8
310.2283	4
310.6308	1
311.1249	9
311.573	3
311.998	1
312.1693	4
312.4678	1
313.1054	8
314.0712	5
314.8566	3
315.1392	9
316.1507	4
316.318	2
316.7189	1
316.996	3
317.1114	10
317.6237	1
318.1297	6
319.0914	10
319.5093	1
320.0211	4
320.1891	3
320.3425	3
321.1281	5
321.2962	2
322.1458	3
322.2872	2
322.7285	2
323.1264	8
323.3618	1
324.1983	3
324.2866	2
325.0708	7
325.7695	1
326.0645	7
326.1522	3
326.7725	2
326.8651	1
327.1076	7
328.1382	3
328.8037	3
329.2336	7
329.5211	3
329.6894	2
329.9973	1
330.1502	2
330.5879	1
331.1449	6
332.1285	2
332.2651	3
332.7826	1
333.1425	13
333.4472	3
333.5908	2
334.1266	2
334.2169	3
335.183	16
335.2845	5
335.7631	2
335.9564	2
336.1968	7
336.6606	2
336.8527	2
337.1911	14
337.4147	2
337.8268	2
338.0034	1
338.1843	6
338.2887	4
338.7829	2
339.1411	4
339.2673	3
340.5146	2
341.1541	3
341.6927	1
342.0546	1
342.2004	2
343.2175	7
343.5416	2
344.239	2
345.0824	9
345.3167	3
345.9925	3
346.1364	4
346.2852	3
346.6628	2
346.9007	1
347.1471	7
348.1593	10
348.4689	2
349.178	16
349.6366	1
349.9666	4
350.1379	9
350.2636	5
350.6941	1
350.9645	3
351.2054	4
351.6823	2
352.2317	3
352.3932	3
353.0388	4
353.3128	2
354.2754	2
354.3907	1
354.839	1
355.158	6
355.4061	3
355.8348	2
356.1806	1
356.3219	2
357.0241	3
357.2392	6
358.1222	1
358.1989	1
358.9965	3
359.1502	8
359.2822	3
360.2067	8
361.0723	2
361.252	10
361.4409	2
361.7892	2
362.2098	23
362.6943	2
363.1143	6
363.2547	14
363.6572	2
363.8166	3
364.179	3
364.656	3
365.0444	3
365.1779	8
365.8945	2
366.1783	2
367.1726	4
368.1156	1
368.401	1
369.1361	3
369.3329	2
370.2601	3
370.9104	4
371.1593	4
371.276	3
373.2642	6
373.383	3
374.0444	1
374.1998	7
374.3566	2
374.5379	2
374.6483	2
374.8213	1
374.9492	2
375.2227	12
375.3521	4
376.2036	22
377.174	5
377.3484	2
377.9399	3
378.3499	2
378.7839	3
379.2411	5
379.811	1
380.1465	2
380.269	1
380.7896	2
380.9226	2
381.1611	8
381.4763	1
382.2004	3
382.5114	1
383.0991	6
383.3053	1
384.0337	1
384.2132	4
384.7207	1
385.0523	3
385.2994	4
385.4437	3
385.9055	2
386.135	3
386.2272	2
386.3596	2
386.7539	2
386.9701	3
387.22	3
387.5608	2
388.1749	6
388.3058	3
388.7234	1
388.8538	2
389.1207	3
390.0391	3
390.1363	1
390.2842	2
390.9922	3
391.2028	6
391.4465	1
391.8051	2
392.0073	1
392.1983	1
395.0993	3
395.3221	4
396.1608	1
396.7903	3
397.1575	3
397.3768	1
397.8336	1
398.117	2
398.2763	3
398.6747	2
399.0441	3
399.2239	12
399.6456	1
399.8113	2
399.9855	2
400.3148	3
400.4361	2
401.1921	10
401.489	2
402.2613	17
402.8263	1
403.2333	5
403.4753	1
404.0128	2
404.2139	4
404.3986	2
404.6233	3
405.1127	4
405.3444	2
406.017	3
406.1219	3
407.1721	3
407.363	2
407.5603	2
409.0341	2
409.1954	2
409.3511	2
410.2311	3
410.3967	3
411.3163	8
412.6462	2
413.191	13
413.3842	3
414.2399	12
415.2148	14
415.733	2
416.185	3
416.3485	3
416.4797	2
416.6461	2
417.2038	1
417.5945	2
417.818	3
418.0726	3
418.2404	3
418.9266	2
419.1847	1
419.4492	1
419.8145	2
420.0332	2
420.2102	2
421.1572	5
421.4691	1
422.2498	2
423.0151	2
423.151	2
423.358	3
423.5678	3
424.0037	3
424.3473	5
425.1262	1
425.3255	3
425.8959	3
426.2044	3
426.5551	2
427.1299	3
427.2919	7
427.3757	5
428.2738	26
428.8437	3
429.2897	54
429.8406	5
430.0294	3
430.2746	8
431.2575	5
431.4788	3
431.793	1
432.2187	4
432.3645	2
433.2398	3
433.3709	2
434.2561	2
434.6078	3
434.9356	2
435.1111	2
435.2859	1
435.4128	2
436.743	1
437.1004	1
437.257	2
437.5051	3
437.5806	1
437.8111	3
438.1721	6
438.6149	1
439.1557	7
439.3461	2
439.5175	4
439.7755	5
439.9081	2
440.0759	4
440.2142	4
440.3714	9
440.5632	11
440.7424	9
441.0047	6
441.1718	10
441.3496	12
441.5717	5
441.6529	2
441.8405	3
442.0062	4
442.1762	6
442.3151	2
442.4068	1
442.7926	1
443.1136	4
443.2144	3
443.3887	3
444.2838	4
444.7163	2
445.5354	3
445.6927	2
446.2614	3
446.5062	1
446.6741	2
447.1906	2
447.4087	3
447.5632	2
447.7573	1
448.0847	5
448.1687	3
448.9979	2
449.2308	4
449.5011	3
449.6253	2
449.8173	2
449.9732	1
450.0713	1
450.6734	4
450.9988	3
451.0983	3
451.7936	3
452.424	3
453.0268	2
453.2817	6
453.5274	6
453.7279	1
453.9376	2
454.054	2
454.196	3
454.3231	2
454.5391	4
454.7438	3
454.878	2
455.0114	2
455.1647	2
455.3426	3
455.7253	4
456.29	24
456.6925	3
456.8484	4
457.253	118
457.7775	3
458.2457	9
458.3768	8
458.4833	2
458.7477	5
459.2624	5
459.8117	4
460.105	2
460.2708	3
460.6036	2
460.7933	3
461.0853	2
461.2715	3
461.4118	3
461.5415	2
462.3173	9
463.1884	4
463.2885	1
463.8789	4
464.8862	2
465.0583	2
465.2467	3
465.8569	2
466.4495	2
467.2432	5
467.4704	4
467.6602	2
467.7752	2
467.8613	1
468.2974	8
468.7003	2
469.0044	2
469.3572	1
469.8964	1
470.0678	2
470.8921	2
471.1335	3
471.2626	4
472.19	3
473.1669	3
473.2735	1
473.4104	3
473.6208	2
473.9208	2
474.2484	4
474.799	1
474.9458	2
475.2303	7
475.4675	1
475.5903	2
475.8007	4
475.92	3
476.3175	118
476.6388	3
476.8287	2
477.0278	3
477.2735	5
477.39	4
478.0502	2
478.2352	1
479.204	2
481.1645	3
481.3573	3
482.029	1
482.2875	3
483.0737	3
483.1931	2
483.2876	1
484.2771	2
485.1339	2
486.271	4
487.3094	2
487.8049	1
488.3661	13
488.6485	1
488.8144	2
489.3256	17
489.4562	7
490.1198	4
491.1302	3
493.4182	2
494.2826	3
494.5171	1
494.7282	3
495.0023	1
495.2	2
495.4416	1
496.1338	3
496.3704	2
497.1114	3
497.343	5
497.6892	3
498.0381	5
498.3165	8
498.7778	4
498.994	1
499.3302	3
500.3172	2
500.8662	3
502.3655	3
502.9259	1
503.1407	1
503.4114	1
503.5146	5
505.2502	4
506.0269	2
506.2686	2
507.2751	2
508.0591	2
508.51	2
508.7843	2
509.364	4
510.1605	5
510.2993	5
510.4128	7
510.4776	3
510.8878	1
511.5037	2
512.3417	3
513.0824	2
513.4384	4
513.9754	2
514.705	2
516.7775	1
517.7538	1
518.7656	2
518.9059	3
520.4768	1
520.5776	1
520.7307	3
521.0332	2
521.983	2
522.1375	5
522.2101	2
522.4287	3
523.0549	4
523.3815	6
523.8159	3
524.0677	3
524.3597	9
524.5635	4
524.8237	1
525.1404	7
525.3894	13
525.6046	3
526.0256	2
526.2231	6
526.3438	6
526.4827	8
526.5786	3
526.7514	2
526.9525	3
527.119	3
527.3976	1
527.6931	3
527.8963	6
528.1622	1
528.7217	3
528.9721	2
529.085	2
529.1816	3
529.3544	1
529.6698	1
530.0092	3
530.2674	6
530.4896	3
530.86	2
531.059	2
531.2198	3
531.3624	2
531.9656	3
532.2154	3
532.6254	1
533.1129	3
533.3134	4
533.4248	6
534.7084	2
534.8983	3
535.2624	12
535.5439	2
535.6407	3
536.153	2
536.3026	2
536.688	3
537.1637	1
537.3726	4
537.5441	4
537.7445	2
537.8772	5
538.2054	8
538.4052	7
538.5308	8
538.672	8
539.339	30
539.7124	3
540.0187	6
540.3188	8
540.5659	7
540.8263	8
541.0424	2
541.204	6
541.6656	9
541.8979	5
541.9805	3
542.1443	7
542.2891	6
542.3992	9
542.4916	4
542.6088	4
542.8312	5
543.1412	8
543.365	6
543.6876	10
544.0837	8
544.2793	8
544.4494	8
544.6401	9
544.9514	9
545.1498	5
545.3864	4
545.5311	14
545.6935	12
545.856	9
546.024	9
546.1892	12
546.4575	11
546.6553	11
547.0013	16
547.2894	8
547.6298	14
547.9023	10
548.3465	17
548.6184	11
548.7943	18
549.0026	18
549.3514	25
550.4009	271
550.7576	25
551.4003	22
551.8071	12
552.3369	28
552.6003	14
552.808	12
552.9153	6
553.3751	140
553.8397	16
554.1675	10
554.408	11
554.7422	10
554.9799	6
555.2993	10
555.7632	13
556.0354	12
556.3267	13
556.5911	7
557.0967	12
557.5452	8
557.9606	9
558.2088	8
558.457	13
558.7187	8
559.0967	13
559.3407	10
559.7596	13
560.0848	13
560.5947	17
560.9523	11
561.3212	9
561.6478	16
561.9221	18
562.1599	19
562.3531	18
562.576	19
562.8588	26
563.4218	31
563.9564	32
568.3665	999
569.175	404
569.8292	202
570.4191	114
571.3731	65
571.908	39
572.3328	26
572.7012	17
572.9933	17
573.426	16
573.8931	16
574.1966	8
574.6349	12

NAME: 3,4-Dehydroxy-3'-deoxycapsanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(=CC=CC=C(C=CC=C(C=CC(=O)C(C2)(C)C(CC2)(C)C)C)C)C)=CC=C(C=CC(=C1C)C(CC=C1)(C)C)C
INCHI: InChI=1S/C40H54O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-15,17-27H,16,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1
INCHIKEY: InChIKey=ZFQAIKNKCQDPPB-BKGWKKLQSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000018; NIKKAJI J1.998.452D;
Comment: PrecursorMz=550.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1508
2.722	1
11.9592	1
14.9713	1
24.9403	2
25.9554	4
26.9581	59
27.9647	7
28.9675	38
30.9426	1
36.928	5
37.9401	27
38.4995	1
38.9421	131
39.4039	1
39.9604	20
40.703	1
40.9624	335
41.9579	4
42.9628	170
43.9942	1
44.9438	1
45.9598	1
48.9407	2
49.9322	50
50.9415	121
51.0997	2
51.611	1
51.9465	39
52.0668	1
52.955	190
53.9593	11
54.274	1
54.9694	756
55.964	7
56.9873	75
57.9767	1
58.9795	7
59.9429	1
60.9356	6
61.9322	26
62.0815	1
62.9378	86
63.9369	17
64.1491	1
64.9549	152
65.5481	1
65.9577	26
66.9639	197
67.1603	1
67.9613	9
68.6126	1
68.7144	2
68.9738	999
69.2708	1
69.4808	2
69.6556	1
69.9741	10
70.9719	12
72.03	1
73.1154	1
73.2243	2
73.9154	27
74.1237	1
74.9333	30
75.1213	2
75.2169	1
75.4405	3
75.6198	2
75.9445	31
76.1974	1
76.3677	2
76.627	2
76.9416	406
77.178	2
77.2987	1
77.5058	2
77.9477	80
78.1279	3
78.3964	1
78.7226	1
78.9574	302
79.2601	1
79.9621	34
80.2241	1
80.579	1
80.7032	1
80.9725	292
81.2538	1
81.9665	14
82.5777	1
82.9795	79
83.9753	2
84.976	5
85.9234	8
86.9198	10
87.9266	6
88.4806	1
88.6869	1
88.9439	53
89.1098	1
89.4078	3
89.5463	2
89.9636	19
90.0988	4
90.2571	1
90.534	3
90.9569	637
91.2689	1
91.4425	2
91.9616	55
92.2656	1
92.4796	1
92.5808	1
92.9801	339
93.1938	3
93.3391	1
93.459	1
93.9886	15
94.1185	2
94.4533	1
94.9882	201
95.2613	1
95.4852	3
95.8378	1
95.9863	10
96.1039	1
96.9771	36
97.5042	1
97.9243	6
98.9447	5
99.5114	1
99.9712	3
100.6565	1
100.9592	11
101.2392	2
101.3539	2
101.461	1
101.6069	1
101.6841	1
101.9602	43
102.2171	2
102.3385	1
102.5967	3
102.9648	119
103.2358	4
103.446	1
103.6084	2
103.9748	59
104.1286	2
104.6616	2
104.9766	732
105.2579	2
105.3735	1
105.4499	1
105.9879	69
106.1448	2
106.4462	1
106.5848	2
106.7229	3
106.9872	213
107.3235	3
107.5169	4
107.9669	18
108.9891	145
109.2604	1
109.9535	10
110.4118	1
111.0113	867
111.3366	4
111.4948	1
111.9961	11
112.3411	3
112.484	1
112.6204	2
112.7496	6
112.9376	11
113.0902	1
113.2561	2
113.4375	3
113.9133	11
114.1933	4
114.3121	5
114.9458	363
115.1781	4
115.3019	3
115.5001	3
115.9485	150
116.3623	4
116.5043	4
116.6806	5
116.9527	316
117.1479	3
117.3256	2
117.4979	2
117.956	68
118.1472	1
118.2425	1
118.4422	3
118.9649	691
119.3237	3
119.4481	1
119.5986	1
119.9777	51
120.2643	1
120.542	1
120.9627	213
121.2341	3
121.3298	1
121.5382	1
121.6927	1
121.9491	24
122.2008	1
122.3688	1
122.9636	37
123.6985	1
123.9787	4
124.2487	2
124.6075	1
124.7517	2
124.9538	12
125.1638	2
125.2752	3
125.5913	3
125.9246	15
126.0727	2
126.2184	1
126.9253	127
127.2329	5
127.4538	5
127.9278	402
128.2089	5
128.3879	6
128.934	429
129.2815	3
129.942	171
130.2531	2
130.342	1
130.5448	3
130.9469	424
131.1756	2
131.3265	2
131.5148	1
131.9463	66
132.4872	2
132.9609	348
133.1987	5
133.4877	2
133.9626	27
134.1714	3
134.2607	2
134.4868	2
134.5824	3
134.9645	158
135.4418	2
135.9441	13
136.1379	1
136.2805	1
136.9439	12
137.2127	1
137.6806	1
137.8866	7
138.0399	2
138.0969	1
138.4712	1
138.5628	1
138.9224	46
139.2587	2
139.6316	1
139.9576	21
140.0772	11
140.4697	5
140.9312	306
141.3072	4
141.494	3
141.9417	314
142.2082	3
142.4958	4
142.9464	461
143.2567	4
143.4109	3
143.582	2
143.9603	165
144.2024	2
144.3654	3
144.9626	519
145.2735	1
145.4299	3
145.6137	1
145.961	44
146.4187	3
146.6221	1
146.9771	118
147.2255	1
147.3529	1
147.557	1
147.6869	1
147.9642	6
148.2303	2
148.5478	1
148.9816	21
149.4112	1
149.6195	1
149.9643	11
150.4131	2
150.5696	2
150.9409	30
151.2836	3
151.4603	4
151.9416	132
152.2294	5
152.9501	169
153.2588	4
153.3887	1
153.6248	1
153.9745	90
154.1742	3
154.3645	2
154.5027	3
154.9709	286
155.3914	2
155.6411	4
155.9876	198
156.2185	3
156.5017	2
156.9926	413
157.5537	4
157.9953	103
158.2789	2
158.4818	3
158.9957	464
159.3684	4
159.5999	2
160.0126	22
160.3667	1
160.7114	2
161.0152	54
161.4264	2
161.616	1
161.7499	1
161.846	2
161.9932	6
162.3599	1
162.986	18
163.2612	1
163.4105	2
163.582	6
163.6548	2
164.0016	20
164.2409	5
164.4987	4
164.9845	259
165.331	2
165.48	5
165.5814	1
165.9852	100
166.2484	2
166.5574	2
166.9992	201
167.2926	1
168.0073	88
168.3307	3
168.5269	4
169.0187	284
169.2625	4
169.443	2
169.6273	1
170.0188	96
170.3895	1
170.5352	3
171.0246	191
171.3068	2
171.5008	3
171.5928	1
171.6905	2
172.0064	36
172.3662	3
172.4417	1
173.039	182
173.2727	4
173.5134	5
173.7414	2
174.0171	10
174.2598	3
174.4765	2
174.6169	3
175.0384	81
175.2984	3
175.4141	3
175.5515	3
175.6768	4
175.9573	22
176.2022	2
176.3931	1
176.9671	22
177.2364	5
177.5058	3
177.9726	149
178.2751	3
178.3612	1
178.9774	207
179.2514	3
179.3758	4
179.6129	2
179.9943	85
180.206	3
180.317	1
180.987	208
181.3686	5
181.5991	2
182.0007	94
182.3698	4
182.539	2
182.999	202
183.5314	4
184.0159	41
184.2883	2
184.5754	3
185.0142	124
185.4236	1
185.6047	2
185.8083	4
186.0201	26
186.2794	4
186.5054	2
187.026	59
187.245	1
187.3956	1
187.5275	1
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534.3135	51
534.5852	14
534.7746	14
535.3957	167
535.8348	9
536.308	6
536.5871	8
536.8635	5
537.1119	6
537.2424	4
537.4398	9
537.5389	3
537.717	3
538.047	5
538.3683	5
538.8289	6
539.207	6
539.4781	7
539.7734	6
539.997	7
540.0994	3
540.3184	4
540.4756	2
540.7682	7
541.0333	6
541.265	11
541.3627	5
541.4919	5
541.7691	7
542.2244	13
542.5297	9
543.4263	13
543.8809	9
544.7186	18
545.2931	23
545.5134	14
545.9491	20
550.3937	999
550.9285	382
551.6005	190
552.1882	95
552.9945	57
553.4344	39
553.8343	27
554.6995	15
555.0065	18
555.2806	8
555.4966	8
555.7166	9

NAME: Capsanthone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 582.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C)(C)1)C(CC1(C(=O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C)C)C)=O
INCHI: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1
INCHIKEY: InChIKey=RSVFJNWBMXVMGE-LXQXRHSASA-N
COLLISIONENERGY: 3
FORMULA: C40H54O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000019; CAS 28368-01-6; NIKKAJI J900.962K;
Comment: PrecursorMz=582.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 682
0.0595	1
0.4575	1
10.2075	1
13.9826	1
15	3
22.9829	1
25.9931	6
26.9984	36
28.0035	4
29.0016	31
29.989	1
30.9783	3
36.9666	6
37.9774	16
38.9909	100
39.9979	14
41	230
42.0011	7
42.9912	138
44.0064	2
44.9808	6
48.0003	1
48.9836	2
49.9774	35
50.9783	71
51.9863	26
52.994	115
53.9967	4
55.0048	336
56.0182	15
57.0187	83
57.4027	1
57.9939	1
59.0004	15
60.9859	3
61.9808	25
62.2931	1
62.9855	59
63.6081	1
64.0006	16
64.9913	100
65.9947	22
66.9984	138
67.4213	1
67.9845	5
68.9932	290
69.4218	2
70.0145	4
70.9912	32
72.0019	1
72.9636	2
73.9772	18
74.9826	22
75.4123	2
75.977	17
76.9901	308
77.9946	61
78.997	228
79.9879	26
81.004	201
82.0138	13
82.4749	1
83.0171	999
84.0166	12
85.0016	80
85.9757	9
86.975	12
87.9593	4
88.2122	2
88.9957	40
89.3485	4
89.989	17
91.0089	598
92.015	49
93.0153	303
93.5096	2
94.0111	18
95.0209	178
95.4504	3
96.0028	10
97.0305	63
97.4768	1
97.9837	7
99.017	9
99.9974	2
100.9812	9
101.9999	34
103.011	120
103.5276	2
104.0184	53
105.0194	615
106.032	68
107.0297	238
107.5158	1
108.02	29
108.3647	2
109.0352	144
109.981	9
111.0038	35
111.9863	5
112.9942	12
113.2534	3
113.9784	13
114.9994	373
115.9966	128
117.001	303
118.0139	66
119.0043	627
119.5008	3
120.0132	57
121.0022	269
121.4774	2
121.9927	45
122.9901	88
123.4922	1
123.9876	8
125.0006	253
125.9864	22
126.9879	119
127.9806	390
128.9845	426
129.9841	152
130.9834	407
131.9839	76
132.99	286
133.9713	29
134.9855	223
135.9287	14
136.3759	2
136.9741	43
137.8771	8
138.9727	64
139.9838	24
140.9742	319
141.9802	298
142.9888	466
143.994	163
144.9958	556
146.0031	62
146.9997	162
147.9899	24
148.4678	2
149.0031	84
149.5093	1
150.0275	16
151.0177	58
151.9984	159
152.9992	217
154.0024	98
155.0154	297
156.0233	207
157.0262	421
158.0315	113
159.0214	496
160.0328	43
161.0406	102
162.0256	12
163.0558	37
164.0439	29
165.0267	303
166.0371	109
167.0483	225
168.0558	94
169.0678	304
170.0615	115
171.0619	230
172.069	59
173.0634	147
174.0689	24
175.0886	83
176.0403	36
177.0614	50
178.0293	166
179.0368	230
180.0375	101
181.0464	251
182.0499	101
183.0555	264
184.0573	72
185.0477	134
186.0463	33
187.047	71
188.0016	12
189.0411	103
190.03	34
191.0391	123
192.0322	93
193.038	189
194.0473	108
195.0406	232
196.0451	91
197.0501	205
198.0602	38
199.0496	84
200.1018	26
201.065	44
202.0241	73
203.0324	88
204.0275	33
204.3876	6
205.0443	98
206.0404	70
207.0599	163
208.0463	64
209.0667	175
210.0603	51
211.0786	103
212.0746	29
213.0787	62
214.0085	15
215.0624	83
216.048	42
217.0876	101
218.0848	33
219.0825	138
220.0821	46
221.099	131
222.098	46
223.099	93
224.1096	26
225.1037	58
226.0936	25
227.0916	34
228.1116	35
229.0628	61
230.1189	27
231.095	71
232.126	38
233.1313	79
234.094	30
235.1232	84
236.1327	20
237.1119	54
238.1299	14
239.1083	52
240.1255	22
241.1292	36
242.0856	15
243.1131	49
244.0994	25
245.1308	63
245.5625	6
246.1208	26
247.1313	72
248.1221	21
249.1255	57
250.1509	16
251.1473	40
252.1131	20
253.1303	33
254.0828	15
254.652	3
255.1423	36
256.0815	15
257.1402	42
258.1465	25
259.1252	41
260.1089	19
261.1316	42
262.1422	16
263.1376	41
264.1752	10
265.1355	30
266.1101	12
267.1393	29
268.1455	12
269.138	35
270.1417	14
271.1425	32
272.1763	15
273.1263	25
274.0969	12
275.1533	29
276.0973	16
277.1657	22
278.1755	10
279.1607	23
279.7342	2
280.1554	15
280.5938	2
281.1877	20
282.141	20
283.1676	37
284.1774	12
284.498	4
285.1828	30
286.1852	8
287.1304	17
288.1349	9
289.1771	25
290.1884	9
291.1231	17
292.1835	8
293.143	15
294.1369	6
295.1732	21
295.5394	3
296.1535	8
297.1747	21
297.658	2
298.1602	6
299.1521	19
300.0928	6
301.1929	15
301.583	3
302.1418	6
302.4805	2
303.1268	10
303.5015	2
304.237	5
305.1974	15
306.0956	4
307.1721	13
307.5769	1
308.1926	6
309.1523	11
310.1826	10
311.1318	11
311.6604	1
312.2642	4
313.1339	9
313.5908	1
314.1807	8
315.1322	10
316.1919	6
317.2189	11
318.099	5
319.1671	11
320.2386	4
321.1443	8
321.5204	2
322.1582	7
323.1174	9
324.1035	5
325.2058	8
326.1907	5
326.6675	1
327.2103	9
328.1328	3
329.2029	5
330.2152	2
331.1963	5
332.187	3
333.1794	14
333.6788	1
334.2426	4
335.2136	10
335.6855	1
336.1858	7
337.2538	12
337.7934	2
338.2185	3
339.2038	6
340.1783	2
341.2125	12
341.6017	2
342.3191	4
343.2108	5
344.1687	3
345.3371	6
346.2245	4
346.5497	1
347.2111	7
348.1931	12
349.2256	15
350.2063	9
351.2029	7
352.2232	7
353.1887	8
353.618	1
354.0741	2
354.634	1
355.2255	8
356.3456	4
356.8081	1
357.2613	4
357.554	2
358.218	3
359.2757	11
360.2878	4
361.2986	9
362.1876	7
363.2553	15
364.2462	3
365.2466	4
366.1702	2
366.6186	1
367.2244	6
368.0018	1
368.3511	3
369.168	3
370.1518	2
370.9075	1
371.3436	2
372.7734	2
373.2773	6
373.6852	2
374.2916	5
374.6539	1
375.2572	15
376.2448	11
377.2318	6
377.5954	1
378.2566	12
379.2312	12
380.2154	1
380.5618	1
381.2926	6
382.2612	3
382.6235	1
383.2883	4
384.2872	2
385.2499	5
385.6407	2
386.3042	1
386.6241	1
387.2876	4
388.2539	4
388.6795	1
389.2833	8
390.2025	4
390.7228	2
391.2968	3
391.598	1
391.9592	2
392.2194	1
393.0569	2
393.4023	2
393.8645	1
394.1973	1
395.229	5
396.152	2
396.4944	1
397.2613	5
398.2035	2
398.7417	1
399.3178	10
400.2207	4
401.3589	6
402.2747	6
403.2979	5
404.3465	2
405.2989	4
405.7711	1
406.4014	3
407.4283	2
408.0855	2
409.317	2
409.5897	1
409.987	2
410.4095	1
411.2468	8
412.0809	3
412.4357	1
413.3015	10
414.3283	10
415.188	5
416.2638	6
416.6299	2
417.3256	7
417.6223	2
418.3844	2
418.8957	1
419.3612	2
420.3207	2
420.8558	1
421.252	1
421.9402	1
422.3316	2
422.649	1
423.1478	2
423.912	1
424.3493	2
424.9004	1
425.276	1
425.5836	1
426.2667	3
427.319	10
428.2673	30
429.2252	50
430.2952	8
431.1585	4
431.8214	2
432.5207	3
433.4916	2
433.9479	1
434.2447	1
434.8036	2
435.2615	2
435.8931	1
436.3463	2
436.689	1
437.0664	2
437.4707	2
437.714	1
438.3173	5
438.5352	3
438.9412	2
439.355	7
439.6789	3
440.1954	3
440.5145	1
441.2807	8
442.205	8
442.4862	2
443.3426	4
444.2181	7
444.7364	2
444.964	1
445.3133	2
445.5471	1
446.1778	1
447.0882	2
447.692	2
447.9023	1
448.3086	3
448.601	2
448.7828	1
449.7504	3
450.4682	3
450.9078	2
451.7237	5
452.3388	2
452.6931	2
453.0869	3
455.1208	28
456.2266	14
457.3039	84
458.2832	5
459.443	7
460.1962	7
460.6985	4
461.4043	4
462.039	4
462.6865	3
463.3687	4
464.1536	3
464.6668	3
465.3586	4
466.12	4
466.6397	4
467.766	6
468.379	4
469.15	5
470.4077	8
470.7395	7
471.2973	7
472.2644	14
472.7859	6
474.1167	5
474.7916	4
475.3685	12
476.1905	6
477.3809	2
477.6433	1
477.9421	1
478.3864	1
479.3319	4
479.6355	2
480.3312	3
481.0871	3
481.3923	2
482.3143	4
483.336	9
484.2154	2
485.3654	3
485.7086	2
486.2038	2
487.21	3
488.1844	4
489.2373	6
490.3125	113
491.0098	4
491.5411	3
491.9838	1
492.493	2
493.2062	1
493.6712	1
493.9258	1
494.269	1
494.8716	1
495.3192	1
496.2224	3
497.3344	5
498.3311	26
499.38	1
499.9037	1
500.4115	2
501.2786	2
502.3056	11
503.331	16
503.7267	2
504.2964	1
505.2824	2
505.9392	1
507.3797	2
507.6772	1
508.2756	2
509.3062	3
509.8334	1
510.2767	2
511.3423	2
512.3445	2
512.8116	1
513.5971	1
513.9645	2
514.2321	2
514.8175	1
516.0004	1
516.3748	1
517.0982	1
517.4536	1
518.2292	1
519.1454	1
519.4187	2
520.3934	1
520.8168	1
521.2892	1
522.3415	2
523.3922	2
524.402	4
524.6927	1
525.467	3
526.3062	6
527.2039	1
527.46	1
528.7276	1
528.9868	1
529.5985	1
529.9463	1
530.6813	2
531.5255	1
533.4369	1
534.4978	2
535.1841	1
536.0711	2
536.4285	2
536.7985	1
537.4421	4
538.236	4
538.6488	4
539.4238	12
540.3142	4
541.2	3
541.8374	2
542.6616	2
543.0602	1
543.5221	3
544.1201	3
544.8684	2
545.1864	3
545.6594	2
546.4837	4
547.21	5
547.8444	3
549.3889	70
550.5804	4
551.4461	5
551.769	3
552.4226	11
553.5052	22
554.6638	14
557.138	15
559.209	19
564.4393	885
565.4934	49
566.4607	37
567.4532	291
568.4728	14
569.897	13
570.9783	14
572.5908	18
582.3096	999
584.3538	201
585.3987	89
586.8043	33
588.4376	15
589.3246	8
590.4252	8
590.8585	5
591.5463	4
592.1362	4

NAME: Capsanthone-3,6-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 598.4
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C)(C)1)C(CC1(C(=O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)C)C)=O
INCHI: InChI=1S/C40H54O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,34,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,38-,39+,40+/m0/s1
INCHIKEY: InChIKey=JVHYYZMBYJJGJM-ZMDGZUOKSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000020; NIKKAJI J1.581.157I;
Comment: PrecursorMz=598.4, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 736
0.1358	1
15.0232	4
19.862	3
22.9814	2
26.0001	2
27.0196	25
28.0326	4
29.0301	23
30.9995	2
36.9938	2
38.0181	8
38.5017	1
39.0217	74
39.4975	1
40.0187	11
41.0401	198
42.031	13
43.0196	735
44.0066	3
45.0435	6
49.0499	1
50.0054	20
51.0286	49
52.0354	16
53.0375	85
54.0415	6
55.051	339
55.7265	1
56.0598	21
57.0629	41
58.0285	8
59.0572	13
60.048	1
61.0261	3
62.0143	11
63.0331	30
63.994	8
64.5872	1
65.044	70
66.0455	16
66.4319	1
67.0612	100
68.0594	11
69.0487	336
70.0441	28
71.0521	61
71.9982	1
73.0544	6
73.6473	1
74.0044	6
75.025	11
75.1965	5
75.5489	1
76.0268	8
77.0474	198
78.0465	42
79.0578	201
79.6462	1
80.0497	45
80.4325	1
81.063	195
82.0435	34
83.0759	999
84.0699	16
84.4544	1
85.0479	33
86.0257	6
87.0504	24
88.009	3
88.6161	1
89.0362	25
89.4012	1
90.0307	18
90.5295	4
91.0629	398
92.0745	56
93.0817	257
94.0721	24
95.0741	242
96.0818	31
96.5487	1
97.0848	118
98.0445	15
98.5327	1
99.0517	11
99.4566	1
100.1136	1
101.0931	9
102.0691	26
103.0649	78
103.5831	1
104.078	41
105.0889	501
106.0877	55
107.0939	203
108.0818	54
109.101	177
110.0825	16
110.5414	1
111.0811	138
111.4478	2
112.0673	4
113.1103	64
113.4938	4
114.0914	17
115.0597	223
116.0751	88
117.0721	222
117.5605	3
118.0863	44
119.0935	448
120.0808	60
121.0838	244
122.0653	78
123.0856	169
124.09	20
124.5072	2
125.0959	490
126.0656	22
127.0582	102
128.0681	280
129.0749	352
130.0758	114
131.0766	316
132.0887	107
133.089	270
134.108	38
135.0816	232
136.0855	64
137.0847	74
138.0487	28
139.0826	167
140.0868	20
141.0643	203
142.0737	222
143.0856	390
144.078	160
145.0906	513
146.0925	68
147.0895	172
148.0815	33
148.3833	4
149.0938	90
149.4389	6
150.0997	18
151.0754	58
152.0773	97
152.5644	9
153.1024	235
154.0883	80
155.1019	287
156.1209	160
157.1185	402
158.1199	107
159.1178	431
160.1165	205
161.1221	143
162.1359	25
162.5345	3
163.1402	68
164.1438	16
165.1077	227
166.1219	90
167.1233	182
168.1241	70
169.1407	243
170.1521	113
170.5761	4
171.1552	226
172.1289	71
173.147	138
173.6473	5
174.1387	23
175.1508	73
176.153	25
177.1423	38
178.1157	118
179.1231	217
180.1175	76
181.1398	305
182.1325	97
183.135	213
183.6615	3
184.1366	56
184.5724	1
185.1496	166
186.1388	40
187.1439	78
188.1237	23
188.4966	3
189.1163	85
190.1339	36
191.1125	96
192.1131	76
192.6151	4
193.1279	140
194.1236	80
195.1335	244
196.1303	59
197.146	215
198.1424	64
198.5282	5
199.1439	102
200.1368	29
201.1333	63
202.1135	60
203.1156	82
204.0845	23
204.4962	3
205.1185	78
206.1115	49
206.5405	4
207.1358	141
208.1483	109
208.5546	5
209.1413	180
210.1471	48
211.1642	124
212.1648	25
212.5211	3
213.1536	81
214.166	19
215.1542	73
216.1228	28
217.1645	52
218.1386	33
219.1673	175
220.1717	38
221.1952	318
222.1804	54
223.1923	114
224.1939	37
225.1928	80
226.1626	28
227.1763	41
227.6748	3
228.1967	30
229.1957	60
229.6837	2
230.2185	23
231.1841	54
231.6663	2
232.2139	47
233.1986	133
234.2376	60
234.6198	6
235.1931	82
236.1925	22
236.7274	10
237.2016	70
238.194	24
239.2086	55
239.6397	5
240.1971	23
240.6829	5
241.2015	37
241.6096	6
242.1969	19
243.1802	43
244.1779	19
245.1807	68
246.215	119
247.2216	121
248.2239	29
249.2047	66
250.1452	17
251.2063	52
252.2381	16
253.1998	29
254.2151	16
255.2041	24
256.1512	11
257.2207	28
257.6875	3
258.2154	40
259.2118	52
260.1879	15
261.227	66
262.2383	18
262.7134	5
263.2294	51
264.2397	13
265.2346	30
266.2455	14
267.2097	15
268.1615	16
268.7176	2
269.2408	21
270.2325	17
270.7308	12
271.2386	83
271.7638	2
272.2592	26
272.6697	4
273.236	50
274.2383	28
274.6395	2
275.2471	44
276.2121	20
277.2541	47
277.787	6
278.2791	8
278.6062	3
279.2714	16
280.2325	11
281.271	23
282.2703	9
282.6953	4
283.2542	20
284.3045	19
285.2826	72
286.2752	254
287.2695	82
287.8133	1
288.2626	7
289.2606	33
290.2258	17
291.2369	38
292.212	90
293.3073	17
293.8136	2
294.2818	12
295.3019	19
295.6362	1
296.3302	8
297.2845	37
297.5969	3
298.2849	80
299.2807	127
300.2878	30
301.3189	20
302.2333	11
303.219	13
303.7277	1
304.2475	10
304.7975	1
305.2273	18
306.1852	6
306.4508	3
306.7765	1
307.2682	15
308.361	6
309.2214	23
310.2513	25
311.2736	65
311.7578	3
312.2849	42
313.2538	26
313.857	2
314.2893	3
315.2491	14
316.2613	9
316.5734	1
317.2594	11
318.2641	10
319.3324	9
320.2583	6
321.1827	11
322.2199	11
323.2843	20
323.627	2
324.2997	20
325.301	32
326.2613	6
327.2614	5
328.1363	4
329.2209	5
329.9166	1
330.3105	4
330.6187	1
331.2717	8
332.241	8
332.7813	1
333.2565	6
334.3183	6
335.2436	14
336.2549	5
336.8831	2
337.3316	14
338.2993	6
339.3202	5
340.4223	3
340.6319	1
341.3292	1
341.9535	3
342.338	4
343.304	11
343.8092	1
344.3766	3
344.793	2
345.273	13
345.8579	1
346.3396	6
347.3094	12
348.2238	5
349.3641	15
350.3392	10
350.6669	1
351.3287	57
352.3168	26
353.2844	16
354.553	2
354.8045	1
355.4095	4
356.1721	4
357.3282	4
358.4208	1
358.7028	2
359.2746	12
359.7621	1
360.3787	7
361.263	16
361.7889	1
362.3085	6
363.3015	28
364.3456	49
365.374	65
366.3266	10
367.0164	2
367.3813	4
368.3916	1
369.343	2
370.3185	3
371.2415	3
372.2762	4
372.6653	3
373.2999	5
374.3987	9
375.3207	11
375.7354	2
376.3193	13
377.3213	50
378.3824	96
379.3575	32
379.9129	1
380.4963	2
380.8184	2
381.15	1
381.4146	1
382.2086	2
382.6424	1
383.1734	2
384.1558	2
384.4492	1
384.9405	1
385.4414	4
385.837	1
386.3906	5
387.3176	11
388.4106	7
389.3553	23
390.3338	37
391.3777	45
391.7944	2
392.3037	13
393.3591	4
393.902	1
394.2789	1
395.2083	4
396.3903	1
397.2881	5
398.4991	1
399.0791	3
399.477	2
400.4135	4
400.7187	1
401.3308	9
402.3986	4
403.345	10
403.8949	1
404.3506	2
404.9022	2
405.3627	4
406.2695	4
406.906	3
407.2738	2
407.5042	1
408.0959	4
408.8078	1
409.4861	3
411.4333	5
412.4814	9
413.4108	8
414.246	5
414.5398	3
415.3687	23
416.4182	10
416.8559	1
417.455	37
418.4135	17
419.4154	12
420.2879	1
421.0134	2
421.6335	4
422.1338	1
423.3231	4
423.8938	1
424.5141	1
425.3119	4
426.3177	4
427.3539	9
428.3951	9
429.3899	37
430.4159	107
431.3954	28
432.2008	2
432.5172	4
432.8528	2
433.3563	4
434.3521	4
435.0682	1
435.503	2
436.3647	4
437.308	3
438.2594	2
438.8127	2
439.3772	7
440.3848	24
441.3557	8
442.4882	7
443.3712	29
444.3647	37
445.3424	176
446.3857	9
446.8546	1
447.3923	4
447.6372	1
447.8997	1
448.463	4
449.2826	4
449.6539	1
450.4607	3
450.8017	1
451.4309	4
452.4267	27
453.4243	13
453.9735	1
454.3531	4
454.6765	1
455.41	16
456.4095	9
456.8563	1
457.4073	18
458.3541	4
459.3233	6
460.2686	3
461.2443	6
462.3981	2
463.3981	7
463.5808	3
464.31	1
464.7091	1
465.326	6
466.2686	4
466.6398	3
467.1696	1
467.7521	2
468.4036	1
468.6997	1
469.0198	1
469.6569	4
470.4013	5
470.8079	4
471.4147	15
472.4057	50
473.4161	98
474.4954	8
475.2	6
475.5827	7
477.0851	4
478.3376	11
478.8391	2
479.4462	9
480.6445	2
480.9586	1
481.3383	7
482.3141	2
482.6057	1
483.2819	4
483.8701	1
484.5111	4
485.4887	5
486.4568	13
486.7934	4
487.4201	8
487.8033	2
488.4316	2
488.7186	2
489.4432	5
490.4164	11
491.4458	22
491.8755	1
492.4592	35
493.0573	4
493.5909	4
494.137	1
494.627	1
495.527	6
495.9915	3
496.5168	4
497.5082	9
498.4757	18
499.432	11
500.5406	8
500.9026	4
501.5451	3
502.452	9
503.3749	15
504.4517	54
505.4821	17
506.4566	63
506.9903	2
507.508	3
507.758	4
508.1459	3
509.2744	1
509.7489	1
510.3965	3
510.6322	2
511.3905	4
512.0558	4
512.4952	6
512.9024	1
513.4427	12
514.4626	50
515.5114	13
515.9267	1
516.6371	4
517.5112	16
518.4784	120
519.0125	4
519.513	18
519.9669	2
520.7165	1
521.3885	3
522.5359	5
523.0512	1
523.7122	2
524.5027	10
525.359	7
525.6391	3
526.1625	4
526.6555	6
527.4319	6
528.1186	3
528.5701	3
529.4698	5
529.782	2
530.3183	4
530.8787	1
531.4086	1
531.7513	1
532.238	4
532.7312	1
533.4022	1
534.1276	1
534.9875	2
535.697	3
536.2512	1
536.7509	1
537.0071	1
537.4172	3
538.3911	2
539.5251	7
540.4671	27
541.4507	26
541.8561	5
542.4537	10
543.4294	4
543.8508	1
544.4789	8
544.7578	2
545.2802	1
545.8954	2
546.3698	1
547.2095	4
547.6022	4
547.9259	1
549.1888	3
549.8171	2
550.282	1
551.2357	7
551.614	2
552.2536	6
552.5341	1
553.2924	8
554.5108	28
555.5032	192
556.4829	20
557.3904	4
557.9132	4
558.4424	3
558.8047	1
559.2522	1
559.6499	1
560.1887	1
560.912	3
561.2745	4
561.6177	1
562.4645	8
562.8527	5
563.4445	3
564.1503	6
564.7823	4
565.4036	11
565.6838	4
566.515	6
566.7552	4
567.3797	4
567.7881	1
568.5104	11
568.7122	5
569.5226	17
570.4932	24
570.9368	5
571.6224	4
572.9103	5
573.4149	5
573.8121	4
574.4625	6
574.9143	8
575.7426	13
576.51	8
577.6556	11
579.2419	15
580.5062	217
581.5607	54
582.5607	44
583.5255	357
584.6747	19
598.5135	999
600.4069	333
601.1437	155
602.2283	78
603.0181	34
603.9249	18

NAME: Capsorubin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=C(C=CC=C(C=CC(=O)C(C(C)(C)2)(C)CC(C2)O)C)C)C=CC=C(C=CC=C(C=CC(=O)C(C(C)(C)1)(C)CC(C1)O)C)C
INCHI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34?,39-,40-/m0/s1
INCHIKEY: InChIKey=GVOIABOMXKDDGU-PATXDJBBSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000021; CAS 470-38-2; KEGG C08585; LIPIDBANK VCA0046; NIKKAJI J5.936F; PUBCHEM 10778;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 712
14.0293	1
15.0413	4
26.0488	2
27.047	28
28.0524	3
29.0519	23
31.0411	4
37.0291	3
38.0417	6
39.0474	39
39.6049	1
40.0585	5
41.0523	99
42.0416	3
43.0329	125
44.0271	2
45.024	3
49.0041	1
50.0285	7
51.0359	17
52.0316	8
53.027	39
54.0601	3
55.0355	117
56.0327	3
57.046	38
57.5272	1
59.0217	6
61.0149	1
62.0348	5
63.0188	12
63.7012	1
63.9969	3
64.2305	1
65.0242	25
66.0206	5
67.026	59
67.6372	1
68.0062	4
69.0117	130
70.0376	3
70.438	1
71.0134	66
72.939	1
74.0168	5
75.0074	6
75.5945	1
76.0234	4
77.0218	97
78.022	19
79.0226	90
80.0275	12
81.0341	78
82.0144	7
83.0414	780
84.0339	7
85.0532	137
85.5223	1
86.0148	2
87.0045	5
87.9062	2
89.0291	8
89.5328	1
90.0711	5
91.0408	186
92.0319	23
92.632	1
93.0458	104
93.5297	1
94.0237	8
95.0379	88
96.0163	8
97.0326	40
98.0469	2
99.0192	33
99.4479	1
100.0433	1
101.0278	3
101.6529	1
102.063	13
103.0599	39
103.6553	1
104.0377	21
105.0538	205
106.0633	15
106.4881	1
107.0635	88
108.0119	16
109.0739	999
110.0547	11
110.5182	1
111.0442	26
111.5834	1
111.9422	3
112.1089	1
113.0155	9
113.6117	1
114.0993	5
114.3063	3
115.0486	121
116.042	40
117.0398	122
118.0405	23
119.0428	206
119.5488	1
120.0394	17
121.026	124
122.0255	13
123.0336	34
123.9525	4
125.0397	210
126.0131	6
127.0514	153
128.0201	142
129.0321	159
130.0338	70
130.5112	2
131.0354	151
132.0193	34
133.0437	92
134.0125	10
135.0088	67
135.9565	6
137.0282	21
138.0451	3
139.0088	22
140.025	9
141.035	112
142.0402	105
143.0348	186
144.0421	66
145.0432	272
146.0187	30
147.0351	87
148.0303	10
149.0518	26
150.0238	6
151.0398	34
152.0538	46
153.048	74
154.0624	43
155.0614	106
156.0777	70
157.0711	170
158.0534	50
159.0604	449
160.0459	18
161.0817	51
162.1274	5
163.0779	13
164.0682	8
165.097	125
166.1024	42
167.1012	79
168.1023	33
169.0981	100
170.1158	35
171.1088	74
172.0898	30
173.1062	68
174.1067	7
174.4661	1
175.1352	14
176.0994	15
176.5818	1
177.0885	15
178.101	54
179.0945	88
180.1069	33
181.1002	81
181.5721	3
182.1064	42
183.101	82
184.0949	28
184.6011	2
185.0954	77
186.1194	15
187.1152	27
188.1161	7
189.11	32
190.1153	12
190.5258	3
191.0906	42
192.0909	30
193.0858	70
194.0812	39
195.0787	115
196.0997	34
197.0908	99
198.0946	24
199.0913	41
200.1193	7
201.0788	15
202.1017	21
202.4736	4
203.0914	31
204.1001	13
205.1186	37
206.0714	26
207.0862	53
208.097	28
209.0898	104
210.1032	21
211.0862	53
212.1067	9
212.448	3
213.0891	26
214.0704	5
215.0955	28
216.0932	12
217.1363	30
218.1165	13
219.1078	39
220.1214	19
221.1277	135
222.1406	23
223.1198	54
224.1476	13
225.1199	34
226.119	13
227.1606	17
228.159	9
228.5526	2
229.119	28
230.0949	12
231.1631	26
232.1258	13
233.1316	27
234.1897	15
235.1485	45
236.1669	22
237.1359	48
238.1598	10
239.1513	22
240.1151	7
240.5566	1
241.1698	12
242.164	9
243.1742	23
244.1629	9
245.1379	19
246.1976	10
247.1374	23
248.1775	10
249.1805	34
250.1666	8
251.1593	19
252.1304	9
253.1818	8
254.141	3
255.1743	10
256.1498	6
256.4667	3
257.1681	13
258.1772	10
259.177	21
260.2401	11
260.5788	2
261.1858	21
262.1617	9
263.1755	24
264.2321	8
265.1947	13
265.7743	2
266.255	5
267.1617	7
268.0796	2
269.1692	14
270.1096	7
271.2077	16
272.1613	6
273.1782	43
274.1544	6
275.2049	24
276.1454	7
277.2265	10
278.1919	3
279.1464	4
280.3138	4
281.2263	9
282.161	4
282.5773	1
283.2332	8
284.2395	4
284.6733	1
285.1876	12
285.6989	1
286.2117	8
286.6363	1
287.2172	18
288.1897	6
288.5103	3
289.2383	14
290.2271	5
291.1498	8
292.1581	4
293.1176	10
293.9918	6
294.2729	3
294.5934	1
295.2314	6
295.631	1
296.2628	3
297.1776	8
297.6627	1
298.2364	6
299.2148	17
300.2282	7
301.1991	18
302.232	8
303.1718	13
303.6306	3
304.1671	2
305.2086	5
305.6787	1
306.2519	4
307.2209	4
308.0208	2
308.3217	1
308.6845	1
309.1122	4
309.4339	1
309.9663	2
310.5114	1
311.2119	9
312.1298	5
313.1984	8
313.6662	1
314.2022	4
315.2428	10
316.2598	2
317.2262	10
318.2626	3
319.1865	5
320.3107	3
321.27	6
322.0816	3
322.3247	1
322.5217	1
323.2303	5
324.2552	3
325.1469	6
326.1516	5
327.1755	5
327.7098	1
328.2219	3
329.2828	3
329.8905	1
330.2628	3
331.2112	6
332.287	2
333.3488	6
333.7181	1
334.4171	1
334.8549	1
335.2849	3
335.9968	1
336.4141	3
336.8155	1
337.3954	2
338.2524	2
339.35	3
340.0882	1
340.9363	3
341.3008	4
341.5665	1
342.426	1
343.2824	5
344.1612	2
344.4064	1
345.2233	5
346.2314	3
347.3177	8
348.3183	3
349.2568	3
350.1476	1
351.2793	10
352.306	3
353.2435	21
353.733	2
354.2832	3
354.4937	1
355.2881	3
356.1128	2
357.3045	3
358.021	2
358.2971	2
359.2818	6
360.2842	3
361.2277	5
362.4539	2
363.2508	4
364.2618	6
365.2889	10
366.1304	3
366.4144	2
367.2982	3
367.9604	1
368.3785	1
369.2068	2
370.0687	1
370.6497	1
371.2116	2
372.0019	2
372.4011	3
373.3145	5
374.2855	3
375.2023	5
375.5537	1
376.3029	2
377.2104	7
377.6993	1
378.3114	8
379.2591	15
380.2692	4
381.1473	3
381.6375	1
382.5779	1
383.2933	1
384.2196	1
385.0693	1
385.4622	1
386.4079	1
387.277	3
388.3588	1
388.7663	1
389.2697	5
390.219	6
391.3044	14
392.3147	14
393.1861	5
394.0959	1
395.2954	1
396.375	1
397.2932	3
398.0643	1
398.5155	1
398.8851	1
399.4771	2
400.186	3
400.4693	1
400.8182	1
401.127	1
401.6248	1
402.0714	1
403.3008	3
404.1221	2
405.1708	1
405.8946	1
406.399	3
409.3799	2
410.2289	1
411.2672	2
411.5316	1
412.4386	1
413.3451	3
413.8346	1
414.1066	1
415.3306	5
416.1579	1
416.8364	1
417.2557	7
417.5886	3
418.3681	6
419.3013	15
420.2378	3
420.7037	1
421.1424	1
421.5763	1
422.1287	1
422.4906	1
423.0831	1
423.5988	1
424.2778	1
424.6046	1
425.4038	2
426.0318	1
426.3858	2
427.3503	7
427.8373	1
428.177	3
428.4333	2
429.3243	11
430.2984	12
431.2492	6
432.3106	8
433.2344	3
434.376	3
435.1623	1
435.4377	1
436.1199	1
436.9192	1
437.3436	1
438.1573	2
438.529	1
439.0175	1
439.4357	1
440.2928	1
441.1628	1
441.5506	2
442.3694	2
443.4464	6
444.299	27
445.2848	110
446.1776	13
447.0674	15
447.9925	2
448.6498	1
448.9305	1
450.2149	1
450.7794	1
452.0881	1
452.3399	1
452.7281	1
453.2093	1
453.6489	1
454.1429	1
454.9242	3
455.3815	3
456.2816	2
456.6233	1
457.2331	4
457.6503	1
458.3612	3
459.3257	7
460.3449	3
460.7462	1
461.2309	1
461.6033	1
462.0031	1
462.4365	3
463	1
463.5266	1
464.0548	1
464.5911	1
465.4019	1
465.7424	1
466.209	1
466.8182	2
467.4098	1
467.6566	1
468.2835	2
469.2648	2
469.9014	1
470.2991	2
471.3463	6
472.3968	23
473.2822	211
474.1564	6
474.7836	3
475.4317	3
476.1039	2
476.5098	2
476.9318	3
477.3185	1
477.7485	1
478.0036	1
478.4561	1
479.1959	2
479.7142	1
480.1636	2
480.5215	1
481.1891	2
481.4572	1
482.2404	1
482.5422	1
482.9788	1
483.759	1
483.9949	1
484.4428	3
485.2584	3
486.1495	8
486.4288	3
486.9057	2
487.32	2
487.6684	1
488.3718	16
488.9852	1
489.4943	1
490.5479	3
490.8113	1
491.1084	1
491.3863	1
492.199	2
492.6649	2
493.3556	3
494.2227	4
494.7021	1
495.3756	2
495.8359	1
496.3218	1
496.9809	3
497.5359	1
498.179	1
498.6859	1
499.3146	2
499.682	1
500.4327	2
501.323	1
501.8861	1
502.4846	3
502.7204	1
503.5066	1
504.6539	1
505.5991	1
505.8831	1
506.5571	1
507.4125	5
508.3691	39
509.3578	1
510.1492	1
510.5955	1
511.3355	2
512.3084	3
512.5573	1
513.4162	5
513.7245	3
514.3667	28
515.3286	16
515.8279	1
516.6501	1
516.9232	1
517.2829	1
518.1871	1
519.2985	3
520.2719	14
521.3585	5
522.3797	1
522.936	1
524.4911	1
525.1197	1
525.7418	2
526.319	5
527.3261	1
528.3813	6
529.2778	2
529.5953	1
529.9466	1
530.5048	1
530.9234	1
531.9836	1
532.574	1
533.5428	1
533.9808	1
534.799	1
535.6397	1
535.951	1
536.4612	1
537.5314	1
538.483	1
538.7798	1
539.3752	3
539.7555	1
540.2819	3
541.0009	2
541.3154	3
541.675	1
542.2303	6
542.5369	3
543.3201	5
544.2142	5
544.8434	1
545.118	1
546.1406	1
547.6609	1
549.1525	1
549.5475	1
550.8995	1
551.3989	1
552.0526	1
552.5472	2
553.5477	2
554.1146	2
554.8792	2
555.3818	3
555.7208	1
556.2524	4
556.5624	1
557.4235	15
558.3214	1
558.6508	2
559.2902	2
559.9296	2
560.4709	1
560.8116	1
561.4559	1
561.9025	1
562.9357	2
563.4644	1
564.2148	1
564.7515	2
565.2979	2
565.9609	3
567.4114	12
568.5522	1
569.162	3
569.6241	1
570.3013	5
571.3492	25
574.5335	18
576.4308	22
578.6349	15
582.4031	369
583.3441	21
584.2514	21
585.3932	34
586.5013	7
590.0184	14
600.3325	999
602.39	184
603.3636	84
604.6451	43

NAME: alpha-Carotene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 536.44
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)C(C)=CCC1)C)C
INCHI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
INCHIKEY: InChIKey=ANVAOWXLWRTKGA-JLTXGRSLNA-N
COLLISIONENERGY: 3
FORMULA: C40H56
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000022; CAS 7488-99-5; CHEBI 28425; KEGG C05433; LIPIDBANK VCA0009; NIKKAJI J5.728B; PUBCHEM 7797;
Comment: PrecursorMz=536.44, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 725
8.1505	3
11.5499	1
12.9915	1
15.0176	2
22.9901	4
25.0076	1
26.0134	5
27.0246	32
28.0317	4
29.0353	36
29.3932	1
30.0198	1
36.3425	1
37.0126	4
38.0071	12
38.2084	1
38.4404	1
39.0212	90
40.0314	15
41.0388	214
42.0095	3
42.7376	1
43.0519	89
44.0305	1
45.0274	1
48.0016	1
48.9666	2
50.0125	30
50.5553	1
51.0229	66
51.6118	1
52.0401	27
53.0429	114
54.0756	4
55.0565	359
56.0558	11
56.4125	1
57.0746	31
59.0719	1
61.0324	3
61.3876	1
62.0335	13
62.6105	2
63.04	63
64.047	13
65.0428	102
66.0542	19
66.4177	1
67.0553	161
68.0694	7
68.4925	2
69.0754	386
69.6976	1
70.0826	4
70.5659	1
71.1015	4
73.0281	2
74.005	9
75.0684	24
76.0319	16
76.3164	1
77.0433	339
77.5166	4
78.043	68
78.4173	3
79.0566	311
79.7561	3
80.0596	41
81.0752	443
82.0429	6
82.5647	2
83.0811	54
83.7409	1
84.0576	2
84.6829	1
85.0614	1
86.0227	5
86.5623	1
87.025	8
88.0523	11
89.0343	28
89.5261	2
90.0828	11
91.0743	711
92.0693	82
93.0964	486
94.1011	33
95.1067	317
96.0939	4
96.4357	2
97.1188	14
98.0434	5
99.0568	4
99.384	1
100.0452	3
101.1063	17
101.5841	2
102.0623	44
102.3538	4
103.0794	130
103.515	3
104.0803	58
105.0919	999
106.0916	87
107.1085	387
108.1127	27
108.3923	2
109.1121	123
110.0074	3
111.0803	7
111.6148	2
112.0726	2
113.0533	9
113.5159	5
114.2401	8
115.0662	365
116.0643	135
117.0797	381
118.0781	79
119.091	829
120.1001	83
121.1025	295
122.0931	47
122.6094	4
123.1114	342
124.0606	9
124.4398	3
124.7473	6
125.0549	5
126.009	19
127.0578	124
128.0584	366
129.0615	511
129.6331	4
130.0698	172
131.082	491
132.0886	112
132.5238	5
133.0938	368
134.0858	30
135.1098	54
135.5521	1
136.0675	10
137.1208	30
137.4532	4
137.6884	2
138.0629	5
138.4525	3
139.0534	43
139.5991	2
140.08	19
141.0562	343
141.5637	4
142.0741	304
143.0793	559
144.0965	192
145.101	613
146.1132	45
147.1237	187
147.6859	1
148.0791	7
148.4232	3
149.1323	25
149.7134	3
150.0553	11
151.1035	33
152.0773	132
153.0876	199
154.0906	109
155.1081	397
156.1168	204
157.1208	490
158.1546	89
159.1506	266
160.1598	21
160.5999	1
161.1574	82
161.5011	4
162.2703	4
163.1161	30
163.712	5
164.1062	16
165.1141	285
165.6689	6
166.1217	115
167.1122	249
168.1323	114
169.1476	345
170.1305	109
171.15	242
172.148	31
172.675	9
173.1605	115
174.1168	23
175.1571	81
175.699	3
176.0979	22
177.1632	69
178.101	140
179.1147	232
180.1052	100
181.1271	277
182.13	113
183.1307	295
184.1656	56
185.1507	143
185.5897	5
186.1462	44
186.5868	5
187.1633	61
188.1347	21
189.1067	77
190.0749	38
191.0984	104
192.1112	98
193.1245	201
194.1286	101
194.4727	8
195.1331	285
196.1396	72
197.1424	212
197.6447	6
198.1598	38
198.6173	3
199.1552	72
200.1496	26
201.1854	48
202.1188	75
203.1161	90
204.1364	39
204.639	2
205.1275	89
206.1347	77
207.1296	167
208.1702	61
209.1603	196
209.6259	2
210.1721	40
211.1788	105
211.7183	4
212.1915	21
213.1791	33
214.1658	14
214.5174	2
215.1443	86
215.6039	2
216.1474	30
216.4581	6
217.1395	60
217.5725	2
218.1703	25
219.1519	69
219.5782	4
220.1751	48
221.1845	111
222.1971	34
223.2002	90
224.2122	21
224.5149	4
225.2082	44
226.1534	26
227.1998	30
228.1783	33
229.1672	63
230.1806	29
231.1802	50
231.5305	4
232.1858	32
233.169	64
233.7833	3
234.2409	43
235.2019	77
236.2018	24
237.2306	53
238.2055	21
238.6352	3
239.2093	52
239.7963	5
240.2177	30
240.5934	4
241.215	30
242.164	25
242.58	4
243.2162	47
244.1458	25
245.1988	34
246.2091	21
246.7416	2
247.2226	49
248.2021	17
249.2406	50
250.2387	12
250.7257	3
251.25	32
252.2343	17
253.2304	42
254.2254	17
255.225	22
255.6639	4
256.2076	15
256.6237	1
257.202	26
258.1837	16
259.2418	39
260.237	11
260.7628	3
261.2368	41
262.2556	6
262.6336	2
263.2646	35
263.8123	4
264.3716	11
265.2633	38
265.702	4
266.3004	19
267.2894	36
267.8712	8
268.3079	13
269.2535	33
269.6257	2
270.1964	9
271.2531	21
272.2468	5
273.2796	16
274.2508	10
275.2366	21
275.726	1
276.2327	7
276.5682	1
277.291	20
277.8109	2
278.2444	7
278.6377	4
279.2701	28
279.7556	1
280.2513	8
281.2933	21
282.2822	9
282.7503	1
283.2269	9
284.278	3
285.2573	13
285.6577	3
286.2527	8
286.8017	3
287.2916	20
288.2629	8
288.5916	4
289.2893	14
289.5848	3
290.261	13
290.835	3
291.2777	13
291.846	1
292.2427	8
293.3003	17
293.7736	4
294.2426	7
294.6582	1
295.2413	7
296.1869	5
297.1125	4
297.4157	2
298.2187	2
299.24	9
300.2513	4
300.7051	1
301.2456	12
301.6011	2
302.2126	6
303.3112	20
304.1904	7
305.2852	11
306.2862	5
306.8142	1
307.3409	11
307.7027	1
308.3061	4
309.2093	7
310.3442	4
310.612	5
311.2679	8
312.2078	4
312.8132	3
313.2651	10
314.2734	4
314.4806	2
314.8123	3
315.3094	8
316.2861	4
317.3326	21
318.304	9
319.3233	11
320.3196	11
320.7982	2
321.2986	13
322.3127	7
322.6	2
323.4111	4
324.263	1
324.9703	2
325.2934	8
326.306	2
326.7377	2
327.2304	7
327.4955	3
328.4303	5
329.3767	10
329.8159	2
330.2827	4
330.7858	3
331.3193	13
332.3358	13
333.3641	14
334.2794	8
334.8423	1
335.3762	5
336.1234	3
336.3077	1
337.3206	2
337.7227	2
338.206	2
338.6545	2
338.9681	2
339.3223	4
339.8145	2
340.2544	3
340.8105	1
341.3376	5
342.2976	4
342.8045	2
343.3304	10
344.2092	5
344.8296	4
345.3425	12
346.3466	13
347.3175	9
347.7884	3
348.3669	3
349.0153	2
349.3177	4
350.2163	3
351.2295	4
353.231	2
353.5072	2
354.3751	3
355.3755	5
356.3571	1
356.7599	1
357.2806	9
357.7315	1
358.3047	7
358.7222	2
359.3434	11
359.9865	3
360.4405	5
360.7446	1
361.315	4
363.3017	4
364.9593	2
365.346	4
366.3784	4
366.9063	4
367.1782	2
368.1599	3
369.3425	6
369.9026	3
370.8948	1
371.4011	3
372.3658	4
373.1459	2
373.4937	3
374.0948	2
374.4005	2
375.3161	3
375.6087	3
376.5928	2
377.3893	2
377.7082	2
378.4712	5
379.0843	2
379.4309	5
380.3442	4
380.9472	2
381.3638	4
381.9728	2
382.3647	5
382.8397	2
383.4196	7
384.2458	4
384.629	1
385.3008	7
385.5603	2
386.3867	9
387.1592	4
387.4143	3
388.48	7
388.929	1
389.3869	3
390.2953	3
391.3438	3
391.6252	4
392.0438	2
392.3209	3
393.3697	4
393.5491	2
394.401	3
395.4062	3
395.6044	2
396.0105	4
396.5112	4
397.0323	3
397.4108	13
398.3891	6
398.6555	2
398.9001	1
399.4563	11
399.9689	7
400.4086	8
400.8528	2
401.0741	2
401.3756	3
402.0965	3
402.5859	3
402.832	1
403.2384	2
404.2989	3
405.087	1
405.3405	2
406.305	1
406.9534	3
407.7782	2
408.246	3
409.4046	5
411.301	7
411.5095	4
412.4067	31
413.461	31
413.876	3
414.4265	9
414.9625	3
415.5612	4
416.5502	1
418.0522	3
418.4951	2
418.9512	1
419.5952	2
419.9595	2
420.452	2
421.5727	2
422.0405	1
422.4297	2
423.4019	4
423.9645	4
424.7313	7
425.2328	5
426.1877	13
427.4183	15
427.8368	7
428.3545	11
428.8197	2
429.4686	7
430.4341	10
431.1518	1
431.531	1
431.9963	2
432.1743	1
433.5631	3
433.8315	3
434.3232	4
435.292	3
435.5036	1
435.8158	1
436.3893	3
437.7975	1
438.2295	4
438.6119	3
439.3067	2
439.8029	1
440.4131	6
440.8802	4
441.2203	4
441.4072	2
441.7649	2
442.3897	6
442.6306	4
442.8145	2
443.5095	12
444.4893	392
445.2384	8
445.8469	6
446.3062	3
447.1972	3
447.6143	3
447.9804	4
448.644	1
449.0699	2
449.4009	2
449.6562	3
450.4176	4
451.3176	7
451.5291	3
452.0266	2
452.4905	4
453.0143	2
453.4053	3
453.9568	4
454.269	3
454.717	1
454.9957	1
455.4057	5
455.6246	2
456.4418	10
456.9249	3
457.5437	17
458.5726	2
458.7624	1
459.6995	2
459.9885	2
460.4293	1
461.1052	3
461.3782	3
462.1344	3
462.4512	6
462.8688	2
463.2294	4
463.4791	2
463.9273	2
464.488	6
464.799	2
465.5321	8
466.0184	4
466.4711	6
466.9486	7
467.2305	3
467.7096	5
468.5567	27
469.2622	4
470.1532	6
470.7536	5
471.6798	5
472.1385	4
472.375	3
472.6157	2
472.9687	2
473.4807	1
473.8556	2
474.5587	4
474.9964	1
475.5201	2
475.9214	2
476.1241	1
476.3839	1
477.5073	4
478.3858	4
478.8717	1
479.3926	13
479.6845	8
480.5149	68
481.2155	2
481.5934	3
482.2386	2
482.6429	4
486.2836	2
487.767	2
490.3691	4
491.533	4
492.4546	2
493.5836	2
494.1649	1
494.533	2
496.5679	4
499.6501	1
500.2025	2
500.354	1
501.1367	2
502.2866	2
503.132	3
503.4716	1
504.2996	1
504.6363	2
505.0751	4
505.511	4
506.4804	8
507.2211	1
507.6774	4
508.5201	2
509.3586	2
510.1008	3
510.7657	1
512.9225	3
514.0864	4
514.7267	2
515.774	4
516.4508	3
516.9716	4
517.2531	4
517.7812	5
518.4625	22
518.9366	5
519.526	11
520.5254	23
521.5511	99
522.3507	5
522.7199	5
523.0716	5
523.5794	6
524.0259	9
524.6096	8
525.0839	9
525.8297	15
526.0792	11
526.7491	10
527.5577	15
528.5458	16
529.5735	23
536.5389	999
539.074	101
539.7706	51
540.7175	21
541.7805	11
542.2675	8
542.8523	7
543.3613	5
543.9242	4

NAME: beta-Carotene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 536.44
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)C
INCHI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
INCHIKEY: InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N
COLLISIONENERGY: 3
FORMULA: C40H56
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000023; CAS 7235-40-7; CHEBI 17579; KEGG C02094; LIPIDBANK VCA0001; NIKKAJI J3.095C; PUBCHEM 5178;
Comment: PrecursorMz=536.44, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 723
0.0114	3
0.1145	6
3.6652	1
4.0879	1
6.2086	1
14.631	1
15.0247	3
15.7278	1
24.9815	1
25.9949	4
27.0148	38
28.0226	6
29.0326	42
29.5899	4
35.8046	1
36.9737	4
38.0151	14
39.0161	125
40.0324	13
40.4716	1
41.0337	275
42.0313	4
43.0477	122
43.9968	1
44.5197	3
45.8136	1
47.8138	1
48.088	1
48.9763	4
50.0135	33
51.0262	64
51.4333	1
52.0423	28
53.0374	147
54.0399	6
55.052	429
56.0592	10
57.0734	48
57.7103	1
58.0288	1
60.9932	4
61.436	1
62.0196	13
63.0225	55
63.2864	3
63.7194	1
64.0773	10
65.0452	105
65.3979	3
66.0483	17
66.6862	1
67.0564	187
68.0671	7
68.7239	1
69.0671	689
70.0575	10
71.1147	8
72.0255	1
72.2873	1
73.0064	3
74.0219	13
75.0151	23
75.2005	7
75.4515	3
76.0112	17
77.0433	352
77.4397	3
78.0345	65
78.536	7
79.0542	330
80.0449	33
81.0715	422
82.1047	10
83.096	106
83.6441	1
84.0949	3
85.1199	6
86.0189	10
87.0325	8
87.9884	8
88.2505	3
89.1035	35
90.0954	18
91.068	805
92.063	75
92.4264	3
93.0863	494
94.0872	21
94.3463	1
95.094	385
96.0633	3
96.5391	4
97.1112	16
98.0549	13
98.489	6
99.0197	3
100.0285	1
100.364	1
100.7048	3
101.078	14
101.5029	3
102.0662	34
102.4532	3
103.0717	133
104.057	69
105.0893	999
106.0865	98
106.4611	3
107.0929	447
107.7384	1
108.0828	30
108.5732	1
109.1095	167
109.4273	4
110.0061	6
110.344	3
111.0633	11
111.5259	1
112.7611	3
113.0637	8
113.3521	6
113.6274	6
114.122	18
115.0583	386
115.4855	7
116.0722	137
117.0692	396
118.0596	72
119.0738	901
119.5035	11
120.0895	91
120.476	6
121.0933	307
121.597	1
122.0559	18
122.3943	3
123.0981	157
124.034	8
125.0402	7
125.5985	1
126.0331	18
126.4732	1
127.0338	122
128.0477	439
129.0481	497
130.0484	190
130.3727	8
131.0713	555
132.0658	102
132.3895	11
133.0817	492
133.5742	1
134.0912	34
134.626	3
135.0869	71
136.0662	8
136.3172	4
137.1194	69
138.0251	7
138.5188	8
139.0358	57
139.5165	3
140.0868	18
140.5124	7
141.0562	338
141.6017	8
142.0686	323
142.4625	6
143.078	664
144.0774	208
145.0942	630
146.0955	72
146.574	6
147.1223	204
147.6736	3
148.1146	21
149.0995	27
149.5014	3
150.043	28
150.5177	4
151.0693	47
152.0801	158
153.0712	222
154.0618	126
154.4928	4
155.0998	444
156.1058	250
157.1139	519
158.1422	81
158.6174	6
159.1313	338
160.1088	45
161.1394	154
162.0355	11
163.1257	30
164.0674	25
164.3884	6
165.1099	341
166.0996	85
167.1122	236
168.1171	126
169.1186	433
170.118	113
170.6803	6
171.1416	293
171.5297	8
172.1466	50
173.1328	174
173.606	3
174.1807	20
174.4209	4
174.6417	3
175.1585	140
176.1077	31
176.3829	4
176.6374	4
177.1618	99
178.0816	187
178.4755	8
179.1035	291
179.6426	6
180.0969	130
181.1075	335
181.5218	8
182.1105	120
183.1237	365
183.5664	6
184.1321	79
185.1298	207
186.0875	31
187.1479	96
187.5621	8
188.1123	18
189.1193	93
190.0763	30
190.5908	7
191.0844	102
191.5654	7
192.114	113
192.549	6
193.1189	266
193.6791	7
194.1131	146
195.1205	338
196.1256	64
197.1312	286
198.1035	37
198.5272	4
199.1467	88
200.1623	28
200.437	7
201.1558	105
202.0849	88
203.1217	137
204.0729	37
204.2959	14
205.1092	140
205.5569	8
206.1093	76
206.4724	4
207.1239	184
208.1348	82
209.1518	204
209.5862	7
210.1453	45
210.4906	3
211.1504	106
211.7424	6
212.166	27
213.1508	48
214.1572	16
215.1287	64
216.1289	38
216.7009	3
217.1423	74
218.1547	55
218.507	4
219.1661	82
219.6862	3
220.1879	48
221.1703	117
222.1943	33
222.7505	8
223.1931	81
223.6713	6
224.2222	33
225.2338	81
226.1662	31
227.1557	40
227.6463	3
228.157	31
228.6464	7
229.1701	62
230.1337	31
230.6305	4
231.1531	69
232.1587	35
232.7044	4
233.1989	96
234.1896	25
234.5802	7
235.1991	67
236.1776	30
237.2121	52
238.2184	23
238.6581	6
239.2264	69
240.1334	27
241.225	51
242.224	30
243.1733	68
243.6395	6
244.1945	23
244.7352	6
245.1845	37
245.7583	3
246.1991	24
246.461	6
247.1797	75
248.1992	42
248.7406	4
249.2277	51
250.1514	13
251.2271	71
252.2057	18
252.7789	3
253.2175	58
253.7279	4
254.2483	21
255.2092	42
256.1918	17
257.1603	45
258.2483	13
259.1758	47
260.2126	23
261.2253	57
262.2226	17
262.8248	4
263.2589	69
263.6183	3
264.2796	11
264.5212	6
265.2172	64
265.7796	1
266.3076	24
266.6299	7
267.2678	50
268.2806	50
269.2348	41
270.2021	11
270.747	4
271.2214	30
271.8642	4
272.2166	8
272.838	6
273.2911	31
274.2062	7
275.2553	27
276.2126	11
276.8259	3
277.2536	13
277.4537	7
278.2876	16
278.8206	4
279.2485	28
280.2686	14
280.8379	7
281.2875	54
281.5989	8
282.2058	6
282.5992	1
283.1822	18
283.7654	3
284.2909	6
285.1968	13
285.9012	6
286.3665	11
287.2138	21
287.6965	1
288.2528	6
289.2749	21
290.1904	10
290.4702	3
290.7831	7
291.2316	25
291.5388	3
291.7278	1
292.1692	13
293.2397	23
294.3248	17
295.2789	10
296.2476	7
297.2756	14
297.8807	3
298.2101	4
299.1317	16
299.3772	4
299.6691	3
300.2759	3
301.1878	28
302.3846	6
303.2477	28
304.2772	13
305.304	31
305.7162	1
306.1994	6
306.5408	1
307.3177	10
308.3105	7
308.7779	4
309.1557	7
309.4698	1
310.2892	6
310.7047	4
311.2187	13
312.4424	1
313.2376	8
313.7127	1
314.2835	13
314.7312	3
315.2688	23
315.8484	1
316.2267	4
317.2616	14
318.2735	4
318.8709	1
319.303	20
320.2746	13
321.3103	10
321.7991	1
322.3301	13
323.3139	4
324.2891	4
325.3108	7
325.5295	4
326.1799	4
326.4697	6
327.2608	8
328.2766	14
328.7824	1
329.2854	11
330.3567	11
331.3527	23
332.1372	3
332.5795	1
333.293	30
334.2751	7
335.2238	13
336.3164	3
336.7619	4
337.338	7
337.9317	6
338.4339	3
338.6705	1
339.106	7
339.4675	3
340.4315	6
341.2796	13
341.8024	3
343.2519	14
343.6325	3
343.8722	1
344.1685	6
344.5841	1
345.344	24
346.4033	23
347.3218	24
348.3452	3
349.0139	1
349.2625	3
350.2541	4
351.3356	7
351.9082	6
353.2819	4
353.7965	4
354.3388	4
355.4031	8
357.2501	16
358.5811	6
359.4118	33
360.228	8
360.8537	4
361.2117	1
361.9248	4
362.2188	4
362.9393	4
363.325	3
364.3455	6
365.2326	11
365.5307	3
366.3042	16
367.3178	13
368.061	3
368.4028	3
369.3483	10
370.3564	10
371.2949	14
372.3367	10
373.14	6
373.5563	8
374.2884	1
375.3321	7
377.382	4
377.5494	1
378.0751	3
378.4232	13
379.0406	7
379.4033	11
380.2393	4
380.5102	6
381.3842	20
382.3297	17
382.8426	3
383.3991	28
384.3667	10
385.3592	14
386.3357	13
387.407	10
387.9493	6
389.4685	3
390.2442	3
390.7123	1
391.3963	7
391.7638	4
392.5601	4
392.8912	3
393.3215	3
393.9298	1
394.541	6
395.2953	8
395.846	1
396.37	6
396.7979	1
397.2332	1
397.5869	1
398.6235	3
399.3792	30
399.899	3
400.3839	10
400.9227	3
401.1469	3
401.5445	7
403.2777	1
404.4984	4
405.3609	10
405.7455	6
406.474	4
407.4139	8
408.3218	1
409.3274	7
410.3462	4
410.6873	1
411.3549	8
411.7194	1
412.411	25
413.4129	20
413.9823	1
414.444	11
415.0572	7
415.3966	8
416.2298	4
417.1752	1
418.1484	1
420.2815	4
420.7216	3
421.0656	8
421.3847	7
422.1994	3
422.5273	3
422.9354	3
423.3217	4
423.9018	7
424.5024	11
425.3377	27
425.972	11
426.7782	11
427.2711	24
427.5335	10
427.8777	8
428.3487	16
428.6039	6
429.2149	3
429.6553	10
430.4648	16
430.8163	6
432.2005	6
433.2611	3
434.1787	4
435.4802	8
435.8508	3
436.058	1
436.3178	4
436.8154	3
437.8618	3
439.4585	10
440.5138	10
441.0247	4
441.5824	7
441.8437	3
442.5007	3
442.9197	8
443.5095	23
443.9169	17
444.4805	512
445.1464	4
445.4399	4
445.7929	4
447.2497	6
447.5968	4
448.2021	4
449.4855	3
449.9246	1
450.2484	3
450.8596	4
451.3906	8
452.136	3
452.7604	7
453.4038	7
454.0049	3
454.3508	3
454.8279	4
455.6421	7
456.4827	17
457.4371	16
458.1639	1
459.5345	1
460.1432	1
462.1651	1
462.8425	4
463.4119	1
464.1668	6
464.4968	1
465.2912	6
465.5861	6
466.1469	4
466.769	3
467.1999	4
467.5299	1
468.323	7
468.5275	4
469.0139	4
469.5412	1
470.2306	4
470.8894	6
471.2298	3
472.5194	3
472.7936	4
473.5915	6
475.5872	1
476.3269	7
476.9164	3
477.4825	8
478.4149	3
478.5944	1
479.3168	6
480.547	13
481.5978	3
482.7378	1
484.4456	4
486.4456	3
487.8415	4
489.5367	8
490.0989	6
490.4538	1
490.7108	4
491.517	6
492.4969	4
492.8314	7
493.5763	6
494.4468	10
498.442	1
501.4558	6
501.657	3
502.0417	4
502.3857	6
503.3681	4
503.6494	1
504.508	4
505.425	25
505.874	6
506.5038	16
507.0417	4
507.4879	7
508.647	4
509.4227	3
511.2178	1
511.8463	4
512.1832	3
512.6718	1
513.0801	4
513.3411	6
513.8093	3
514.4394	8
515.4881	10
516.0118	8
516.3458	7
516.725	6
517.8016	11
518.4683	28
519.2299	17
519.8018	14
520.5429	71
521.5307	201
522.1421	8
522.6251	14
523.2263	3
523.9573	10
524.9614	11
526.3055	17
527.3563	16
528.1926	13
528.9546	20
529.5968	20
530.9646	35
536.5316	999
538.0532	330
538.7966	153
539.9824	65
540.4229	31
541.2176	21
541.7717	13
542.5738	10
543.7521	11

NAME: beta-Carotenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(C)(C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C(C)(C)CCCC(C)=O)=O)=O)CCCC(C)=O
INCHI: InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
INCHIKEY: InChIKey=UQKVQNUNGXYNOJ-JLTXGRSLSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000024; CAS 20126-74-3;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1412
1.7782	1
14.9906	5
15.7311	4
22.9445	23
24.904	1
25.9608	5
26.9649	29
27.9572	8
28.975	29
29.9328	1
30.9576	2
34.6744	4
36.9581	6
37.9476	13
38.9537	57
39.865	1
39.967	11
40.9715	174
41.965	16
42.9507	758
43.4387	2
43.973	2
44.9602	13
47.4999	3
48.9905	2
49.9484	24
50.9431	42
51.9633	16
52.6694	4
52.9568	75
53.2312	2
53.9784	9
54.9683	152
55.9134	6
55.9977	13
56.9762	31
57.6958	1
57.9617	7
58.9751	19
59.959	5
60.0172	2
60.9574	2
61.9477	5
62.0237	3
62.9606	46
63.1628	4
63.965	15
64.9656	49
65.3651	2
65.9727	22
66.9667	94
67.9794	8
68.673	2
68.9834	999
69.9756	18
70.1904	3
70.4615	3
70.9563	221
71.1737	3
72.819	3
72.9555	1
73.9371	10
74.0155	3
74.9483	13
75.0335	5
75.1951	3
75.5373	2
75.9712	6
76.2895	2
76.9501	132
77.444	3
77.9641	45
78.2369	1
78.6828	4
78.955	103
79.1579	6
79.9483	22
80.1876	1
80.9679	130
81.9209	4
82.0168	2
82.9744	57
83.8646	4
83.9985	7
84.9686	70
85.8091	1
85.9697	8
86.816	9
86.9054	6
87.0367	4
87.9463	9
88.3768	4
88.8341	10
88.9777	34
89.5274	2
89.6296	3
89.959	25
90.4788	1
90.9538	266
91.1958	2
91.9626	31
92.658	3
92.9633	130
93.2181	2
93.9459	22
94.5435	2
94.7615	4
94.9746	90
95.8581	1
96.0058	6
96.9741	24
97.1414	2
97.7529	2
97.9661	9
98.8053	3
98.9996	9
99.8763	3
99.9996	4
100.932	9
101.0505	4
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521.5934	6
522.0828	3
522.2153	3
523.6636	2
523.8453	4
524.4457	4
525.301	5
526.2346	14
526.517	5
526.6205	1
527.1732	4
527.2558	3
528.0771	6
528.314	9
528.506	5
528.8682	4
529.2543	8
529.4716	9
530.2612	5
530.5496	8
531.124	4
531.4327	6
531.5414	7
534.1077	4
534.7852	5
535.0584	4
535.3091	4
535.7128	4
536.0723	3
536.8049	5
537.1528	5
537.2637	3
538.0747	1
538.3465	4
539.2604	4
539.5142	5
539.9128	4
540.0657	5
540.1992	3
540.3347	5
540.4449	6
541.248	2
541.4866	8
542.2093	7
543.0408	5
543.3069	5
544.1407	5
544.3734	8
545.9041	5
546.4333	2
548.226	5
549.9941	2
550.3139	6
551.0552	6
551.1625	2
551.4127	4
552.2672	7
552.7612	3
553.1224	7
553.2885	9
553.5315	4
553.9602	9
554.167	4
554.2794	8
554.8845	2
555.1398	9
555.2269	5
555.4271	6
555.7281	4
555.9952	8
556.3499	15
556.4703	6
556.6075	11
556.8324	13
557.0094	25
557.2503	50
557.5108	42
557.7161	9
558.0557	4
558.2988	13
558.4845	11
558.6957	1
559.3516	6
559.5519	6
559.8312	5
560.0881	3
562.078	4
563.4497	4
563.8873	4
564.01	1
564.1704	5
564.2909	5
565.2867	6
565.9559	4
566.439	3
566.5512	5
566.7504	5
567.1408	5
567.3313	5
567.474	4
567.9122	5
568.0158	5
568.2157	9
568.412	9
568.5054	5
569.1023	3
569.2646	9
569.3936	9
569.5464	4
569.7709	6
569.8709	3
570.0042	4
570.2498	13
570.3664	9
570.5149	5
570.7352	1
570.9199	4
571.1415	10
571.3538	29
571.5719	13
571.8711	3
572.0066	4
572.1906	13
572.3442	11
572.597	7
572.7521	8
572.8441	2
572.9825	4
573.1027	3
573.2419	5
573.4194	4
573.6853	4
574.1026	3
574.3823	5
574.6214	8
575.1823	5
575.3503	3
575.5692	5
575.7061	5
575.8749	6
576.1938	1
576.4945	2
576.6496	5
576.8641	9
577.0199	11
577.2366	2
577.3786	4
577.7236	11
578.0091	4
578.1229	5
578.299	12
578.5823	10
578.8418	7
579.1179	11
579.3759	5
579.7035	14
579.8883	7
580.0739	9
580.2616	7
580.3848	6
580.5834	9
581.0386	15
581.1828	8
581.356	15
581.6155	11
581.8975	14
582.4288	186
582.6861	77
583.4023	45
583.5683	19
583.7147	15
583.9988	15
584.3737	25
584.5977	9
584.9456	17
585.3871	122
585.5306	79
585.722	11
585.8366	5
586.0613	6
586.2687	17
586.4194	7
586.6188	9
587.0589	6
587.2684	4
587.5533	7
587.8448	6
588.0964	2
588.3161	2
588.543	1
589.1332	9
589.3356	3
589.6219	6
589.8272	8
589.959	5
590.2024	5
590.4204	3
590.5616	6
590.6855	5
590.944	5
591.1259	3
591.283	5
591.4924	10
591.7654	14
591.8328	6
592.0689	15
592.2203	10
592.3347	2
592.5477	3
592.6926	10
592.8628	11
593.0613	7
593.1497	3
593.3539	4
593.4814	3
593.7393	19
593.8827	7
594.0804	10
594.2275	5
594.4854	11
594.6404	8
594.9838	24
595.2576	16
595.5496	18
595.7532	29
595.9365	18
596.524	38
600.3445	999
601.088	353
601.772	172
602.3851	122
602.9459	79
603.3105	64
603.6149	50
604.2519	31
604.6548	18
604.9505	18
605.1368	8
605.2317	9
605.4397	16
605.9333	5
606.1166	4
606.3863	13
606.4653	6
606.6863	6
606.8516	9
607.0582	15
607.1633	12
607.4481	5
607.5967	4
607.9236	2
608.0671	9
608.1853	5
608.3339	3
608.8964	5
609.8119	3
610.2316	5

NAME: Semi-alpha-carotenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(C)(C(C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)C(C)=CCC1)C)=O)CCCC(C)=O
INCHI: InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
INCHIKEY: InChIKey=OPGDFUSKKYCZKS-NTXLUARGSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000025;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1607
9.0061	3
12.9563	2
14.9627	5
22.9137	6
23.9393	2
24.9049	1
25.9458	17
26.9376	66
27.9473	18
28.9505	65
29.9299	3
36.9128	4
37.9092	20
38.9235	146
39.9275	21
40.9414	311
41.9415	9
42.9208	674
43.9273	6
44.9405	9
48.9125	2
49.9007	32
50.9088	48
51.918	33
52.934	155
53.9296	10
54.94	325
55.9454	15
56.9435	52
57.947	8
58.9264	19
60.9088	3
60.9974	1
61.9031	17
62.9133	47
63.2372	2
63.5653	2
63.9151	14
64.3673	4
64.4565	1
64.9214	129
65.1372	1
65.5967	1
65.9313	38
66.3855	2
66.9305	151
67.9442	18
68.9396	999
69.2495	2
69.9346	10
70.4001	3
70.5307	1
70.9148	188
71.9173	5
72.941	2
73.8689	9
74.7904	5
74.9195	21
75.143	4
75.4258	1
75.6792	3
75.7529	2
75.8997	19
76.1141	1
76.4	2
76.5198	5
76.9016	326
77.1842	1
77.2734	1
77.5394	5
77.9118	64
78.1497	3
78.2812	1
78.9163	347
79.5302	3
79.714	2
79.9213	55
80.9281	446
81.2588	3
81.5868	2
81.9093	9
82.3651	3
82.921	75
83.9134	5
84.9389	69
85.8792	9
86.9008	19
87.9352	7
88.3459	2
88.4546	2
88.8838	50
89.0841	4
89.2207	6
89.3417	4
89.4772	3
89.6549	3
89.8852	14
90.1843	2
90.4933	6
90.9088	631
91.1917	4
91.2673	2
91.9143	84
92.1651	1
92.3094	3
92.447	4
92.9245	482
93.1382	4
93.3605	8
93.5435	4
93.9168	35
94.2483	2
94.4917	1
94.9424	304
95.2813	3
95.6077	2
95.9239	8
96.952	21
97.1785	4
97.7672	1
97.929	5
98.7912	3
98.9116	10
99.2207	2
99.9091	8
100.4609	4
100.6156	4
100.7882	6
100.9369	10
101.2052	3
101.4311	3
101.5552	1
101.9012	47
102.4186	4
102.9155	142
103.2641	3
103.4463	4
103.5938	3
103.9305	78
104.1377	2
104.3828	3
104.9287	815
105.2911	2
105.5063	5
105.935	69
106.2401	3
106.4587	3
106.9396	332
107.3197	3
107.9442	28
108.3936	2
108.9499	908
109.3257	2
109.5668	4
109.9517	9
110.7542	2
110.9689	25
111.8204	6
111.9332	8
112.1433	1
112.3171	1
112.437	1
112.5619	2
112.8751	28
113.1025	2
113.2056	3
113.4808	5
113.5902	3
113.8751	14
114.0928	5
114.245	1
114.4698	8
114.8974	403
115.1614	2
115.2717	5
115.4961	3
115.8941	140
116.1604	4
116.3504	5
116.5152	3
116.9012	355
117.1161	8
117.2709	2
117.6067	4
117.9009	80
118.1142	2
118.4377	2
118.9084	737
119.3357	2
119.911	83
120.2373	3
120.5847	2
120.9087	343
121.2233	6
121.451	2
121.5731	2
121.9307	67
122.3584	4
122.4794	6
122.926	527
123.3461	5
123.6286	3
123.6975	2
123.9234	9
124.1206	1
124.351	1
124.5304	5
124.7029	4
124.8869	23
125.1143	6
125.3285	4
125.59	2
125.8772	16
126.0384	6
126.1645	5
126.888	230
127.1712	11
127.3442	2
127.8699	428
128.2073	6
128.8691	442
129.2031	2
129.4768	3
129.8818	194
130.1236	5
130.3416	4
130.8873	427
131.246	2
131.3915	1
131.8954	146
132.1887	9
132.3589	2
132.4453	2
132.8949	328
133.115	5
133.2228	6
133.5172	5
133.6773	2
133.9053	34
134.2187	3
134.9001	101
135.1305	4
135.4785	3
135.5913	2
135.8694	29
136.1845	3
136.3071	2
136.9119	34
137.2093	1
137.6659	8
137.7971	4
137.8946	4
138.3092	3
138.8685	63
139.3207	2
139.4607	7
139.8728	24
140.1535	4
140.3926	10
140.8742	360
141.1461	7
141.2622	5
141.4337	6
141.8845	334
142.2011	4
142.3701	5
142.5177	4
142.8848	600
143.1552	2
143.3016	7
143.4068	3
143.8821	233
144.1215	3
144.3661	4
144.5657	4
144.8968	693
145.2562	5
145.4704	4
145.5706	3
145.8994	69
146.1255	3
146.4512	11
146.8997	207
147.149	2
147.2756	2
147.4318	3
147.6779	2
147.8997	22
148.0862	2
148.4138	3
148.9269	50
149.8104	12
150.0025	1
150.3604	5
150.5367	3
150.8855	23
151.062	6
151.2549	4
151.8721	128
152.2293	9
152.5068	9
152.8945	171
153.1814	4
153.4004	3
153.4968	3
153.8756	95
154.3172	4
154.9084	367
155.1984	3
155.9236	268
156.3502	6
156.9238	520
157.266	7
157.4673	7
157.5758	4
157.9308	135
158.1309	8
158.3846	10
158.9181	677
159.2012	3
159.4267	13
159.6097	6
159.9341	32
160.3296	4
160.4378	3
160.6177	3
160.9344	80
161.6271	2
161.7201	1
161.9547	12
162.2956	3
162.6699	2
162.9273	31
163.0909	5
163.2412	7
163.4721	7
163.7362	9
163.9399	19
164.0876	13
164.2707	13
164.5144	15
164.9346	273
165.2097	4
165.4769	10
165.9281	113
166.2915	4
166.4355	3
166.9424	256
167.2473	4
167.9464	96
168.1699	4
168.275	6
168.4593	6
168.9558	344
169.3213	3
169.4298	3
169.948	117
170.2704	1
170.5276	8
170.9635	250
171.2862	7
171.4716	1
171.9538	58
172.1907	4
172.3521	4
172.569	3
172.9622	150
173.2165	2
173.3908	6
173.5578	8
173.9986	14
174.179	2
174.332	3
174.489	3
174.9656	65
175.4604	3
175.7192	7
175.9499	38
176.267	4
176.3928	2
176.5595	2
176.9858	51
177.2529	9
177.5475	7
177.9306	136
178.2998	2
178.9062	222
179.5156	6
179.9354	119
180.4143	6
180.5271	3
180.9411	299
181.315	5
181.5472	3
181.934	133
182.335	9
182.4525	3
182.6104	6
182.9491	290
183.3147	3
183.4511	1
183.6151	5
183.9607	79
184.2411	3
184.5202	3
184.9488	177
185.2852	1
185.4999	5
185.9704	41
186.2741	6
186.4956	2
186.9583	68
187.1739	5
187.2642	3
187.4111	2
187.5627	3
187.9172	16
188.1511	5
188.3965	5
188.9271	79
189.2212	7
189.3372	3
189.5052	5
189.8959	45
190.0281	16
190.288	6
190.373	2
190.6221	11
190.9252	105
191.1143	8
191.2109	4
191.2953	1
191.4202	3
191.9234	92
192.4762	39
192.9303	174
193.2636	3
193.5936	6
193.9412	94
194.1921	9
194.9336	277
195.3316	3
195.5225	6
195.9429	98
196.1772	3
196.5429	3
196.9547	275
197.3809	1
197.9454	58
198.3562	6
198.5318	4
198.9441	102
199.2378	4
199.4942	5
199.6678	6
199.9596	22
200.1367	7
200.2473	3
200.5683	4
200.9613	56
201.235	4
201.8821	54
202.039	16
202.1674	4
202.2788	3
202.4025	2
202.927	82
203.3457	5
203.5156	2
203.9269	54
204.2029	4
204.4824	2
204.5879	4
204.9177	97
205.1933	5
205.5348	7
205.6968	4
205.952	85
206.4066	9
206.9452	165
207.2114	4
207.5172	4
207.9463	60
208.2481	2
208.4451	4
208.95	227
209.2963	4
209.3822	4
209.5485	4
209.9426	57
210.259	8
210.4718	3
210.9664	145
211.4972	1
211.5941	1
211.9647	28
212.5114	10
212.9682	58
213.2926	3
213.6225	3
213.7188	6
213.9825	17
214.1888	3
214.2796	2
214.4457	7
214.5748	6
214.6876	5
214.9425	60
215.3423	9
215.5173	1
215.9453	39
216.4944	2
216.9397	58
217.2886	4
217.3988	4
217.6738	7
217.9523	36
218.2528	8
218.5492	3
218.9476	73
219.981	75
220.2488	5
220.9579	301
221.3047	3
221.5459	2
222.01	55
222.3308	5
222.5612	1
223.0028	126
223.2367	4
223.3492	1
224.005	36
224.1882	4
224.2719	2
224.4284	2
224.9987	57
225.3083	4
225.4119	4
225.5286	3
225.7174	8
225.9735	26
226.3313	5
226.5593	4
226.9866	23
227.5327	14
227.6138	9
227.9677	22
228.2316	3
228.5127	2
228.6424	4
228.9845	44
229.5776	4
229.6928	6
229.9253	20
230.068	6
230.4884	1
230.7292	8
230.9989	64
231.2857	8
231.9686	40
232.3255	5
232.5761	1
232.9977	91
233.5189	1
234.0045	41
234.359	4
234.5486	5
234.7403	14
235.0131	102
235.2584	3
235.4062	3
235.5752	5
235.7058	5
236.0138	40
236.3232	4
236.4648	3
236.6869	8
237.0039	60
237.4433	3
238.0156	17
238.7009	9
238.9968	41
239.7277	3
240.0161	19
240.1992	5
240.5793	8
240.7701	7
241.0159	39
241.3664	4
241.5565	2
241.9698	26
242.4183	3
242.6561	3
242.9937	43
243.5747	4
243.9476	22
244.0669	10
244.2089	5
244.3123	3
244.5364	4
244.9729	68
245.2308	4
245.4494	4
245.7101	4
246.0033	13
246.2358	8
246.3227	4
246.9948	68
247.4012	4
247.6711	3
247.9831	27
248.1432	9
248.438	3
248.5941	6
249.0063	63
249.4241	7
249.6838	4
250.0409	19
250.53	3
251.0108	36
251.2423	5
251.95	16
252.1187	8
252.3212	6
252.7201	9
253.0409	32
253.1743	16
253.3852	5
253.4848	3
253.6909	3
254	16
254.4722	6
254.6927	4
255.0038	31
255.3343	3
255.6032	5
255.83	11
256.0188	18
256.2069	2
256.5306	3
256.6385	2
256.9878	43
257.5544	1
258.0207	20
258.3805	3
258.5868	3
258.9916	35
259.4222	5
259.9753	16
260.1089	15
260.3347	3
260.5085	5
261.0348	66
261.3402	3
261.938	26
262.0842	22
262.3073	5
262.4548	4
262.6599	6
263.0327	58
263.2725	5
263.6093	4
264.0203	21
265.011	32
265.3279	2
265.7426	8
265.995	18
267.0424	34
267.3741	3
267.6599	4
267.9445	7
268.0673	3
268.3414	3
268.7481	2
269.0355	29
269.3326	4
269.6214	4
269.7366	3
269.9824	9
270.2324	3
270.5136	5
271.0129	21
271.5866	4
271.8187	3
272.016	4
272.218	3
272.628	2
273.0131	41
273.4308	3
274.0442	14
274.5023	4
275.043	41
275.7921	7
276.0157	9
276.1247	17
276.526	3
276.6545	5
277.0406	30
277.5456	4
277.6693	2
277.8735	3
278.0708	18
278.225	1
278.5328	3
279.0546	21
279.1873	15
279.35	3
279.5717	3
279.7245	3
279.9831	15
280.184	4
280.9869	22
281.1308	17
281.5612	3
282.0556	15
282.2086	4
282.4124	3
283.0286	14
283.2436	4
283.4794	3
283.6491	3
283.8773	3
284.0276	11
284.189	8
284.6413	3
284.9718	27
285.1556	9
285.7743	2
286.0179	10
286.4043	3
287.0636	26
288.0796	8
288.7163	4
289.0391	37
289.2513	4
289.5769	3
290.0925	19
291.0132	26
291.7162	2
291.9104	10
292.0294	6
292.3413	3
292.5536	2
292.7173	3
292.9979	14
293.1824	10
293.2917	3
293.6455	4
293.7423	3
294.0599	10
294.5015	1
294.6902	3
294.8602	5
295.042	7
295.1841	5
295.8892	3
296.1038	10
296.9484	20
297.1184	13
297.2906	2
298.0315	13
298.2204	4
298.3849	4
298.6666	3
299.0341	32
299.3485	2
299.601	4
299.7418	5
299.8736	3
300.0612	11
300.1867	2
300.5564	4
300.7838	4
300.9616	19
301.1541	13
301.2455	5
301.9445	12
302.1141	8
302.232	3
302.5788	2
302.7253	1
303.0498	17
303.9906	7
304.1099	6
304.2286	1
304.5923	1
304.9944	5
305.1857	2
305.8476	8
305.9719	8
306.0878	5
306.2191	5
306.5633	2
306.9956	9
307.1849	10
307.4545	2
307.8003	4
307.9008	3
308.132	8
308.7818	6
308.9977	19
309.1591	3
310.0053	7
310.1835	3
311.004	17
311.1592	7
311.8037	1
311.9519	10
312.0638	10
312.198	6
312.67	5
312.9217	7
313.0238	4
313.1804	2
313.3035	3
313.479	3
313.8986	7
314.1231	3
314.4959	3
314.8268	6
315.0303	12
315.2157	2
315.6663	3
315.8426	2
315.986	5
316.1196	3
316.6227	3
316.9397	12
317.0894	11
317.7669	3
318.1246	8
318.2485	4
318.4487	2
318.7266	4
319.0521	30
319.2999	3
319.3937	2
319.6794	4
319.7998	3
319.9811	4
320.1548	6
320.8985	8
321.1275	18
321.3341	2
321.652	3
322.0597	9
322.2033	2
322.4036	3
322.9374	10
323.1406	8
324.0171	7
324.6198	2
325.0115	13
325.1538	9
326.0642	12
326.2416	4
326.6089	3
326.9153	12
327.0702	9
327.2644	3
327.5098	4
327.7524	3
327.9067	2
328.0771	8
329.0336	15
329.284	2
329.6789	1
330.1299	5
330.5101	2
330.8567	3
331.1057	11
331.713	3
331.9436	9
332.0844	11
332.2533	9
332.4797	3
333.0845	16
333.2345	10
333.6992	4
333.9543	3
334.084	3
334.1878	1
334.5236	2
334.8166	3
335.0332	6
335.1685	3
335.2716	1
335.3971	1
336.7932	4
336.9553	2
337.118	7
337.8453	2
337.9737	6
338.1652	3
338.9516	6
339.1704	7
339.3227	3
339.9675	1
340.1647	3
340.6874	3
340.9506	4
341.0875	7
341.2812	3
341.4749	1
342.0974	5
342.2126	4
343.0816	6
343.2599	2
343.4417	2
344.101	7
344.3383	2
345.115	14
345.2688	12
345.9352	4
346.1396	7
346.2878	3
346.4156	3
346.6475	3
346.9003	1
347.1399	9
347.3049	4
348.155	3
348.2646	4
349.0326	8
349.2258	3
350.0023	3
350.2272	4
350.9069	4
351.1367	11
351.4875	3
352.0294	8
352.279	7
353.0847	17
353.1677	8
353.264	5
353.8371	2
354.0804	9
354.1901	4
354.2808	1
354.3912	1
354.5536	4
354.804	4
355.0094	10
355.1571	8
355.2914	3
356.1108	14
356.3134	3
356.6898	2
356.803	3
357.1576	14
357.572	6
357.7767	2
357.8921	2
358.2467	11
358.5877	4
358.8388	5
359.1678	12
359.7142	3
359.8581	2
360.1541	14
360.2615	6
360.6375	3
361.1069	10
361.2669	8
361.7841	3
362.2101	3
362.5076	2
362.688	3
363.0445	4
363.194	8
363.957	3
365.1406	34
365.2564	14
365.5878	4
366.0224	9
366.2099	5
366.983	6
367.1768	5
367.9606	3
368.1208	3
368.3139	2
368.8871	3
369.1076	8
369.2123	3
369.3338	4
369.6844	2
370.1368	15
370.3265	4
370.5428	2
370.9033	4
371.1471	11
371.4141	3
371.7943	1
372.055	8
374.1638	4
374.4062	3
375.1871	1
376.0137	1
376.1395	3
376.6576	3
376.8045	3
376.981	7
377.2031	9
377.3796	3
377.9301	2
378.058	15
378.1762	10
378.3407	4
378.795	3
378.9996	11
379.1972	7
379.3146	5
380.1023	7
380.4504	3
380.5432	1
380.8056	2
380.9512	3
381.1115	5
381.8923	2
382.1209	3
382.5867	3
382.8427	4
382.9989	6
383.2177	6
383.4597	3
383.6547	2
383.9579	8
384.2105	12
385.1133	13
385.449	3
385.6946	5
385.8896	4
386.1964	7
386.3675	2
386.7257	2
386.8897	3
386.9763	3
387.1812	7
387.3459	2
387.6133	2
387.9076	1
388.016	3
388.116	4
388.3898	2
388.789	3
389.0424	8
389.2311	6
389.334	2
389.5522	2
389.8317	4
390.0303	2
390.2028	4
390.35	3
391.1042	20
391.7936	2
392.038	4
392.2233	6
392.705	2
392.9199	4
393.0438	7
393.2678	7
394.0166	6
394.2371	3
395.1136	5
395.3453	4
395.6864	3
395.9069	4
396.1218	5
396.317	2
397.0266	10
397.2126	13
397.6968	4
398.0668	14
398.2592	11
398.8837	8
399.153	11
399.855	4
400.0503	13
400.3605	7
401.0605	4
401.4836	3
402.1759	4
402.2993	3
402.5271	3
402.7626	1
403.0369	6
403.204	2
403.3401	3
403.5038	2
404.2033	4
404.2929	5
404.9834	4
405.275	4
405.5455	1
406.0471	2
406.2324	6
406.8136	3
407.2426	5
407.373	1
407.7887	3
408.1642	3
408.5159	3
408.6688	2
409.0761	6
409.1938	6
409.587	3
409.7991	1
409.9739	3
410.2185	6
410.37	5
410.8697	3
410.9994	7
411.3081	12
411.5894	3
411.8692	6
412.1843	36
412.4515	4
413.1691	93
413.4709	6
413.5773	1
413.8953	6
414.1956	17
414.4171	4
415.18	58
415.6842	4
415.9042	4
416.1736	8
416.8358	4
416.9634	4
417.1666	6
417.2498	3
417.5848	1
417.8239	2
418.0108	7
418.1723	2
418.3057	6
418.3882	3
418.6936	3
419.1387	6
419.3906	3
420.2639	4
421.8127	4
422.1487	3
422.71	3
423.0368	6
423.1573	6
423.3461	3
423.7884	2
424.1294	14
424.2442	12
424.4562	3
424.6697	4
424.893	3
425.1037	7
425.2157	6
425.4665	4
425.6229	3
426.0125	2
426.2119	6
427.1202	26
427.271	25
427.4577	6
428.0024	6
428.2244	4
428.6092	3
428.9947	6
429.1187	4
429.3147	8
429.5	2
429.6142	4
429.8524	5
429.9307	3
430.042	3
430.2239	6
430.3423	4
430.503	5
430.6954	3
430.8709	7
431.0824	9
431.2551	11
432.0834	6
432.3196	7
432.5783	3
433.062	4
433.2982	4
434.0293	1
434.2408	3
434.5327	3
435.2125	1
435.4135	4
436.0884	4
436.3	9
436.6787	1
437.0334	8
437.3832	3
438.1796	2
438.2819	2
438.6296	1
439.256	7
439.4465	9
439.5932	3
439.7399	2
439.8874	2
440.1738	19
440.4024	8
440.602	3
441.158	174
441.6822	8
441.8092	3
441.9115	5
442.1366	9
442.3673	3
442.5113	3
442.8105	3
443.1224	10
443.3884	8
443.593	4
444.1209	32
444.3192	6
444.4646	2
445.1633	51
445.6659	4
445.8804	5
446.1134	12
446.2941	13
446.4811	4
446.635	5
446.8376	2
447.1665	6
447.775	1
449.1136	3
449.312	4
450.0046	2
450.3576	4
451.33	4
451.9337	3
452.8151	4
453.0227	6
453.2007	7
453.3384	5
453.7813	5
454.1422	11
454.607	6
454.7009	6
454.893	4
455.2173	51
455.4814	11
455.9757	5
456.2076	6
456.3536	3
456.5573	7
456.7681	3
457.0324	5
457.3038	2
457.6683	8
457.9778	5
458.2302	7
458.4142	3
458.7138	4
458.8569	7
459.1206	10
459.3991	10
460.045	5
460.4272	3
460.846	2
460.9941	3
461.2021	11
461.3566	2
461.5371	3
461.8354	3
461.9362	3
462.2007	12
462.3735	5
462.8383	1
463.0865	4
463.3228	4
463.729	2
464.8456	2
465.2018	2
465.4755	3
465.9284	3
466.1167	3
466.2762	4
466.7848	2
466.916	2
467.3908	5
468.1211	14
468.3518	7
468.9233	3
469.2112	16
469.6346	3
470.0481	1
470.1842	5
470.3557	6
470.4933	2
471.0445	4
471.1976	6
471.2943	3
471.518	1
472.0021	4
472.2202	5
472.3797	3
472.9225	2
473.1095	3
473.3185	10
474.1838	3
474.469	4
474.7993	4
475.0528	8
475.2928	9
475.4326	7
475.5469	7
475.7453	4
476.2296	238
476.7859	8
476.9405	5
477.1227	3
477.2173	4
477.4573	6
477.5646	2
478.1273	5
478.5348	3
478.7049	3
479.9385	3
480.0649	3
480.1885	4
480.382	4
480.6101	4
481.0614	6
481.2704	2
481.5579	5
481.8764	6
482.202	19
482.9478	8
483.2741	17
483.8483	5
484.1183	5
484.7862	2
485.1656	2
485.9908	5
486.2164	7
486.3949	3
487.0692	6
487.2434	4
487.3619	3
487.7957	4
488.075	19
488.2485	11
488.5864	3
488.6654	2
488.8996	3
489.2135	22
489.5091	5
490.2336	1
490.4086	3
490.6308	3
491.1642	3
491.541	3
491.996	1
492.3679	3
492.8738	4
493.2908	3
493.4524	4
494.0099	5
494.2639	6
494.5554	2
494.7268	4
495.0769	10
495.3697	7
495.5688	2
495.8327	3
496.2547	17
496.4079	9
496.5251	6
497.1243	14
497.3353	23
497.7362	10
497.9021	5
498.248	12
498.351	6
498.4788	3
498.6334	6
498.8501	5
499.1204	6
499.3272	6
499.5539	8
499.7134	7
499.8348	5
500.2019	41
500.4031	18
500.701	5
500.838	6
500.9651	3
501.2637	5
501.4585	7
501.813	8
502.1102	4
502.5119	6
502.68	3
502.8459	3
503.0916	4
503.1813	2
503.4764	4
503.689	4
503.9799	3
504.0872	4
504.4389	2
505.6888	4
506.2036	4
506.5948	4
506.7749	1
507.133	6
507.3894	6
507.917	3
508.0787	3
508.1882	5
508.328	4
509.0238	5
509.2618	3
509.4702	4
509.5867	3
509.7772	6
509.8921	3
510.024	18
510.2624	18
510.4147	6
510.6926	2
511.1672	25
511.4458	7
511.6187	7
512.2274	94
512.4756	25
512.7451	4
512.8721	2
513.1979	3
513.3066	4
513.6783	3
513.921	4
514.1305	7
514.2151	4
514.3082	3
514.5079	3
514.855	3
515.0292	6
515.1266	3
515.5569	2
515.8137	2
516.23	4
517.3356	6
517.8788	3
518.1752	3
518.2761	4
518.6021	3
518.9097	3
520.2865	2
520.7769	2
520.9174	3
521.2236	3
521.5469	4
522.1665	3
523.0007	4
523.1694	3
523.2548	2
523.3579	2
523.715	4
523.9896	6
524.2473	21
524.4717	15
524.694	1
525.2347	72
525.8073	4
525.9562	4
526.1948	8
526.3578	9
526.6833	3
526.8951	3
527.236	3
528.1461	6
528.5047	3
529.2602	1
530.5459	4
531.2401	4
531.8819	7
532.0994	6
532.3162	3
532.5358	9
532.6566	4
532.8854	4
533.5181	1
533.8734	3
533.9694	2
534.1085	3
534.2561	3
534.4977	3
534.86	4
535.1319	3
535.3204	4
535.5571	4
536.1779	2
536.3693	6
536.4937	2
536.6554	6
536.9881	6
537.118	4
537.3843	4
537.8604	3
538.0031	5
538.196	6
538.357	4
539.1326	20
539.3318	26
539.4343	14
539.9818	4
540.104	3
540.2538	7
540.417	4
541.2316	3
541.4047	3
541.8159	3
541.9346	9
542.1557	3
542.4807	7
542.6686	5
542.8184	3
543.0643	5
543.2819	2
543.4268	10
543.6805	4
544.0048	4
544.1284	3
544.2747	3
544.4019	7
544.515	4
544.8633	5
545.2972	2
545.4965	3
545.7375	2
545.9735	7
546.0611	3
546.4131	2
546.6604	7
546.8286	6
546.9869	4
547.148	5
547.3975	6
547.6434	13
548.0124	12
548.2272	10
548.5623	9
548.7538	13
549.0648	18
549.2726	14
549.6967	14
550.3412	116
550.7484	19
551.0877	17
551.3528	18
551.5344	12
551.8723	13
552.3063	57
552.481	28
553.3067	187
553.9989	14
554.3372	8
554.5403	11
554.6664	5
554.8448	6
554.9568	9
555.1282	7
555.3982	13
555.7535	13
556.0136	9
556.2188	12
556.4274	13
556.5889	9
556.9329	11
557.1839	10
557.4426	9
557.7895	11
558.0193	7
558.2598	8
558.4388	15
558.5679	7
558.6969	8
558.7977	8
559.2744	24
559.4958	17
559.7101	18
559.9555	17
560.1776	14
560.2848	12
560.4879	18
560.7029	18
560.8031	10
561.1352	23
562.1161	36
562.7346	38
563.621	58
568.2789	999
568.9187	999
569.8287	495
570.5539	292
571.2947	141
572.475	68
573.2236	42
574.0498	31
574.4767	23

NAME: Semi-beta-carotenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)1)C(C)(C)CCC1)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(C(C)(C)CCCC(C)=O)=O)C
INCHI: InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
INCHIKEY: InChIKey=PDBIWYOLPQXSTF-JLTXGRSLSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000026;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1567
12.9709	1
13.9754	3
14.9825	7
17.9955	1
22.9385	2
24.9395	1
25.9621	7
26.9651	47
27.9804	8
28.9762	45
34.9756	1
36.9422	4
37.3854	1
37.9503	16
38.6468	1
38.9582	112
39.9674	14
40.9707	309
41.9577	12
42.9502	573
43.9423	1
44.9501	6
48.9497	2
49.1905	1
49.9475	38
50.9486	62
51.957	24
52.9637	124
53.9679	6
54.6199	1
54.9726	315
55.9772	11
56.5921	1
56.984	35
57.9584	6
58.4383	2
58.9722	13
60.9434	5
61.2116	1
61.5821	2
61.9522	21
62.3167	1
62.9493	66
63.2272	1
63.9579	9
64.9578	87
65.2261	1
65.3822	2
65.9577	21
66.3473	1
66.5749	1
66.9733	139
67.2093	2
67.9787	6
68.1902	1
68.6063	1
68.9776	999
69.5734	1
69.9648	9
70.9588	160
71.8829	2
71.9626	2
72.9795	1
73.9209	12
74.942	25
75.1047	2
75.3434	1
75.5394	1
75.9613	20
76.1739	1
76.4809	2
76.9482	280
77.1737	1
77.274	3
77.3346	1
77.4454	2
77.6788	3
77.9592	60
78.259	3
78.4503	2
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425.1086	7
425.2361	5
425.382	5
425.5602	4
425.6532	1
425.9977	3
426.2422	4
426.4487	7
426.7368	1
427.3724	8
427.667	2
427.8488	1
427.9792	3
428.1835	2
429.0948	4
429.2512	4
429.3753	3
429.5486	4
429.8038	1
429.9307	1
430.2232	5
430.6566	2
430.9478	2
431.3284	14
431.8148	1
431.9713	1
432.254	4
432.3915	2
432.4902	1
432.6615	3
432.9351	1
433.1395	3
433.2495	2
433.4025	2
434.3212	2
434.592	2
434.7112	1
434.7958	1
435.2062	2
436.2837	3
436.7125	1
437.202	2
437.3275	1
437.6181	3
437.8861	2
438.5809	2
438.7086	2
438.813	1
438.9548	2
439.1227	3
439.3117	3
439.627	1
440.099	2
440.3734	13
440.4948	6
440.7128	2
441.2765	81
441.8268	3
442.059	2
442.2248	4
442.4824	4
442.718	2
442.9636	3
443.1125	2
443.3256	2
443.7829	1
444.2226	9
444.5006	4
445.0038	2
445.4661	5
445.9701	1
446.2023	3
446.3428	3
446.462	1
446.6279	2
446.7712	2
446.9166	3
447.0755	1
447.2985	4
447.4094	3
447.6762	6
447.7637	2
448.0193	4
448.3038	2
448.5481	2
449.0522	1
449.3049	1
449.4475	1
450.1437	1
450.3047	1
450.5829	2
450.6909	2
451.2212	1
452.0164	1
452.1866	3
452.3434	4
452.659	1
452.8949	2
453.0835	1
453.3321	3
453.5482	2
453.7431	2
453.8689	1
454.0673	2
454.2029	4
454.3654	5
454.5504	3
454.7503	4
455.4002	39
455.5959	17
455.9912	4
456.1393	2
456.4515	4
456.7427	3
456.9767	3
457.3031	7
457.4709	1
457.6387	3
457.8029	4
458.0201	2
458.3486	5
458.4706	2
458.5919	2
458.7265	2
458.9987	2
459.2186	6
459.3547	5
459.5662	4
459.825	1
459.9836	2
460.2474	2
460.4723	2
460.779	1
461.138	3
461.382	6
461.5851	3
461.7233	2
462.0166	2
462.2663	6
462.4532	6
462.6746	3
462.9052	3
463.3926	2
463.7093	2
463.8017	1
463.9999	2
464.1332	2
464.2425	1
465.2202	2
465.4459	2
465.5848	1
466.2402	2
466.413	1
466.5457	2
466.655	3
466.8652	2
467.0487	1
467.3323	3
467.4938	3
467.6173	1
467.8826	2
468.0555	2
468.3475	5
468.6157	2
468.9903	3
469.3396	8
469.5336	2
469.7256	1
470.1857	3
470.5335	3
470.8066	4
471.1136	1
471.3127	2
471.626	4
471.7714	2
471.8899	1
472.2061	3
472.372	1
472.8329	1
473.4469	5
473.6234	1
473.8358	3
473.9784	1
474.2339	3
474.4005	3
474.7683	2
475.2554	4
475.537	6
476.3581	132
476.7668	7
476.9666	3
477.2173	5
477.4573	3
477.5978	1
478.0095	1
478.1655	1
478.5609	1
478.8278	2
479.2112	1
480.0798	3
480.2161	1
480.3262	2
480.6433	1
480.8538	1
481.1031	1
481.411	1
481.6546	3
481.8142	1
482.3616	13
482.5021	12
482.6618	5
482.8094	2
483.017	3
483.368	17
483.495	5
483.7094	2
483.9138	2
484.1282	3
484.3496	7
484.6649	1
484.8299	1
485.4301	4
485.8321	1
486.2595	3
486.7638	1
487.2688	3
487.4056	2
487.9092	4
488.3459	14
488.6964	2
488.9427	1
489.1522	9
489.4287	11
489.5881	5
489.7934	3
490.2865	1
490.506	2
491.2467	1
492.6388	1
493.9372	2
494.1192	2
494.4093	2
494.7029	1
495.3831	5
495.5356	2
495.9964	1
496.283	4
496.4792	1
496.7629	2
497.4031	12
497.5936	6
497.7052	6
498.0143	1
498.2719	4
498.4872	2
498.7844	3
499.1508	4
499.3244	4
499.4444	1
500.2668	1
500.3657	2
500.5775	1
501.7155	1
501.8207	2
502.5854	2
504.3767	1
505.044	2
505.9105	1
506.1203	2
507.174	3
507.5525	2
507.6761	1
508.126	1
508.3266	3
508.523	4
508.6339	1
509.266	2
509.5196	4
510.2722	8
510.5649	6
510.6954	4
511.3499	8
511.5255	3
511.6426	2
511.8147	2
511.9678	2
512.1885	5
512.4911	3
512.6005	2
513.1126	1
513.4702	1
514.0635	1
514.256	2
516.3394	2
516.9313	1
517.6368	2
519.2745	1
519.7692	1
520.2222	3
520.4058	2
521.0479	4
521.369	3
521.9492	2
522.1122	2
522.4037	3
522.5822	6
522.8469	2
523.4165	4
523.5506	2
523.8019	2
524.2966	12
524.4957	6
524.7505	4
525.402	53
525.7479	7
525.8835	2
526.1002	1
526.3049	5
526.415	3
526.5336	3
526.8104	2
527.1104	1
527.4083	2
527.7712	1
528.2167	1
528.5873	2
529.1063	2
529.2834	2
529.623	1
529.9429	2
530.1957	1
530.3411	1
531.5875	3
532.2703	2
532.6686	2
532.8437	2
533.0923	2
533.795	1
534.1445	3
534.706	2
534.8246	2
534.9652	2
535.3516	5
535.5126	4
535.6178	3
535.7146	2
536.1271	2
536.2966	4
536.4604	5
536.553	2
536.8539	2
537.1216	2
537.4783	11
537.7354	1
538.0702	2
538.309	7
538.4764	6
538.7116	4
539.0147	3
539.4294	11
539.7303	7
539.9465	2
540.3909	5
540.595	3
540.6769	1
540.8211	1
541.1362	2
541.4414	2
541.6307	1
541.7897	3
542.0907	2
542.1946	1
542.5195	2
542.7047	3
542.9039	4
543.0262	1
543.2064	2
543.3378	1
543.525	3
543.72	1
544.1963	2
544.4132	2
544.7255	4
544.9778	3
545.2096	3
545.4739	2
545.6025	2
545.7396	3
546.0427	4
546.2562	7
546.5353	3
546.7954	2
546.9636	7
547.3827	6
547.548	5
547.8201	8
548.0598	2
548.2562	4
548.5735	6
548.845	10
549.1135	5
549.334	7
549.5786	8
549.8507	8
550.5724	59
550.783	29
550.9202	13
551.5429	16
552.5128	24
553.5421	231
554.3626	13
554.7264	8
554.899	10
555.2057	5
555.4863	6
555.8641	5
555.9713	2
556.4747	5
556.9414	8
557.0789	3
557.2537	2
557.4504	4
557.6915	6
557.9235	6
558.1005	2
558.3634	7
558.539	3
558.692	4
558.9148	3
559.0558	5
559.2729	9
559.4013	5
559.6234	6
559.9894	7
560.454	10
560.8002	10
560.9532	8
561.2699	9
561.6521	11
561.8911	9
562.3714	14
562.8128	18
568.3558	999
569.0386	570
569.8167	266
570.6689	133
571.7222	55
572.3452	51
573.1974	27
573.6864	18
574.1478	15
574.6573	14

NAME: beta-Carotene-5,6-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)3)C(C)(C)CCC3)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(C21C)(C(CCC2)(C)C)O1)C)C)C
INCHI: InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m1/s1
INCHIKEY: InChIKey=RVCRIPILOFSMFG-ASSOPURVSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000027; CAS 1923-89-3; CHEBI 27793; KEGG C08587; LIPIDBANK VCA1172; NIKKAJI J146.766B; PUBCHEM 10780;
Comment: PrecursorMz=552.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 590
14.0181	1
15.0178	3
25.0096	1
26.013	6
27.0201	41
28.0312	5
29.0344	39
31.0272	1
36.0141	1
37.0038	5
38.0164	10
39.0195	109
40.0331	16
41.0358	300
42.039	7
42.5817	1
43.0224	430
44.0372	2
45.0262	3
49.0093	2
49.2204	1
50.017	32
51.0206	77
52.0277	28
53.036	141
54.044	8
55.0483	431
56.0623	11
57.0619	47
58.0548	3
59.0407	6
61.0188	3
62.027	18
63.0347	61
63.6967	1
64.0349	17
65.0414	119
65.6484	1
66.0447	28
67.0519	196
68.0582	9
69.0645	806
70.0552	5
70.4892	1
71.0432	85
72.0092	1
72.9953	1
74.0125	19
75.0293	29
76.0212	17
76.2871	3
77.037	365
78.0472	83
79.0467	376
80.0578	51
81.0619	405
82.0587	14
83.0719	102
83.6496	1
84.0753	2
84.2845	1
85.0599	37
86.0281	6
87.0352	13
88.0472	7
89.0529	36
89.417	4
90.0596	18
91.0636	754
92.0749	71
93.077	519
94.0793	33
94.4972	2
95.0824	506
96.0824	13
96.3501	2
97.1025	33
98.0433	3
99.0519	8
100.0391	3
101.0567	10
102.0659	42
103.0717	142
103.4605	4
104.0729	63
105.0863	999
106.0945	102
107.1003	507
108.0842	54
109.1012	322
110.0673	8
111.1021	31
112.0131	2
113.0895	30
114.0815	15
115.0657	419
116.0646	146
117.073	407
118.0788	90
119.0834	912
120.0801	94
121.0941	395
122.0922	49
123.0929	193
124.0519	5
125.0955	13
126.0529	20
127.0615	162
128.055	470
129.0633	557
130.0714	222
131.0753	571
132.0872	113
133.0867	519
134.09	53
135.0811	234
136.0704	23
136.496	2
137.1059	62
138.0633	8
139.0723	102
140.0946	29
141.0673	407
142.0725	351
143.0801	676
144.0846	208
145.0928	683
146.0883	78
146.4906	4
147.1067	244
148.1026	29
149.105	195
150.0792	19
151.1097	54
152.0857	172
153.0833	243
154.0887	122
155.0964	454
156.1091	293
157.1171	647
158.119	129
159.1314	446
160.1447	52
161.142	181
162.1331	22
163.132	67
164.1372	75
165.1264	553
166.1178	137
167.1268	329
168.1221	138
169.1307	426
170.1386	165
171.1431	406
172.1482	71
173.1498	247
174.1339	27
175.1579	142
176.1123	33
177.1433	188
178.1018	198
179.1074	301
180.1136	130
181.1119	350
182.118	138
183.1232	392
184.1277	88
185.1285	238
186.1369	44
187.1432	126
188.1245	24
189.105	127
190.0973	49
191.1143	206
192.1135	151
193.1103	282
194.1063	124
195.1184	350
196.1183	114
197.1301	309
198.1125	57
199.141	144
200.1387	37
201.1611	109
202.1041	91
203.129	159
204.1215	57
205.1445	343
206.1223	99
207.1276	220
208.1363	103
209.1412	239
210.158	58
211.1696	166
212.1716	32
213.174	77
214.1654	17
214.517	5
215.1428	112
216.125	45
217.1492	134
218.1668	65
219.1574	139
220.1499	63
221.1686	160
222.1677	53
223.1945	148
224.1901	35
225.2062	90
226.1996	36
227.1816	69
228.1705	34
229.1583	81
230.1566	34
231.187	116
232.1659	47
233.174	108
233.6602	6
234.1839	38
235.1869	103
236.1976	31
237.1898	85
238.204	25
239.1868	85
240.1916	27
241.1852	81
242.1935	30
243.2008	80
244.1838	31
245.1903	66
246.1942	38
247.1927	88
248.1827	23
249.2079	75
250.2088	21
251.2041	66
252.2025	34
253.2227	77
254.236	22
255.2176	70
256.2082	30
257.1991	62
258.2441	32
259.2094	58
260.2492	21
261.2078	58
262.2016	17
262.6906	2
263.2234	55
263.6499	4
264.2396	19
265.2342	60
266.2408	24
267.2491	75
268.2212	24
269.2242	65
270.2407	33
271.2439	64
272.2284	16
273.2292	37
274.2667	10
274.6237	2
275.2374	45
275.682	8
276.2506	31
277.2626	39
278.2662	15
279.2641	35
280.2477	19
281.2621	62
282.2784	31
283.2539	74
284.2355	17
285.2451	28
286.2741	10
287.2491	23
288.2374	7
289.2581	32
290.2293	9
291.2768	35
292.2616	10
293.254	33
294.232	14
295.2438	38
296.2587	27
297.2534	24
298.2483	7
299.2581	15
300.2007	7
301.2562	20
302.2314	9
303.2332	25
304.2338	9
305.2565	23
306.2442	7
307.2409	27
308.2599	10
309.2599	54
310.1824	7
311.224	9
312.2818	5
313.2797	14
313.723	2
314.2176	8
315.2364	16
316.2481	6
317.2834	24
318.2867	6
319.3004	31
320.279	11
321.2549	37
322.297	18
323.2923	9
324.2701	3
325.2849	8
326.2837	3
326.6588	1
327.3062	11
327.6461	2
328.3092	6
329.277	18
330.245	6
331.2896	20
332.3079	11
333.3175	28
334.3302	16
335.3181	45
336.2974	260
337.2694	15
337.8224	1
338.3313	4
338.8035	1
339.2581	6
340.2997	5
340.6278	1
341.2885	9
342.251	5
343.2976	14
344.2766	8
345.3205	23
346.3189	11
347.3131	31
348.3192	13
349.3224	67
350.3318	3
350.5691	1
351.2941	7
351.807	1
352.3111	2
353.2678	7
353.7986	1
354.3795	4
354.6699	2
355.3079	9
356.2936	4
357.3267	18
358.3333	11
359.3135	17
360.3588	31
361.3275	26
362.3288	28
362.7182	2
363.3495	10
364.323	3
365.3409	6
366.3929	7
367.3447	9
367.7107	2
368.2996	3
368.6273	2
369.3746	8
370.3741	3
371.3029	14
372.3557	19
373.3098	27
374.4086	9
375.3409	30
376.319	7
376.8058	1
377.3886	5
378.3803	1
378.6267	1
379.341	5
380.4436	6
381.3573	7
381.7928	1
382.3538	5
383.3387	7
383.8835	1
384.3886	3
385.3722	10
386.381	43
387.3825	32
388.393	143
389.414	5
389.8336	2
390.4912	4
391.372	9
391.7888	1
392.3741	3
393.4133	8
394.3831	5
395.3752	5
396.4073	3
397.3538	8
397.9084	2
398.4216	6
398.6967	2
399.3564	12
400.3882	5
401.3905	19
402.4047	8
403.4043	10
404.3788	3
405.4746	6
406.4169	75
407.3711	6
408.4967	4
409.3876	10
410.3908	5
411.2641	5
412.4168	16
412.8986	3
413.4514	16
414.4269	6
415.3907	20
416.4123	38
417.3648	6
418.186	1
419.3351	8
419.6719	2
420.0796	1
420.4016	2
420.898	2
421.3663	3
421.7445	1
422.3207	3
423.3476	4
424.3318	6
424.8505	2
425.3914	16
426.4467	5
426.8251	2
427.4178	7
428.3477	4
429.418	14
430.3569	10
431.287	6
432.4108	12
432.8146	1
433.3854	6
434.1678	2
435.1648	3
435.8364	3
436.6234	3
437.3882	7
438.3736	4
439.439	23
440.3284	7
441.459	14
442.726	13
443.7133	9
445.4424	20
446.4136	8
446.9274	1
447.4205	2
447.8781	2
448.2853	1
448.882	2
449.4078	6
449.9943	2
450.4637	1
450.8975	1
451.4284	5
452.5034	5
453.475	11
457.3948	31
458.4615	28
459.4365	95
460.456	185
461.3587	7
462.0468	3
463.1716	1
463.7695	1
464.4829	2
465.4717	6
465.756	2
466.4828	6
466.7493	2
467.4643	23
468.4045	6
468.9804	2
469.2381	2
470.4804	8
471.5659	12
472.4634	542
473.4838	18
474.023	5
474.4999	1
474.8865	2
475.5013	1
476.5071	2
477.5234	2
477.9618	2
478.4944	1
478.9619	1
479.5167	5
480.5199	2
481.5172	5
482.4657	9
483.5016	5
483.9649	2
484.5051	3
484.9461	1
485.4094	1
486.2353	1
486.9962	1
487.3307	1
487.7348	1
488.3003	1
488.7859	2
489.4566	2
489.9111	1
490.4248	2
491.2644	1
491.5368	1
492.5259	3
492.908	1
493.5344	6
494.4556	13
494.9073	1
495.4923	5
495.8196	1
496.4683	5
497.44	5
498.4177	2
499.0399	2
499.705	2
500.7747	2
501.6444	3
502.28	2
503.1409	3
503.7084	3
504.4314	5
505.4218	4
506.4005	3
507.5167	10
508.5487	21
509.5068	27
510.4768	16
511.2739	2
511.6924	3
512.0251	2
512.7231	2
513.2541	3
513.8886	3
515.489	4
516.5969	5
518.1975	5
518.9091	8
519.4847	16
520.0691	8
520.76	6
521.5206	17
522.4572	23
523.5316	36
524.4949	96
525.3296	4
526.154	2
527.1426	3
528.0722	2
529.3837	10
534.5743	140
535.4435	32
536.4919	69
537.5449	616
538.5726	15
552.4525	999
555.1271	194
556.1731	78
558.0329	28
558.9237	17
560.2111	9
561.5074	5
563.7229	4
564.3845	4
565.0357	3
565.4161	2
566.4819	3
567.4529	2

NAME: beta-Carotene-5,6,5'6'-diepoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(=CC=CC(=CC=CC=C(C=CC=C(C=CC(C43C)(C(CCC4)(C)C)O3)C)C)C)C)=CC(C21C)(C(CCC2)(C)C)O1
INCHI: InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-29-39-35(5,6)25-15-27-37(39,9)41-39)17-11-12-18-32(2)20-14-22-34(4)24-30-40-36(7,8)26-16-28-38(40,10)42-40/h11-14,17-24,29-30H,15-16,25-28H2,1-10H3/b12-11+,19-13+,20-14+,29-23+,30-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,39+,40+/m1/s1
INCHIKEY: InChIKey=JMZDCQZKLCHTFI-HPLZOGFXSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000028;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 621
9.247	1
11.9535	1
13.0086	1
14.0161	2
15.0231	6
22.9833	1
24.9766	1
26.0134	9
27.0199	62
28.0312	6
29.0347	47
31.0102	1
36.0102	1
37.0026	5
38.009	18
39.016	125
40.0275	15
41.0323	321
42.0271	10
43.0136	918
44.0083	3
45.024	10
49.0004	2
50.0118	35
51.0159	81
52.0235	32
53.0289	147
54.0466	7
55.0402	391
55.5298	1
56.0537	10
57.0459	47
58.0383	5
59.0423	14
60.0218	1
61.0162	5
62.0104	18
63.0202	67
63.4955	1
64.0202	16
64.2746	1
65.0313	120
65.4545	1
66.0429	24
67.0417	204
68.0587	8
68.4916	1
69.0554	923
70.0449	11
70.5354	1
71.0353	192
72.0438	2
73.0214	3
73.1951	1
74.0108	19
75.0403	28
76.0102	16
77.0275	367
78.0331	75
79.038	377
80.0445	46
80.4669	1
81.0477	362
82.0335	19
82.5086	1
83.051	97
84.046	4
84.3315	1
85.0474	96
86.0286	7
87.021	20
88.0376	6
89.0388	44
90.0629	20
91.0497	789
92.0618	78
93.0659	512
94.072	30
95.0681	474
96.043	14
96.3468	1
97.0732	45
97.621	1
98.0521	9
98.5932	1
99.0565	11
100.0393	3
101.0266	16
101.3426	3
102.0592	47
103.0634	151
104.063	69
105.0736	999
106.0768	98
107.0821	487
108.0749	58
109.0907	540
109.5872	2
110.0749	13
111.0953	67
112.0881	2
113.0771	60
113.5475	5
114.0529	18
115.0544	475
116.0533	169
117.0644	399
118.0529	83
119.0724	847
120.0664	78
121.0712	418
122.0599	69
123.0689	254
124.0493	8
124.5394	1
125.0868	40
126.0427	28
127.0501	196
128.052	543
129.0525	591
130.0596	234
131.0598	576
132.0584	110
133.0705	521
134.066	54
135.0667	385
136.0577	45
137.0637	61
137.6098	1
138.0624	12
139.0636	164
140.0908	35
141.0512	450
142.057	452
143.0624	704
144.0675	242
145.0777	751
146.0764	90
147.0817	266
148.0726	38
149.0881	255
150.0878	34
151.0689	65
152.0649	192
153.0744	264
154.0876	141
155.0834	454
156.0899	295
157.0959	772
158.1056	145
159.1091	509
160.1148	50
161.1143	208
162.0934	30
163.1171	122
164.1317	96
165.1117	656
166.101	152
167.1094	310
168.1256	147
169.1169	465
170.123	188
171.1284	454
172.1247	76
173.1316	229
174.125	38
174.5339	4
175.1304	108
176.0825	50
177.1319	226
178.0939	217
179.0991	334
180.0993	141
181.1031	354
182.1031	136
183.1067	385
184.1138	92
185.1171	267
186.1126	57
187.1086	124
188.0823	31
189.1009	142
190.0844	65
191.1013	260
192.0988	170
193.0969	288
194.1012	138
195.1033	341
196.1087	103
197.1089	301
198.1069	58
199.1226	176
199.6025	7
200.1172	38
201.1167	81
202.0835	107
203.1027	146
204.1138	57
205.1197	396
206.1087	102
207.114	224
208.1156	93
209.1234	255
210.1229	53
211.1288	190
212.1598	38
213.1404	108
214.1274	26
215.1191	149
216.1229	55
217.1416	185
218.139	92
219.134	143
220.1439	74
221.1498	158
222.1533	55
223.1616	137
224.163	30
224.5946	6
225.175	103
226.1335	45
227.158	67
228.1405	42
229.16	93
230.1789	50
231.1822	131
232.1624	51
233.165	113
234.165	40
235.1668	110
236.1748	34
237.1818	88
238.1789	29
239.1719	79
240.1829	38
241.1723	75
242.1605	30
242.6408	2
243.1769	86
244.1702	35
245.1668	65
246.1916	33
247.1654	78
248.2012	25
249.2006	77
250.1797	28
251.1886	60
252.1786	27
253.1984	69
254.1847	22
254.5316	2
255.19	82
256.1809	30
257.2	67
258.2018	45
259.1921	58
260.1886	25
261.206	61
262.2075	14
262.6479	2
263.2063	59
264.2276	20
265.2137	61
266.1486	15
267.1825	48
268.196	22
269.2216	66
270.221	50
271.2295	94
272.2086	16
272.5994	4
273.1907	39
274.213	13
275.2236	38
276.1977	17
276.6376	3
277.2281	51
278.179	14
279.2336	35
280.2515	19
281.2327	52
282.2467	25
283.2328	122
284.2251	26
285.2369	41
286.2652	12
287.2345	26
288.2544	9
289.2303	31
290.2077	11
291.2445	33
292.2135	9
293.2508	35
294.2277	13
295.2225	43
295.7185	3
296.2427	27
297.2173	55
298.2439	16
298.5862	3
299.2115	19
300.2311	7
301.2361	22
301.7002	2
302.2236	9
303.2261	27
304.2051	6
304.5834	1
305.2466	28
305.668	2
306.2141	9
307.2575	30
308.2447	11
309.2366	61
310.2287	11
311.2016	15
311.7171	2
312.2624	6
313.2269	13
314.2256	5
314.6196	2
315.2276	14
316.3116	6
317.2544	19
318.2391	10
318.7583	3
319.2776	26
320.2537	11
321.2494	24
322.2452	11
323.2413	14
324.2985	10
324.6381	2
325.2339	9
325.8118	1
326.3124	7
327.2808	11
328.2405	3
329.2436	14
330.2304	5
330.6985	1
331.289	17
332.2731	8
333.2495	17
334.2885	11
334.5699	4
335.2667	35
336.2808	247
337.2727	28
338.2871	9
339.2794	6
339.6891	2
340.3344	4
341.2912	7
341.6847	2
342.263	5
343.244	11
344.2594	4
345.3003	15
345.6806	1
346.316	7
347.308	19
347.7497	2
348.2808	10
349.2761	65
350.2955	12
351.3194	44
352.1047	2
352.5317	2
353.2977	6
354.1339	2
354.5103	2
355.2914	6
355.9023	3
356.3654	5
356.7195	1
357.2439	6
357.8296	1
358.39	3
359.2784	12
359.6398	2
360.27	13
361.305	47
362.3282	23
363.3172	41
364.3437	4
365.3151	8
366.3493	3
366.6781	2
367.2791	6
367.7843	4
368.2852	4
369.3228	7
370.3083	6
371.3342	10
372.2751	4
373.3123	23
374.3343	12
375.325	29
376.2635	10
376.7268	1
377.359	13
378.2843	8
379.2665	6
379.6911	1
380.3176	3
380.9038	1
381.324	5
382.4038	2
383.3776	10
383.8607	2
384.3065	3
385.3164	6
386.3294	4
387.3665	10
388.3258	5
389.3347	23
389.944	3
390.2643	5
391.242	9
391.7047	1
392.3994	5
393.2665	3
393.939	2
394.4062	4
395.3095	5
396.3162	7
396.7297	1
397.3724	6
398.2505	2
398.6341	1
399.3219	8
399.6157	2
400.3441	6
401.3333	11
401.8295	2
402.3617	24
403.3646	41
404.3842	35
405.3374	8
406.0586	4
406.2561	2
407.377	4
408.3723	7
409.3991	8
410.3601	14
411.3242	7
412.4397	5
413.4011	9
414.2861	7
415.339	6
416.3441	10
416.7096	2
417.3613	11
417.8527	1
418.2827	7
418.5718	2
419.3434	15
419.8619	2
420.2995	2
420.5857	2
421.3827	6
422.3452	46
423.3587	7
424.4951	3
425.455	9
426.2307	3
426.4853	4
427.3689	9
428.3425	11
429.3132	17
430.3184	5
430.693	2
431.3207	8
432.3726	19
433.3257	3
433.6134	1
434.1469	1
434.574	3
435.3879	3
435.8885	1
436.6035	3
437.3321	2
437.6964	2
438.4699	5
439.3456	7
440.4237	6
441.3249	22
441.9098	2
442.3447	5
442.6267	2
442.9507	3
443.3286	4
443.9301	3
444.3321	8
445.4152	33
446.4113	3
446.8329	2
447.3881	5
447.7542	1
448.3544	6
449.3403	9
450.1957	2
451.2238	4
451.9142	2
452.4921	3
453.2216	6
454.4166	7
454.7664	7
455.382	55
456.4021	9
457.381	17
458.33	8
458.9297	6
459.4455	10
459.8398	4
460.51	5
461.2913	7
462.3515	12
463.3894	3
464.5443	4
465.4533	6
466.3714	4
466.9684	5
467.498	9
468.4252	9
471.8916	23
473.5876	23
475.4159	48
476.4202	54
477.3961	3
477.9681	2
478.5898	2
479.2744	4
479.8991	1
480.3361	2
481.3633	7
481.5811	3
482.3636	10
482.8336	2
483.4328	54
484.3327	6
484.7272	3
485.5551	4
487.4243	9
488.4234	407
489.3806	15
490.1474	2
490.524	2
491.5984	2
492.2362	1
492.6444	1
493.3287	3
494.1452	2
494.5954	3
495.4179	6
495.7032	3
496.3681	3
497.3333	8
497.6141	3
497.9338	2
498.4127	8
498.9052	1
499.4246	4
499.9531	1
500.4561	3
501.0927	2
501.4787	1
502.3061	1
502.8226	1
503.4308	4
505.3833	2
506.3716	2
506.8537	1
507.4351	4
508.5647	3
509.5006	11
510.457	18
511.4941	8
512.4009	10
512.7052	5
513.4517	6
514.1862	5
515.4753	3
516.2459	4
517.5698	5
518.6223	5
519.3751	4
519.9974	3
520.5567	4
521.431	5
521.7219	3
522.4268	4
523.4121	8
524.4711	23
525.443	111
526.4	10
527.2731	5
528.3503	5
529.5535	8
530.5182	7
532.3714	8
533.5179	6
534.2982	9
535.4359	35
537.1919	20
538.4302	31
539.5081	81
540.5123	95
541.826	7
543.9445	10
546.248	16
550.4742	240
551.5331	46
552.4764	36
553.5302	550
554.7523	13
568.3694	999
571.7999	108
573.0995	34
574.704	17

NAME: beta-Carotene-5,6,5'8'-diepoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(C)=CC=CC=C(C)C=CC=C(C)C(C=4)OC(C43)(CCCC(C)(C)3)C)C=C(C=CC(C21C)(C(CCC2)(C)C)O1)C
INCHI: InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22+/t34?,38-,39-,40+/m1/s1
INCHIKEY: InChIKey=HSOIPJLINDKQOV-FOTQGIOVSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000029;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 669
14.0105	1
15.0195	4
22.98	3
26.0081	6
27.0181	34
28.0229	5
29.0337	36
31.0424	1
35.0072	2
35.9195	1
37.0046	3
38.0069	8
39.0191	86
40.0285	14
41.0344	208
42.0324	6
43.0157	533
44.0317	4
45.0272	4
48.985	1
50.014	18
51.0147	52
52.0257	24
53.0334	105
54.0409	6
55.0402	308
56.0503	10
57.0459	34
58.0487	2
59.0388	9
60.0172	2
61.0326	3
62.0198	12
63.025	47
64.0249	12
64.6551	1
65.0384	92
65.489	1
66.0489	24
67.0441	150
67.5078	1
68.0395	14
69.0554	599
70.0412	14
70.5027	1
71.0389	82
72.0206	1
73.0226	1
74.0194	11
75.0366	23
76.0102	12
77.0275	279
78.0356	62
79.0454	289
80.0595	56
81.0527	263
82.0386	15
83.0611	96
84.0498	5
85.05	38
86.0413	6
87.0249	8
88.0491	4
89.0478	37
90.004	14
91.0548	617
92.0644	69
93.0711	449
94.0733	36
95.0656	552
95.7187	1
96.0599	23
97.0693	35
97.4804	1
98.0495	5
99.0317	8
99.5686	1
99.9909	2
100.4712	3
101.1	9
102.0749	31
103.0687	115
104.0603	60
105.0789	740
105.651	2
106.086	88
107.0874	425
108.0816	89
108.5388	3
109.0893	332
110.0696	11
111.0833	41
111.6855	1
112.0614	2
112.2642	1
113.0557	22
113.4806	4
114.0891	12
115.0544	306
116.0667	109
117.0658	293
118.0583	71
118.4069	5
119.0737	623
120.0853	82
121.0807	437
121.6445	4
122.0707	101
123.0797	253
124.0534	15
125.061	26
125.4307	4
126.0413	18
127.0501	120
128.0588	363
129.0579	431
130.0582	170
131.0666	434
132.0666	102
133.0705	369
133.5427	6
134.0632	67
135.0667	462
136.0729	79
137.0802	68
137.5546	2
138.1024	9
138.4835	4
139.065	86
139.5404	3
140.0438	22
140.3135	9
141.0596	307
142.0639	281
143.0652	477
144.0689	180
145.0749	551
145.595	9
146.0778	87
147.0844	260
148.0698	53
149.0895	554
150.0767	47
150.4972	3
151.0983	56
152.0719	137
153.0758	189
154.0735	91
154.4493	6
155.0848	333
156.1012	214
157.103	485
158.0972	106
159.1119	369
160.1063	56
161.1213	206
162.1174	48
163.1199	155
164.1246	170
165.1273	849
166.1038	127
167.1122	242
168.1214	108
169.1155	302
170.1301	125
171.1313	309
172.1176	87
173.1259	193
174.1236	46
174.6148	3
175.1418	124
176.1152	45
177.1319	357
178.0882	147
178.5523	5
179.1034	232
179.5308	6
180.1022	90
180.5284	5
181.1031	234
181.4982	7
182.1146	120
183.1153	272
184.1152	88
185.1071	203
185.6405	4
186.1254	67
187.1286	113
188.1066	24
189.1038	131
190.0915	52
191.1243	351
192.1175	185
193.1026	195
194.0897	103
195.109	222
196.113	97
197.1161	209
198.1227	63
199.1283	147
200.0999	41
200.5787	5
201.121	83
201.5553	7
202.0893	73
203.1071	159
204.1182	57
205.1356	712
206.1188	110
207.1126	144
208.1156	60
209.119	169
210.12	56
211.1317	143
212.1569	52
213.1535	101
214.1172	26
214.4076	6
215.1322	114
216.1272	44
216.5399	8
217.146	154
218.1638	133
218.6103	6
219.1587	110
219.6214	3
220.1628	51
221.1542	114
222.1737	43
223.1601	111
224.1747	38
225.1823	81
226.17	33
227.1828	73
228.1654	43
229.1834	81
230.1804	36
231.1822	182
232.161	33
232.5681	3
233.1839	80
234.1767	32
235.1551	70
236.1573	29
237.1672	75
238.1833	35
239.1719	78
240.2209	59
241.1781	99
241.6158	8
242.1751	25
243.1798	69
244.1717	31
245.161	57
246.1872	33
247.1742	62
248.1703	35
249.1829	62
250.1592	19
251.1945	65
252.2051	39
253.2043	59
254.1333	14
255.2135	112
256.2133	44
257.1985	64
258.2239	64
259.195	37
260.1739	19
260.6067	1
261.1869	33
261.5241	7
262.2149	14
263.2004	38
264.201	22
264.6373	2
265.2108	49
266.2223	25
267.2134	63
267.7519	3
268.2034	40
268.6342	4
269.2334	84
270.2224	56
271.2427	133
272.2484	16
272.6245	3
273.207	22
274.1657	8
274.6098	2
275.2384	31
275.752	1
276.2302	20
277.234	50
278.2115	12
278.6369	2
279.2469	37
280.216	15
281.2519	70
282.2526	50
283.2624	171
284.2621	32
285.2532	26
286.2312	9
286.6159	3
287.2168	28
287.7082	1
288.2322	6
289.2716	23
290.2713	9
291.2445	40
292.249	12
293.2434	33
294.244	13
294.6185	4
295.2491	70
295.7052	3
296.2723	47
297.2676	51
298.2661	11
299.207	17
300.1822	6
300.4786	3
301.2421	23
302.2014	7
303.2513	28
304.2036	14
304.6294	1
305.2347	30
306.1978	14
307.2501	31
308.2388	18
309.2381	122
310.2287	15
311.2477	25
312.1956	5
312.8836	4
313.2298	9
314.0265	3
315.2663	15
315.7539	1
316.2387	6
317.2723	20
318.2763	17
319.2835	37
320.2716	21
321.2509	58
322.2795	13
323.2398	17
324.2985	42
325.3113	9
325.6465	3
326.1574	5
327.2391	11
327.9022	1
328.2941	5
329.2093	11
330.2632	12
330.6523	2
331.2785	19
332.2314	10
332.541	3
333.2643	27
334.293	19
335.2876	67
336.2942	625
337.2891	42
338.2678	8
338.6864	1
339.3077	10
340.3076	3
341.2718	7
341.716	2
342.2869	5
343.3051	13
344.3146	9
345.2735	15
346.3026	15
347.3289	39
348.2689	27
349.294	122
350.2686	23
351.2776	12
352.239	6
353.2887	6
354.2056	4
354.6447	3
355.3123	22
356.222	5
356.6552	2
357.3306	14
358.3391	8
359.3322	20
360.3133	13
361.3229	51
362.3223	27
362.7525	3
363.3023	55
363.8506	2
364.3527	4
364.7517	2
365.2418	4
365.7813	1
366.2387	5
366.6677	3
367.3448	8
368.2807	13
369.0806	5
369.6653	1
370.3965	5
371.3447	12
372.3364	7
372.7192	1
373.3228	22
373.8113	2
374.3313	26
375.325	58
376.3352	49
377.3814	9
378.1602	5
378.7791	3
379.3996	8
380.2877	6
380.8754	2
381.345	5
382.2094	5
382.4547	3
383.2968	7
383.8622	1
384.3619	6
384.899	2
385.4196	9
386.3234	8
386.7439	2
387.3904	29
388.4096	17
389.3437	59
390.2464	5
390.5952	4
391.4202	7
392.1134	4
392.4129	2
393.4462	12
393.8192	3
394.2939	5
394.6624	3
395.3889	20
396.3641	6
397.3185	9
397.6616	2
398.3119	5
398.6551	1
399.3849	9
400.3485	6
401.3618	27
402.3691	67
403.3796	150
404.3902	100
404.9409	5
405.8192	2
406.1484	3
406.4926	3
407.4054	7
408.3917	19
408.9261	1
409.411	4
410.405	34
411.3123	4
412.4143	3
413.3846	12
414.1169	4
414.4808	6
414.7594	2
415.3885	12
415.8528	1
416.3321	9
416.5883	4
417.3672	28
418.3321	6
419.2655	5
419.5652	3
420.4793	3
421.4156	12
422.3796	145
423.3976	5
424.3364	4
425.3052	8
425.9297	2
426.4494	6
427.3585	10
428.362	8
428.7874	1
429.3357	15
430.3214	8
430.5177	4
431.3732	22
432.3561	69
433.3316	6
433.8052	1
434.3372	6
434.664	2
435.3684	7
436.1194	3
437.2286	5
437.6334	1
438.2915	7
440.3412	9
441.3159	12
442.2922	5
442.9041	1
443.3331	4
443.8371	1
444.4236	5
445.3642	18
446.3933	5
447.3311	9
447.8397	2
448.4294	16
449.3883	44
449.906	3
450.4883	3
450.9431	2
451.4924	4
452.3976	6
453.2697	6
454.2425	6
455.3835	22
456.2627	8
457.3735	30
459.4409	28
460.2252	15
461.4518	19
462.3965	22
462.869	3
463.4389	5
464.1273	3
464.5848	3
465.4383	3
466.1718	5
466.4899	6
467.4335	5
468.5092	9
472.7576	79
475.2718	162
476.4307	122
476.9967	12
477.7834	7
478.4081	3
478.9846	2
479.5733	2
480.3932	2
480.8857	2
481.4564	6
482.0436	1
482.5228	8
483.4673	12
483.9188	3
484.4527	5
485.0047	2
485.2507	1
486.4027	20
487.4708	21
488.455	999
489.4437	24
490.1939	3
490.662	4
491.1077	3
491.3583	4
491.7079	2
492.5648	1
493.3077	2
493.5869	2
494.1046	3
494.4273	2
494.9226	2
495.412	9
496.3756	4
496.6909	3
497.512	6
498.4022	9
499.321	5
499.5042	3
499.9156	2
500.4982	6
501.3075	3
501.8451	1
502.213	1
503.123	1
503.4428	2
503.8453	1
504.4311	1
504.8711	2
505.2992	2
505.5425	1
506.2079	1
507.3314	6
507.5492	3
507.7505	1
508.2943	2
508.5136	3
509.5021	9
510.466	10
511.4597	8
512.356	5
512.6482	4
513.2388	5
513.5026	3
513.7469	3
514.6313	5
515.276	5
515.6852	2
516.21	4
516.8021	3
517.2639	1
518.0091	1
518.4874	2
518.9642	1
519.2836	3
519.6255	5
520.0604	2
520.5447	5
521.1041	1
521.5854	2
522.3638	2
522.9007	3
523.5576	14
524.426	19
525.4745	36
526.4421	22
526.8111	5
527.4276	7
527.6091	3
528.0712	1
528.4838	3
529.1454	5
529.4605	1
529.7366	1
530.2332	2
530.4448	1
530.6938	1
530.9234	1
531.5896	4
532.4539	3
532.9791	2
533.4608	3
534.0461	6
534.5504	6
535.5229	23
535.9026	6
536.473	8
537.4711	25
538.4152	27
538.7079	13
539.5081	45
540.5484	23
541.3816	6
541.6909	5
541.9851	3
542.3275	7
544.2989	13
550.5628	283
551.5977	91
552.4764	88
553.5377	882
554.6188	16
568.4069	999
571.5823	148
572.6478	64
573.2617	35

NAME: beta-Carotene-5,8,5'8'-diepoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C)C=CC=C(C)C(C=4)OC(C43)(CCCC(C)(C)3)C)=C(C)C=CC=C(C)C(C=2)OC(C21)(CCCC(C)(C)1)C
INCHI: InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+/t33?,34?,39-,40-/m1/s1
INCHIKEY: InChIKey=JLFOTJPFBATTLK-IUXASYQSSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000030;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 2163
4.0496	2
13.9691	1
14.9696	10
22.9131	1
24.947	2
25.8345	1
25.9402	14
26.4297	1
26.8176	1
26.9494	96
27.9556	11
28.9595	76
29.9496	1
35.8914	2
36.9299	11
37.9295	34
38.4217	1
38.5629	1
38.9368	262
39.0868	1
39.4319	2
39.521	1
39.9513	41
40.9546	513
41.9503	19
42.9337	901
43.9357	14
44.9369	13
47.8231	1
48.8476	1
48.9402	3
49.9238	56
50.2087	2
50.9295	138
51.0535	2
51.3539	2
51.4694	1
51.6306	1
51.9351	59
52.1052	1
52.4802	1
52.9406	220
53.0608	1
53.9372	15
54.9482	633
55.9601	25
56.9577	73
57.9634	8
58.3905	1
58.952	21
59.879	1
60.9154	9
61.1422	1
61.9164	31
62.7246	1
62.9273	88
63.1208	3
63.5216	2
63.7173	1
63.9253	21
64.2711	2
64.3235	1
64.4467	1
64.9335	176
65.2449	2
65.5825	1
65.9379	49
66.2988	1
66.9434	268
67.1225	1
67.9408	19
68.9511	783
69.1349	2
69.2621	1
69.9576	39
70.5749	2
70.9363	52
71.9068	1
72.0473	1
72.3043	1
72.7966	1
72.9352	4
73.3962	2
73.8978	15
74.569	1
74.9201	22
75.0504	2
75.1848	1
75.3343	2
75.4647	1
75.5981	2
75.6915	2
75.9144	22
76.1479	1
76.4241	3
76.6527	6
76.9188	450
77.0796	3
77.1979	4
77.4539	3
77.5782	3
77.9175	104
78.0881	2
78.2337	1
78.3606	2
78.4764	3
78.9279	469
79.1078	1
79.2403	1
79.3418	2
79.9324	111
80.6448	2
80.9423	401
81.1061	3
81.1804	2
81.253	1
81.3845	2
81.9307	27
82.0849	1
82.4552	2
82.7299	2
82.9479	194
83.1274	2
83.9452	4
84.9315	15
85.4853	1
85.6994	3
85.7842	2
85.9161	9
86.4892	1
86.9038	13
87.3938	1
87.7157	1
87.8147	4
87.9167	10
88.1622	1
88.4331	2
88.5797	4
88.9207	48
89.0879	5
89.1656	2
89.2703	6
89.4461	8
89.6028	4
89.9439	15
90.0712	5
90.3246	5
90.5195	2
90.9279	802
91.1534	1
91.3076	3
91.5018	2
91.6429	2
91.9293	101
92.0904	1
92.302	3
92.4135	1
92.6343	2
92.9402	675
93.2305	1
93.3526	3
93.9539	72
94.1717	1
94.3129	2
94.4049	3
94.5139	1
94.5863	1
94.9416	947
95.1287	3
95.2477	4
95.3752	3
95.4508	1
95.5405	2
95.9374	57
96.2491	1
96.3628	2
96.4337	1
96.9482	49
97.4584	2
97.9157	8
98.8132	1
98.9668	5
99.9259	5
100.3042	1
100.6888	3
100.9368	15
101.1732	4
101.304	3
101.4763	2
101.5745	3
101.7037	1
101.9336	46
102.1568	1
102.2341	1
102.3918	3
102.5997	4
102.944	160
103.3281	3
103.4483	2
103.5643	1
103.9432	70
104.1865	2
104.4019	3
104.4908	1
104.6336	4
104.9518	806
105.1563	6
105.2938	4
105.364	2
105.4275	1
105.5127	2
105.6173	1
105.9509	101
106.2001	2
106.9633	477
107.247	3
107.5327	1
107.6336	2
107.9506	174
108.1568	2
108.3033	1
108.9508	368
109.1667	1
109.464	1
109.5383	1
109.6901	1
109.9357	18
110.4517	3
110.9674	41
111.1509	2
111.9299	6
112.4362	2
112.5957	1
112.9385	12
113.2489	7
113.3432	3
113.5909	1
113.9129	16
114.0431	3
114.3615	4
114.4698	3
114.5511	4
114.6096	3
114.9195	372
115.1483	4
115.2825	3
115.4824	1
115.9259	132
116.0672	6
116.2648	4
116.5287	3
116.9217	326
117.1992	7
117.3149	2
117.4458	5
117.9241	85
118.1076	3
118.3153	2
118.447	4
118.9361	692
119.1111	6
119.1948	4
119.3387	4
119.4795	3
119.5747	3
119.9414	130
120.1903	3
120.4805	1
120.9316	574
121.2189	3
121.376	3
121.549	1
121.9238	157
122.2707	2
122.47	1
122.5847	1
122.9352	390
123.1672	2
123.2539	2
123.3667	2
123.493	4
123.5664	1
123.662	1
123.9262	25
124.0819	1
124.4848	3
124.6451	4
124.7543	3
124.9441	19
125.1294	1
125.2611	2
125.3711	1
125.7471	3
125.8988	13
126.2475	1
126.3384	2
126.453	3
126.5638	2
126.8943	104
127.2698	8
127.5044	2
127.9007	353
128.0842	9
128.3101	4
128.8975	404
129.1184	2
129.4166	3
129.9013	172
130.109	2
130.2035	1
130.4416	2
130.9101	389
131.2379	1
131.3306	2
131.484	3
131.6186	1
131.9125	108
132.1749	2
132.2568	3
132.3361	1
132.4464	1
132.5186	1
132.9199	318
133.202	5
133.4015	4
133.6004	6
133.9085	67
134.1223	2
134.3221	6
134.4811	3
134.9079	594
135.1862	2
135.3249	2
135.4836	4
135.5536	3
135.9154	121
136.1689	4
136.2552	2
136.4511	1
136.5432	1
136.9222	64
137.1916	1
137.3351	2
137.4501	1
137.7099	2
137.9132	7
138.196	2
138.3825	5
138.5308	1
138.8898	49
139.2105	1
139.3198	2
139.3914	2
139.5151	4
139.8888	16
140.133	8
140.2737	3
140.3584	3
140.477	10
140.8908	259
141.0883	5
141.2018	3
141.3127	3
141.5116	2
141.9017	233
142.1615	3
142.3423	3
142.5682	7
142.9156	439
143.1992	3
143.3599	4
143.4952	4
143.9136	138
144.1059	6
144.1929	4
144.4205	8
144.9243	513
145.1607	8
145.3807	6
145.568	4
145.9138	68
146.21	4
146.9259	305
147.181	3
147.2867	2
147.3359	1
147.5399	1
147.9239	79
148.1714	4
148.3053	2
148.4544	5
148.928	720
149.2461	6
149.4512	3
149.5393	1
149.9266	50
150.1627	1
150.3732	6
150.9168	40
151.2342	6
151.3599	4
151.5107	4
151.9086	122
152.1103	7
152.2704	3
152.3864	5
152.9132	149
153.1744	4
153.4362	8
153.5821	5
153.9147	94
154.2249	6
154.423	3
154.9349	297
155.2164	3
155.3234	4
155.6175	9
155.9494	178
156.167	5
156.2404	2
156.3171	2
156.5533	3
156.9496	393
157.2818	4
157.6175	5
157.9526	99
158.2937	6
158.3925	2
158.5614	3
158.9565	267
159.2521	6
159.526	7
159.9638	78
160.2736	3
160.4767	8
160.966	217
161.3007	1
161.488	3
161.6726	5
161.973	78
162.2886	6
162.3578	4
162.4881	3
162.6908	6
162.9847	197
163.2308	5
163.4204	6
163.5615	8
163.9834	254
164.3308	7
164.9874	999
165.3758	11
165.5304	7
165.9716	109
166.1889	5
166.5316	13
166.9685	191
167.1866	7
167.3441	3
167.5042	4
167.6657	5
167.963	95
168.4468	4
168.5765	2
168.9773	274
169.2562	1
169.5046	3
169.9756	116
170.1975	2
170.3954	4
170.5633	3
170.9873	223
171.2253	4
171.4634	3
171.9677	72
172.2419	3
172.3594	3
172.4255	2
172.5603	3
172.9815	188
173.2192	5
173.5238	4
173.6927	1
173.986	33
174.3261	2
174.4625	2
174.9738	147
175.4954	3
175.5924	1
175.7335	2
175.9784	45
176.2909	4
176.3738	3
176.991	485
177.2019	5
177.9607	119
178.1985	2
178.2776	1
178.539	6
178.9585	209
179.3997	4
179.9584	89
180.2267	3
180.3609	4
180.4575	5
180.9575	224
181.2495	4
181.4046	1
181.5476	6
181.9734	97
182.2118	2
182.3885	6
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421.7458	2
422.2319	111
422.6235	3
422.7242	2
422.9708	3
423.2195	13
423.3808	3
423.5512	2
423.9091	2
424.1479	6
424.3283	2
424.4149	4
424.875	3
425.0913	3
425.3245	2
425.5246	4
425.6444	1
425.7522	1
426.0397	1
426.2123	5
426.6978	1
426.7888	2
426.96	4
427.0777	3
427.2172	3
427.3152	2
427.4857	1
427.8994	5
428.0664	5
428.2405	8
428.4315	3
428.7416	1
429.0362	6
429.2279	15
429.39	3
429.4711	3
430.133	7
430.2789	6
430.4107	4
430.5609	3
430.675	5
431.1305	26
431.3603	19
431.4907	7
431.5506	3
432.2112	110
432.4629	10
432.697	6
432.8979	3
433.0862	12
433.1567	4
433.302	3
433.5699	3
433.7377	3
433.9859	2
434.1072	4
434.3138	6
434.4119	8
434.4859	2
434.7334	1
435.134	6
435.268	8
435.4224	1
435.6404	2
435.9979	3
436.1524	3
436.3992	3
436.5212	2
436.8104	2
436.9197	1
437.1384	6
437.3056	3
437.4805	3
437.599	2
437.8586	2
437.9877	3
438.0427	1
438.2458	1
438.4145	3
438.6762	4
438.7961	2
438.916	6
439.0092	2
439.1643	4
439.3104	4
439.4924	2
439.5848	2
439.6744	3
439.807	1
440.0667	5
440.2417	4
440.4392	5
440.6848	3
440.7722	2
440.8731	5
441.1328	11
441.2838	5
441.3431	2
441.4616	1
441.6853	3
441.8088	3
441.9619	3
442.1976	5
442.4728	3
442.5603	3
442.6605	4
442.8539	1
442.9992	3
443.3239	8
443.4601	1
443.5786	2
443.796	3
443.9711	2
444.1193	10
444.216	1
444.3515	6
444.4948	1
444.7347	3
445.2274	19
445.8006	2
445.9114	4
446.0822	8
446.2312	6
446.3476	5
446.6265	1
446.743	1
446.8305	2
446.9943	3
447.1305	12
447.3176	8
447.6296	5
447.8386	1
447.9664	1
448.1599	11
448.306	5
448.3823	3
448.5877	1
448.6929	2
448.8405	4
448.9238	4
449.209	29
449.3828	19
449.4978	7
449.716	5
449.8403	1
450.0345	3
450.384	2
450.6679	2
450.8105	2
450.9151	2
451.146	4
451.3437	3
451.5436	1
451.6862	3
452.0168	3
452.0704	1
452.2534	5
452.3996	2
452.4949	1
452.6658	2
452.7647	1
452.9681	3
453.2139	1
453.3587	3
453.5042	4
453.637	4
453.9266	3
454.1258	7
454.2523	4
454.3137	2
454.45	4
454.6952	5
455.1331	7
455.2737	3
455.4362	6
455.6827	7
455.7555	3
456.0491	4
456.3813	5
456.6217	5
456.7839	3
456.8692	4
457.0209	6
457.3114	15
457.5068	10
457.5921	3
457.7226	4
457.8996	7
458.1443	13
458.2776	8
458.4391	9
458.614	5
458.7431	3
458.8524	4
458.9526	4
459.0683	10
459.294	11
459.4294	7
459.5973	5
459.8181	3
459.9041	4
460.2385	11
460.3929	11
460.4995	5
460.7548	2
460.9142	3
461.2762	15
461.5103	7
462.2335	28
462.479	9
462.8049	4
462.9073	1
463.0815	4
463.2685	7
463.3793	3
463.8605	4
464.0115	2
464.2295	5
464.3763	3
464.5872	3
464.7778	2
465.0142	3
465.1292	1
465.3381	2
465.7227	3
466.2117	1
466.3268	3
466.4016	1
466.5512	1
466.6479	1
466.7537	3
466.8532	3
467.0043	2
467.2696	7
467.3882	8
467.5011	5
467.727	13
467.979	14
468.2832	18
468.6008	14
469.037	18
469.2445	26
469.5855	17
469.9625	16
470.3521	17
470.7482	10
471.2254	26
471.4068	14
471.6038	11
471.8163	10
472.1729	19
472.3882	7
472.4913	5
472.6636	8
472.8959	12
473.1818	36
473.3365	20
473.6521	2
473.7333	4
473.907	9
474.2318	18
474.3914	16
474.6266	3
474.7989	3
475.2762	39
475.4662	17
476.2727	77
476.6965	1
476.8491	3
476.9239	3
477.1344	5
477.3131	2
477.4748	2
477.9756	3
478.1578	2
478.3083	2
478.5287	1
478.9476	1
479.3128	3
479.6617	1
479.9839	4
480.2417	2
480.5328	1
481.1163	4
481.2265	5
481.3586	2
481.5353	1
481.6363	1
481.8009	2
482.0072	6
482.145	3
482.2708	3
482.7569	1
483.1978	6
483.4563	4
483.5488	2
483.6519	1
483.9843	2
484.1453	5
484.2448	4
484.3818	6
484.5498	4
484.7567	1
484.9106	3
485.092	1
485.3935	5
485.5354	5
485.7062	6
485.8954	6
485.9901	7
486.2668	11
486.4257	8
486.538	1
486.6651	4
486.7399	2
486.8557	9
487.3316	20
487.578	10
488.3011	641
488.6203	36
488.7291	7
489.3187	32
489.5913	10
489.7481	5
489.8971	3
490.0256	3
490.2114	4
490.3872	2
490.5567	5
490.6839	1
490.8272	1
490.9325	3
491.3252	6
491.4375	2
491.5561	1
491.6543	2
491.9467	1
492.1614	4
492.4934	6
493.0147	3
493.1179	5
493.3255	1
493.5438	2
493.878	1
494.1259	2
494.2877	2
494.5469	3
494.8196	2
495.0146	2
495.2223	3
495.3792	4
495.5982	1
495.7564	3
496.0489	3
496.2807	5
496.3859	6
496.8	2
497.0833	3
497.3122	7
497.4952	3
497.604	3
498.1213	4
498.2654	6
498.4392	2
498.7325	2
498.8448	2
498.9487	3
499.0985	5
499.2229	4
499.3572	4
499.4632	2
500.1642	4
500.3134	2
500.401	4
501.1678	3
501.3204	2
501.5353	2
501.6823	1
502.6174	2
504.1053	2
504.1774	3
504.4595	1
505.1685	1
505.3035	1
506.2049	4
506.3958	2
506.4651	1
506.5626	3
506.7634	3
506.9769	2
507.2831	4
507.3955	5
507.4966	2
508.0014	1
508.1754	5
508.2644	5
508.3535	3
508.4638	2
509.1328	6
509.3406	5
509.5103	4
509.5874	3
509.727	3
509.9673	4
510.1872	2
510.3317	3
511.0084	3
511.205	13
511.4165	9
511.5018	7
511.5892	2
512.1404	3
512.3209	6
512.715	2
512.8439	2
513.1231	4
513.3705	11
513.4826	6
513.5574	2
514.1312	2
514.2158	3
514.4513	3
514.5535	2
514.7467	2
514.992	4
515.0527	2
515.4609	3
515.6294	3
515.9875	2
516.0969	1
516.3337	3
516.4995	3
516.5763	1
516.986	3
517.2835	2
517.4062	1
517.5903	3
517.6763	1
517.8258	3
518.1036	3
518.2877	3
518.4978	3
518.8723	1
518.9717	3
519.3193	3
519.4562	2
519.6691	1
520.1353	2
520.3617	4
520.5295	3
520.9379	1
521.0902	4
521.2645	2
521.6827	6
521.938	6
522.0798	5
522.3422	8
522.455	7
522.5855	3
522.656	1
522.8021	3
522.9911	3
523.0905	7
523.2577	14
523.4185	8
523.5194	3
523.5864	2
523.8354	1
524.2135	11
524.4068	20
524.5507	5
524.8498	2
525.103	4
525.2314	14
525.4283	9
525.6978	2
525.8649	4
525.9715	4
526.1168	6
526.2988	13
526.4244	5
526.5958	3
526.6932	3
526.9789	4
527.0989	4
527.2365	4
527.3966	5
527.4996	2
527.6139	4
527.7917	2
527.9724	4
528.2687	5
528.3491	3
528.6525	1
528.7336	2
528.8557	4
529.2255	2
529.428	3
529.5952	2
529.7441	8
530.0136	4
530.1957	3
530.3417	2
530.4109	1
530.4984	2
531.0009	2
531.106	4
531.2111	1
531.3466	1
531.5619	3
531.643	2
531.866	3
531.9296	1
532.2895	3
532.4687	4
532.6762	3
532.9825	5
533.1476	3
533.3361	4
533.4688	9
533.581	3
533.6946	1
533.8301	6
534.0595	5
534.1922	3
534.2917	4
534.4689	1
534.579	1
534.6757	3
534.8373	3
535.2022	16
535.3632	16
535.5784	1
535.7662	4
535.9307	2
536.1128	12
536.2003	5
536.3535	8
536.5102	4
536.626	4
536.7601	4
536.8674	3
537.274	35
537.4371	11
537.5662	7
537.7978	4
538.311	19
538.58	7
538.6852	7
538.8977	7
539.0601	17
539.3467	22
539.6644	7
539.8211	6
539.9609	4
540.0739	7
540.3351	12
540.5787	9
540.7538	10
540.924	11
541.1273	7
541.3292	6
541.5375	10
541.7056	6
541.8263	10
542.0728	12
542.1913	7
542.3665	13
542.6044	15
542.8361	8
543.0881	14
543.199	17
543.7237	16
544.4384	17
544.886	18
545.0259	15
545.1883	16
545.403	14
545.9475	19
546.3359	25
546.7908	20
547.1382	19
547.4073	27
547.6051	15
547.9703	26
548.5114	35
549.265	47
550.379	224
550.6898	64
551.4033	85
551.7841	34
552.3492	78
553.359	728
554.2379	30
554.8113	23
555.3044	24
555.7057	27
556.2623	31
556.8641	27
557.8976	27
558.4183	29
559.0123	22
559.3834	36
559.9535	39
560.3627	34
561.2687	49
561.515	42
568.239	999
569.3381	967
570.0157	481
570.7795	228
571.6866	122
572.5175	63
573.2376	52
573.4826	34
573.9373	32
574.416	24
574.6511	16
574.8057	15

NAME: beta-Carotene-3,4,3'4'-tetrol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C2O)C(=C(C(C2)(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C1(C)C)=C(C(O)C(C1)O)C)C
INCHI: InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m0/s1
INCHIKEY: InChIKey=BHCRLQHBUDRLQM-MMWWBHQNSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000031;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1653
0.0008	1
0.0143	1
0.7239	1
1.194	1
1.5362	1
3.1679	1
3.7949	1
5.2452	1
5.6652	1
5.917	1
6.4377	1
7.2236	1
7.6279	1
9.247	1
10.7292	1
12.0705	1
13.095	1
14.7909	1
15.2776	1
16.0066	3
16.0953	1
18.9662	4
22.9529	9
24.9695	1
25.9617	9
26.1881	1
26.9717	83
28.0013	4
28.2047	1
28.9759	76
29.1431	1
30.522	1
30.9603	47
35.9799	8
36.5217	1
36.9787	12
37.9558	23
38.0243	11
38.961	156
39.9562	36
40.9827	414
41.966	17
42.9664	463
43.9465	15
44.9621	52
46.947	20
48.4136	1
48.9237	5
49.0021	1
49.3132	1
49.9529	49
50.9626	130
51.9575	53
52.9731	215
53.8895	17
54.0026	11
54.9771	507
55.2767	1
55.705	3
56.01	9
56.1843	1
56.9855	132
57.275	1
58.0212	7
59.007	65
59.9407	15
60.9259	5
61.9655	30
62.961	86
63.0997	10
63.5901	1
63.941	17
64.0047	11
64.2157	1
64.4404	10
64.9782	138
65.1957	4
65.3794	9
65.888	19
66.0023	37
66.3242	9
66.9871	299
67.9821	10
68.9842	396
69.989	7
70.1391	1
70.9656	90
71.9723	7
72.8636	9
72.9937	25
73.9642	47
74.9502	40
75.1134	8
75.2368	8
75.3756	9
75.728	7
75.8551	9
75.9847	15
76.4864	1
76.6759	9
76.9618	424
77.2325	5
77.465	8
77.6817	5
77.7457	1
77.9679	100
78.1559	9
78.2923	9
78.4009	5
78.6396	5
78.9802	410
79.8172	5
79.9865	61
80.338	3
80.9822	498
81.5059	9
81.8757	25
81.98	13
82.9771	162
83.8268	8
84.0005	6
84.9808	122
85.9909	5
86.9465	82
87.9752	15
88.2008	3
88.9735	105
89.2162	5
89.3195	11
89.44	3
89.5801	5
89.9695	55
90.3849	12
90.6462	5
90.9696	835
91.3289	6
91.5084	8
91.7464	11
91.9826	102
92.1291	7
92.211	3
92.3724	5
92.6417	7
92.982	613
93.5981	6
93.9775	44
94.6544	4
94.9876	345
95.3277	4
95.8343	13
96.0062	23
96.8182	23
97.0116	123
97.319	3
97.4977	7
98.0035	17
98.9719	29
99.951	6
100.0656	2
100.3736	3
100.8004	3
101.0406	17
101.3405	5
101.5846	3
101.7831	3
102.0181	44
102.3261	3
102.5009	9
102.9861	180
103.8154	13
104.0153	89
104.2248	5
104.9902	999
105.2463	11
105.5834	4
106.003	123
106.3717	11
106.4521	5
106.9955	575
108.0093	80
108.9989	327
109.359	10
109.8859	16
110.0811	10
111.0061	139
111.6728	9
112.0639	9
112.6897	5
112.9798	52
113.286	3
113.5272	10
113.8465	15
114.0462	31
114.2941	5
114.4472	13
114.549	5
114.9811	461
115.2781	5
115.4064	2
115.5347	8
115.7273	5
115.9822	175
116.3009	25
116.5284	19
116.9798	348
117.1992	17
117.4585	9
117.9621	98
118.4274	4
118.9756	925
119.3906	10
119.5778	5
119.9796	125
120.4398	9
120.5407	6
120.9702	464
121.5574	4
121.9726	90
122.9733	239
123.1777	10
123.7518	19
123.9928	52
124.1605	7
124.6527	9
124.9644	80
125.9242	39
126.3283	9
126.548	7
126.9479	183
127.2886	8
127.3858	5
127.5373	9
127.9494	410
128.2285	16
128.4252	11
128.9563	568
129.2219	9
129.5564	9
129.946	197
130.1838	15
130.3549	3
130.9574	540
131.2539	15
131.3385	10
131.5059	9
131.9733	160
132.3543	11
132.5599	9
132.9662	615
133.341	8
133.5068	7
133.9583	76
134.5213	15
134.9588	342
135.2745	12
135.9209	62
136.4034	1
136.9561	162
137.4028	8
137.9325	29
138.055	11
138.4147	10
138.955	102
139.2209	8
139.6654	2
139.9223	49
140.2994	14
140.4594	16
140.9338	327
141.3771	7
141.4842	9
141.9484	316
142.4501	7
142.9501	501
143.5384	9
143.9496	269
144.373	11
144.4724	15
144.9722	703
145.9577	84
146.2163	10
146.4322	5
146.5732	8
146.9711	348
147.2312	11
147.5263	9
147.7337	6
147.9693	49
148.4314	7
148.9968	168
149.2494	5
149.3842	8
149.718	1
149.9736	41
150.1587	14
150.4573	11
150.6009	18
150.9715	132
151.4489	7
151.7056	45
151.973	155
152.3407	20
152.6748	22
152.9775	190
153.2594	4
153.5097	11
153.9715	105
154.1937	9
154.4665	9
154.5951	5
154.9913	365
155.2529	9
155.3863	15
156.002	263
156.2557	5
156.5404	17
157.0008	492
157.2898	9
157.4039	8
157.616	6
157.7464	21
158.039	152
158.2586	18
159.024	355
159.3541	7
159.5023	11
159.7303	9
160.0322	84
160.4947	3
161.0271	202
161.2961	16
162.0112	39
162.1272	23
162.4439	9
162.9996	72
163.2799	5
163.4292	8
163.5277	17
163.6119	9
164.0112	73
164.2972	6
164.5037	9
165.0209	425
165.5621	5
166.0172	88
166.2464	9
166.4111	17
167.021	231
167.4589	4
168.0454	116
168.3126	4
169.0611	317
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529.3893	11
529.7131	9
529.9442	11
530.3934	11
530.981	10
531.4243	4
532.5691	5
532.6705	9
533.0618	2
533.2698	11
533.3727	9
534.319	14
534.498	10
534.7806	10
535.1132	21
535.1981	12
535.4096	10
535.9713	15
536.072	5
536.4373	24
537.2055	11
537.486	2
537.802	8
538.1985	11
538.3333	7
538.5253	11
538.7153	11
539.3256	21
540.091	11
540.3063	19
540.5571	1
540.7507	17
541.3654	21
542.318	7
542.4645	19
542.8458	9
543.0851	10
543.3163	13
543.4258	11
543.5556	7
543.6919	10
544.3133	13
544.4322	11
546.6111	11
547.1238	9
547.3682	21
547.5974	8
547.8679	8
548.6678	5
548.8237	13
549.2378	9
549.6483	15
550.0291	4
550.2322	15
550.5129	21
551.2889	7
551.7169	2
552.0847	9
552.2196	15
552.4771	34
552.8326	9
552.9225	11
553.0451	9
553.1677	11
553.3614	27
553.5551	15
554.0476	9
554.4024	19
554.533	7
554.6788	11
555.014	4
555.233	11
555.3535	6
555.4855	16
555.672	14
555.9927	13
556.3351	23
556.5912	23
556.8691	18
556.9808	10
557.1448	11
557.3037	15
557.8733	4
558.0184	16
558.1396	11
558.2898	13
558.5474	17
558.6751	8
558.7484	3
559.0321	17
559.1569	3
559.3507	9
559.5263	15
559.7418	15
559.8717	11
560.0284	8
560.3303	9
560.559	19
560.699	23
560.8702	13
561.0786	8
561.2092	16
561.4755	15
562.0075	7
562.3588	21
562.4655	9
562.6469	9
562.7529	9
563.0149	7
563.3618	15
563.4562	11
563.5853	13
563.7015	10
563.88	12
564.0579	23
564.3104	35
564.5405	43
564.7111	16
565.1132	16
565.294	23
565.6219	19
565.7544	12
566.0541	30
566.264	8
566.3638	16
566.5491	12
566.7815	5
566.9769	14
567.1796	27
567.3084	31
567.3801	13
567.5603	30
567.6609	19
567.8195	6
567.9672	11
568.2067	6
568.4087	18
568.5317	19
569.079	9
569.2433	22
569.4822	30
569.6647	19
569.892	23
570.1331	35
570.3264	11
570.4364	23
570.5855	27
570.6702	13
571.2154	17
571.5368	22
571.8026	13
571.9517	11
572.103	22
572.2065	21
572.4744	25
572.7322	23
572.8263	11
573.0182	12
573.105	9
573.3085	13
573.4678	10
573.6756	23
573.8407	15
573.9681	25
574.0818	15
574.357	29
574.4873	14
574.6683	12
574.7827	8
574.9688	22
575.2817	15
575.4728	6
575.6205	25
575.8298	21
576.1108	25
576.2556	21
576.344	11
576.4482	15
576.6257	30
576.8726	26
577.003	27
577.1746	50
577.5193	26
577.696	11
578.0567	38
578.3964	37
578.5441	21
578.7274	31
578.9388	49
579.1959	38
579.4038	29
579.629	31
579.8978	29
580.1491	23
580.2881	47
580.491	42
580.722	30
580.885	25
581.1711	85
581.5833	108
582.5517	769
582.9799	136
583.5478	132
583.9607	33
584.115	30
584.4019	55
584.6945	33
584.8445	19
585.3632	98
585.6936	29
585.8037	35
585.9653	33
586.2007	27
586.4362	27
586.713	29
586.9477	23
587.068	13
587.3527	19
587.6035	24
587.7274	16
588.0215	21
588.1787	23
588.5258	24
588.6758	40
588.891	22
588.9838	5
589.2801	52
589.6047	16
589.7286	9
589.9387	14
590.1754	26
590.3491	33
590.4389	9
590.769	19
590.9283	37
591.1469	38
591.3431	44
591.4553	25
591.6174	15
591.7535	23
592.0554	60
592.2842	36
592.5999	17
592.9437	28
593.061	35
593.1928	17
593.5729	31
593.8444	25
594.084	30
594.2998	36
594.6654	57
595.1339	77
595.4293	81
595.9007	85
596.6516	132
600.3658	999
601.1617	999
601.7028	553
602.6696	248
603.0927	167
603.4208	158
603.772	129
604.4638	72
604.776	59
605.0541	47
605.3077	55
605.5511	55
605.8785	33

NAME: Corbiculaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C2O)C(=C(C(C2)(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C(C(C)(O)1)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H56O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(43)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36-39(8,9)25-33(41)26-40(36,10)44/h11-23,33,35,37,41-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,28-15+,29-16+,30-19+,31-20+/t24?,33-,35-,37+,40+/m0/s1
INCHIKEY: InChIKey=UWZLPMMHZRFPKY-AZYYESKLSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000032; CAS 866025-61-8; NIKKAJI J2.236.911C;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1538
1.0117	1
1.6365	1
1.7276	1
3.3676	2
3.4119	4
9.8813	1
12.9857	2
13.9822	9
14.9791	12
16.2036	10
18.9629	4
20.2863	1
22.9365	16
25.8594	3
25.9675	10
26.976	73
27.9702	2
28.9723	62
29.9541	1
30.9531	17
33.4596	1
35.9449	5
36.9596	7
37.9443	17
38.6059	5
38.9518	201
39.4358	2
39.9631	23
40.5779	4
40.969	299
41.5102	5
41.975	23
42.3989	3
42.9527	942
43.9508	12
44.9602	39
46.9514	5
47.7499	1
48.8875	4
48.9885	6
49.9384	48
50.9468	98
51.9595	55
52.5042	8
52.9643	186
53.9412	8
54.0172	5
54.9737	343
55.9917	15
56.4435	1
56.9822	143
57.9925	12
58.9696	87
59.939	10
60.9585	12
61.349	1
61.9432	20
62.9539	95
63.1993	1
63.4125	3
63.5863	4
63.9565	26
64.9628	142
65.7255	3
65.9579	24
66.3003	2
66.4381	6
66.6535	6
66.9712	205
67.9679	9
68.9736	274
69.8706	6
69.982	3
70.9633	79
71.9306	4
72.9263	22
73.9441	49
74.946	38
75.4096	5
75.5443	3
75.9317	20
76.4848	3
76.9466	356
77.1961	1
77.2966	3
77.4789	1
77.6862	5
77.9398	45
78.4559	2
78.6406	2
78.9592	321
79.3168	3
79.4638	1
79.751	2
79.9901	34
80.7281	7
80.9619	313
81.2431	1
81.7164	4
81.958	37
82.9636	223
83.8098	10
83.969	10
84.9408	127
85.9255	15
86.9455	258
87.9329	8
88.0426	4
88.927	23
89.1721	12
89.4454	10
89.651	7
89.9627	25
90.6622	11
90.9532	667
91.1853	10
91.4441	8
91.9564	56
92.3819	1
92.967	483
93.9725	27
94.4482	1
94.7299	6
94.9715	257
95.3712	4
95.9804	31
96.6177	5
96.9672	64
97.3045	5
97.9393	15
98.9533	8
99.9896	4
100.4336	2
100.5627	5
100.6849	1
100.9759	33
101.841	21
101.9767	35
102.2426	6
102.415	1
102.9726	118
103.9792	87
104.9745	856
105.9919	75
106.4442	6
106.982	388
107.3761	7
107.6314	6
107.9529	36
108.9901	283
109.4738	4
109.6016	5
109.991	28
110.4201	7
110.9732	132
111.2965	1
111.8938	3
111.9979	9
112.6573	4
112.9578	20
113.1612	7
113.2559	5
113.3974	8
113.6118	4
113.9641	18
114.1922	15
114.3037	2
114.4403	9
114.5147	4
114.947	372
115.2942	2
115.4753	4
115.9655	136
116.2483	5
116.5937	6
116.9663	283
117.144	15
117.4067	4
117.9622	45
118.4007	8
118.968	673
119.3652	4
119.5565	7
119.9779	90
120.533	5
120.9654	377
121.2102	4
121.5834	4
121.7455	7
121.9698	48
122.9491	157
123.6683	2
123.9511	36
124.9637	89
125.2796	7
125.507	4
125.6627	7
125.9203	21
126.3194	1
126.5909	10
126.9381	142
127.3202	8
127.5273	5
127.9273	403
128.185	10
128.338	2
128.5421	4
128.944	433
129.3493	5
129.5963	4
129.9423	192
130.1947	5
130.297	5
130.6033	4
130.9485	384
131.3831	2
131.9454	90
132.274	2
132.468	4
132.591	7
132.9673	441
133.2199	11
133.5603	4
133.9515	54
134.3047	3
134.9527	196
135.2252	1
135.9288	36
136.9614	144
137.4397	3
137.9362	28
138.1422	4
138.4005	1
138.5436	4
138.9227	105
139.9395	73
140.2952	12
140.4008	10
140.9315	295
141.2464	2
141.3707	9
141.9538	306
142.2791	8
142.3796	5
142.5187	3
142.6365	8
142.9447	554
143.245	4
143.3409	6
143.4901	8
143.9566	171
144.1586	8
144.3232	14
144.9609	558
145.3259	4
145.5008	6
145.6971	7
145.9769	43
146.2314	8
146.3343	9
146.5629	10
146.9659	236
147.3565	1
147.9901	51
148.3743	5
148.9684	162
149.3248	1
149.5949	8
150.0093	39
150.13	9
150.5755	7
150.9318	93
151.4078	9
151.9357	118
152.3672	7
152.548	5
152.9507	198
153.3819	5
153.5272	6
153.9566	114
154.4939	8
154.5928	7
154.964	358
155.3832	7
155.6387	3
155.9711	234
156.3697	5
156.539	8
156.9871	616
157.3591	6
157.6339	7
157.9764	106
158.3528	2
158.6731	13
158.9936	372
159.3094	6
159.5096	9
159.7917	12
159.969	40
160.0624	20
160.3041	2
160.9805	131
161.5428	5
161.8228	4
162.0376	40
162.4417	3
162.6683	7
163.019	71
163.6142	14
163.9835	54
164.1594	14
164.2667	3
164.4059	14
164.9678	324
165.4857	6
166.0012	87
166.2311	8
166.4046	8
166.591	2
167.0027	280
167.2798	5
167.399	2
168.0092	100
168.3301	1
168.5229	1
169.0089	325
169.4187	9
169.5947	7
170.0251	130
170.2278	5
170.573	2
171.0289	272
171.6832	7
172.0245	64
172.6567	4
173.0248	151
173.7217	4
174.0368	26
175.0291	89
175.4101	5
175.6484	2
175.9947	37
176.2605	5
176.3644	7
176.4587	2
176.9993	48
177.2256	11
177.4738	12
177.6264	5
177.993	185
178.4439	10
178.5294	7
178.6656	11
178.973	239
179.4078	7
179.5331	11
179.6844	2
180.0016	115
180.3421	4
180.4984	3
180.6114	3
180.9919	276
181.395	1
181.6055	3
181.9992	96
182.3443	11
183.0128	271
183.2537	7
183.3801	2
183.6644	5
184.0249	71
184.2297	13
184.3835	2
184.6234	6
184.9979	159
185.2976	6
185.5458	11
185.988	36
186.3477	4
187.0021	89
187.5342	8
187.7263	7
187.9769	24
188.1615	12
188.3709	4
188.614	11
189.0102	115
189.9945	51
190.3676	4
190.5573	3
190.7276	20
190.9622	85
191.9836	78
192.2493	7
192.4068	5
192.596	5
192.9883	239
193.2757	5
194.0026	120
194.5107	6
194.9968	236
195.4166	7
195.5819	8
195.9901	86
196.9944	235
197.4196	5
198.0132	72
198.3914	7
198.7469	11
199.0166	132
199.3139	2
199.6211	10
199.9948	31
200.4658	3
200.6052	3
201.0118	48
201.3012	3
201.6989	18
201.996	70
202.3529	2
202.4709	5
202.9703	117
203.2927	11
203.4705	6
203.8187	13
204.0327	37
204.3212	1
204.5916	4
204.9831	122
205.3176	5
205.5102	4
205.977	97
206.2191	8
206.4689	1
207.0132	190
207.4135	6
207.9998	120
208.2757	6
208.5264	10
208.6888	8
209.0218	211
209.4567	8
210.0087	48
210.3427	3
210.7005	7
211.0192	92
211.2319	8
211.3449	7
211.6331	4
212.0155	43
212.6318	12
213.0004	79
213.5792	4
213.6854	7
213.8782	20
214.0123	36
214.1038	17
214.3944	4
214.5775	12
214.9821	82
215.3448	5
215.5272	5
215.9844	45
216.5061	7
217.0174	71
218.0011	39
218.2937	8
218.5317	7
219.0217	127
219.2969	12
219.5322	7
220.0323	62
220.2824	8
221.0153	166
221.3713	8
221.7786	7
222.0821	51
222.4839	5
222.6235	5
223.0527	92
223.4708	7
223.635	9
223.7612	9
224.0307	49
224.4904	8
224.861	23
225.0667	94
225.2934	9
225.5722	7
225.995	38
226.344	6
226.6637	8
226.9046	37
227.0936	64
227.7352	4
228.048	41
228.3749	12
228.5331	7
229.0345	54
229.2292	14
229.3917	7
229.557	7
230.0543	64
230.2063	16
230.3611	4
230.7474	11
231.0451	80
232.0531	33
232.8153	20
233.0822	193
234.0818	72
234.1893	29
234.7282	7
235.0733	76
235.3552	9
235.713	6
235.8817	15
236.118	31
236.3416	2
236.4865	8
236.7797	5
237.0885	61
237.4754	6
237.7772	1
238.0066	7
238.1664	11
238.6048	2
238.7491	12
239.1109	57
239.2904	13
239.9903	17
240.1276	14
240.2558	4
240.4924	4
241.0658	36
241.4899	8
242.1051	18
242.6915	9
243.0609	62
243.5671	16
243.7131	4
244.0417	32
244.2512	12
244.5799	2
245.0532	85
245.2741	8
245.3792	5
245.5563	7
246.0242	43
246.4095	2
247.0639	70
247.6253	7
247.8477	7
248.0108	48
248.1578	26
248.7511	6
249.0937	70
249.5473	1
249.724	8
250.0505	11
250.1933	7
250.5389	2
251.0387	61
251.1836	17
251.9261	18
252.1255	29
252.3929	3
252.8265	10
253.1095	33
253.4364	1
253.5687	7
253.7569	7
254.052	20
254.8115	11
255.1038	96
255.5605	7
256.0604	27
256.2835	8
257.0067	54
257.1647	9
257.8328	7
258.0432	45
258.2162	13
258.3954	2
259.0865	54
259.3941	2
259.8365	7
260.1073	19
260.2377	12
260.3547	7
260.7646	10
261.0631	61
261.5752	6
261.9874	15
262.1839	12
262.726	7
263.0736	42
263.1936	15
264.112	20
264.3541	2
264.4975	1
265.052	42
265.2246	29
265.3957	5
265.5243	7
265.7537	8
266.1038	36
266.2288	11
266.7325	6
267.0572	24
267.4409	7
267.8786	8
268.0897	23
268.7927	5
269.0877	56
269.6238	5
270.0881	31
270.5276	6
270.8008	11
271.1273	35
271.5932	7
271.9739	21
272.1389	16
272.6627	4
272.879	13
273.1089	54
273.2143	27
273.6264	5
273.8478	6
273.998	11
274.1262	7
274.5149	6
274.8994	15
275.1309	48
275.5425	4
276.0048	25
276.3952	6
276.8184	8
277.1191	43
277.2994	9
277.9821	15
278.1464	11
278.3683	4
278.8121	7
279.1016	39
279.2787	11
279.8322	11
280.0115	10
280.1972	6
280.6227	2
280.7551	2
280.9593	11
281.1194	33
281.4767	7
282.0654	33
282.1829	13
282.4064	7
282.7325	8
283.0722	32
283.5023	3
284.0892	14
284.3784	4
284.5173	2
285.1285	51
285.3473	9
285.7185	7
285.8596	4
286.0698	18
286.7412	12
286.8574	11
287.0869	38
287.1831	10
287.5731	4
287.8269	2
287.9716	4
288.1513	15
288.3481	5
288.6797	12
289.0826	31
289.2766	6
289.5933	12
289.9135	8
290.1154	9
290.2424	6
290.5648	8
290.821	7
290.9023	5
291.0215	17
291.1785	21
291.4111	6
291.7429	5
292.0862	17
292.3353	7
293.0463	77
294.0635	58
294.2218	14
294.7968	11
295.1307	38
295.4176	1
295.8114	1
295.9271	5
296.0526	18
296.2075	31
296.6978	7
296.8242	11
297.0669	58
297.1932	27
298.177	10
298.7282	7
299.0896	27
299.8802	7
300.1445	25
301.0732	23
301.2633	12
301.6927	7
301.9814	6
302.1029	15
302.8948	2
303.0421	18
303.1743	9
304.0829	16
304.2495	6
304.7872	8
304.9624	8
305.2041	17
305.6039	4
306.1068	16
306.6196	3
306.8178	7
306.9609	27
307.1734	15
308.0492	17
308.2431	14
308.84	7
309.1212	17
309.8349	7
310.0096	7
310.1542	7
310.2466	7
310.8902	10
311.0585	27
311.1702	18
311.2855	5
311.8899	5
312.0296	16
312.2989	3
312.7594	4
313.0997	61
313.4049	2
313.9866	7
314.1113	7
314.7097	6
315.0988	7
315.8434	10
315.9381	7
316.08	10
316.194	8
316.6736	5
316.7961	7
317.0456	10
317.1926	7
318.0652	8
318.1807	7
318.4518	6
318.8125	8
319.1302	15
319.2651	12
320.0219	7
320.2514	8
320.4387	5
320.8218	3
321.0715	21
321.2416	3
321.8609	2
322.0848	8
322.219	5
322.9913	15
323.1291	9
323.2569	5
324.0918	7
324.3653	9
324.8091	15
325.0597	16
325.209	17
325.3412	7
325.6191	2
326.0579	14
326.2152	13
326.468	7
326.8603	12
327.0966	21
327.2596	15
327.3746	12
327.626	2
328.2935	6
328.5637	6
329.1407	19
329.3039	5
329.4742	7
330.0858	2
330.277	7
330.5595	7
330.8327	6
331.0268	12
331.2238	6
331.3331	5
331.5121	5
331.6365	7
331.978	6
332.1103	8
332.2426	6
332.4274	4
332.7201	6
333.0408	15
333.1818	12
333.2782	7
333.3997	7
333.522	7
333.8248	2
333.9636	5
334.2154	14
334.8671	7
334.9836	9
335.2146	20
336.0528	12
336.2291	11
336.8163	7
337.1236	21
337.2366	14
338.1111	10
338.403	7
338.9764	9
339.1805	10
339.7266	5
340.1284	6
341.0197	14
341.2238	13
341.6286	2
342.0412	6
342.8861	9
343.0702	21
343.2737	8
344.2136	6
344.474	4
345.1106	14
345.248	5
345.3854	1
345.8221	5
346.1127	12
346.2659	5
347.0567	14
347.2323	24
347.6173	7
347.8454	4
348.0376	10
348.1376	8
348.3262	8
349.0056	8
349.1395	8
349.3209	8
349.6715	2
349.9062	4
350.035	6
350.1833	13
350.9926	14
351.1841	19
351.3613	6
352.1001	6
352.3104	13
352.8808	3
353.1596	11
353.2575	16
353.4211	7
354.0276	5
355.1962	20
355.676	2
356.1012	7
356.9847	3
357.0885	7
357.2759	5
358.0976	6
359.0153	7
359.1696	18
359.4695	2
360.0312	9
360.3059	9
360.404	7
361.0033	9
361.1605	9
361.6127	7
362.1464	14
362.3672	11
363.2631	11
364.0711	11
364.219	4
364.3821	10
364.6577	2
364.8294	7
365.1808	40
366.231	10
367.1773	14
367.5932	7
367.7129	9
368.0315	8
368.2557	5
369.0119	7
369.2044	17
369.314	4
370.0984	14
370.2672	8
370.6436	5
372.1855	12
373.0179	7
373.1326	6
373.222	6
374.0654	9
374.2515	5
374.8677	6
375.0351	11
375.2653	11
376.0179	4
376.2366	3
376.993	7
377.1979	7
377.3055	18
377.9955	8
378.1652	10
378.2901	7
379.0993	27
379.2242	11
379.4473	4
380.1845	7
380.5374	9
380.8958	4
382.4487	7
383.1433	10
383.3431	7
384.2074	2
385.1259	21
386.248	5
387.0203	7
387.2808	6
388.0027	8
388.3975	2
389.0912	7
389.9258	7
390.0558	7
390.1771	7
390.754	1
391.1483	8
391.313	10
391.7087	5
392.0922	7
392.3175	4
393.1828	11
393.7274	1
394.2656	6
395.0625	10
395.3536	10
396.29	8
397.0509	4
398.2962	7
399.1483	5
399.3847	4
401.0091	5
401.4126	7
401.9635	8
402.2036	5
402.3764	11
403.187	8
403.2536	4
405.0617	5
405.6636	4
406.1794	7
406.3537	3
406.8934	7
407.2327	10
407.622	7
408.6857	1
408.8586	1
409.0887	5
409.2125	13
411.0342	7
411.6791	4
412.1157	9
413.1983	7
413.3305	8
414.7822	1
415.1363	7
415.2382	2
416.0375	8
416.3295	3
417.0697	7
417.2244	10
417.4477	4
417.6826	2
417.9299	7
418.3044	10
419.0179	8
419.2984	9
420.0084	7
420.221	7
421.2283	7
421.6774	7
422.7796	4
423.3257	10
423.568	1
424.776	11
425.0842	7
425.252	7
425.953	2
426.1252	3
427.0753	2
427.2279	7
427.3799	6
428.139	4
428.3279	7
428.9785	6
429.2918	14
429.9324	2
430.2688	8
430.3816	4
431.1531	7
431.276	9
431.4908	6
431.6296	6
431.9868	7
432.1206	5
432.3585	8
433.0911	7
433.2625	6
433.5591	7
433.8686	1
434.1919	4
434.4805	4
436.446	14
436.9987	6
437.2455	8
440.0596	8
441.0048	8
441.1604	14
441.2784	5
441.4962	5
442.257	8
442.5538	8
442.8086	7
443.0526	14
443.3204	8
443.762	7
444.1711	20
444.3542	8
445.1268	26
446.0753	27
446.3049	14
446.6974	2
447.1116	146
447.2752	47
447.4606	21
448.3493	6
449.0779	7
449.2054	8
449.3119	13
449.4821	8
449.6943	5
449.8102	6
450.8642	10
451.2764	10
451.401	8
451.7169	5
452.1668	7
452.4632	2
453.4993	7
454.166	9
454.5189	7
454.8602	7
454.9964	7
455.2131	7
455.453	11
456.8656	10
457.0359	4
457.1721	12
457.5179	9
457.9992	5
458.1884	7
459.2744	2
459.9696	11
460.3872	13
460.8788	2
461.348	1
461.865	2
462.1739	8
462.3501	12
462.4581	7
462.7881	6
463.382	3
463.7424	5
464.3277	8
465.1342	3
465.3366	1
466.1766	8
466.3923	8
466.5414	2
466.7065	7
466.9324	5
467.104	7
467.4508	7
467.6441	7
467.8019	7
468.1227	10
468.8351	1
469.022	4
469.7968	2
470.0242	12
470.3211	8
470.6223	7
470.8896	4
470.9881	4
471.4711	8
471.6044	5
471.9404	19
472.0317	4
472.1425	3
472.5626	16
472.777	11
473.3043	23
473.4463	7
473.5846	14
473.823	15
474.0432	5
474.2127	12
474.4402	8
474.7104	8
474.9016	7
475.1472	7
475.387	11
475.9521	8
476.1789	10
476.2781	8
476.5252	8
476.9019	8
477.3309	7
477.5345	2
477.8635	2
478.1251	9
478.299	11
478.6808	4
479.3794	6
480.2317	5
480.9333	7
481.0724	7
481.2007	7
481.4182	8
482.6149	7
483.2006	13
483.3861	3
483.5065	8
483.6392	8
483.9552	12
484.1277	8
484.3387	3
484.9926	4
485.4023	9
485.8185	7
485.9388	22
486.2607	7
486.5167	7
487.3143	6
487.7552	3
487.9851	4
488.2113	7
488.3528	8
488.5681	6
488.8814	5
490.0534	7
490.2652	8
490.4168	7
490.7533	7
490.8512	7
491.3096	2
491.8544	9
493.089	12
493.229	8
493.6121	8
494.6514	6
494.7738	5
495.2671	6
495.5011	1
496.0726	5
496.9224	13
497.2904	10
497.3861	7
497.5114	7
498.0519	8
498.8496	5
499.1301	6
499.3511	18
500.1634	10
500.3895	27
500.7692	7
501.2344	10
501.4098	8
501.6033	7
502.2758	10
502.4164	14
503.5833	8
503.9291	7
504.3517	1
505.4339	10
505.642	6
505.8217	9
506.0102	2
506.1871	8
507.3666	8
507.5037	7
507.7016	6
508.2874	51
508.4556	21
508.7326	8
508.8733	4
508.9806	9
509.1517	7
509.602	10
509.7644	4
510.7847	7
511.6766	7
511.8812	8
512.1089	7
512.4171	7
512.9073	1
513.1489	7
513.4702	4
513.608	9
513.9315	4
514.2049	8
514.4327	6
515.2139	3
515.4881	7
516.4855	7
517.1892	2
518.3776	6
518.5038	11
518.802	8
519.196	8
519.3832	4
519.8497	7
519.9825	8
520.2749	16
520.4019	7
520.7422	7
521.0185	7
521.5413	3
523.148	8
523.4435	9
523.6759	10
524.122	7
524.277	7
525.1801	7
525.377	9
525.6848	6
526.3809	6
526.9675	5
527.4086	11
527.8599	4
528.2112	7
528.3438	8
528.4567	8
528.69	8
529.9584	6
530.317	1
530.5952	7
530.9755	2
531.2552	7
531.4841	8
531.8507	5
532.463	6
533.1172	7
533.2281	1
533.8527	9
534.0381	8
534.1447	2
534.3128	1
534.7903	5
535.0077	9
535.2903	7
535.4193	11
536.0802	8
536.2628	8
536.7441	5
536.9426	1
537.0833	8
537.1999	6
537.355	6
537.4746	7
537.6217	6
537.9218	2
538.3892	6
538.5871	4
538.835	8
539.5192	7
539.9135	5
540.2224	9
540.3514	2
540.4797	8
540.6398	7
541.0414	6
541.206	7
541.6366	2
542.0353	11
542.1919	21
542.3622	9
542.935	7
543.2163	7
543.3743	7
544.248	10
544.5119	10
545.4922	4
546.8996	7
547.276	10
547.8554	10
548.1027	4
548.6444	4
549.1535	7
549.3036	9
549.5306	11
549.7453	5
549.9825	5
550.324	1
551.206	7
551.4686	6
551.6187	5
551.7979	7
552.0996	4
552.2295	6
552.6378	4
552.928	12
553.237	23
553.4155	4
553.8159	7
553.9813	8
554.0974	6
554.328	8
554.6958	17
554.925	5
555.1072	6
555.4031	11
555.5954	7
555.705	6
555.9291	13
556.1511	18
556.3347	15
556.511	14
556.7744	18
556.9376	20
557.1306	16
557.3214	10
557.4687	5
557.5993	7
557.7829	10
558.1979	14
558.359	10
558.5498	11
558.7022	6
558.9235	10
559.0889	11
559.3052	5
559.6767	7
559.8429	3
559.9481	7
560.2144	2
560.4379	17
560.5983	8
560.71	11
561.3516	7
561.6019	10
561.7594	7
561.9002	3
562.0881	7
562.258	8
562.3901	5
562.5599	10
562.7624	6
562.9663	9
563.298	9
563.629	8
563.8547	12
564.3265	54
564.5805	32
565.0262	8
565.2011	13
565.3927	15
565.5676	7
565.6828	7
566.0457	12
566.436	6
566.5766	10
566.7533	10
566.9742	6
567.2371	32
567.4334	35
567.7	16
567.9282	7
568.0447	11
568.3395	15
568.4874	7
568.6518	12
568.8111	5
569.0031	8
569.3058	12
569.4797	8
569.6318	5
569.7644	11
570.0252	19
570.1534	13
570.2874	16
570.5403	23
570.7685	15
570.9633	8
571.2299	20
571.3843	15
571.5386	12
571.7255	20
571.8327	10
572.0008	12
572.258	14
572.4978	18
572.8101	16
572.9897	9
573.3542	15
573.6976	13
573.8918	7
574.204	29
574.4946	19
574.6982	15
574.9648	23
575.0612	12
575.1909	13
575.3511	25
575.4989	16
575.6315	13
575.8706	29
576.1627	46
576.5504	39
576.8605	40
577.3011	36
577.4822	54
577.6228	37
577.8439	30
578.4178	57
578.6983	37
578.8599	36
579.1215	43
579.5941	59
579.7042	33
579.9456	32
580.2978	42
582.3853	999
582.9753	36
583.3856	98
583.5009	65
583.9191	26
584.2729	33
584.5034	43
585.2392	88
585.5618	106
585.7909	25
585.978	13
586.1157	7
586.2324	7
586.413	13
586.5282	8
586.8204	16
587.0807	27
587.2423	12
587.4308	13
587.5787	33
587.7296	15
587.8333	10
588.0348	15
588.2762	20
588.6061	11
588.9244	15
589.0571	5
589.2319	7
589.4153	15
589.5502	10
589.7946	18
590.1553	28
590.7449	28
591.0237	23
591.3721	14
591.6944	22
591.903	23
592.1985	27
592.6165	37
593.0735	30
593.6132	43
593.8088	28
594.3275	42
594.7701	61
595.0555	50
595.6749	68
600.3517	999
601.2046	662
601.6061	347
602.1669	180
603.022	119
603.3699	63
603.5344	42
603.9229	67
604.3047	43
604.5744	36
604.8425	36
605.1179	24
605.3441	27
605.8448	28
606.1123	15
606.3356	12
606.4486	13
606.6958	11
606.9226	18
607.1843	13
607.4242	7
607.6243	5
607.7337	6
607.8461	4
608.1541	11
608.2962	10
608.5485	2
608.6557	7
608.8442	1
609.0768	7
609.2965	4
609.6343	5
609.7372	11
610.0388	1
610.1816	4
610.7499	1
611.5234	7

NAME: Corbiculaxanthin-3'-acetate; FAB-EBEB; MS2; m/z
PRECURSORMZ: 642.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(O)(C1=C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=C(C)2)C(CC(O)C2O)(C)C)C)CC(OC(C)=O)CC1(C)C
INCHI: InChI=1S/C42H58O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-24,35,37,39,44-46H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,29-16+,30-17+,31-20+,32-21+/t25?,35-,37-,39+,42+/m0/s1
INCHIKEY: InChIKey=SCJRNAKKXUSBHB-AVRKXLGXSA-N
COLLISIONENERGY: 3
FORMULA: C42H58O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000033; CAS 865866-06-4; NIKKAJI J2.236.912A;
Comment: PrecursorMz=642.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1746
0.7632	2
1.722	1
3.4551	2
6.0249	1
6.8238	2
7.7363	3
9.8581	3
10.2779	2
12.9905	2
14.0029	1
15.0029	13
18.9993	2
21.4739	3
22.968	5
24.9605	2
25.9658	5
26.9867	59
28.0082	6
28.9919	56
29.9233	1
30.9778	7
31.3276	1
35.9413	1
36.9838	5
37.5666	2
37.9603	10
38.9756	105
39.7046	2
39.9869	12
40.9905	179
41.5076	3
41.9783	6
42.97	999
43.9916	5
44.9696	16
46.9603	9
48.9742	3
49.9516	29
50.9764	81
51.9807	26
52.7921	3
52.9875	121
54.0008	7
54.993	270
56.0005	11
57.0034	73
57.9974	7
58.9957	38
59.9715	11
60.2352	1
60.9716	6
61.9661	19
62.9818	57
63.5428	1
63.9832	14
64.1736	3
64.4675	2
64.7715	1
64.9858	71
65.2441	2
66.0049	20
67.0013	168
68.0159	7
68.9999	196
69.4664	3
70.0436	2
70.9898	65
71.3311	3
72.5745	1
72.752	2
72.9749	9
73.9595	20
74.9589	28
75.2215	4
75.3759	1
75.4614	1
75.6034	3
75.9725	14
76.5015	2
76.6878	2
76.9812	277
77.2404	2
77.3201	1
77.5528	3
77.7767	5
77.9849	41
78.1753	1
78.3051	2
78.4541	3
78.6678	1
78.9829	240
79.9795	36
80.6911	1
80.9985	231
81.956	18
82.2043	3
82.5513	1
82.9946	127
83.3489	2
83.9909	7
84.9808	97
85.3455	2
85.9617	16
86.957	68
87.9188	3
88.0109	3
88.2003	1
88.3898	2
88.7671	5
88.9675	32
89.286	4
89.4008	1
89.542	2
89.75	2
89.861	5
89.9978	11
90.1254	4
90.3323	3
90.4362	1
90.5732	3
90.9785	464
91.2376	1
91.3032	1
91.6362	2
91.9874	53
92.196	3
92.5471	2
92.6868	1
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450.2184	6
451.1559	4
451.2983	2
452.8547	2
452.9679	3
453.5923	3
454.1993	5
455.1609	3
455.3762	1
455.6287	2
456.1947	9
456.2976	6
456.8493	3
457.2943	11
457.5444	3
457.7534	2
458.0519	2
458.3448	3
459.0606	2
459.1714	3
459.3163	4
460.1842	8
460.3711	3
460.5952	3
460.7845	3
461.007	3
461.1456	6
461.2984	7
461.4117	1
461.9368	3
462.1657	3
463.2199	3
463.357	4
463.5787	2
464.2164	4
464.6173	2
464.9635	2
465.1568	3
465.2558	2
465.3739	3
466.0948	1
466.2517	4
466.8856	2
467.2762	3
467.8222	1
468.1867	4
469.4135	4
470.2933	2
470.4566	4
470.8577	2
471.0154	4
471.1977	2
471.4466	1
471.6044	3
471.9349	1
472.0903	4
472.2417	5
473.1161	7
473.3294	3
473.9042	3
474.2103	9
474.4616	3
474.9699	3
475.0627	3
475.3711	3
476.0103	3
476.1792	1
476.4662	2
477.0928	4
477.299	3
477.575	3
478.3228	3
478.5326	3
479.0962	3
479.203	3
479.5339	3
480.1071	3
480.3747	6
481.0247	3
481.2899	6
481.4594	3
482.0722	2
482.3383	6
482.6701	3
482.9655	1
483.2743	10
483.5554	3
483.926	3
484.17	3
484.3014	2
484.5097	3
484.8788	3
485.3041	4
486.0906	3
486.3607	3
486.5255	3
486.6086	1
487.1021	7
487.2518	4
487.4586	2
487.9331	4
488.17	3
488.372	12
489.1825	19
489.7133	3
490.035	2
490.2497	4
491.2584	6
491.3797	4
491.5936	2
492.2268	3
493.2095	1
493.3712	3
494.35	7
494.6147	4
495.1664	3
495.4415	2
495.6008	3
495.9266	1
496.7225	1
496.9413	3
497.0991	4
497.321	4
497.5851	3
498.2526	2
498.3834	4
498.496	4
499.1533	5
499.3531	5
499.5847	5
499.7123	1
500.0517	3
500.2563	5
500.3935	6
501.2222	7
501.5069	3
501.9518	1
502.2817	4
503.0812	3
503.2501	3
503.492	2
504.2678	3
504.4375	3
504.8579	3
505.207	3
505.4267	2
505.6829	4
506.082	4
506.2502	3
506.4564	6
507.1998	3
507.4282	3
507.6722	1
508.058	5
508.2948	3
508.5728	3
508.6703	2
509.1638	2
509.3659	6
509.541	3
509.724	3
509.8262	4
509.9315	1
510.1549	3
510.2706	3
510.6866	7
510.8894	3
511.0138	4
511.1707	3
511.3434	4
512.0542	3
512.4298	5
512.6469	3
513.0162	3
513.4196	4
513.6842	7
514.0567	6
514.468	18
514.6534	12
514.8096	15
515.1195	12
515.4191	16
515.5641	8
515.7773	10
516.0436	9
516.1927	3
516.4518	3
516.6619	1
516.8117	2
516.9885	7
517.3705	7
517.6417	7
517.8795	3
518.1736	6
518.4153	2
518.6326	1
519.2953	2
519.4135	4
519.7821	3
520.2412	2
520.6812	2
521.2148	1
521.4202	2
521.574	2
521.7834	5
522.007	3
522.2449	3
522.5208	4
522.7175	2
522.907	3
523.1179	4
523.4169	5
523.6445	2
524.1433	5
524.348	6
524.5486	6
524.9269	3
525.2465	5
525.475	3
525.6597	6
525.9334	4
526.1396	4
526.2634	2
526.5441	6
526.6251	3
526.7972	2
526.9947	5
527.1319	6
527.3326	6
527.6864	3
527.8498	3
528.1005	3
528.2647	4
528.5479	5
528.9572	2
529.0746	3
529.2191	5
529.4547	4
529.7585	6
529.8815	3
530.1846	3
530.2925	2
530.4122	4
530.6138	5
530.9264	3
531.1478	6
531.3374	4
531.504	10
531.6818	5
531.9698	3
532.2538	7
532.376	6
532.6419	4
532.8506	3
533.1862	4
533.7814	3
533.9489	2
534.1719	3
534.3655	4
534.5187	4
535.0496	3
535.2392	3
535.3738	7
535.6154	7
535.8141	2
536.1127	3
536.2632	3
536.412	7
536.5253	3
537.0211	2
537.1573	4
537.3893	3
537.722	3
538.118	4
538.4111	6
538.9149	4
539.1367	5
539.3854	2
539.5461	3
539.6381	3
540.2227	7
540.3193	6
540.5316	4
540.6591	2
540.7938	4
541.1424	8
541.3412	11
541.5298	3
541.7191	3
542.2737	21
542.4377	11
542.7023	5
542.8005	2
543.085	7
543.3623	15
543.5825	9
543.7838	3
544.0778	5
544.3321	7
544.4628	3
544.7426	3
544.9383	4
545.233	3
545.4819	6
545.7568	4
545.8749	3
546.0912	6
546.2069	2
546.4581	7
546.6412	4
546.7648	5
546.9154	6
547.1246	4
547.3013	9
547.5447	7
547.7103	2
547.8751	2
548.036	3
548.2373	7
548.4299	4
548.6051	3
549.0505	7
549.1749	4
549.3707	11
550.3329	53
550.6191	23
550.7888	5
551.0242	2
551.2311	4
551.9406	2
552.0571	4
552.4265	5
552.6556	3
552.8007	3
553.2581	8
553.6046	5
554.4505	3
554.5591	2
554.663	3
554.7803	3
555.3591	4
555.6692	4
555.9158	3
556.2123	6
556.3947	7
556.696	6
556.968	3
557.6952	3
558.3304	3
558.4945	2
559.1377	1
559.696	2
560.022	3
560.3384	3
560.551	3
560.7318	3
561.1483	3
561.3774	4
561.5599	3
561.6646	2
562.292	6
562.4134	3
562.545	2
562.8156	2
563.0202	5
563.2487	7
563.3851	6
563.6096	11
563.8611	3
564.3299	20
564.6409	7
564.7837	7
564.9265	4
565.3311	22
565.5326	19
565.6945	10
566.0768	5
566.3228	5
566.9242	1
567.386	13
567.5891	6
567.7264	3
567.9478	6
568.3	8
568.6055	7
568.8348	3
569.3292	5
569.6974	3
570.1077	3
570.2918	5
570.4235	3
570.5298	2
570.6894	2
571.1393	2
571.3973	3
571.5632	4
572.075	4
572.4171	2
572.5647	4
572.8751	2
573.0417	3
573.3473	4
573.4632	4
573.9227	2
574.0974	3
574.5054	3
574.9252	3
575.5809	3
576.3422	3
576.4819	3
576.9725	7
577.3266	3
577.7934	2
578.2173	3
578.4373	5
578.9716	3
579.2812	3
579.8497	3
580.2523	2
580.4603	11
580.7001	4
580.9756	2
581.1606	4
581.4462	16
581.6371	11
581.8954	3
582.4214	62
582.7907	7
583.4365	99
583.8532	6
584.1052	2
584.3801	3
584.5148	6
584.6757	4
585.3041	3
585.6139	7
586.171	6
586.7748	3
587.3415	4
587.4509	4
587.6609	2
587.9319	2
588.0595	3
588.2735	5
589.9332	3
590.6996	3
590.8122	4
591.0904	3
591.2529	4
591.3647	5
591.6271	3
592.1217	6
592.2667	4
592.7725	4
593.0539	5
593.6088	5
594.1424	9
594.5641	7
594.7941	4
594.9233	3
595.2983	6
595.621	4
595.7891	6
596.1934	9
596.4313	4
596.5605	3
596.7698	9
597.1734	5
597.4152	13
597.5801	12
597.7927	5
598.0591	6
598.4302	42
598.718	26
599.3294	78
599.5895	37
599.8448	9
600.1422	23
600.3841	23
600.6418	16
600.8885	8
601.1866	6
601.4991	11
601.7267	7
601.8592	6
601.971	8
602.2026	7
602.5325	5
602.8474	6
603.2376	3
603.3399	3
603.5144	5
603.7603	5
603.9261	5
604.0911	2
604.2346	5
604.3829	3
604.8088	8
604.9088	3
605.4514	3
605.6219	2
605.9551	6
606.4706	38
606.7336	19
606.9745	4
607.1616	4
607.3699	3
607.6378	5
607.8406	3
607.9682	4
608.0895	4
608.3232	10
608.5729	4
608.7306	8
609.1339	11
609.401	14
609.6268	9
609.7441	6
610.3345	5
610.4305	5
610.7039	7
611.0074	8
611.3213	10
611.6232	8
611.7667	4
612.0995	9
612.4903	16
612.9849	13
613.2679	15
613.6341	11
613.9369	14
614.3491	26
615.0815	20
615.2868	17
615.4548	11
615.7355	15
616.0114	20
616.2571	21
616.8969	25
617.3638	15
617.5969	20
618.021	24
618.4023	21
618.6497	18
619.1199	35
619.7073	35
619.9952	21
620.4035	40
620.6239	31
620.9553	41
621.7396	49
622.6919	46
624.4991	887
625.5079	62
625.8156	35
626.577	28
627.4193	92
627.8745	28
628.2029	19
628.7843	23
628.962	17
629.1135	8
629.3276	15
629.4625	9
630.1248	20
630.5143	14
630.9343	20
631.2742	17
631.5903	21
631.969	14
632.4079	18
632.6606	17
633.0148	22
633.6574	33
634.1788	24
634.8546	35
635.3578	34
636.2571	39
636.968	40
642.4491	999
643.3836	496
643.9567	283
644.6027	143
645.7402	87
646.3126	52

NAME: Crassostreaxanthin A; FAB-EBEB; MS2; m/z
PRECURSORMZ: 598.4
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C(CC(O2)(C)C(CC(CC(C)=O)2)C)=O)C)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1
INCHIKEY: InChIKey=KFNGKYUGHHQDEE-AXWOCEAUSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000034; NIKKAJI J2.211.920F;
Comment: PrecursorMz=598.4, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 422
27.0117	3
29.019	2
37.983	1
39.0088	5
39.9948	1
41.0216	10
42.0048	1
43	137
45.0183	1
49.9931	1
51.0116	3
52.0139	1
53.0112	5
55.0247	9
57.0428	5
58.0194	1
59.0336	1
60.9989	1
62.0131	1
63.0045	3
64.0001	1
65.0136	6
66.0339	1
67.0255	6
68.0374	1
69.0303	15
70.0664	1
71.0168	4
73.9905	1
75.0044	2
76.0074	1
77.0174	17
78.015	4
79.0235	11
80.0047	1
81.0271	10
81.9967	1
83.0316	6
85.0232	9
86.0116	1
86.9999	2
88.023	1
89.0218	4
90.0527	1
91.0374	41
92.0407	3
93.0423	16
94.0612	1
95.0562	36
96.0296	20
97.0394	45
98.0211	1
99.0268	1
100.0153	1
101.0127	2
102.0371	4
103.0399	10
104.046	5
105.0484	45
106.0597	4
107.0672	16
108.0482	1
109.0544	14
110.023	1
111.0482	21
112.0272	2
113.0629	530
114.0295	3
115.0303	36
116.0298	11
117.0394	25
118.032	4
119.0433	53
120.0246	4
121.0518	15
122.003	3
123.0259	6
125.0256	3
126.0124	3
127.0222	15
128.0188	44
129.0167	42
130.0305	13
131.0281	31
132.0284	4
132.5573	1
133.0299	20
134.0108	3
135.0177	15
136.0038	1
137.0292	7
138.0271	1
139.0158	13
140.0101	3
141.0156	36
142.0238	30
143.0346	45
144.0287	12
145.0416	31
146.023	6
147.0291	44
148.0199	3
149.0517	6
150.0105	3
151.0264	7
152.039	21
153.0406	40
154.0461	14
155.0615	999
156.0539	25
157.0667	40
158.0714	10
159.0635	25
160.079	4
161.0713	12
162.042	1
163.069	5
164.0774	4
165.0625	50
166.0725	14
166.4725	1
167.0788	31
168.0888	11
169.0982	33
170.1039	12
171.1042	24
172.0902	6
173.116	17
174.0717	3
175.0991	5
176.0743	5
177.1001	6
178.0751	27
179.0736	41
180.0833	16
181.0862	38
182.0958	13
183.0863	28
184.1124	6
185.0754	13
186.0755	3
186.5179	1
187.0868	6
188.0684	3
189.0642	15
190.0713	7
191.076	28
192.0722	18
193.075	38
194.0815	17
195.0856	37
196.0841	10
197.0939	23
198.0874	4
199.083	8
200.0623	4
201.1111	5
202.0669	15
203.0631	18
203.4808	1
204.0783	7
205.0818	20
206.0826	15
207.0918	33
208.1029	14
209.1069	23
210.0913	6
211.1055	14
212.0987	3
213.1139	8
214.0925	3
214.6068	18
215.0856	20
216.096	10
217.1101	20
218.1169	8
219.1056	20
220.1334	10
221.1369	23
222.1331	8
223.1515	17
224.1393	5
225.1446	8
226.1131	6
227.1612	6
228.1351	7
229.1266	17
230.1465	8
231.1449	20
232.1656	10
233.166	22
234.174	8
235.1745	13
236.1723	5
237.1705	11
238.166	3
239.1463	12
240.1395	4
241.1376	8
242.1393	5
243.1537	14
244.1514	7
245.162	16
246.162	9
247.167	19
248.188	5
249.175	10
250.1483	4
251.1938	7
252.1333	5
253.1404	8
254.1604	3
255.1572	11
256.1684	8
257.1706	14
258.1778	5
259.1707	13
260.1649	5
261.1861	14
262.2092	3
263.1668	8
264.1654	3
265.1549	7
266.1447	4
267.174	9
268.1597	5
269.1771	11
270.1712	5
270.6754	2
271.1624	9
272.1933	5
273.1804	8
274.1772	3
275.1917	6
276.1686	3
277.1944	5
278.202	2
279.1596	6
280.1661	3
281.1982	10
282.21	5
283.1686	8
284.192	4
285.1795	7
286.1829	3
287.1898	6
288.2237	2
289.22	5
290.1614	2
291.1724	4
292.2042	1
293.1858	5
294.2093	3
295.1775	6
296.2011	3
297.1666	6
298.1859	2
299.185	6
300.1591	2
301.1934	4
302.1837	1
303.1647	3
304.1475	1
305.1717	3
306.1929	1
307.1922	5
308.2012	2
309.1899	3
310.1677	2
311.1868	6
312.1461	3
313.1878	6
314.1268	2
315.1912	5
316.1845	1
317.1907	2
318.1732	1
319.2115	3
320.1295	1
321.1968	3
322.2039	1
323.2018	3
324.2157	1
325.2283	3
326.26	2
327.2063	4
328.2385	1
329.1993	3
330.2621	1
331.2249	3
332.2499	1
333.2513	5
334.2878	1
335.2274	3
336.2563	1
337.2361	3
338.2361	1
339.2419	3
340.1875	1
341.254	3
342.2857	1
343.2238	2
345.2722	2
346.2585	3
346.7549	1
347.2704	4
348.265	3
349.2948	2
350.226	1
351.2752	1
352.3086	1
353.2546	3
354.247	1
355.2427	2
356.2879	1
357.2744	2
358.2785	1
359.2589	2
360.3287	1
361.3078	1
363.2871	1
364.2539	1
365.3085	1
366.2957	1
367.2906	1
368.3574	1
369.3033	2
370.3004	1
371.2959	3
372.3586	2
373.3066	2
374.301	1
375.3465	1
379.2224	1
381.2882	1
382.3051	1
383.3141	3
384.2835	1
385.3311	5
386.3533	2
387.2863	1
394.2436	1
395.3021	2
397.2438	1
398.3091	1
399.3281	5
400.3361	7
401.3427	15
402.3509	3
403.3657	1
409.3032	1
410.3508	1
411.3264	1
412.2975	1
413.3235	4
414.3414	2
415.3611	13
421.3853	1
423.311	1
425.4019	1
426.3459	1
427.3428	4
428.3479	3
429.3354	18
430.2964	3
435.3714	1
442.3515	7
443.3694	5
444.389	5
445.3287	2
453.395	1
454.4171	1
458.3718	1
468.3651	1
469.3554	1
469.7154	1
470.3618	1
471.4035	2
475.4686	1
477.3415	1
484.0847	2
485.4783	1
486.401	36
487.412	1
488.2178	1
489.2914	1
491.4163	1
493.4724	1
495.3853	1
497.5051	1
498.4162	2
501.4397	1
505.2119	1
506.4054	3
512.3681	1
518.4871	1
519.4283	4
527.5017	1
537.433	1
539.4007	2
540.4311	2
541.4456	1
554.4462	2
555.471	7
556.4222	1
561.6326	1
562.3642	1
562.913	1
563.9447	1
565.35	8
567.356	1
568.5046	1
569.5551	2
570.5381	1
577.3306	2
580.6705	60
581.7072	4
583.6519	44
584.5745	3
598.6085	999
601.908	20
603.3197	9

NAME: Cyclocrassostreaxanthin A; FAB-EBEB; MS2; m/z
PRECURSORMZ: 616.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)=O)C(O1)(C)C(CC(CC(C)=O)1)C
INCHI: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1
INCHIKEY: InChIKey=YCHOPPKXFCUQHM-YTVYXYHESA-N
COLLISIONENERGY: 3
FORMULA: C40H56O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000035; CAS 256505-51-8;
Comment: PrecursorMz=616.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 434
15.0259	1
26.0102	1
27.0212	5
28.0227	1
29.0327	3
38.0139	1
39.0256	10
40.0363	2
41.0411	24
42.0393	3
43.0207	363
44.0252	2
45.0281	1
50.0152	2
51.0243	6
52.03	3
53.0403	13
54.0408	2
55.0504	38
56.0449	2
57.0554	4
58.043	2
59.0514	2
61.0318	1
62.0257	1
63.0341	5
64.0267	1
65.0438	9
66.0525	3
67.0576	15
68.0694	3
69.0581	36
70.0557	5
71.0545	11
72.0685	1
74.0238	1
75.0496	2
76.0302	1
77.0417	23
78.0511	6
79.0571	21
80.0622	4
81.0663	20
82.0533	5
83.0793	37
84.0841	2
85.0512	5
86.0289	1
87.0445	4
89.0495	3
90.0525	2
91.0647	50
92.0753	6
93.0843	27
94.079	4
95.0899	55
96.0748	15
97.0809	65
98.0615	3
99.0692	2
100.0581	1
101.0602	1
102.0629	3
103.0691	9
104.0716	5
105.0873	51
106.088	6
107.0935	23
108.0781	6
109.0946	24
110.0777	2
111.0924	23
112.0945	3
113.107	601
114.1011	7
115.0597	28
116.0656	10
117.0717	26
118.0736	6
119.0829	50
120.0793	8
121.0815	26
122.0707	6
123.0773	15
124.0679	1
125.0817	11
126.0722	3
127.0553	11
128.0485	32
129.0533	34
130.0681	13
131.0652	32
132.0695	11
132.5024	1
133.078	26
134.0657	5
135.0708	22
136.0638	6
137.0787	11
138.052	1
139.0759	18
140.0699	2
141.0442	26
142.0552	23
143.0658	41
144.0672	16
145.0755	53
146.0626	9
147.0716	29
148.0712	5
149.0719	9
150.0825	3
151.0566	5
152.0512	11
153.0798	24
154.0764	9
155.1009	999
156.0888	28
157.0987	38
158.0884	11
159.0941	36
160.0946	23
161.1051	19
162.1059	3
163.1182	8
164.104	2
165.08	22
166.0993	8
167.0998	16
168.1178	8
169.1168	24
170.1272	10
171.1309	24
172.1213	9
173.1323	19
174.1335	4
175.143	7
176.1044	2
177.1154	3
178.1026	11
179.1089	19
180.1083	8
181.1237	33
182.1183	8
183.1244	21
184.1173	8
185.1185	19
186.1297	5
187.1169	10
188.0955	2
189.1009	7
190.0776	3
191.0951	10
192.0962	7
193.1025	14
194.1049	8
195.1094	26
196.1176	8
197.1202	23
198.1203	6
199.1101	13
200.1082	4
201.1364	6
202.0767	5
203.1013	8
204.1016	3
205.0932	8
206.1117	6
207.1044	13
208.1193	12
209.1192	19
209.6007	1
210.1165	5
211.1206	14
212.1205	4
213.1193	9
214.1327	2
215.1122	8
216.1141	3
217.1196	5
218.1114	3
219.1335	8
220.1357	5
221.1588	35
222.1306	5
223.1405	14
223.6158	2
224.1367	4
225.1475	8
226.1493	3
227.1672	5
228.1684	2
229.1589	5
230.1562	2
230.6833	2
231.1492	5
232.1599	4
233.1788	13
234.1825	6
235.1791	9
236.1766	2
237.1698	7
238.1634	3
239.1495	6
240.177	2
241.1796	3
242.1211	1
243.1671	3
244.1757	2
245.1688	7
246.1923	14
246.6378	1
247.1861	11
248.174	3
249.1907	8
250.2157	2
251.2015	6
252.1924	2
253.1978	2
254.2132	1
255.175	2
256.1942	1
257.1947	2
258.1813	3
259.1888	5
260.2094	3
261.2048	5
262.208	2
263.1973	6
264.2233	2
265.2195	4
266.2224	1
267.1985	2
268.1877	1
269.201	2
270.1988	1
271.2096	5
272.2286	3
273.2352	6
274.2437	4
275.2318	4
276.2408	2
277.2167	4
278.2279	2
279.2267	3
279.7708	1
280.2314	1
281.2686	2
282.2248	1
283.2339	2
284.2513	2
285.2434	8
286.2597	23
287.2475	7
288.2452	1
289.232	3
290.2397	1
291.2414	4
292.2721	2
293.2806	2
294.2415	1
295.2361	1
296.255	1
297.2651	4
298.2574	9
299.2691	12
300.265	3
301.2292	1
302.224	1
303.2399	2
304.2175	1
305.2498	3
306.2264	1
307.2159	1
308.3659	1
309.2357	2
310.2388	2
311.2516	9
312.2519	5
313.2621	6
315.2316	1
316.2151	1
317.2453	1
318.271	1
319.2711	2
320.2314	1
321.2352	1
322.2215	1
323.2305	2
324.2414	4
325.2444	2
326.2733	1
327.2349	2
329.2616	1
331.252	1
332.2596	1
333.2336	1
334.2786	1
335.2498	1
336.2259	1
337.2763	1
338.2786	1
339.2633	1
340.2563	1
341.2494	1
343.2953	1
345.2675	1
346.2385	1
347.2596	1
348.2697	1
349.2606	3
350.279	1
351.288	3
352.2922	2
353.2644	1
355.2528	1
359.2639	1
360.3033	1
361.2913	1
362.2827	2
363.2888	3
364.2837	9
365.3078	5
366.2949	1
367.2483	1
369.3089	1
371.2526	1
373.2953	1
374.2765	1
375.316	2
376.3282	3
377.313	5
378.3093	2
379.3219	2
381.2861	1
382.3023	1
385.334	1
386.3816	1
387.3567	1
388.3431	1
389.3136	3
390.3197	12
391.3276	5
392.368	1
395.3151	1
396.3237	2
401.2921	1
402.2301	1
403.3383	2
404.3285	1
405.3284	1
417.3477	3
418.3661	5
419.3701	14
420.3192	1
429.3739	1
430.3548	1
431.3276	2
432.3882	1
433.3742	3
434.3652	1
435.3245	1
443.3241	1
444.3409	2
445.3286	3
446.3472	10
447.3481	8
448.349	4
449.3858	1
458.359	5
459.3528	1
460.3598	4
461.3619	32
462.3674	4
463.3356	1
470.4015	1
471.3903	1
473.3626	1
475.3498	1
487.3448	1
488.4109	1
489.3553	1
490.3745	1
496.4231	1
497.4055	1
501.4491	1
502.4497	1
503.3871	2
504.4106	24
505.3076	1
506.4287	1
508.3804	1
509.3832	1
510.3975	9
514.4193	1
515.4323	1
516.4485	4
517.4209	2
518.2487	1
520.054	1
520.8948	1
522.4271	2
523.3983	1
524.4346	9
530.4351	1
532.3912	1
535.4289	1
536.4194	14
537.4408	2
542.3913	1
543.4033	1
555.4256	1
557.4382	1
558.4658	4
559.4592	5
572.4752	3
573.484	26
574.3857	1
583.294	1
586.493	1
587.5074	1
588.4943	1
588.8796	1
589.7966	1
591.1917	1
592.7202	1
594.696	1
598.4921	30
599.4716	3
600.4722	4
601.4875	18
616.4394	999
621.9836	4
623.2879	2

NAME: Crocoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C)C
INCHI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23,25,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
INCHIKEY: InChIKey=UNJKJDIRJWIHLL-BQLQDKTLSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000036; CAS 21284-10-6; NIKKAJI J15.763E;
Comment: PrecursorMz=550.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1765
13.9928	1
14.9855	2
22.9325	4
24.9571	2
25.9662	12
26.9696	56
27.9704	6
28.976	57
29.9563	1
30.9561	10
36.9639	8
37.6403	1
37.9359	12
38.9547	149
39.9688	21
40.9719	260
41.9748	5
42.9738	140
43.9954	3
44.9688	7
47.8787	1
48.9418	4
49.114	2
49.941	46
50.4837	1
50.9565	101
51.2425	1
51.9648	33
52.7293	1
52.963	143
53.9874	6
54.9773	353
55.9825	6
56.5604	2
56.9947	113
57.4827	1
57.9833	3
58.9775	19
60.4063	2
60.6645	1
60.9592	8
61.9519	34
62.9503	80
63.1441	1
63.4929	1
63.6447	2
63.9544	12
64.1814	1
64.9636	127
65.2327	1
65.5101	1
65.9645	17
66.9751	183
67.9852	7
68.6942	1
68.9789	183
69.9773	4
70.9589	37
71.6562	1
71.8519	1
72.9802	7
73.1318	1
73.3884	1
73.9425	29
74.6719	1
74.9475	34
75.1658	3
75.3333	2
75.4727	2
75.6443	1
75.8187	9
75.9744	26
76.1086	2
76.2433	2
76.3687	3
76.498	2
76.9506	360
77.1814	6
77.3299	2
77.5147	2
77.5832	1
77.9581	69
78.2057	1
78.4557	2
78.9636	294
79.1968	2
79.4161	1
79.602	2
79.9707	38
80.2254	2
80.3713	1
80.9717	387
81.3036	1
81.504	2
81.9659	7
82.5013	1
82.9797	79
83.2483	1
83.5351	1
83.9962	3
84.967	98
85.5594	1
85.9368	16
86.123	1
86.954	22
87.2076	1
87.3795	1
87.6779	1
87.9571	8
88.2445	2
88.4215	3
88.6146	2
88.9604	57
89.1416	5
89.2329	4
89.4063	2
89.6096	1
89.9504	14
90.3001	3
90.4077	3
90.5315	3
90.9606	620
91.2465	4
91.3976	2
91.6912	1
91.9707	82
92.3439	1
92.4624	1
92.6429	4
92.9837	375
93.3194	1
93.5354	2
93.664	1
93.9763	22
94.3028	1
94.5402	2
94.9914	241
95.3657	1
95.4465	1
95.6873	2
95.8153	1
95.9836	8
96.0534	4
96.1885	2
96.9906	21
97.5194	1
97.985	13
98.2762	2
98.9743	5
99.9644	2
100.6361	1
100.9523	20
101.1692	3
101.2533	2
101.4192	4
101.5363	1
101.6322	2
101.9714	41
102.2447	3
102.471	3
102.9729	112
103.1889	3
103.2745	1
103.3577	1
103.9739	54
104.2518	2
104.4819	3
104.9832	683
105.2544	3
105.3552	1
105.4784	2
105.6805	2
105.9837	50
106.4861	2
106.6348	2
106.9961	272
107.4057	1
107.522	1
107.6115	1
107.9812	19
108.4242	2
108.9869	91
109.8651	3
110.0187	7
110.7779	1
110.9777	12
111.3798	2
111.8144	2
111.9249	4
112.0289	4
112.2852	2
112.3791	1
112.4932	2
112.6296	2
112.7731	5
112.9861	12
113.1512	4
113.3469	5
113.5912	5
113.9488	28
114.1298	3
114.3714	6
114.4727	3
114.9574	359
115.2545	3
115.4046	5
115.4815	3
115.9579	123
116.9532	317
117.4144	7
117.5866	2
117.9602	60
118.1416	4
118.4075	2
118.4998	2
118.5999	3
118.9632	555
119.3314	2
119.5265	1
119.7331	3
119.9802	39
120.2692	4
120.4246	3
120.5389	1
120.9848	257
121.2039	6
121.3196	3
121.4268	2
121.6357	1
121.9732	39
122.2932	3
122.4478	3
122.5685	2
122.9865	373
123.3501	3
123.4418	2
123.6076	2
123.7011	2
123.8645	5
124.0261	7
124.5416	1
124.7161	3
124.9484	10
125.173	4
125.4499	3
125.6325	4
125.9492	30
126.3794	2
126.9452	136
127.3136	5
127.465	5
127.9411	400
128.2758	5
128.4016	6
128.4994	8
128.9358	413
129.2293	3
129.4966	3
129.9445	167
130.2623	2
130.3437	1
130.5275	3
130.9459	337
131.2597	4
131.3413	2
131.9546	78
132.3179	3
132.4302	2
132.5468	3
132.9546	220
133.2955	3
133.4092	4
133.9447	19
134.3051	1
134.4622	1
134.5675	1
134.9565	35
135.2284	2
135.4091	1
135.9563	11
136.0619	5
136.26	2
136.4459	1
136.612	2
136.9517	16
137.3954	2
137.7039	1
137.9519	9
138.2333	2
138.3991	4
138.69	9
138.9438	62
139.1438	2
139.2689	2
139.9473	33
140.0706	10
140.2845	5
140.9407	331
141.3279	5
141.5072	4
141.9462	294
142.4649	7
142.9559	462
143.3476	4
143.9516	137
144.226	2
144.9695	402
145.2822	6
145.4847	4
145.9777	32
146.2446	2
146.456	3
146.9863	131
147.2491	2
147.5469	4
147.6892	3
148.0065	10
148.1077	4
148.2251	2
148.3251	2
148.4213	3
148.5213	2
148.9738	21
149.3253	3
149.4353	2
149.5316	2
149.9752	20
150.1142	6
150.2913	4
150.4841	2
150.9888	50
151.2149	7
151.3471	3
151.9625	172
152.2791	10
152.9797	192
153.3022	6
153.4353	3
153.5696	3
153.9884	101
154.2729	2
154.374	2
154.4689	3
154.9891	297
155.382	5
155.5473	3
155.9977	188
156.2921	2
156.9982	345
157.4805	3
158.0159	67
158.3833	4
159.02	127
159.3801	5
159.5959	2
159.8653	8
160.0527	12
160.2225	2
160.4339	3
160.5734	3
161.0357	39
161.4027	2
161.536	2
161.7192	3
162.0219	9
162.123	4
162.4499	4
162.5283	2
163.0032	42
163.2544	3
163.4581	6
164.0385	28
164.343	6
164.476	4
165.0168	360
165.4489	6
166.0321	129
166.4151	4
167.0237	234
167.3942	5
167.5453	4
168.0386	94
168.4638	2
169.0365	277
169.5361	4
170.0339	96
170.3728	2
170.4577	2
171.0332	174
171.5056	4
172.0637	25
172.386	1
172.5649	4
173.0466	67
173.5088	2
173.914	10
174.062	18
174.3599	3
174.5093	1
174.7361	5
175.0513	31
175.5758	6
175.9994	36
176.3683	3
177.0352	43
177.2497	11
178.0201	197
178.2806	5
178.3806	3
179.0152	302
179.3058	6
180.0172	98
180.3367	10
181.018	262
181.3869	6
181.5656	4
182.0239	87
183.0253	228
183.4604	2
183.608	2
183.7646	11
184.0554	51
184.3259	3
184.5426	3
185.0478	84
185.3101	5
185.4169	3
185.644	5
186.0491	20
186.2501	3
186.3614	2
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467.7621	1
468.0136	1
468.1748	1
468.3702	2
468.7823	3
469.2132	5
469.4989	4
469.7358	2
469.9131	2
470.0871	2
470.2175	3
470.3714	2
470.5093	7
470.8258	2
471.0479	1
471.2735	5
471.412	2
471.5545	5
471.6683	1
472.0993	1
472.3221	2
472.5597	3
472.7812	3
473.1199	6
473.3688	1
473.5596	2
473.9485	5
474.3018	2
474.4598	3
474.8005	2
475.2108	3
475.3534	2
475.5415	5
475.6412	2
475.842	3
476.081	5
476.1727	4
476.399	4
476.5737	3
476.721	3
476.8288	2
476.9961	4
477.259	6
477.5417	9
477.6861	5
477.8612	3
478.1667	6
478.4227	14
478.6693	2
479.4206	32
479.8103	8
480.0109	2
480.1833	5
480.4287	4
480.5945	2
480.8164	3
481.0891	8
481.2857	8
481.517	8
482.0405	13
482.3975	16
482.6161	13
482.7692	6
482.9324	2
483.1122	5
483.3469	6
483.5107	3
483.605	2
483.7434	5
483.9259	4
484.0302	2
484.1907	3
484.3693	1
484.5378	3
484.6735	2
484.8293	2
485.06	3
485.2666	3
485.4285	2
485.5442	1
485.6652	2
485.9501	6
486.1346	2
486.3052	3
486.5426	4
486.8054	2
487.0702	4
487.4307	2
488.2955	4
488.4794	4
488.9965	2
489.1295	2
489.3984	2
489.5469	2
489.6888	2
489.7884	1
490.0821	2
490.2754	3
490.3998	3
490.549	7
490.6513	4
491.0527	2
491.3892	10
491.632	11
491.7812	2
491.9431	3
492.2301	5
492.4094	9
492.6576	2
492.774	2
492.9607	3
493.3821	16
494.3751	75
494.6306	24
494.8214	8
495.1118	3
495.4236	2
495.5514	3
495.6732	4
495.9167	2
496.1617	5
496.2574	2
497.4632	2
497.9632	2
498.3593	2
498.5896	1
499.0467	3
499.2796	2
499.4249	2
499.8258	2
500.3981	2
501.3352	2
501.4577	1
501.9028	1
502.3915	2
502.5267	4
502.7142	2
503.0174	2
503.1644	2
503.2259	1
503.4331	1
503.6169	4
503.8235	2
503.9004	1
504.0641	1
504.1878	1
504.3656	3
504.5635	6
504.6477	1
505.0876	6
505.3108	2
505.5555	1
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506.0041	2
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506.3209	8
506.5456	8
506.7013	2
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507.5203	3
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508.451	3
508.6616	2
508.9565	2
509.1303	2
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509.938	4
510.0992	1
510.2864	4
510.4101	2
510.7759	1
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511.252	3
511.3804	5
511.5195	3
511.6365	2
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514.5786	6
514.6996	1
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517.408	14
517.616	9
517.9224	4
518.1412	5
518.2844	4
518.4717	2
518.7219	4
519.4056	4
519.7267	4
520.0519	4
520.2499	6
520.4199	8
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520.8187	2
521.0234	4
521.1659	1
521.3058	2
521.3834	1
521.5587	9
521.6938	6
521.7989	2
522.0579	3
522.5517	8
522.741	3
522.9512	2
523.0542	3
523.3962	2
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523.8057	6
523.9636	8
524.1222	8
524.331	6
524.4622	4
524.5793	4
524.8323	8
524.9655	3
525.2479	14
525.4835	9
525.6367	7
525.8033	19
525.9914	7
526.1915	7
526.559	12
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527.077	7
527.2831	15
527.6232	10
527.9464	18
528.1185	9
528.567	19
528.8661	15
529.083	18
530.3408	24
531.3015	30
532.5668	125
532.8185	68
534.3993	60
535.5356	999
536.4222	34
536.6251	24
537.0831	12
537.3477	6
537.7421	11
538.0261	10
538.3709	8
538.7306	11
539.1022	10
539.322	9
539.6407	7
539.8926	9
540.0881	11
540.287	11
540.5235	9
540.8048	13
540.9984	10
541.2944	11
541.6039	6
542.1444	13
542.5557	14
543.2289	13
543.7621	21
543.9838	18
544.8581	31
545.0403	23
545.5843	43
550.389	999
551.327	564
552.2264	236
553.1138	133
553.8669	65
554.9689	41
555.2535	33

NAME: Cryptocapsin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)C(C(C)(C)1)(C)CC(C1)O)C)C)C
INCHI: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1
INCHIKEY: InChIKey=ITZNDVRDABSNRE-VUWSZMCHSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000037; CAS 7044-42-0; LIPIDBANK VCA0047; NIKKAJI J15.385K;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 678
14.0151	1
15.023	2
26.0226	4
27.0276	32
27.6444	1
28.0402	5
29.0404	36
31.0279	3
37.029	2
38.0034	6
39.0362	76
40.0357	9
41.0498	223
42.0572	5
43.048	186
44.0364	2
45.0457	2
47.0103	1
49.0275	1
49.4007	1
50.0234	14
51.0319	45
52.0327	16
53.0437	113
54.0545	7
54.6311	2
55.0582	355
56.0728	7
56.5499	1
57.0753	67
58.0653	1
59.0728	9
60.2107	1
61.0595	2
62.0295	9
63.041	30
64.0437	10
64.3102	1
65.0482	74
66.0614	18
67.0643	153
68.0638	7
69.0705	500
69.5656	1
70.0579	4
71.0585	74
73.0627	2
73.7214	1
74.0317	6
74.5426	1
75.0715	15
75.6494	3
76.0369	9
77.051	246
77.6771	3
78.0571	38
79.0611	246
79.6959	2
80.0619	25
81.0767	292
82.0593	13
83.0911	869
84.0992	7
84.6302	1
85.105	145
86.0599	5
86.6368	1
87.0631	7
88.01	4
89.0486	22
89.2609	5
90.0872	12
91.0769	555
92.0805	54
93.0915	349
94.0965	15
95.1017	304
96.0921	10
97.0989	52
98.0751	4
99.0716	32
100.0295	1
100.5373	1
101.0495	9
101.4481	2
101.7131	2
102.0754	28
103.0796	104
104.0817	49
105.0949	772
106.1033	60
107.1032	328
107.6721	2
108.1024	32
109.114	999
110.0767	9
111.0836	42
112.0668	5
113.0555	11
113.6207	3
114.0605	9
115.0617	282
116.0685	116
117.0727	338
117.5821	2
118.0744	62
119.0869	759
120.0956	67
121.0853	335
122.0738	30
123.0961	122
124.0424	5
125.0891	251
126.0543	13
127.0779	212
128.0564	342
129.0593	437
130.0662	178
131.0703	467
132.0755	99
133.0833	374
134.0937	28
135.0654	112
135.5527	1
136.0473	10
137.0827	50
137.7051	1
138.06	5
138.3334	1
139.0534	36
140.0909	21
141.0574	302
142.0706	285
143.0766	517
144.0836	168
145.0847	631
146.084	62
147.0982	214
148.0924	15
149.1267	36
149.5387	2
150.053	11
151.0891	45
152.0857	107
153.0887	169
154.0941	100
155.1003	355
156.106	211
157.1168	530
158.1102	109
159.1142	688
160.1473	44
161.1431	166
162.1411	8
163.1188	29
164.0943	13
165.1188	288
166.1242	102
167.1275	229
168.1355	94
169.1424	325
170.1458	114
171.1485	293
172.149	53
173.1545	188
173.6994	4
174.1664	18
175.1762	119
176.1298	24
176.5692	3
177.1694	84
178.1115	149
179.1125	228
180.1128	98
181.1165	275
182.1381	126
183.1274	315
184.126	70
185.1308	199
186.1492	35
187.1582	106
188.152	17
189.1249	81
190.0668	31
191.1096	114
192.1187	88
193.1096	232
194.1226	106
195.1204	323
196.1259	92
197.1248	248
198.1241	49
199.1298	113
200.1447	21
201.1616	83
202.1024	61
203.1203	107
204.1127	29
204.5361	3
205.1171	106
206.1221	78
207.1246	177
208.1218	81
209.1297	256
210.1467	60
211.1468	134
212.1416	27
213.1774	57
213.7115	5
214.1949	13
215.1228	67
216.1252	31
217.128	63
218.1691	39
219.1466	112
220.1624	55
220.6573	35
221.1582	225
222.1632	51
223.173	133
224.1526	24
224.4879	3
225.1938	76
226.1742	16
226.6003	3
227.1988	50
228.1756	27
228.5889	3
229.1604	51
230.1653	32
230.5504	3
231.1588	65
232.1645	40
233.1851	104
234.174	35
235.1881	104
236.1733	26
236.5886	3
237.1984	89
238.2063	19
239.1999	74
240.1954	13
241.1985	38
242.1976	21
243.2029	59
244.1572	20
245.1866	53
246.2105	30
247.1834	81
247.6061	2
248.1742	28
249.2036	67
250.1891	20
250.6769	4
251.2118	61
252.2333	24
253.2434	58
254.2435	21
255.2379	33
256.2193	19
257.1775	38
258.2021	17
259.2271	48
260.2318	21
260.5878	6
261.2132	62
261.6635	1
262.2067	17
262.5791	1
263.2314	57
264.2387	15
265.205	51
266.2527	19
267.2285	56
268.2414	22
269.256	44
269.6735	2
270.2518	10
271.1991	30
272.2012	13
273.2219	39
274.2104	12
275.2286	42
276.197	15
276.6856	2
277.2394	34
278.2451	11
278.6513	1
279.26	32
280.256	15
281.2388	37
282.2352	8
282.5827	1
283.2216	19
283.8354	1
284.2466	13
285.2319	21
285.7335	1
286.2382	8
286.5298	2
287.2491	36
288.2352	9
289.2466	26
289.7864	2
290.2242	6
290.6294	1
291.2344	26
292.2657	12
293.2794	27
294.2283	8
295.238	13
295.6615	2
296.2317	7
296.7086	1
297.2034	16
297.5175	2
298.2197	9
299.2141	22
300.1078	6
300.7037	2
301.23	27
302.2458	8
303.244	25
303.6237	1
304.2349	7
305.2676	17
305.6742	2
306.2308	11
306.4371	4
307.2699	9
307.6202	3
308.2691	5
309.2105	11
309.5967	2
310.222	6
311.1951	19
312.2218	4
313.2146	23
314.2046	9
314.5777	2
315.2349	17
316.197	6
316.4736	3
317.244	31
318.2512	10
319.2555	23
319.6602	2
320.2868	10
321.3064	18
322.2577	4
323.2032	9
324.332	5
325.2407	14
325.6712	1
326.2761	5
327.2312	9
327.6425	2
328.024	3
328.3177	6
329.291	17
330.2332	7
331.3128	19
332.3196	25
333.2934	24
334.2242	9
334.5876	2
335.2654	5
336.2859	3
337.3155	6
338.2395	1
339.2366	6
339.8761	2
340.3055	2
341.3298	9
341.8174	1
342.317	6
342.7033	2
343.276	15
344.2964	8
344.7275	1
345.3213	22
346.3315	15
347.324	14
347.7733	1
348.3719	3
349.2347	6
349.505	1
349.7633	1
350.2859	1
351.255	8
352.3035	9
353.2655	13
354.3412	9
355.3004	10
355.8788	1
357.2433	19
358.3316	14
359.3186	27
360.3503	31
361.3687	6
361.63	3
361.9301	1
362.3692	2
362.8696	1
363.2938	6
363.6493	1
364.2992	4
365.2987	23
366.3387	9
367.319	12
367.7286	1
368.2816	5
369.3504	11
370.3387	5
371.3076	5
372.2976	7
372.7685	1
373.3302	3
374.4401	2
375.2827	4
376.3376	2
376.6171	1
377.306	17
378.3179	20
379.2955	10
380.342	6
381.3318	4
381.8761	1
382.389	3
383.3387	18
384.3393	8
385.3311	14
385.7156	2
386.3439	7
387.2986	7
387.7579	1
388.367	4
389.2784	5
389.723	1
390.3561	4
391.2828	15
392.2948	6
392.8249	1
393.3115	4
393.7832	1
394.3478	2
394.815	1
395.3602	7
396.3398	5
396.7637	2
397.4049	19
398.3278	27
398.7607	2
399.3391	14
400.3641	7
401.3278	2
402.0157	1
402.275	1
403.3378	2
404.2538	3
404.6178	1
405.2793	4
405.5726	2
406.1189	1
406.541	1
406.8913	1
407.291	7
407.6787	1
408.1982	1
408.526	2
408.8674	1
409.3615	5
409.7059	2
410.3482	15
411.3845	15
412.3745	47
413.366	167
414.3951	4
415.3195	6
416.3024	2
416.4672	1
417.3333	18
418.3868	10
418.7405	2
419.3535	16
420.3922	3
420.8734	1
421.4156	2
422.3754	5
422.8486	1
423.3817	12
424.3476	13
425.3915	11
426.3232	4
426.7037	2
427.3763	13
428.0429	1
428.3815	2
429.3045	5
429.6611	1
430.3084	6
430.6666	1
431.3364	25
432.2776	8
432.8336	2
433.5037	3
433.7285	2
434.3896	1
434.8213	1
435.5454	1
435.8302	1
436.25	3
436.5799	3
436.8662	2
437.412	1
438.3867	4
439.213	5
440.4053	21
441.3548	214
442.3313	8
443.3379	7
444.3221	15
445.3589	18
445.686	4
446.8625	11
448.0511	3
448.9756	3
449.4845	4
450.3401	1
451.2093	2
451.7827	1
452.4688	3
453.0139	1
453.3502	2
453.7181	1
454.0229	2
454.4613	5
455.0785	3
455.448	7
456.4022	20
458.6063	19
461.3927	23
462.4291	22
463.4131	5
464.0702	2
464.5157	2
465.3183	4
465.6334	1
466.6252	2
467.4489	8
468.1962	2
468.8069	1
469.2346	2
469.5723	1
470.4068	2
472.6943	6
473.5109	10
474.5033	10
475.4536	19
476.4266	575
477.1038	9
477.4402	5
478.3202	2
478.646	3
479.5171	4
480.3521	3
480.639	2
481.4786	3
482.4145	32
483.4298	20
484.3475	10
484.7899	2
485.3733	3
485.7662	2
486.4352	3
486.7291	2
487.2481	5
487.6096	2
488.4181	43
489.4111	47
490.3322	1
491.2954	1
491.597	1
491.9946	1
493.5671	3
494.5575	4
494.8396	2
495.0992	1
495.3378	2
495.632	1
496.4559	19
497.46	5
497.6957	2
498.3336	5
499.2042	4
499.5675	2
499.9893	3
500.3271	3
500.6228	1
500.9966	1
501.381	2
502.0145	2
502.5325	3
503.025	3
503.8268	3
504.6196	2
505.1437	1
505.9336	1
506.2069	2
506.5463	2
506.8557	1
507.5616	4
508.4282	4
508.7977	1
509.4811	3
510.4841	9
511.2831	7
511.5454	6
512.4254	15
513.3414	2
513.7206	2
514.2559	2
514.8841	2
515.8752	1
517.8876	1
518.369	1
518.7049	2
518.8893	1
519.4547	2
520.2316	1
520.5691	1
520.9155	2
521.295	4
521.5995	1
522.4695	1
523.527	5
523.7866	2
524.4526	7
525.4172	14
525.8419	1
526.4465	4
527.3482	2
527.7578	1
528.361	1
528.8172	1
529.5959	1
530.1857	2
530.6344	2
531.9596	5
532.7445	1
533.2203	2
533.7081	2
534.2095	1
534.6553	3
535.4899	13
536.1128	3
536.5707	3
537.5044	9
538.4262	14
539.5057	42
540.5988	7
540.9937	4
541.2504	3
541.9066	3
542.4622	5
543.2056	5
544.0766	5
545.4643	10
546.5096	11
547.1945	9
550.5714	143
551.5569	29
552.5064	51
553.5618	604
568.4383	999
571.2966	311
572.8414	83
574.1432	42

NAME: beta-Cryptoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C)C
INCHI: InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
INCHIKEY: InChIKey=DMASLKHVQRHNES-FKKUPVFPSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000038; CAS 472-70-8; CHEBI 10362; KEGG C08591; LIPIDBANK VCA1013; NIKKAJI J5.952H; PUBCHEM 10784;
Comment: PrecursorMz=552.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 538
15.0342	2
26.0274	5
27.0375	36
28.0424	4
29.0495	41
31.0286	3
37.0196	3
38.0375	11
39.0419	90
40.0444	11
41.0564	228
42.0628	3
43.062	128
44.0378	2
45.0459	4
49.0378	2
50.0335	23
51.0415	58
52.0509	23
53.058	115
54.0695	5
55.0738	344
56.0843	6
57.0885	96
58.086	1
59.0755	15
60.0382	1
61.0409	3
62.041	17
63.0547	52
64.0457	11
65.0606	97
66.0676	16
67.0774	167
68.0766	5
69.0914	454
70.0859	3
70.5285	1
71.079	25
73.0678	1
74.033	13
75.0622	20
75.6257	1
76.064	13
77.0628	307
78.0658	62
79.0754	315
80.0817	34
81.0908	363
82.0902	8
83.1024	99
84.0758	2
85.0894	82
86.0489	6
87.0587	11
88.0734	5
89.0856	36
90.0785	13
91.0902	701
92.0966	65
93.1077	480
94.1151	27
95.122	366
96.1014	9
97.1227	23
98.0687	6
99.0824	5
100.0306	2
101.0871	12
102.0832	39
103.0981	124
104.1044	59
105.1125	999
106.1193	88
107.1235	457
108.1203	26
109.1345	195
110.1095	7
111.1204	19
112.0734	2
113.0835	8
114.1043	14
115.083	380
116.0896	139
117.0937	398
118.1006	79
119.1063	982
120.1094	97
121.1165	340
122.125	21
123.1188	104
124.1179	5
125.133	10
126.0619	20
127.0756	139
128.0742	445
129.0809	536
130.0847	210
131.0952	581
132.0986	108
133.1073	508
134.1091	44
135.1098	152
136.113	8
137.1282	58
138.0925	8
139.0743	63
140.1283	23
141.0806	386
142.0914	355
143.0992	664
144.1093	196
145.1135	710
146.1215	66
147.1263	227
148.1431	18
149.1359	71
149.5975	3
150.1131	15
151.1091	49
152.0991	145
153.1038	215
154.1135	107
155.1214	448
156.1301	269
157.1382	628
158.1486	122
159.157	398
160.1634	50
161.1721	134
162.1661	11
163.1526	36
164.1342	25
165.1277	337
166.1429	122
167.1435	294
168.1486	126
169.1558	441
170.1609	157
171.1668	352
172.1663	66
173.1735	223
174.1688	21
175.1886	143
176.1332	34
177.1754	76
178.1212	178
179.1268	292
180.1316	128
181.137	329
182.143	127
183.1482	386
184.1513	82
185.162	192
186.1506	34
187.1653	105
188.1509	17
189.1257	101
190.1124	39
191.1095	124
192.1242	121
193.1324	252
194.1411	129
195.1433	339
196.1475	95
197.1578	277
198.1716	43
199.1701	107
200.1521	24
201.1731	84
202.119	82
203.1467	130
204.1335	45
205.1321	123
206.1427	95
207.151	217
208.1568	80
209.166	241
210.1799	48
211.1929	116
212.1963	23
213.18	47
214.1843	11
215.1589	88
216.1568	41
217.1667	106
218.1684	44
219.182	123
220.1917	58
221.1976	153
222.2153	44
223.209	121
224.2117	25
225.2379	74
226.1939	28
227.2148	40
228.1794	33
229.1862	75
230.1717	35
231.1879	86
232.1871	40
233.1982	102
234.2227	34
235.2202	94
236.2209	25
237.2364	76
238.2349	15
239.2164	66
240.2041	16
241.2166	50
242.1991	24
243.2167	65
244.21	28
245.2109	72
246.228	30
247.2223	82
248.2358	20
249.2452	64
250.239	19
251.2548	53
252.2142	24
253.2402	57
254.2287	20
255.2408	52
256.2257	22
257.2296	50
258.2339	20
259.24	53
260.2565	23
261.2529	56
262.2787	13
263.2641	45
264.2599	13
265.2735	42
266.2641	15
267.2782	49
268.2547	19
269.265	50
270.2698	15
271.2599	29
272.2634	15
273.2686	35
274.2827	11
275.2928	35
275.7753	6
276.2856	22
277.2743	26
278.2895	10
279.2831	32
280.2667	12
281.2841	32
282.274	16
283.2787	32
284.2822	9
285.2948	31
286.2653	8
287.2839	25
288.2984	8
289.2898	26
290.2726	7
291.2703	20
292.2975	7
293.297	18
294.2778	8
295.2691	17
296.2664	9
297.2932	21
298.285	10
299.2742	15
300.2972	6
301.2795	17
302.2678	7
303.2885	18
303.7484	1
304.3007	7
305.3028	15
306.2611	8
307.2885	14
308.3103	5
309.2824	12
309.8147	1
310.3134	7
311.2976	13
312.2952	3
313.2871	12
314.2675	3
315.3185	15
316.2713	4
317.2993	17
318.3053	5
319.3013	18
320.2607	8
321.3187	13
322.327	6
323.3105	7
324.3029	3
324.6631	1
325.3073	8
326.2942	2
327.3107	9
327.6594	1
328.3151	4
329.3048	14
330.4064	6
331.3274	13
332.3353	8
333.3272	20
334.3442	6
335.3379	12
336.32	5
337.3198	10
338.3405	6
339.3171	4
339.9394	1
340.3366	3
340.7809	1
341.3327	7
342.3569	6
343.3209	9
344.3631	5
345.32	12
346.3684	19
347.3448	12
348.3508	9
349.3422	14
350.347	5
351.3343	7
352.3335	2
353.3225	5
354.3589	2
355.3286	5
356.338	2
357.3505	10
358.3912	4
359.3642	17
360.3417	8
361.3622	11
362.3488	14
363.3209	7
364.4376	4
365.3966	3
366.347	2
366.8221	1
367.3785	5
367.7401	2
368.3881	4
369.4056	4
369.8582	1
370.4008	3
371.3607	5
372.3325	4
373.3678	6
374.4283	4
374.7086	1
375.3813	12
376.4067	6
377.4441	4
378.1864	1
378.7634	1
379.3671	3
379.742	1
380.3458	1
381.3777	4
382.3935	2
383.3991	5
383.9957	1
384.4299	3
384.8139	1
385.4106	8
385.7356	1
386.4269	7
387.4005	7
387.7728	1
388.4481	7
389.3347	2
390.3218	2
391.4126	5
392.2803	1
393.3905	3
393.7202	1
394.4343	10
395.4043	3
395.9086	1
396.4262	1
397.4038	6
398.3919	4
398.7484	1
399.4259	13
399.9215	1
400.4871	6
401.4066	6
402.406	5
402.8341	1
403.4247	7
404.4109	3
405.4564	3
406.4311	2
406.5891	1
407.4516	7
408.4457	2
409.3823	1
410.0087	1
411.3946	3
412.4363	11
413.4309	6
414.4286	5
415.4485	12
416.4123	5
416.811	1
417.4194	4
418.4768	2
418.8489	1
419.357	3
420.4456	3
421.36	2
422.3896	2
423.8819	3
425.3286	4
426.0069	2
427.3637	3
428.4073	16
430.542	10
432.4701	2
432.8856	2
433.418	4
434.3822	1
434.7949	1
435.4546	1
437.3317	4
441.9586	19
443.8279	9
445.4814	15
446.4762	17
447.5289	1
448.3106	1
449.4953	2
450.4993	1
451.4876	3
452.4356	9
453.4975	3
454.5034	3
456.4649	7
457.3526	6
458.4549	7
459.4715	15
460.4926	826
461.166	6
462.1783	2
462.7599	1
463.4912	2
463.8464	1
464.3808	2
465.5251	3
465.7813	1
466.4771	3
466.9183	1
467.5106	4
468.4508	7
468.9617	1
469.5629	1
470.3967	2
471.5015	5
472.5057	14
473.5159	23
474.1811	1
475.2047	1
476.3425	1
477.3545	1
478.5299	2
479.0862	1
479.499	2
479.8452	1
480.4341	1
481.3352	2
481.6326	2
482.4998	2
483.4557	3
484.4473	1
484.8011	1
486.4011	1
487.4254	1
488.2248	1
489.2626	1
490.4234	1
490.7343	1
491.445	2
491.8078	1
492.4193	1
493.4722	2
494.5252	4
495.4775	3
495.9011	1
496.498	4
497.5555	1
498.3229	1
498.9139	1
499.508	1
500.1643	1
500.9362	1
501.594	1
502.123	1
502.4889	1
502.846	1
503.5188	2
504.412	1
506.0779	3
507.4792	4
508.443	4
509.4942	2
510.5439	3
511.5227	1
512.6953	2
514.1815	2
515.1945	1
515.9326	1
516.9531	1
517.8539	1
518.6186	4
519.4677	8
520.5195	5
521.4959	10
522.4931	12
523.4193	2
524.4743	2
524.8664	1
525.5427	1
526.3077	1
534.5005	71
535.5724	30
536.5303	65
537.5713	302
538.5811	12
552.4133	999
555.9523	73
557.2205	25
558.5272	12
560.0411	6
561.3643	4

NAME: beta-Cryptoxathin-5,6-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)3)C(C)(C)CCC3)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C)C
INCHI: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1
INCHIKEY: InChIKey=CMOLUFWHADIFGS-VESOQFFVSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000039; CAS 188116-19-0; NIKKAJI J777.869D;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 592
14.0369	1
15.0403	3
26.0297	4
27.0391	33
28.0461	3
29.0527	38
31.0344	4
37.0357	3
38.0322	9
39.0467	92
40.0482	10
41.0603	250
41.5798	1
42.0605	7
43.0429	664
44.0579	4
45.0503	6
49.0478	2
50.0339	21
51.0469	61
52.0535	22
53.0613	121
54.0598	5
55.0738	375
56.0817	8
57.0888	94
58.0582	3
59.075	15
61.0338	3
62.048	15
63.0534	50
63.4721	1
64.0583	12
65.0648	99
66.0695	18
67.0781	183
68.0833	9
69.0898	579
70.0685	10
71.0725	62
72.0653	1
73.0602	3
74.0437	12
75.0623	21
75.4317	2
76.0483	13
77.0684	333
78.0767	63
79.0792	334
80.0835	35
81.0918	412
82.0917	11
83.0981	180
83.5367	1
84.0655	2
85.0886	102
86.0724	6
87.0702	149
88.0602	6
89.0679	32
90.0806	12
91.0957	716
92.1029	62
93.111	499
94.1133	26
95.1211	418
96.109	13
97.121	47
98.0764	5
98.5901	1
99.0899	11
100.0871	2
101.0875	15
101.494	3
102.1003	37
103.1046	135
104.112	60
105.1147	999
106.1205	92
107.1269	505
108.1182	32
109.1311	256
110.1005	8
111.1167	37
112.0732	2
112.2772	1
113.106	29
114.1257	14
115.0894	360
116.0948	142
117.0991	378
118.098	72
119.1119	900
120.1165	82
121.1211	381
122.1041	33
123.1129	232
124.1108	5
125.1032	74
126.0751	18
127.081	135
128.0854	428
129.0897	530
130.0925	207
131.0978	528
132.1003	102
133.1108	533
134.1116	41
135.1121	141
136.0964	29
137.1232	71
138.1304	6
139.0807	65
140.1011	22
141.088	376
142.0953	354
143.1009	630
144.1089	197
145.1151	704
146.1182	71
147.1278	250
148.1203	20
149.1332	71
150.1066	15
151.1088	71
152.1035	142
153.1047	220
154.1153	112
155.1225	449
156.132	270
157.1382	629
158.1522	115
159.153	449
160.1603	55
161.1656	163
162.1618	15
163.1504	54
164.1567	24
165.134	335
166.1376	112
167.1504	285
168.1525	122
169.1635	405
170.1697	159
171.1709	375
172.1671	63
173.1811	217
174.1887	22
175.1899	134
176.1363	27
177.1701	75
178.1335	166
179.1345	265
180.1447	132
181.147	329
182.1499	125
183.1535	371
184.1677	82
185.1668	217
186.1722	41
187.174	120
188.1663	24
189.1434	97
190.1498	40
191.1281	132
192.1284	108
193.1336	277
194.1394	116
195.1501	334
196.1584	90
197.1586	289
198.1666	43
199.1737	136
200.1597	24
201.1851	80
202.1332	81
203.1568	115
204.1433	45
205.139	112
206.1425	82
207.1551	205
208.1653	88
209.1716	216
210.1741	49
211.1828	136
212.1979	24
213.196	63
214.2032	14
215.1644	93
216.1653	40
217.1637	83
218.1742	42
219.1793	118
220.1979	65
221.1995	164
222.2176	40
223.2098	129
224.22	24
225.2189	70
226.2021	26
227.2237	49
228.1844	28
229.1937	64
230.1996	31
231.1987	85
232.1937	35
233.2096	100
234.2141	38
235.222	95
236.2156	30
237.23	79
238.2288	14
239.2293	68
240.2551	16
241.2286	52
242.1921	19
243.2351	65
244.2184	24
244.6537	2
245.2122	64
245.6418	3
246.2474	30
247.2332	74
248.2383	19
249.2496	62
250.2422	17
251.2468	56
252.2371	23
253.2497	60
253.6834	2
254.2553	18
255.2459	38
256.2441	18
257.2177	33
258.2165	18
259.2392	43
260.2637	18
261.2502	50
262.2384	14
263.2594	49
264.2777	12
265.2801	38
266.2518	15
267.2813	46
268.255	12
268.7464	1
269.2792	34
270.2372	9
271.2737	32
272.2292	14
273.2689	36
273.797	2
274.2971	11
275.29	31
276.2715	15
277.3093	27
278.3178	11
278.659	1
279.3104	24
280.3106	14
281.3243	30
282.325	16
283.2654	19
284.3035	6
284.7621	2
285.305	26
286.3022	13
287.2967	26
288.2974	6
289.3115	26
290.2814	8
291.3137	22
292.3108	8
293.3258	16
294.2951	7
294.6089	2
295.281	15
296.2849	8
297.2741	12
298.3006	9
299.2992	27
300.2521	5
301.3015	21
302.2755	5
303.2972	22
304.3132	5
305.3042	15
306.2864	7
307.3016	13
308.3021	4
309.2924	11
310.2635	4
311.2735	12
312.2882	7
313.2956	11
314.2378	5
315.3021	12
315.6783	1
316.328	6
317.308	14
318.3193	7
319.316	14
320.3069	8
321.3353	14
322.334	8
322.7568	1
323.2838	7
324.2903	2
325.2926	15
326.3561	3
327.3155	8
327.6985	1
328.3153	2
328.594	1
329.3168	13
330.2887	4
330.7552	1
331.3397	13
332.3712	8
333.3594	18
334.3924	6
335.3765	22
336.3934	3
336.8178	1
337.3123	7
338.3117	3
339.3039	6
340.4034	2
340.7894	1
341.3571	5
342.3155	3
343.3828	9
344.3251	3
345.3689	12
346.3591	8
347.3585	13
347.7911	2
348.3983	4
349.3428	5
350.3501	1
351.3381	5
352.3353	34
353.3609	7
353.7641	1
354.5406	1
355.3814	6
356.4209	2
357.3725	8
358.4004	5
359.4055	13
359.8475	1
360.3897	8
361.3247	5
362.3705	2
363.3506	5
363.757	1
364.3787	4
365.3606	14
366.377	3
366.6536	1
367.3488	5
367.9109	1
368.4028	3
369.3748	5
369.9281	1
370.4591	1
371.373	7
372.4082	9
372.6938	2
373.4244	5
373.9549	1
374.445	3
374.9052	1
375.4373	5
376.3579	5
377.346	6
377.799	1
378.391	7
379.4137	4
380.3079	2
381.3338	3
381.8259	1
382.4466	2
383.4055	6
383.8199	1
384.4528	1
385.4493	8
386.413	13
387.4532	12
388.4381	34
389.4186	6
390.4472	3
390.6628	1
391.3995	9
392.4133	2
393.3913	3
394.2046	1
394.5356	2
394.7574	1
395.3985	3
396.4068	3
397.3912	4
398.3893	3
399.4413	4
400.4471	5
400.8683	1
401.4245	6
402.4544	4
403.3375	3
403.4965	1
404.1787	1
404.4936	1
405.3568	2
406.3936	2
407.3184	2
407.6656	1
407.896	1
409.4181	4
410.4763	4
411.4569	4
412.469	20
413.4407	7
414.429	4
415.4414	3
415.8053	1
416.4389	9
417.417	3
417.841	1
418.4417	2
419.477	3
420.3595	2
420.773	1
421.435	2
422.4873	12
423.4454	3
424.39	4
425.4232	8
425.8185	2
426.5163	3
426.9371	1
427.4643	3
428.586	1
429.4368	3
430.4734	2
431.4277	10
432.4181	3
433.3231	4
433.7547	1
434.4695	5
434.8546	1
435.4211	2
436.4208	2
437.3861	5
437.641	2
438.308	3
438.8717	2
439.4489	11
441.1957	10
441.7805	3
442.6308	1
443.3897	2
444.4141	3
445.4701	4
445.8646	1
446.3041	3
446.8352	2
447.3768	5
448.4991	6
449.5389	4
450.5083	3
451.3593	3
452.5014	3
453.408	5
454.5759	3
454.9947	2
455.5021	8
457.801	7
459.5463	6
460.518	4
461.4284	6
461.8093	1
462.5427	5
463.4412	3
463.7247	1
464.3082	1
465.4678	4
466.4055	3
467.4753	9
468.4986	12
469.4815	3
471.236	4
472.9185	5
474.4062	5
475.5186	18
476.5261	185
477.5831	4
478.5952	1
479.5623	3
480.3733	1
481.4652	4
481.8978	2
482.5031	8
483.5378	5
484.5817	4
485.2027	2
485.5987	1
485.9107	1
486.5302	2
488.5315	87
489.5322	16
490.0979	1
491.2533	2
492.4673	1
492.8214	1
493.5298	2
494.4753	6
495.4555	4
495.9778	1
496.4897	2
497.4565	2
498.0539	1
498.5493	1
498.9412	1
499.4622	1
500.4951	1
500.8255	1
501.4982	1
502.1259	1
503.4459	1
504.3244	1
505.1219	1
505.5004	1
506.0802	1
506.6134	1
507.5282	3
507.9758	1
508.5031	4
508.8321	1
509.5517	3
510.5303	19
511.4819	4
511.9225	1
512.5054	2
513.3926	2
513.6849	2
514.175	1
515.1613	2
515.8133	2
516.9211	3
517.4937	1
517.7441	1
517.9689	1
518.741	1
519.6391	2
520.3048	1
520.972	1
521.4833	1
521.9062	1
522.332	2
522.7564	1
523.3698	4
523.7432	2
524.5395	9
525.5458	14
526.5387	2
527.4236	1
528.1722	1
528.6882	1
529.1682	2
529.5223	1
530.8154	2
531.4935	2
531.9691	2
533.0974	2
534.1388	4
535.4323	9
535.9245	2
536.5593	3
537.5168	9
538.4848	17
539.5519	9
540.6266	17
541.2451	3
543.7461	5
550.6187	73
551.6535	15
552.5697	25
553.6082	174
568.4164	999
571.5606	90
572.8349	31
573.9412	15

NAME: beta-Cryptoxathin-5',6'-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)3)C(C)(C)CC(C3)O)C)C)=CC(C21C)(C(CCC2)(C)C)O1
INCHI: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,40+/m1/s1
INCHIKEY: InChIKey=LLQCIZOXARRMDO-HGTNRAFMSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000040; CAS 29291-23-4; NIKKAJI J819.777F;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 664
15.0403	3
19.0085	1
23.0063	4
25.0214	1
26.0119	4
27.0328	41
28.048	5
29.0443	45
30.0429	2
31.0297	7
35.9851	1
37.0065	2
38.0272	13
39.0365	103
40.0471	13
41.0541	274
42.0552	8
43.0429	400
43.4588	1
44.0579	5
45.0406	10
49.0225	1
50.0262	25
51.0403	73
52.0345	25
53.0534	140
54.0485	9
55.0693	400
56.0805	16
57.0831	136
58.0709	4
59.0727	24
60.0511	4
61.0385	4
62.0339	15
63.0428	50
64.0452	11
64.4858	1
65.0601	108
66.0576	21
67.0709	201
68.0689	11
69.085	547
70.0746	9
71.0725	62
71.7303	1
72.0251	2
72.4604	1
73.0884	4
74.0351	11
75.0574	30
75.5549	2
76.0323	11
77.0548	357
77.486	3
78.068	73
79.0705	381
80.0797	48
81.0893	444
82.0666	13
83.0931	142
84.0882	5
85.086	111
86.0331	8
87.0727	37
88.0232	4
88.3154	1
89.0692	41
89.5003	5
90.0896	18
91.0829	796
92.0887	81
93.0968	561
94.1017	40
95.1082	476
96.0973	23
97.1002	46
98.0621	7
99.116	13
99.5418	1
100.0282	3
100.2362	2
100.735	2
101.0678	13
101.3838	3
102.0754	44
103.0783	129
104.0883	66
105.1015	999
106.1125	109
107.1177	537
108.1023	58
109.1231	297
110.0819	17
111.1007	42
111.4709	1
112.0919	4
112.2932	1
113.0499	21
113.5749	3
114.0736	16
115.0747	379
116.0868	155
117.0816	411
117.5977	3
118.0886	91
119.0998	961
120.0976	115
121.1049	480
122.096	50
123.1021	209
123.6523	2
124.0986	12
124.4758	1
125.0842	51
126.0479	17
127.081	168
128.0704	440
129.0719	552
130.0774	228
131.0842	616
132.0811	121
133.0971	566
133.6557	4
134.0937	82
135.0997	261
136.0703	43
136.4615	1
137.1067	92
138.0642	15
138.5682	3
139.0766	73
140.0693	34
141.0756	375
142.0801	379
143.0843	660
144.095	221
145.1054	755
146.1015	90
147.1097	283
148.1091	50
149.1234	149
150.0856	23
151.1116	88
152.0923	167
153.0851	219
154.0956	119
155.1113	467
156.1165	283
157.1241	626
158.1297	170
159.1432	480
160.1505	64
160.5423	3
161.1557	210
162.1364	30
163.1377	71
163.5149	7
164.1241	33
165.1241	387
166.122	134
167.1306	301
167.6295	4
168.1383	140
169.1494	437
170.1385	159
171.1553	395
172.1529	85
173.1627	260
174.1788	38
175.1743	161
176.1406	49
177.1531	103
178.1107	167
179.1188	285
180.1204	152
181.127	324
182.1328	132
183.1363	370
184.1519	91
185.1468	215
186.135	46
187.1525	128
188.1104	29
189.1148	135
190.1355	56
191.1209	164
192.1097	126
193.1135	265
194.1178	140
195.1328	350
196.1253	110
197.1486	327
198.145	62
198.4763	5
199.1535	130
200.1309	45
201.1505	77
202.0957	92
203.1308	138
204.113	54
205.1304	189
206.1396	94
207.1348	208
208.1349	90
209.147	240
210.1495	65
210.6842	4
211.1698	140
211.6511	4
212.1877	37
213.1713	94
214.1698	26
215.1601	110
216.1537	56
216.5039	5
217.155	133
218.1509	61
219.1589	133
220.1805	72
221.1733	176
222.1928	47
223.1967	159
223.6179	4
224.1966	37
225.1795	104
226.1627	33
227.1974	66
228.1639	38
229.1631	76
230.1865	41
231.1826	95
232.1879	44
233.1891	113
234.217	65
235.2015	94
236.1718	36
237.2037	81
238.2083	33
239.1884	69
240.2127	18
241.2301	59
242.1877	34
243.1911	62
244.1905	46
245.1873	65
246.1756	46
247.22	95
247.7203	3
248.206	23
249.2085	89
250.1937	33
251.2351	74
252.2062	38
253.2159	67
254.2318	19
254.6021	3
255.2268	64
256.2235	33
257.2147	49
258.2003	34
258.549	3
259.2318	68
260.2239	24
261.2251	44
262.2311	23
263.2285	46
263.8105	3
264.2232	20
265.2329	41
266.1795	21
267.2415	68
268.2417	23
269.2334	49
270.2431	40
271.2516	52
271.6046	5
272.2646	26
272.6642	3
273.2792	38
274.2557	19
275.2399	41
276.2612	17
276.6273	3
277.2635	39
278.2529	24
279.2307	34
280.2471	23
281.2534	39
282.2896	36
283.2535	56
284.2858	24
285.2694	36
285.7695	4
286.2593	21
287.2641	36
287.7126	1
288.2278	19
289.2509	23
290.2193	12
290.6541	2
291.2738	26
292.2249	14
293.2651	23
294.2685	12
295.2736	32
296.2641	15
297.283	40
298.2829	37
299.2637	41
300.258	9
301.2348	24
302.2296	12
302.578	3
303.2616	23
304.2079	14
305.3057	26
306.2494	15
307.2674	23
308.1655	7
308.4772	2
309.2656	25
310.2769	11
311.2631	30
312.2867	13
312.511	5
313.2317	16
313.5824	2
314.2928	11
315.262	17
315.7377	1
316.2789	8
316.606	3
317.2946	25
318.2836	13
318.7105	1
319.2625	16
320.3352	12
321.243	24
322.2551	15
323.2868	12
324.2561	7
324.7296	1
325.172	11
326.1699	7
327.2708	11
327.6299	1
328.3153	7
329.2691	12
329.5941	2
330.2872	15
331.286	25
332.3073	8
332.834	1
333.2984	27
334.3224	21
334.7422	3
335.3005	26
335.7666	3
336.3011	94
336.7315	2
337.3272	20
338.2983	11
339.2994	11
340.311	4
340.6642	2
341.2931	11
341.7104	2
342.323	9
343.28	13
343.8853	3
344.3191	12
345.3077	20
346.3233	24
347.3525	46
348.282	18
349.3174	49
350.3158	11
351.3053	25
351.7411	1
352.3069	50
353.2699	11
354.2897	7
355.3052	8
356.2581	8
356.4658	4
357.3142	12
358.2719	11
359.3278	20
360.2851	12
361.2934	26
362.3122	30
363.3446	51
363.905	3
364.3383	10
364.8256	2
365.3412	23
366.3471	9
367.2606	5
368.2787	6
368.8335	1
369.3494	8
370.3604	7
370.6999	3
371.2817	12
371.7709	1
372.3513	8
372.7924	1
373.3452	19
374.3882	11
375.3387	27
375.7661	1
376.334	12
376.8109	3
377.3236	9
378.3087	15
378.8335	3
379.3853	8
380.3214	7
381.3727	8
382.3763	5
383.3502	9
384.3331	7
384.6952	1
385.3011	12
385.771	2
386.413	12
387.3364	18
387.7166	3
388.3977	43
389.3213	13
390.3603	7
391.3141	17
392.277	9
393.3928	11
393.8002	1
394.3948	25
395.3191	3
396.4053	9
396.7679	3
397.3523	13
398.3563	6
399.4039	9
400.2747	7
400.4905	4
400.8069	3
401.3945	24
402.3974	36
402.8637	4
403.4065	20
403.7334	4
404.3947	30
405.0486	5
405.4181	6
406.3682	5
407.4007	6
407.7209	3
408.4512	3
408.9975	2
409.3507	4
409.5214	2
410.3671	5
411.2638	7
411.5407	3
412.3926	13
413.3823	15
414.3557	11
415.3815	36
416.364	19
416.9107	2
417.3916	10
418.3698	13
419.3406	13
419.925	1
420.3265	7
420.5603	5
420.9888	3
421.5099	4
421.8287	1
422.4229	32
423.0771	4
423.4588	6
423.8391	4
424.4919	4
425.4037	13
426.3321	7
427.331	8
427.8087	2
428.3539	18
428.7808	4
429.3904	19
430.3626	13
431.3753	19
431.8053	3
432.3641	16
433.3905	10
434.3646	8
435.3687	7
435.6684	3
436.4643	7
437.1778	5
437.4971	8
437.8733	4
438.2346	7
439.272	11
439.9107	2
440.5645	15
441.4791	9
442.1089	4
442.4344	6
443.3087	5
443.8996	3
444.3496	13
444.6436	3
445.4041	19
446.3311	15
447.3273	17
447.9634	7
448.4946	7
449.4159	7
450.4828	5
450.9886	3
451.3547	4
452.4308	5
453.0973	3
453.444	4
453.7382	4
454.4888	13
457.3917	14
458.3152	16
460.4161	46
461.4644	14
462.3867	10
462.9912	3
463.5012	2
463.7427	3
464.0847	4
464.3997	4
464.9023	5
465.4603	7
465.9359	4
466.4235	3
467.0987	3
468.3981	11
469.2399	9
469.8372	3
470.475	10
471.4956	13
472.3557	15
473.2743	20
474.3506	15
475.4586	39
476.442	288
477.0366	6
477.7588	6
478.1087	4
478.5111	5
478.8775	3
479.3116	6
479.6269	4
480.2892	6
480.905	2
481.4232	7
481.7341	1
482.4746	8
483.3188	7
483.5963	4
483.9893	4
484.4602	11
485.0182	3
485.5056	5
485.8492	3
486.4897	33
487.3553	8
487.6568	6
488.4714	235
489.4107	17
490.0033	4
490.4865	3
490.7731	3
491.1512	4
491.7365	4
492.4207	3
493.4338	7
494.4483	10
495.547	6
496.4207	11
497.4294	10
498.3932	5
498.7926	3
499.2715	1
499.6934	1
500.2594	5
500.6363	4
501.1994	3
501.9381	1
502.5523	4
502.9458	3
503.539	2
503.8769	4
504.1607	4
504.5031	4
505.3067	4
505.7197	2
505.954	1
506.3641	5
506.8087	4
507.4456	8
507.74	4
508.416	7
508.9944	3
509.5006	13
510.5108	18
511.5223	9
512.9475	9
514.0042	5
514.3144	8
514.7356	10
515.3367	8
516.3094	14
517.0995	12
517.7816	12
518.5026	12
518.8879	10
519.4322	11
520.0964	11
520.6271	11
521.2959	10
521.7292	9
522.4775	14
522.7774	8
523.4297	18
524.505	63
525.4693	242
526.2147	13
526.5807	10
526.9302	4
527.6367	5
528.0267	3
528.8892	7
529.5372	11
530.3143	9
531.543	11
532.3907	15
533.252	14
535.1682	46
536.4647	26
537.3862	31
539.3043	260
540.4435	81
541.6654	14
543.0916	15
545.4576	19
550.437	603
551.4658	73
552.5096	57
553.5032	441
556.5372	25
568.4794	999
570.2833	426
571.0638	208
571.8127	89
572.8004	47
574.6797	20

NAME: beta-Cryptoxathin-5,8-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)C
INCHI: InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t34-,36?,40+/m0/s1
INCHIKEY: InChIKey=DCWLOCNJVDYFMA-PAZCZHIKSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000041;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 638
14.0307	1
15.0081	2
22.9928	1
25.0223	1
26.0252	5
27.0364	38
28.0397	6
29.049	40
30.0288	1
31.0268	3
37.0155	3
38.0343	9
39.0406	101
40.0482	14
41.0561	224
42.0531	8
43.0461	305
44.0611	5
45.0449	5
49.0456	2
50.0273	26
51.0414	67
52.0524	30
53.0568	123
54.0541	5
55.0715	324
55.7185	1
56.0874	9
57.0877	171
58.0825	3
59.0727	27
60.0616	1
61.0478	4
62.0374	14
62.6684	1
63.0546	54
64.0429	14
64.4502	1
65.0625	96
66.0779	27
67.0733	176
68.0785	14
69.0874	459
70.0915	9
70.4864	1
71.0737	25
72.0799	1
73.0248	2
74.0449	14
75.0524	22
75.6721	2
76.0644	13
77.0585	312
77.5368	3
78.0642	71
79.0755	323
80.0722	44
81.0868	358
82.0816	13
82.592	2
83.0905	114
83.6061	1
84.0971	3
85.0873	86
86.047	9
87.0447	14
88.0347	6
89.0717	37
89.3736	4
90.0768	17
91.0906	699
91.7116	2
92.0977	85
93.1059	484
94.1082	38
94.5283	3
95.1146	463
96.0986	27
97.108	42
97.7365	1
98.0699	8
99.0677	5
99.3615	1
100.1041	3
101.098	11
101.4218	2
102.0872	35
103.0941	123
104.1054	74
105.1107	931
106.1165	110
107.1217	420
107.6191	2
108.1129	45
109.1218	216
110.1324	16
110.7041	1
111.118	27
112.0119	4
112.5547	1
113.114	13
114.0869	16
115.0828	339
116.0922	132
117.095	359
118.0994	83
119.1052	876
120.1043	107
121.1117	377
122.0947	66
123.1034	195
124.085	21
125.0747	277
126.0602	24
127.0837	117
128.0772	402
129.0815	471
130.0856	185
131.0937	513
132.1058	130
133.1067	480
134.1074	51
134.5773	3
135.0956	204
136.0923	103
137.1094	126
137.6943	1
138.0656	13
139.0738	60
140.1136	24
141.0839	327
142.087	309
143.0954	565
144.0964	174
145.1096	634
146.1029	81
147.1111	287
148.1035	32
149.1234	126
150.1052	30
151.1004	280
152.1049	160
153.1005	187
154.1069	93
155.1169	382
156.1208	238
157.1367	560
158.1438	119
159.1488	359
160.1533	56
161.1529	168
161.6001	3
162.1506	55
163.1461	131
164.1397	34
165.1326	473
166.1291	110
167.1419	254
168.144	115
169.155	362
170.1612	150
171.1624	315
172.1586	71
173.1641	191
174.1646	44
175.1757	171
176.1235	37
177.1716	93
178.1264	171
179.133	264
180.1461	276
181.1455	587
182.1428	125
183.1506	343
184.1548	80
185.1625	208
186.155	64
187.1496	118
188.1505	37
189.1463	145
190.1197	57
191.1295	125
192.1155	98
193.1351	288
193.6839	10
194.138	122
195.1385	293
196.1497	98
197.1543	265
198.1537	64
199.1535	124
200.1597	37
201.1592	90
202.1144	60
203.1351	134
204.1318	38
205.1376	109
206.1454	79
207.142	193
208.1595	97
209.1586	204
210.1611	48
211.1669	128
212.1877	44
213.1945	76
214.1626	17
215.1543	94
215.5363	4
216.1726	37
217.1622	76
218.1771	33
218.6512	5
219.1793	127
220.179	52
221.1966	368
222.1957	56
223.1952	120
224.2141	35
225.2057	72
226.1788	32
227.2076	51
228.1844	29
229.1908	72
230.1967	35
231.1987	71
232.1952	50
233.1993	109
234.2024	83
235.203	106
236.1995	35
237.2169	87
238.2259	24
239.2118	75
240.201	23
241.2183	52
242.2273	20
243.2219	53
244.1993	23
245.2078	57
246.2166	30
247.2302	112
248.2251	25
249.2158	69
250.2348	26
250.599	2
251.2586	72
252.2459	34
253.2438	58
254.2215	20
255.2297	42
256.2309	22
257.2221	48
258.2121	19
258.6623	3
259.2436	50
260.218	23
261.2399	41
262.1456	13
263.2623	42
264.2556	24
265.2521	47
266.2769	23
267.2665	44
268.255	22
269.2585	37
270.2416	13
271.2545	45
272.2588	24
272.6584	4
273.2689	39
274.2734	24
275.2605	26
276.2759	13
277.2074	27
278.2691	17
279.2912	31
280.2855	10
281.2741	29
281.784	2
282.2851	18
283.2491	30
283.7962	20
284.2961	33
285.2961	44
286.2918	46
287.2997	60
288.2663	11
289.2701	23
290.2785	9
290.6866	2
291.3108	19
292.2545	10
292.7724	2
293.2636	21
293.678	3
294.2922	9
295.2677	21
296.3056	18
297.2563	34
298.2992	22
299.2726	99
300.298	14
301.2852	22
302.2548	9
303.2809	21
304.3177	18
305.2834	18
306.2924	9
307.2719	12
308.2842	6
309.2805	19
310.2724	12
311.2795	38
312.2911	34
312.7116	3
313.3015	35
313.6998	1
314.3939	5
315.2709	13
316.2655	7
317.2812	17
318.3282	10
319.3026	17
320.3084	12
321.2817	20
321.8339	2
322.2745	7
322.6615	3
323.3061	15
324.3216	9
325.2956	72
326.2906	8
327.2857	8
328.2647	5
328.6447	2
329.3287	12
330.3259	10
331.2905	10
332.343	9
333.3267	23
334.3522	14
334.7437	2
335.299	16
336.2743	7
337.3078	29
338.2998	6
338.5754	2
339.28	8
340.2455	4
340.5971	2
341.2841	9
342.238	7
343.3023	11
344.2863	8
345.3256	24
346.3666	11
347.3257	20
347.9149	2
348.3476	9
349.3115	21
350.2949	8
350.5978	4
351.3083	32
352.3233	491
353.2982	26
354.3136	3
354.657	1
355.35	8
356.3433	15
357.3501	23
358.3765	9
359.3711	23
360.3972	39
361.3232	12
362.2674	5
362.62	2
363.3431	17
364.3249	11
365.3472	83
366.3531	6
367.4205	3
367.8601	2
368.1801	1
368.5045	2
369.3329	8
370.3334	5
371.3939	18
372.4022	24
373.3602	23
374.3912	7
375.3372	9
375.7422	1
376.3684	8
376.76	2
377.3326	18
377.6465	3
378.3745	33
379.3598	12
380.269	3
381.3099	3
382.3599	8
383.3457	9
384.2972	5
385.4313	10
386.4025	130
387.3843	51
388.4231	393
389.3273	17
390.3783	12
391.3815	35
392.3698	5
393.4317	3
393.6549	2
394.3199	2
394.7004	1
395.3206	7
395.5199	4
396.4682	4
397.4137	11
398.3383	3
398.8434	1
399.293	7
399.5088	4
400.3647	4
401.3825	31
402.357	5
403.39	10
404.3842	3
405.4959	3
406.3667	3
407.3289	5
408.4093	3
408.6054	2
409.4241	9
410.4614	3
410.9329	1
411.3371	2
411.9449	1
412.3956	8
412.7998	2
413.3703	4
413.9708	1
414.4724	5
415.3456	12
416.4299	135
417.3706	15
417.9009	2
418.3473	11
418.6379	3
419.3961	30
420.4793	3
421.3647	7
422.4319	141
423.4214	7
424.3871	3
424.9186	1
425.4157	7
426.067	2
426.4639	3
426.8532	1
427.4658	2
428.3824	4
428.598	2
429.3934	8
429.8008	1
430.427	9
431.3843	24
432.4211	7
433.38	2
433.8476	1
434.3346	2
435.3762	5
435.7823	1
436.4013	3
436.8555	1
437.5585	2
438.3755	3
439.1956	1
439.6888	2
440.2001	3
440.584	4
441.0593	1
441.3652	3
441.917	1
442.2214	1
442.6203	4
443.4542	7
444.4381	6
445.4116	12
445.9921	1
446.4737	5
447.2808	4
448.4496	20
449.4819	10
450.4003	2
450.7784	2
451.5453	5
452.4969	4
452.8121	1
453.387	2
454.4558	3
456.699	7
458.4727	14
459.4174	11
460.3471	9
460.785	3
461.4568	14
461.8393	2
462.4632	8
463.3407	4
464.2812	3
464.5377	1
465.0223	1
465.5338	4
466.362	2
467.3972	6
472.9591	43
474.4782	40
475.4736	155
476.457	93
477.6222	5
477.9825	2
478.3595	2
478.6102	2
479.3836	3
479.7546	2
480.0925	1
480.531	4
481.4562	4
482.2538	3
482.8516	2
483.3743	3
484.4122	7
485.5657	5
486.4357	13
488.4774	999
489.4782	24
489.9793	4
490.6185	3
491.1137	2
491.5369	3
491.7755	1
492.0846	1
492.5708	2
492.8365	1
493.5238	3
494.4393	4
495.403	3
496.4972	5
497.3108	5
497.6981	1
497.9203	1
498.4247	3
498.74	2
499.5552	3
500.1859	1
500.5057	4
501.0042	2
501.3871	1
501.5658	1
502.668	1
502.9203	2
503.2852	2
503.8769	1
504.5572	1
505.0709	1
505.2856	1
505.8068	2
506.3475	1
506.6284	1
506.9379	1
507.4636	4
508.41	6
509.4751	5
509.9998	3
510.5423	39
511.4714	5
512.0259	2
512.4755	6
512.7288	2
512.9685	1
513.4751	4
513.7254	2
514.5078	4
515.1493	1
515.4955	1
515.9047	1
516.6407	2
517.056	2
517.2839	1
517.9869	1
518.2943	1
518.6046	1
518.7905	1
519.4247	3
520.2493	2
521.1534	2
522.485	6
523.4957	21
524.5215	27
525.5023	7
526.4757	6
527.5616	2
527.9427	1
528.3042	2
528.7287	3
529.1997	3
529.6873	1
530.1463	1
530.5829	2
531.0735	2
531.3855	2
531.6736	1
531.9722	1
532.4463	6
532.7823	1
533.5566	3
534.1118	4
534.6129	3
535.4053	6
536.4347	5
537.4417	15
538.4863	16
539.4814	17
540.5366	4
541.2722	5
541.8185	6
542.4775	6
542.8934	4
544.6439	10
550.5496	138
551.5138	39
552.5321	68
553.5347	530
568.3804	999
571.8143	75
573.1621	25
574.1153	12

NAME: beta-Cryptoxathin-5',8'-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C=CC=C(C)C(C=3)OC(C32)(CCCC(C)(C)2)C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+/t34-,36?,40-/m1/s1
INCHIKEY: InChIKey=WEJIOGMJJWSQFC-UQPOSZEYSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000042;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 512
15.0317	2
26.0288	3
27.0346	22
28.0379	2
29.0452	27
31.0193	2
37.0266	2
38.0272	6
39.0395	61
40.044	8
41.0551	140
42.0521	4
43.0439	190
44.0547	2
45.0546	4
49.0357	1
50.0306	14
51.0392	36
52.0446	17
53.0534	71
54.0609	4
55.0681	206
56.0725	6
57.0831	61
58.0721	1
59.0669	11
61.0361	2
62.0304	9
63.0475	30
64.0559	7
65.0577	64
66.0707	14
67.0733	101
68.0689	5
69.085	232
70.0818	5
71.0737	24
73.059	1
74.0388	9
75.0647	13
76.0434	8
77.056	188
78.068	40
79.0705	199
80.0747	37
81.0856	191
82.0816	7
83.0931	78
84.0794	2
85.086	58
86.0597	4
87.0562	6
88.0627	3
89.0705	21
90.0614	8
91.0841	421
92.0861	42
93.102	320
94.1056	22
95.1017	341
96.096	10
97.108	18
98.0608	3
99.0768	4
100.0766	1
101.1006	7
102.0754	21
103.0888	71
104.1001	35
105.1028	526
106.1112	60
107.1164	272
108.101	63
109.1138	172
110.1031	7
111.1153	16
112.1105	2
113.1033	6
114.0695	7
115.072	202
116.0828	76
117.0897	216
118.0886	45
119.1025	494
120.1016	62
121.1036	284
122.0893	48
123.1007	134
124.0945	5
125.0964	11
126.0602	10
127.0714	72
128.069	232
129.0746	281
130.0801	107
131.0855	308
132.0907	69
133.0999	266
134.0965	37
135.0942	261
136.0868	37
137.1012	39
138.0614	6
139.0614	30
140.0776	14
141.0742	197
142.0843	189
143.0884	348
144.0978	114
145.104	387
146.1085	47
147.1111	173
148.1021	29
149.115	330
150.1052	19
151.1116	31
152.0867	81
153.0921	112
154.1041	60
155.1099	228
156.1208	145
157.1283	353
158.1367	73
159.1404	212
160.1392	36
161.1416	99
162.1421	23
163.1518	76
164.1581	108
165.1524	543
166.1333	73
167.1376	149
168.144	68
169.1494	225
170.1555	88
171.1553	203
172.1558	47
173.1627	138
174.1603	23
175.1686	93
176.1207	20
177.163	183
178.1178	93
179.1216	146
180.129	66
181.1256	181
182.1371	73
183.1392	210
184.1448	54
185.1468	122
186.1407	30
187.1453	66
188.1362	13
189.1234	68
190.1254	27
191.1424	185
192.1356	96
193.125	135
194.1308	67
195.1328	177
196.1469	54
197.1457	159
198.1306	33
199.1507	83
200.1467	19
201.1505	51
202.1072	44
203.138	84
204.1433	28
205.1679	419
206.1381	56
207.1377	106
208.1522	46
209.1484	121
210.1509	32
211.1611	83
212.1645	25
213.164	47
214.1655	13
215.1514	61
216.1493	27
217.1652	74
218.1887	58
219.1604	70
220.1732	35
221.1762	78
222.187	28
223.1879	78
224.1966	22
225.2043	50
226.1802	20
227.2003	35
228.1727	20
229.1747	45
230.1821	19
231.2045	76
232.1922	23
233.1906	53
234.2083	24
235.2074	58
236.2097	18
237.2008	48
238.2142	18
239.2045	37
240.2098	14
241.2052	48
242.1848	17
243.2102	50
244.2081	14
245.2005	34
246.2005	15
247.2082	42
248.2427	15
249.2188	38
250.2275	12
251.2277	32
252.218	17
253.2188	31
254.1921	11
255.2297	55
256.2338	22
257.2324	36
258.2518	27
259.223	28
260.2224	9
261.2237	29
262.2252	8
263.2343	25
264.2541	13
265.2314	26
266.237	10
267.2444	34
268.2698	12
269.2615	51
270.2697	30
271.2826	55
272.2705	11
273.2497	19
274.2513	7
275.2399	21
276.2184	10
277.2015	20
278.2676	5
279.2735	19
280.25	8
281.2726	39
282.2837	20
283.2831	88
284.2887	24
285.2887	22
286.2682	6
287.2715	13
288.2781	5
289.2701	16
290.2666	5
291.2753	16
292.2723	5
293.2695	22
294.2937	8
295.278	38
296.2878	26
297.2815	23
298.2784	6
299.2444	9
300.2462	3
301.2393	9
302.2533	5
303.2557	11
304.2791	12
305.2626	12
306.2523	4
307.2615	23
308.2798	9
309.2864	65
310.2769	7
311.2824	8
312.2837	8
313.2659	7
314.3255	4
315.265	10
316.2269	5
317.2544	10
318.2926	5
319.2714	17
320.2831	8
321.2787	32
322.2908	7
323.3136	8
324.3395	2
325.2658	4
325.6292	1
326.3352	1
327.2664	5
328.3362	2
329.2945	7
330.3021	3
331.2651	10
332.2834	5
333.3029	19
334.3091	9
335.3154	32
336.3116	477
337.3153	23
338.3281	4
339.207	3
339.6793	1
340.3409	2
340.6165	1
341.2901	4
342.2857	2
343.2755	7
344.3266	3
345.3107	11
346.3412	7
347.3063	22
348.3133	15
349.3264	81
350.3486	9
351.3292	6
352.2875	5
353.2908	3
354.3942	1
355.3112	3
355.7368	1
356.3731	8
357.3068	5
358.3332	4
359.3039	11
360.3255	8
361.3277	25
362.3376	29
363.3491	16
364.3309	3
365.3068	2
367.4116	2
368.2757	1
369.3643	4
370.3125	3
371.3116	6
372.3663	4
373.3452	24
374.3598	9
375.3566	39
376.3654	37
377.352	5
378.2953	1
379.3299	2
380.3004	1
381.3578	2
382.3688	6
383.3382	3
384.2583	2
385.3116	4
386.3921	9
387.3619	11
388.3797	20
389.3482	14
390.3903	3
391.377	2
392.3159	1
393.3808	2
394.3379	1
395.3671	4
396.4218	4
397.4392	2
398.3863	1
399.3529	4
400.3766	3
401.39	15
402.3974	77
403.417	49
404.4112	227
405.2939	4
406.3517	2
407.3573	5
408.4048	2
409.4196	6
410.3865	3
411.3117	1
413.3	6
414.4185	4
415.3815	14
416.4194	7
417.3751	8
418.4267	3
418.7458	1
419.426	2
420.346	1
421.4619	4
422.4065	137
423.3885	4
424.3391	1
424.9246	1
425.4142	3
426.3995	1
427.3714	2
428.4392	5
429.4218	8
430.382	3
431.4128	7
432.3911	89
433.3995	3
433.7337	1
434.4335	2
435.3612	6
436.0641	1
436.4253	1
437.53	1
438.317	1
439.3455	1
439.6049	1
440.311	2
441.3982	3
442.1689	1
443.2967	2
444.4456	3
445.3726	5
446.3701	2
447.3678	2
448.4225	17
449.4129	14
450.2847	1
451.2707	1
451.823	1
453.2714	4
458.6976	10
460.3276	7
461.4239	13
462.4377	5
463.4367	2
464.4867	1
465.3973	1
466.4625	1
467.5518	2
472.4487	35
474.4212	30
475.451	145
476.445	61
476.969	5
477.8745	3
479.5789	1
480.4439	2
481.3916	2
483.3923	3
483.8318	1
486.4477	12
488.4504	999
489.4422	14
490.365	3
491.3388	1
492.1056	1
492.4913	1
493.4098	2
493.9876	1
494.4393	1
495.4285	2
496.5062	1
497.3438	2
498.4833	2
498.8076	1
499.5282	1
500.5162	1
501.6033	1
503.1891	1
504.5016	1
505.4914	1
506.4467	1
507.4621	1
508.4445	2
509.451	3
510.4704	2
510.7581	1
511.4489	3
512.5534	2
513.4856	2
513.9142	1
514.4763	2
515.4625	1
516.0771	1
516.7502	1
517.4907	1
519.4022	2
519.918	1
520.4323	1
521.3738	2
521.7277	1
522.389	2
522.7159	1
523.4867	4
524.4975	16
525.4588	5
526.4487	16
527.3636	2
527.9787	1
528.3192	1
528.7227	1
529.7638	1
531.201	1
532.5033	2
533.3	2
535.2507	13
536.4332	3
537.4507	15
538.4833	11
539.4709	11
540.406	5
550.4775	354
551.5018	52
552.5216	53
553.5062	535
568.2918	999
573.701	12

NAME: beta-Cryptoxathin-5,6,5',6'-diepoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=C(C=CC=C(C=CC(O4)(C4(C)3)C(CC(C3)O)(C)C)C)C)C=CC=C(C=CC=C(C=CC(C21C)(C(CCC2)(C)C)O1)C)C
INCHI: InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t34-,37+,38+,39-,40-/m0/s1
INCHIKEY: InChIKey=ONQKWANDXQNLEJ-KPJLXDRMSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000043; NIKKAJI J819.779B;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 571
14.0166	1
15.0371	4
22.9983	1
26.0278	4
27.0371	39
28.0453	6
29.0505	44
31.0346	3
37.0269	4
38.0242	11
39.0431	102
40.0514	16
41.0589	256
42.0556	9
43.0412	864
44.0485	7
45.0518	9
49.0431	2
50.0345	24
51.047	69
52.0466	31
53.059	136
54.064	10
55.0732	380
56.0865	12
57.0893	142
58.0765	5
59.072	34
59.7854	1
60.0758	1
61.0523	4
62.0423	14
63.0521	48
63.6508	1
64.0636	12
65.0657	114
65.4984	1
66.0719	28
67.077	198
68.0796	11
69.0886	525
70.081	12
71.0731	102
72.0572	1
72.3156	1
73.0638	3
74.0442	12
75.0678	19
76.0611	15
77.0666	328
78.0713	69
79.0778	350
80.0872	66
81.093	314
81.6023	1
82.0806	20
83.1013	179
84.0612	4
85.09	139
86.0696	7
87.0731	100
88.0938	7
89.0728	33
90.1026	14
91.0944	708
92.1047	75
93.1133	548
94.1147	38
95.1122	607
96.1049	30
97.1092	62
98.0746	7
99.1022	11
99.5276	1
100.0413	1
101.0881	13
102.0819	38
103.0997	120
104.1097	54
105.1148	873
106.1216	100
107.1275	475
107.5741	3
108.1152	99
109.1238	360
110.1089	15
111.1237	51
112.0799	7
113.1161	38
114.0698	13
115.0882	353
116.097	132
117.0989	354
118.1093	83
119.1114	756
120.1135	100
121.1142	482
122.0992	101
123.1084	312
124.1133	17
125.0895	185
126.0628	21
127.0831	122
128.0775	392
129.0861	488
130.096	194
131.1013	489
132.0979	113
133.1086	456
134.1003	70
135.1004	463
136.0974	102
137.0962	91
138.1091	13
139.081	77
140.0976	22
141.0775	337
142.0904	321
143.0986	576
144.1064	187
145.1123	668
146.1119	93
147.1125	336
148.1097	65
149.1137	501
150.1085	45
151.1115	186
152.1007	146
153.0982	197
154.1084	106
155.1239	413
156.1271	252
157.1341	596
158.142	126
159.1449	413
160.1471	69
161.1427	216
162.151	64
163.1557	191
164.1746	144
165.1571	819
166.1463	122
167.1453	259
168.1599	118
169.1584	371
170.1653	154
171.1744	358
172.1634	95
173.171	219
174.1689	46
175.169	178
175.6087	4
176.1488	36
176.4691	5
177.1698	326
178.1255	167
179.1358	277
180.1513	198
181.151	443
182.1513	128
183.1553	340
184.1554	94
185.1577	224
186.1606	69
187.1641	136
188.1652	35
189.1397	149
190.1435	61
191.1585	322
192.1514	202
193.1404	302
194.1359	121
195.1502	296
196.153	97
197.1609	286
198.1572	73
199.1586	167
200.1559	45
201.1599	89
202.1143	75
203.1467	152
204.1431	51
205.1766	577
206.1512	106
207.1476	227
208.1628	101
209.1648	205
210.1627	66
211.1703	190
212.1798	60
213.1685	112
214.2096	34
215.1594	123
216.1509	43
217.1781	131
218.2089	114
219.1681	132
220.1844	60
221.1936	271
222.2	66
223.2008	139
224.202	47
225.2098	114
226.2011	33
227.199	74
228.2142	40
229.2021	87
230.2073	38
231.2239	180
232.2077	43
233.215	115
234.215	67
235.2122	92
235.6787	4
236.2314	32
237.2233	90
238.2541	40
239.2128	77
240.252	93
241.216	82
242.2128	30
243.2177	80
244.2074	28
245.2114	66
246.2235	39
247.2251	112
248.2116	28
249.2155	72
250.2305	23
251.2335	63
252.2352	37
253.2373	67
254.2397	23
255.2487	101
256.244	39
257.2455	77
258.2672	61
259.235	64
260.2496	21
261.2428	54
262.241	19
263.2456	48
264.2382	25
265.2528	47
266.2303	17
267.2502	66
268.275	41
269.2737	92
270.2788	52
271.2936	136
272.2823	25
273.2758	53
274.2868	34
275.2581	37
276.2864	14
277.2698	49
278.269	13
279.2809	47
280.2635	14
281.2853	59
282.2981	39
283.311	145
284.3071	31
285.2895	45
286.2845	27
287.2969	54
288.2956	12
289.296	29
290.2764	9
291.3021	33
292.3095	14
292.6558	3
293.2844	38
294.2845	15
295.2895	63
296.3166	43
297.2987	50
298.2966	18
299.2963	66
300.2899	16
301.2697	21
302.2842	10
303.2425	26
304.3168	11
305.274	29
306.294	10
306.7353	3
307.2876	37
308.2955	17
309.3005	108
310.2963	15
311.2845	35
312.3011	25
313.296	29
314.2628	8
315.233	14
316.2958	10
316.6752	3
317.304	23
318.3061	11
319.2818	36
320.3204	20
321.2995	51
322.3323	12
323.2867	18
324.3182	40
325.306	41
325.7426	3
326.3473	9
327.2868	19
327.81	2
328.3191	5
329.2934	10
330.3056	7
331.2976	22
332.2804	8
333.3057	23
334.314	17
335.3356	55
336.3422	503
337.3347	49
338.3196	10
339.2858	10
340.3354	27
341.291	7
342.2152	3
343.3031	11
343.7496	1
344.3251	6
345.3096	16
346.343	13
347.3434	31
348.3457	18
349.3418	106
350.3648	21
351.3487	28
352.3326	177
353.3278	22
354.3042	3
355.317	6
356.363	3
357.3446	6
358.238	6
358.6478	3
359.316	24
359.7243	2
360.3848	22
361.3654	44
362.3554	30
363.3735	46
364.3397	14
365.3328	34
366.3528	15
367.3777	8
368.3382	5
369.3255	4
369.8035	1
370.4739	2
371.3795	25
371.856	1
372.3341	9
372.5472	3
373.3757	20
374.3542	21
375.3756	54
376.3749	35
377.3921	27
378.3555	5
379.3459	21
380.3837	3
381.4516	3
381.7072	2
382.3257	3
383.427	9
384.3423	16
385.3744	8
386.4193	11
387.3933	24
388.3706	19
389.3891	38
390.3666	14
391.3633	27
391.8276	2
392.3805	21
393.3394	4
393.826	2
394.4517	3
395.3967	6
395.7412	2
396.3228	3
397.3959	12
398.3586	4
399.3688	7
400.3791	6
401.38	26
402.419	44
403.4265	127
404.4215	56
405.4039	24
406.4117	4
406.7203	2
407.4229	3
407.7346	2
408.3913	3
409.3412	8
410.396	4
411.394	24
412.4222	10
413.4062	11
414.3983	5
415.4173	9
416.4175	6
417.4257	35
418.4261	49
419.436	83
420.4287	74
421.4531	3
422.5203	3
423.3994	10
424.4194	23
425.4284	12
426.4429	40
427.056	2
427.4494	8
428.4591	7
428.8195	2
429.431	16
430.3872	4
431.4384	10
432.4026	46
433.4018	18
433.9536	2
434.3773	2
434.9197	1
435.4193	4
436.3271	1
436.8948	2
437.4436	13
438.4258	154
439.416	7
439.9476	2
440.4317	5
441.4379	7
442.3698	3
443.3177	1
444.3669	7
445.4764	9
446.4815	4
447.4138	9
448.4254	55
449.4482	5
449.8726	2
450.4141	4
450.9176	1
451.4243	6
452.3761	2
453.4198	4
454.2593	3
455.4156	9
456.5373	4
457.4435	21
458.3434	5
459.4653	5
460.4114	4
461.3695	10
462.2652	3
463.3666	8
463.9475	3
464.4967	17
465.4607	43
467.2289	6
469.9934	10
471.3885	14
473.3904	11
474.9791	17
476.4793	11
477.4664	21
478.4471	18
479.5088	6
480.561	4
481.4977	5
482.3615	3
483.4488	12
484.4252	8
488.3872	51
490.5062	45
491.4753	148
492.4872	99
493.2917	9
493.9014	5
495.0291	3
495.4932	4
495.7578	1
496.3502	2
497.0519	3
497.5319	7
498.4888	13
499.4838	14
500.4408	4
501.4581	4
502.5166	8
504.4834	999
505.4946	31
506.4916	4
507.1415	3
507.9706	1
508.5445	1
509.4624	4
510.4597	12
511.4554	7
512.4576	4
513.4709	6
514.5445	2
515.3596	4
515.6523	2
516.0192	1
516.4875	3
516.7485	1
517.636	2
518.1233	2
518.5884	1
519.5741	1
520.1168	1
521.3684	3
521.59	2
522.0821	1
522.4192	1
523.4431	4
524.5604	4
525.4673	10
526.5151	16
527.4522	9
528.44	6
529.0906	3
529.5735	3
530.6168	3
531.2802	1
531.7932	2
532.2936	2
533.5144	3
535.117	4
537.0571	4
538.443	4
539.5233	18
540.5134	18
541.4338	34
542.4683	14
542.8628	4
543.5457	3
544.5153	3
545.4058	3
546.4485	4
547.5038	7
548.3581	5
549.5435	5
551.3837	39
552.4758	8
553.465	23
554.4907	23
555.5497	31
556.5612	38
558.1769	14
559.2044	12
566.5297	538
567.5733	156
568.5505	92
569.5421	955
584.4239	999
587.957	112
589.024	46
590.7925	16

NAME: beta-Cryptoxathin-5,6,5',8'-diepoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C=CC=C(C)C(C=4)OC(C43)(CCCC(C)(C)3)C)=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C
INCHI: InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+/t33-,34?,38+,39+,40-/m0/s1
INCHIKEY: InChIKey=RXRDUVZIGPRFRB-BEAGFYTDSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000044; NIKKAJI J2.394.389A;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 565
13.9912	1
15.0356	4
23.016	2
26.0315	4
27.0361	35
28.0395	5
29.0476	32
30.0479	1
31.0287	3
37.0153	3
38.0305	8
39.0409	85
40.0395	12
41.0556	191
42.0435	8
43.0368	638
44.0407	7
45.0428	7
49.035	2
50.0299	18
51.0365	50
52.0502	19
53.052	107
54.064	5
55.0649	274
56.0769	8
57.0821	96
58.0608	3
59.0684	21
60.0612	1
61.0462	3
62.035	15
63.0496	42
64.0463	11
65.0607	87
66.0668	23
67.0707	136
68.0721	9
69.0772	370
70.0696	9
71.0642	63
72.0214	1
73.0997	2
74.0378	11
75.0678	20
76.0352	9
76.3488	1
77.0575	273
78.057	57
79.0673	275
80.0689	54
81.0838	244
82.0687	13
83.0854	145
84.0731	4
85.0794	91
86.039	5
87.0597	91
88.063	5
89.0728	28
90.042	12
91.0836	583
92.0912	67
93.0984	446
94.1025	36
95.0959	506
96.0981	24
97.0983	48
97.7147	1
98.0691	7
99.1008	7
100.0935	2
101.0826	12
101.5551	2
102.0846	33
103.0872	105
104.0945	54
105.1023	717
106.1036	78
107.1164	396
108.1013	86
109.107	307
110.1103	12
111.0971	40
112.0617	4
113.0867	23
114.0853	14
115.0812	310
116.0829	110
117.0876	298
118.0895	67
119.0986	633
120.0979	86
121.1014	447
122.085	97
123.0956	278
124.0933	19
125.0781	125
126.0599	18
127.0788	115
128.0674	357
129.0732	404
130.083	168
131.0884	428
132.0806	100
133.0942	368
134.0873	58
135.0831	417
136.08	95
137.0918	83
138.0655	10
139.0737	59
140.0874	23
141.0702	296
142.0817	292
143.0855	501
144.0976	169
145.0977	561
146.0943	82
147.0949	288
148.0936	57
149.1005	490
150.1011	36
151.0879	137
152.0815	132
153.0938	172
154.101	91
155.1077	342
156.1109	214
157.1193	510
158.1243	108
159.133	353
160.1263	62
161.1338	196
162.1406	62
163.1379	167
164.1449	151
165.1422	807
166.127	119
167.1304	232
168.1315	95
169.1509	329
170.1504	128
171.152	306
172.153	70
173.1561	197
174.1495	41
175.1526	151
176.1369	37
177.1593	325
178.1225	150
179.1193	234
180.1288	147
181.1345	361
182.1393	111
183.1433	295
184.1479	89
185.1426	202
186.1395	60
187.1399	115
188.1259	34
189.1276	137
190.1345	60
191.1343	330
192.1393	171
193.1252	278
194.1208	91
195.129	245
196.1333	87
197.1351	244
198.1374	62
199.1373	146
200.124	40
201.1417	83
202.1112	67
203.1315	137
204.1355	49
205.1583	587
206.1359	89
207.1339	174
208.146	84
209.1389	183
210.1566	62
211.155	151
212.1554	51
213.1471	99
214.1775	25
215.1563	114
216.1601	44
217.169	124
218.1752	111
219.162	103
220.1599	59
221.1721	217
222.174	48
223.1855	122
224.1944	45
225.1945	96
226.1827	37
227.1867	64
228.1818	35
229.1774	81
230.1888	32
231.2024	145
232.1893	44
233.1904	93
234.1934	58
235.1938	93
236.2099	30
237.2094	80
238.214	38
239.2004	68
240.2335	80
241.2207	85
242.2097	26
243.2084	83
244.1997	27
245.2037	55
246.2065	29
247.2128	88
248.2039	24
249.2155	70
250.2181	25
251.2195	57
252.2321	28
253.2156	58
254.2258	22
255.2285	83
256.2269	39
257.2315	69
258.2579	51
259.2226	49
260.248	17
261.2273	44
262.2037	14
263.2332	49
264.2242	25
265.2357	51
266.2646	18
267.2409	48
268.2501	36
269.2628	81
270.2493	53
271.2703	109
272.2527	22
273.2524	37
274.2572	24
275.2457	29
276.2786	11
277.2667	40
278.2877	14
279.2794	41
280.2573	13
281.276	62
282.27	39
283.2861	145
284.2931	27
285.2629	32
286.2845	24
287.2751	48
288.2737	10
289.2601	28
290.2686	13
291.2646	34
292.2892	17
293.2735	47
294.2783	15
295.288	57
296.2917	38
297.2893	50
298.2669	19
299.2775	53
299.8306	2
300.2774	10
301.2807	16
301.7121	1
302.2826	8
303.2394	26
303.7648	1
304.2887	12
305.2772	26
306.2924	10
307.2689	32
308.2908	22
309.2817	103
310.2384	15
311.2595	25
312.2995	12
313.263	19
313.8036	2
314.2832	6
315.2502	13
316.3162	6
317.293	22
318.2732	11
319.2802	32
320.289	21
321.2838	53
322.3072	18
323.2851	20
324.312	33
325.273	26
326.2908	7
327.2726	16
328.3018	3
329.3154	13
330.2868	6
331.2662	18
332.2929	8
333.2947	28
334.3029	20
335.3137	49
336.3186	601
337.3175	51
338.362	9
339.3109	8
340.3119	21
341.3083	8
342.2969	2
343.2936	13
344.2921	4
345.2671	14
346.3272	11
347.2837	30
348.3599	23
349.3261	116
350.3255	20
351.3361	20
352.3169	95
353.3042	16
354.3341	3
355.3107	5
357.0137	7
358.29	5
359.3334	18
360.3422	15
361.337	36
362.335	22
363.3372	38
363.8006	4
364.3428	9
365.3138	20
366.326	9
366.758	1
367.3494	4
368.3792	4
369.3255	6
369.783	1
370.3635	4
371.3401	14
372.3625	3
373.3473	23
374.3337	21
375.3503	47
376.3449	19
377.3527	23
378.3382	7
379.3664	19
380.2701	2
380.5194	1
381.2276	4
382.3493	2
382.8447	2
383.4396	6
384.328	13
385.2986	9
386.3546	10
387.3807	21
388.3375	13
389.3749	30
390.3335	10
391.3743	19
392.3489	25
393.3679	5
393.6665	2
394.4075	2
395.335	9
396.3559	2
397.3643	9
398.3539	5
399.3435	8
400.4297	6
401.3784	22
402.3779	28
403.3917	92
404.4326	43
405.3754	29
405.7947	3
406.3706	3
407.4023	2
408.4024	2
409.3948	8
410.377	4
411.3924	16
411.8662	1
412.4032	11
413.3794	9
414.3541	3
414.5421	1
415.3842	10
416.3464	4
417.3719	19
418.3913	53
419.4107	52
420.4002	79
421.4578	4
422.4049	3
423.3789	8
423.8596	1
424.4162	15
425.3699	4
426.4003	41
427.4731	5
428.456	7
429.3979	13
430.3604	4
431.3783	10
432.3963	31
433.3733	14
433.8208	1
434.4137	2
434.9149	1
435.4178	3
436.384	3
437.442	9
438.3847	162
439.4034	11
439.9318	2
440.419	5
441.4411	7
442.4822	3
443.4158	4
444.3416	5
445.3672	5
446.3976	6
447.4154	5
448.389	40
449.3722	5
450.5233	4
450.9683	1
451.4734	4
451.8963	1
452.4094	6
453.3628	4
454.3591	5
455.422	7
456.3646	6
457.4197	13
458.3815	5
459.4115	5
460.5144	2
461.4518	11
462.4377	4
463.3809	5
464.4476	14
465.4353	43
466.4231	3
467.3429	5
468.448	9
469.3932	14
469.9364	7
471.3394	11
474.7114	14
476.389	8
476.7614	3
477.441	21
478.4377	18
479.3377	4
480.6039	3
481.3423	4
482.0255	3
483.211	8
488.7455	67
491.4531	149
492.4555	94
493.2901	9
494.2182	5
495.4758	4
496.206	3
496.5767	1
496.846	1
497.3925	6
498.4793	9
499.4584	12
499.6818	6
500.482	5
500.7165	3
501.6229	3
502.4992	7
503.4564	25
504.4738	999
505.466	29
506.2411	2
507.2414	2
508.145	1
508.5635	1
509.5163	4
510.5025	8
511.4411	6
512.077	2
512.4528	3
512.7462	1
513.038	1
513.5629	2
514.0069	1
514.5192	2
515.5368	4
515.9813	1
516.5286	1
517.1835	1
517.772	2
518.3337	1
518.8099	1
519.9238	3
520.5361	1
521.9381	2
522.3115	1
523.3702	3
524.5303	4
525.4515	7
526.4645	9
527.4522	7
527.8021	3
528.4352	4
529.4073	3
530.4094	4
530.8274	1
531.2723	1
531.6238	1
532.0355	2
533.0615	4
533.9594	2
534.7322	2
535.6586	2
536.46	2
537.4024	4
538.4794	3
539.4932	14
540.5086	16
541.437	28
542.4477	13
543.1971	3
544.4899	4
545.3076	3
545.916	4
546.5229	4
547.2725	4
548.3707	7
549.2377	4
549.9699	5
551.3742	28
552.4219	5
553.4745	18
554.5398	22
555.5101	24
556.5073	18
566.5186	450
567.5258	127
568.4919	79
569.531	885
584.3764	999
588.5095	69
589.6541	26
590.9872	13
591.5034	8

NAME: Isocryptoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=C1C)C(CCC(O)1)(C)C)C
INCHI: InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
INCHIKEY: InChIKey=JCRCKXUPYKELBT-QQGJMDNJNA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000045; CAS 472-62-8; NIKKAJI J40.220F;
Comment: PrecursorMz=552.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1685
2.7395	1
2.8594	1
3.47	1
5.5952	3
12.9528	1
13.5727	1
14.9657	9
21.5485	1
22.9106	12
24.6952	1
25.9322	16
26.9398	82
27.9415	13
28.9447	98
29.9158	3
29.9686	3
30.9264	8
36.9074	8
37.9211	41
38.9212	197
39.5416	1
39.9445	24
40.099	1
40.9387	430
41.1493	2
41.9401	13
42.9233	368
43.9247	10
44.9239	17
48.3734	2
48.8992	5
49.3933	1
49.7407	2
49.9049	53
50.7158	1
50.9145	118
51.724	1
51.9162	45
52.9215	197
53.6165	3
53.9287	12
54.6022	2
54.9309	572
55.9383	40
56.9356	114
57.4332	4
57.9512	10
58.9263	26
59.9125	3
60.841	5
60.9877	1
61.3942	2
61.9064	35
62.905	94
63.029	7
63.135	3
63.3153	3
63.6392	1
63.8965	24
64.0215	3
64.1567	1
64.6774	3
64.9155	142
65.064	3
65.304	3
65.752	3
65.9171	25
66.1236	5
66.6891	2
66.922	268
67.9231	12
68.4437	3
68.9295	634
69.4025	1
69.9286	11
70.9164	66
71.8381	3
71.9443	1
72.7417	3
72.9262	4
73.8821	28
74.7066	4
74.8928	32
75.4235	4
75.8984	19
76.031	5
76.1359	3
76.3146	3
76.4191	5
76.5779	3
76.8938	422
77.0813	11
77.192	6
77.4494	6
77.8887	103
78.084	1
78.4303	4
78.9067	410
79.3949	2
79.8895	32
80.0421	4
80.3605	3
80.4943	3
80.6404	3
80.9155	544
81.1643	2
81.2425	3
81.9032	28
82.5514	4
82.9122	123
83.263	1
83.9414	9
84.1593	1
84.9421	17
85.8884	21
86.8585	16
87.8465	4
88.485	1
88.8677	54
89.2273	10
89.5244	6
89.6463	5
89.7884	10
89.9369	25
90.2668	2
90.4454	6
90.8991	710
91.4918	3
91.6443	4
91.9131	87
92.0911	6
92.3596	3
92.488	2
92.5882	4
92.9235	563
93.2608	3
93.3703	6
93.6481	3
93.9103	32
94.4357	4
94.931	486
95.1631	3
95.3155	6
95.4523	1
95.5548	3
95.7202	2
95.902	23
96.3678	4
96.9181	88
97.1523	2
97.8842	6
97.9767	5
98.8241	5
98.9472	18
99.2158	2
99.3589	3
99.9448	3
100.8561	14
101.0968	3
101.2457	1
101.6427	3
101.9121	37
102.0672	5
102.4801	7
102.9153	121
103.2473	2
103.4276	6
103.9156	74
104.3115	2
104.3944	3
104.9188	999
105.3546	7
105.9267	107
106.1518	4
106.3633	3
106.4925	1
106.6111	3
106.9295	485
107.2381	3
107.3402	1
107.4631	2
107.5438	3
107.943	56
108.1867	3
108.4988	1
108.9379	298
109.8856	15
110.0758	3
110.2243	2
110.5291	2
110.9267	50
111.7925	5
111.9563	5
112.07	3
112.4134	1
112.5804	4
112.9595	26
113.1614	11
113.3471	2
113.9198	23
114.257	9
114.3836	4
114.5133	4
114.8857	417
115.1879	10
115.3875	5
115.8842	145
116.1225	5
116.2531	3
116.3326	2
116.8891	343
117.2302	3
117.3513	2
117.4219	2
117.5913	6
117.9056	100
118.3317	3
118.8977	902
119.1727	4
119.5469	4
119.9141	100
120.1277	4
120.9004	359
121.4653	3
121.882	37
122.1065	3
122.3572	3
122.5582	7
122.9183	212
123.3431	2
123.6556	3
123.877	33
124.5391	2
124.6657	6
124.9209	41
125.2773	3
125.5546	2
125.693	4
125.8808	26
126.2303	3
126.3567	6
126.5379	3
126.8547	141
127.2004	9
127.8622	419
128.1404	5
128.4053	8
128.8605	453
129.2627	12
129.444	5
129.8717	221
130.164	7
130.3743	6
130.8767	483
131.4143	4
131.8767	115
132.4064	5
132.8798	488
133.2033	11
133.4469	3
133.8747	63
134.8726	144
135.4104	4
135.8675	29
136.3527	4
136.8919	93
137.5609	4
137.884	25
138.2916	3
138.3752	2
138.5605	2
138.8722	131
139.1004	3
139.1872	4
139.2982	5
139.8732	36
140.0842	12
140.2338	8
140.3207	4
140.5467	12
140.8597	311
141.1492	4
141.4469	4
141.8702	330
142.1793	3
142.8743	585
143.2173	2
143.8775	222
144.2389	8
144.8885	639
145.3844	4
145.5279	5
145.8949	82
146.1802	11
146.2964	2
146.9066	224
147.221	6
147.2922	4
147.5466	8
147.9218	29
148.4285	4
148.918	81
149.2341	7
149.3725	2
149.6174	8
149.8611	27
150.0384	2
150.1901	6
150.38	8
150.4796	3
150.6771	11
150.901	50
151.2215	11
151.3218	5
151.8791	133
152.1471	4
152.267	5
152.3932	6
152.8743	206
153.4285	8
153.8924	119
154.3081	9
154.3968	7
154.4918	4
154.9064	421
155.2822	13
155.9055	255
156.2318	3
156.3635	4
156.92	528
157.1803	6
157.3619	2
157.5479	9
157.9277	142
158.1283	7
158.2987	3
158.4097	4
158.5618	6
158.9343	376
159.4124	4
159.9449	58
160.0435	25
160.1813	4
160.5036	8
160.6225	3
160.9494	150
161.198	8
161.308	4
161.3934	3
161.4902	3
161.9496	32
162.2401	2
162.3845	7
162.4959	7
162.9538	85
163.2977	3
163.5841	5
163.9397	33
164.2148	8
164.4012	3
164.4918	3
164.9142	285
165.4789	2
165.6439	8
165.9295	89
166.2228	10
166.3805	3
166.5634	7
166.9418	246
167.1849	4
167.4046	3
167.5312	4
167.9277	102
168.1754	6
168.3585	6
168.4681	4
168.9478	358
169.2851	7
169.4861	5
169.9452	129
170.3779	7
170.9497	273
171.2684	3
171.4093	5
171.5484	9
171.9631	69
172.1562	6
172.3246	7
172.9601	204
173.3186	4
173.5151	2
173.9151	37
174.1549	4
174.3223	8
174.6137	8
174.9745	122
175.5354	4
175.6691	1
175.9372	35
176.0703	17
176.3487	8
176.9374	83
177.3422	11
177.9122	161
178.2713	4
178.3963	5
178.9169	226
179.3094	6
179.9121	108
180.2959	6
180.4485	3
180.918	240
181.2478	4
181.9195	115
182.3492	6
182.9281	295
183.1904	4
183.3868	9
183.9468	65
184.3264	3
184.936	168
185.2191	15
185.5209	5
185.94	46
186.463	1
186.9483	120
187.2786	5
187.5961	4
187.9566	26
188.2492	8
188.3789	6
188.5797	8
188.9245	109
189.3655	4
189.5203	3
189.9133	37
190.1272	10
190.2294	4
190.3836	1
190.9066	146
191.914	95
192.3597	3
192.4504	4
192.929	203
193.131	10
193.326	4
193.4348	4
193.9355	113
194.1171	6
194.3701	3
194.5369	6
194.9194	255
195.2473	3
195.4057	8
195.6203	3
195.936	98
196.2009	5
196.3266	4
196.538	6
196.9358	279
197.3137	7
197.5168	3
197.9174	39
198.2716	4
198.9337	111
199.2764	7
199.3661	1
199.5824	7
199.9408	26
200.1494	4
200.3864	3
200.533	4
200.9419	90
201.2353	3
201.4375	3
201.9074	63
202.2093	4
202.4802	3
202.9264	113
203.2963	5
203.4134	6
203.9213	44
204.1503	4
204.2998	6
204.5108	5
204.9328	110
205.2319	5
205.9209	73
206.3224	1
206.4734	2
206.936	176
207.4077	3
207.6521	8
207.9406	60
208.1344	4
208.4579	3
208.954	206
209.4055	6
209.9426	66
210.4579	7
210.9694	111
211.2829	6
211.5829	7
211.7206	8
211.9933	29
212.3077	7
212.4207	4
212.5305	5
212.6604	4
212.9573	60
213.6403	7
213.9828	27
214.2585	4
214.3852	3
214.9425	89
215.321	3
215.5831	7
215.9266	38
216.1562	5
216.2506	3
216.3827	4
216.9391	75
217.2131	4
217.4898	1
217.6883	4
217.9781	45
218.376	3
218.5264	3
218.6306	1
218.9615	104
219.2807	4
219.4638	2
219.9688	51
220.2386	5
220.4048	4
220.9745	128
221.309	5
221.6201	4
221.7342	9
221.9742	33
222.3655	2
222.4464	2
222.5893	3
222.77	16
223.0023	115
223.2842	5
223.4121	4
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527.4683	11
527.5903	5
527.8337	6
527.9075	4
528.0657	4
528.2213	8
528.3876	4
528.6497	13
528.7725	9
528.9609	3
529.0889	8
529.2834	8
529.4061	3
529.5255	5
530.0089	8
530.4482	9
530.528	5
530.7587	12
530.9779	6
531.2375	4
531.377	8
531.5292	13
531.7236	21
531.9094	9
532.063	12
532.2823	15
532.5552	13
532.7397	9
532.9946	26
533.2581	25
533.4976	16
533.7182	21
534.3051	215
534.7793	18
535.2415	39
535.5031	20
535.6768	16
536.1671	64
536.4529	35
537.2894	179
537.7308	20
537.9891	9
538.2098	20
538.3782	16
538.5485	13
538.8297	11
539.1705	9
539.2751	5
539.6246	15
540.0836	8
540.3338	5
540.4975	8
540.7055	9
540.9028	5
541.1826	17
541.2852	9
541.7133	16
541.985	23
542.3031	17
542.5836	10
543.0472	13
543.3237	14
543.5881	20
543.98	21
544.237	14
544.4974	25
544.7799	19
545.2704	23
545.6382	23
545.8724	28
546.9641	41
552.2807	999
552.8403	998
553.592	479
554.3531	245
554.7969	164
555.4376	97
556.3093	54
556.9513	44
557.2405	35
557.5987	29
557.9174	32
558.0466	23
558.2569	25
558.5943	14
558.8367	17
559.1461	19
559.3569	15
559.8043	10
559.9897	10
560.2515	14
560.4022	6
560.6319	4
560.8616	7
561.1381	8
561.3109	3
561.4843	4
561.6973	3
561.8915	3
561.9939	6
562.2162	5
562.4479	5

NAME: Crocoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C)C
INCHI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23,25,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
INCHIKEY: InChIKey=UNJKJDIRJWIHLL-BQLQDKTLSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000046; CAS 76207-91-5; NIKKAJI J2.243.561B;
Comment: PrecursorMz=550.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1663
1.1046	1
1.4804	1
14.9814	5
22.9401	3
24.9598	3
25.9625	7
26.1026	3
26.7967	1
26.9615	48
27.9663	4
28.971	37
29.4546	1
29.9309	1
30.9484	6
35.0652	1
36.9195	3
37.9537	10
38.9469	93
39.9558	12
40.9705	201
41.9488	5
42.9695	103
43.9546	3
44.9587	5
49.0808	2
49.8186	1
49.9549	37
50.2054	1
50.9485	53
51.6008	2
51.9572	29
52.9589	93
53.965	6
54.9737	198
55.9933	5
56.9833	59
57.9911	11
58.9618	8
59.9939	1
60.955	3
61.9282	14
62.4363	1
62.9508	42
63.1033	2
63.2586	2
63.9571	12
64.5589	1
64.9593	86
65.9613	10
66.6145	2
66.6924	2
66.967	104
67.9652	6
68.9789	291
69.3876	2
69.9675	2
70.9731	12
72.0368	5
72.9479	1
73.9326	22
74.9453	21
75.1895	1
75.5352	1
75.6509	3
75.9329	13
76.5568	2
76.9384	158
77.1402	2
77.2965	1
77.4651	1
77.7001	2
77.971	42
78.1371	1
78.3006	1
78.4591	2
78.6601	2
78.9568	133
79.4223	1
79.8188	1
79.9803	15
80.5105	2
80.9717	188
81.9535	3
82.0212	2
82.2326	1
82.4928	1
82.9735	55
83.5317	3
83.9899	3
84.9698	47
85.9277	7
86.8986	10
87.7512	2
87.9474	3
88.437	4
88.6175	2
88.9483	24
89.3546	3
89.5855	2
89.7906	2
89.9705	13
90.1223	1
90.3346	1
90.467	4
90.5625	2
90.9536	318
91.2701	1
91.6508	1
91.9563	30
92.9738	176
93.3761	1
93.7851	1
93.9723	9
94.499	3
94.7167	3
94.985	160
95.9952	3
96.2974	3
96.9754	14
97.7004	4
97.9575	4
98.0575	4
98.9369	7
99.3147	1
99.8289	2
99.9797	6
100.9358	8
101.081	4
101.1592	3
101.2663	2
101.5781	3
101.9407	24
102.1563	3
102.3349	2
102.4687	1
102.6013	1
102.9747	75
103.3146	2
103.939	26
104.3979	2
104.6328	3
104.979	449
105.29	1
105.9624	27
106.9902	187
107.3162	1
107.4449	2
107.9628	7
108.0673	2
108.7813	4
109.0006	72
109.3444	1
109.9717	8
110.5722	5
110.9795	9
111.9357	1
112.6589	1
112.7677	2
112.937	12
113.3332	5
113.6373	3
113.7445	4
113.95	14
114.2461	4
114.3558	2
114.5009	2
114.9358	185
115.2821	4
115.9675	67
116.1382	6
116.3588	3
116.5242	1
116.9502	167
117.2241	3
117.3102	2
117.4246	1
117.6794	2
117.9608	42
118.5535	5
118.9608	395
119.2408	3
119.4154	3
119.5108	2
119.6757	3
119.9772	28
120.1507	1
120.3901	2
120.9618	135
121.2039	3
121.4334	3
121.7866	5
121.9496	15
122.0483	5
122.2678	3
122.9853	92
123.613	2
123.9022	5
124.017	4
124.9405	7
125.3805	3
125.6167	2
125.8914	13
126.171	3
126.2782	3
126.3581	3
126.6549	4
126.9238	68
127.2001	5
127.3691	3
127.482	6
127.9081	199
128.2562	1
128.4878	4
128.9199	234
129.3908	1
129.9415	95
130.9422	233
131.1427	5
131.3259	3
131.9343	31
132.2761	2
132.9429	168
133.2108	1
133.3552	1
133.5623	3
133.7375	2
133.8524	7
134.0063	16
134.1351	3
134.3426	3
134.5232	1
134.9583	30
135.3573	2
135.8397	7
135.994	7
136.5601	1
136.9838	16
137.6359	2
137.9154	9
137.9995	4
138.1313	3
138.3305	2
138.8986	43
139.2033	2
139.4021	3
139.5377	1
139.7255	7
139.956	14
140.9059	175
141.3217	4
141.4098	1
141.9238	163
142.4873	4
142.9422	265
143.2083	5
143.3718	2
143.5659	1
143.9516	95
144.18	3
144.3742	2
144.9626	199
145.1781	7
145.3202	1
145.4274	3
145.9777	27
146.0588	13
146.5296	1
146.977	82
147.4676	3
147.5993	2
147.6823	1
147.8341	1
148.0121	12
148.267	1
148.62	3
148.7244	2
149.0064	10
149.6517	2
149.917	11
150.029	6
150.3595	3
150.6888	5
150.9193	19
151.1184	7
151.2475	4
151.9368	107
152.1819	4
152.3499	3
152.5337	5
152.9628	110
153.22	2
153.301	1
153.5326	5
153.7109	5
153.9746	51
154.2164	1
154.3614	4
154.4726	2
154.9766	206
155.3034	3
155.4801	2
155.9781	118
156.4028	1
156.995	232
157.3206	3
157.4446	3
157.6783	3
158.0071	56
158.3556	4
158.4602	1
159.0118	112
159.2256	4
159.4325	2
159.6116	5
159.6955	3
159.9833	17
160.1429	4
160.2281	2
160.5229	1
160.6568	2
161.0275	65
161.3054	1
161.4406	3
161.6522	2
161.7584	2
161.8923	3
162.0605	12
162.2963	3
162.4088	3
162.5681	3
162.9944	14
163.1683	4
163.3923	3
163.5208	4
163.7125	3
163.8479	6
164.0404	15
164.9814	179
165.3729	3
165.4832	1
165.9794	60
166.4815	7
166.9934	138
167.2563	4
167.5345	4
168.0127	81
168.2619	3
168.3853	3
169.0099	169
169.305	1
169.4487	2
169.5494	4
169.6317	3
170.0174	75
170.3481	5
171.0117	133
171.3261	3
171.4498	5
171.7504	7
172.0091	21
172.2572	5
172.53	2
172.721	3
173.0403	78
173.2549	3
173.4695	2
173.6327	2
173.8124	10
174.0213	26
174.1204	9
174.5988	2
175.0272	43
175.3959	1
175.6292	6
175.9631	27
176.1584	11
176.4803	5
177.0059	37
177.1472	13
177.9545	112
178.3035	4
178.4054	3
178.9827	183
179.2516	2
179.423	1
179.5276	2
179.9828	76
180.9785	171
181.459	5
181.9958	69
182.3464	4
182.5079	2
182.6203	3
183.0113	144
183.6355	4
183.9998	36
184.2076	5
184.3489	1
184.5381	5
185.0229	67
185.3235	3
185.4566	3
185.6261	4
186.0497	10
186.5035	2
186.6341	1
187.0138	39
187.2687	4
187.3673	2
187.5178	3
187.801	3
187.9829	10
188.286	4
188.4879	7
188.9865	57
189.2911	5
189.4341	5
189.9856	43
190.1485	11
190.2646	6
190.3436	2
190.5559	5
190.9762	99
191.2573	1
191.4146	2
191.5199	1
191.9674	74
192.3135	3
192.4946	3
192.9861	168
193.4879	1
193.6145	3
194.0002	76
194.3178	3
194.4142	2
194.5428	2
195.0033	164
195.2728	6
195.3776	3
196.0095	49
196.2302	4
196.3718	3
196.4819	3
197.0143	103
197.4985	1
197.6035	2
198.0118	20
198.3726	2
198.5272	3
198.7322	3
199.0131	39
199.554	4
199.9369	15
200.0994	10
200.418	3
200.5522	2
200.7005	3
201.0528	35
201.3386	7
201.9691	69
202.5585	1
202.9995	83
203.5233	5
203.7023	5
204.0027	42
204.4783	2
204.9882	120
205.3554	3
205.9923	79
206.273	2
206.4677	3
206.6075	7
207.0163	133
207.3269	5
207.4408	3
207.5787	6
207.7418	6
208.0369	54
208.6015	1
209.0146	89
209.2471	8
209.3793	6
209.5198	2
210.0122	18
210.3128	2
211.0199	37
211.6138	4
212.0774	16
212.2584	3
212.3712	2
212.5269	3
212.6008	1
212.8156	15
213.0244	27
213.1283	11
213.7778	4
214.0368	14
214.1893	3
214.4198	2
214.5087	2
214.9983	89
215.2113	7
215.3132	3
215.3963	2
215.6555	5
216.016	49
216.3558	7
217.0049	83
217.4989	4
218.0275	31
218.5789	7
219.0276	112
219.4778	1
220.0419	45
220.2124	10
220.4994	2
221.0501	97
221.3385	2
221.6426	3
222.0567	33
222.4899	1
222.6019	2
222.7387	2
223.0801	65
223.4749	3
223.589	5
223.7213	4
223.8979	7
224.0947	14
224.2707	3
224.5901	1
225.1117	22
225.9902	22
226.1858	5
226.3276	5
226.5052	3
226.7024	8
227.0154	35
227.1553	18
227.2685	6
227.4397	3
227.6304	5
227.7261	3
228.0718	32
228.4012	3
228.6825	3
229.0439	74
229.2999	5
229.5057	3
229.6894	6
230.0327	46
230.161	14
230.2803	5
230.5481	3
230.651	4
231.0466	99
231.4162	2
232.0576	42
232.385	2
232.518	3
233.0619	77
233.3724	3
233.6059	3
234.0795	31
234.2524	9
234.5128	8
234.7412	2
235.0728	57
235.4905	4
235.6198	1
235.8261	12
236.0879	21
236.4842	1
236.6508	3
237.0635	29
237.5077	4
237.69	3
238.0839	17
238.4427	1
239.0197	44
239.4492	4
239.6878	1
240.05	10
240.5299	3
241.0701	46
241.3429	8
241.5038	2
241.6699	1
242.0441	35
242.44	2
242.6402	3
243.0552	71
243.3157	5
243.5506	8
243.7346	4
243.9978	31
244.1431	22
244.5464	3
245.0415	77
245.7816	3
246.0928	38
246.3293	2
246.4361	3
246.6451	3
246.748	5
247.0744	52
247.5122	2
247.7036	1
247.8425	8
248.0529	22
248.2135	7
248.4555	1
249.081	33
249.4784	5
249.8044	2
250.0609	17
250.318	3
250.5765	1
250.7064	4
251.1204	35
251.2129	17
251.3822	3
251.5626	2
251.6676	3
252.0355	17
252.2302	15
252.4801	1
252.5897	3
253.064	42
253.4484	5
253.6335	4
253.7502	1
254.0823	18
254.4491	1
254.8049	15
255.074	45
255.5237	3
255.718	4
256.0529	25
256.2847	5
256.4568	1
257.038	49
257.6508	5
257.8354	6
258.114	19
258.2822	5
258.4301	2
258.5694	3
259.0806	52
259.3323	6
259.6031	4
260.0468	19
260.1994	10
260.3348	3
260.4985	3
260.7194	8
261.0883	35
261.4072	5
262.1103	13
262.7017	4
263.0952	32
263.4393	2
263.6136	3
263.7255	3
263.8696	3
264.0671	8
264.4008	2
264.5587	3
265.0478	25
265.2078	12
265.4395	6
265.6956	1
266.0499	19
266.2099	9
266.5247	6
266.6241	3
267.0793	56
267.6359	7
268.0311	30
268.2038	19
268.4344	2
269.0755	43
269.4639	2
269.7456	3
270.1062	15
270.3129	2
270.4755	2
271.0633	43
271.3576	3
271.5459	3
271.6493	2
272.0523	15
272.3453	1
272.6759	1
273.0685	38
273.357	3
273.4373	2
273.5553	3
273.6692	3
273.8787	1
274.1541	9
274.2885	6
274.6371	13
275.1194	43
275.4213	4
275.6447	6
275.7568	3
276.0264	12
276.2802	5
276.4212	3
276.7278	3
276.9889	19
277.1458	16
277.2882	9
277.4616	2
277.7445	2
278.0413	9
278.2398	13
278.5894	5
279.0194	20
279.2767	12
279.4218	3
279.6442	3
279.7662	2
280.0941	14
280.3739	6
280.6049	3
281.0616	42
281.3361	3
281.7539	7
282.0233	20
282.1923	9
282.4616	3
282.6577	5
282.834	8
283.1106	45
283.3622	5
283.6838	4
284.1369	14
284.3984	4
284.5385	7
284.732	3
285.0952	27
285.3493	3
285.4951	3
285.7023	4
286.0599	10
286.1959	3
286.316	1
286.4328	2
287.0472	29
287.7714	3
288.015	6
288.1649	5
288.7082	3
289.0628	19
289.3105	7
289.6169	3
289.9986	6
290.4313	3
290.5462	1
290.6744	4
290.8389	6
291.0119	13
291.156	17
291.4903	1
291.6032	1
292.0235	13
292.151	7
292.535	2
292.7286	3
293.0948	27
293.256	6
293.3413	3
293.4444	3
293.8622	8
294.077	19
294.1815	3
295.0099	24
295.1911	25
295.4324	3
295.5323	2
295.6612	2
295.7426	1
295.8715	8
296.1063	14
296.396	3
297.0581	22
297.4041	1
297.5602	3
297.7038	3
297.8143	1
298.0663	8
298.3251	4
298.5825	2
299.0688	19
299.8339	3
300.1053	9
300.4409	3
300.8156	4
301.0275	21
301.2095	5
301.3009	3
301.8246	4
301.9749	3
302.0895	8
302.2094	12
302.5445	4
302.712	4
303.0399	18
303.2624	2
303.4366	1
303.7797	6
304.0129	6
304.148	3
304.6078	2
304.7476	4
305.0272	16
305.2307	5
305.3877	1
305.5215	3
305.7601	5
305.8562	1
306.0868	9
307.0611	30
307.6962	3
308.1145	12
308.4314	2
308.5156	1
308.7238	2
308.9546	12
309.1429	13
309.3094	7
309.6668	1
309.8936	5
310.1138	9
310.5834	3
311.1081	23
311.2235	9
311.4424	1
311.7576	1
311.8611	2
312.017	9
312.1411	4
312.3096	4
312.4569	3
312.6195	2
313.0508	18
313.3143	5
313.9873	4
314.2182	7
314.3762	3
314.5793	1
314.7931	7
315.0958	9
315.1755	6
315.451	3
315.6508	1
315.7909	2
316.0944	7
316.2829	3
316.8135	5
316.9975	12
317.121	11
317.2392	7
317.5188	1
317.7154	3
318.019	5
318.2029	3
318.2966	3
318.4248	3
318.6467	5
318.8705	5
319.1117	14
319.3416	7
319.7469	3
319.8705	5
319.9854	1
320.1495	6
320.3024	4
320.6173	3
320.8253	7
320.9011	5
321.1583	19
321.4055	4
321.5052	1
322.0576	11
322.15	5
323.0248	10
323.2196	14
323.6112	1
323.7349	1
323.8459	4
324.0813	6
324.3047	3
324.5873	3
325.0735	12
325.3275	6
325.7352	3
325.9601	3
326.1124	7
326.2135	4
326.4463	2
326.8002	3
327.1475	12
327.379	3
327.6631	1
328.0033	6
328.2279	1
328.3369	2
328.8167	4
329.0699	18
329.2001	17
329.4055	2
329.7618	5
329.9279	7
330.0901	5
330.2889	1
330.6951	2
331.068	20
331.2375	11
331.5308	2
331.7263	2
331.9896	4
332.2083	8
332.6239	3
333.1553	30
333.3861	6
333.7273	5
334.1703	25
334.3592	7
334.9013	5
335.1129	15
335.2925	5
335.359	2
335.7037	2
336.1208	6
336.3051	6
336.4762	2
336.5673	2
336.6572	2
336.7949	1
336.9579	3
337.0891	7
337.2428	3
337.5722	3
337.8684	4
338.0727	4
338.3143	3
338.8874	6
338.9966	2
339.1843	9
339.9339	3
340.0937	4
340.5418	1
340.669	3
340.7742	1
340.9473	8
341.195	7
341.4341	3
341.6885	1
342.144	5
342.3045	3
342.6429	2
342.7601	3
343.0692	12
343.2364	11
343.4022	4
343.6021	3
343.9758	4
344.1257	6
344.7566	1
345.1631	29
345.4609	6
345.6062	3
345.8827	3
346.1633	16
346.4705	3
346.7151	3
346.925	4
347.1723	30
347.3922	4
347.5115	2
347.9368	4
348.1168	5
348.2274	7
348.3148	1
348.5421	2
349.0988	8
349.3201	6
349.5401	3
349.8548	3
350.0949	3
350.3783	9
350.9211	7
350.9991	3
351.1565	5
351.4673	3
352.1702	3
352.3757	7
352.5531	3
352.958	3
353.1234	5
353.3763	1
353.6237	3
354.008	6
354.1928	3
354.3478	5
354.7835	3
355.2424	11
355.4792	4
355.8311	3
355.9868	1
356.1052	3
356.2123	1
356.9961	8
357.1844	15
357.3494	7
357.5909	1
357.6854	2
358.1266	6
358.7861	3
359.1388	21
359.3298	5
359.5681	1
360.217	23
361.0584	3
361.2462	7
361.852	4
361.9952	5
362.2302	8
362.93	4
363.0625	8
363.1757	11
363.3861	3
364.0941	4
364.2106	7
364.4031	3
364.5842	1
364.9539	9
365.2556	11
366.2168	13
366.394	3
366.9243	3
367.1855	5
367.3441	2
367.9557	5
368.1323	5
368.2482	3
368.538	3
368.8877	3
369.1829	5
369.3001	4
369.5406	2
370.0757	4
370.6327	3
371.0812	10
371.2924	10
371.557	2
371.9836	4
372.1755	6
372.3361	4
372.6787	2
373.0646	20
373.1866	11
373.4066	1
373.8459	3
374.0605	8
374.2006	8
375.1559	3
375.516	1
375.7373	3
375.906	1
376.1648	4
376.3255	3
376.8996	2
377.101	5
377.2811	5
377.4211	5
377.6499	2
378.3242	1
378.8585	3
379.0146	3
379.1333	2
379.2454	9
379.3528	6
379.7163	1
379.9225	3
380.23	5
380.3321	4
381.0887	4
381.2955	3
381.3709	1
381.5951	1
381.7152	1
382.223	4
383.1946	9
383.3662	6
383.7866	1
383.9802	3
384.2365	3
385.1696	11
385.2871	9
385.9794	2
386.1964	11
386.3559	3
386.4481	3
386.5342	3
386.9194	1
387.0202	1
387.1858	14
387.3761	5
387.6699	2
387.7868	1
388.2348	4
389.101	2
389.2105	5
389.316	7
389.7755	1
390.05	3
390.2069	2
390.3773	2
390.4935	1
391.0372	4
391.1982	2
391.7239	2
391.9477	3
392.2236	8
393.0313	4
393.1643	4
393.2739	6
393.7683	3
394.2461	7
394.343	3
394.8308	3
394.9778	3
395.2297	12
395.3607	2
396.013	2
396.1948	5
396.3031	3
396.5209	5
396.7776	3
396.9935	3
397.3331	23
397.4922	10
397.9019	1
398.1025	3
398.1954	3
398.4574	1
398.9034	1
399.2316	12
400.0552	3
400.2028	7
400.3932	8
400.6616	1
401.1665	15
401.445	1
401.6908	2
401.9746	1
402.1229	4
402.3086	4
402.5056	4
403.0153	3
403.1703	7
403.3874	4
403.6773	1
404.2404	4
404.958	4
405.1818	5
405.413	5
405.5941	4
406.2529	8
406.8142	2
407.0173	4
407.316	3
407.6048	3
408.3058	7
408.4348	2
408.92	3
409.142	3
409.3659	4
409.8418	6
410.0644	5
410.6446	3
410.9421	6
411.265	13
411.487	2
411.6768	4
411.9182	1
412.1602	6
412.3762	7
412.8362	3
413.2715	15
413.4755	5
413.6861	3
413.9796	3
414.1348	5
414.2759	3
414.8477	3
415.3038	5
415.7158	2
416.2729	5
416.576	3
417.227	12
417.3525	3
417.4453	3
417.6382	5
418.2018	4
418.5176	2
418.8936	3
419.1273	1
419.2682	7
419.5461	4
419.6903	3
419.8906	3
420.0883	1
420.2399	6
420.3334	3
420.6754	3
420.7876	3
421.0441	3
421.1496	5
421.2838	5
421.4348	2
421.8943	2
422.0153	1
422.2197	5
422.5343	7
422.6017	3
422.724	4
423.0787	3
423.3566	5
423.6432	3
424.1303	1
424.334	3
424.4443	2
424.5859	3
424.7817	8
424.9574	3
425.0851	2
425.2167	5
425.3236	5
425.4646	3
425.8608	1
426.1849	23
426.4716	4
426.6346	3
426.8244	5
427.2829	23
427.4339	12
427.8015	8
428.0989	12
428.2098	7
428.3161	7
428.4511	9
428.6115	6
428.7813	3
428.9611	10
429.1596	7
429.2612	6
429.4811	11
429.7545	3
429.943	3
430.1582	5
430.306	3
430.568	3
430.9738	3
431.2118	7
431.3676	3
432.0468	3
432.2975	7
432.4547	2
432.567	3
432.8752	2
433.0511	5
433.1995	2
433.3159	5
433.5646	3
434.0293	3
434.3523	1
434.6011	4
435.0264	3
435.1842	3
435.4083	5
435.7975	3
435.946	8
436.2242	7
436.4215	2
436.663	1
436.8556	4
437.0362	4
437.1191	3
437.279	4
437.4763	3
437.9439	2
438.1004	3
438.3211	2
438.4743	3
438.8851	2
439.0644	5
439.2216	3
439.4604	9
439.6899	3
439.8484	3
440.193	6
440.3181	8
440.4292	5
440.668	4
440.8393	6
440.9531	3
441.1418	10
441.2983	5
441.6757	6
441.9681	3
442.2659	1
442.5389	3
442.6921	3
442.8119	3
442.9866	7
443.2242	14
443.4524	16
443.7823	3
443.9523	4
444.3539	7
444.649	1
445.1416	10
445.2608	6
445.4723	4
446.0834	1
446.3672	2
446.4904	1
447.1143	3
447.3901	4
448.0997	4
448.4184	4
448.4987	3
448.6072	3
449.0933	5
449.2218	2
449.4213	2
450.1792	3
450.2887	7
450.4985	6
450.8326	3
451.0491	3
451.1767	2
451.3184	3
451.4253	6
451.5843	1
451.7794	3
452.0648	7
452.2879	3
452.5706	2
452.9428	2
453.1901	3
453.3692	9
453.9352	2
454.1765	6
454.5033	3
455.0494	5
455.1443	1
455.3602	4
455.5941	4
455.6937	2
456.1248	3
456.6563	1
456.8468	3
457.2138	6
457.5661	5
458.3222	81
458.6471	8
458.8991	9
458.9894	6
459.206	3
459.6065	3
459.8352	3
460.1689	4
460.3861	3
460.8288	1
461.0214	3
461.2888	1
461.4667	4
461.6908	3
461.8426	3
462.0104	5
462.1027	3
462.207	4
462.3903	3
462.4738	1
462.6029	3
462.9527	3
463.1125	4
463.3272	7
463.5332	1
463.6562	3
463.8295	5
464.0609	3
464.3779	7
464.7879	5
464.9806	2
465.1357	12
465.2675	7
465.4421	3
465.8675	1
465.9545	1
466.0876	3
466.2762	9
467.8303	3
468.3722	3
468.5093	5
469.2728	10
469.5183	4
469.7271	2
470.1185	3
470.2637	7
470.4651	4
471.0031	3
471.2133	4
471.3538	1
471.495	4
471.7065	3
472.2204	5
472.632	3
474.3353	5
474.4183	2
474.8701	3
475.0006	3
475.1566	3
475.3474	5
475.6566	3
475.9197	1
476.1259	2
476.2932	5
476.4807	2
476.9673	3
477.1367	6
477.3192	1
477.6661	3
477.9247	3
478.2155	3
478.4013	5
478.4975	5
479.0216	6
479.1285	4
479.3518	11
479.6606	3
479.805	3
480.18	3
481.0638	4
481.2676	9
481.4408	2
481.5524	3
481.7911	1
482.1528	4
482.2751	3
482.4182	6
482.5586	4
482.8769	4
483.0153	1
483.6491	3
483.9313	2
484.5097	3
485.2827	1
486.4048	3
486.8188	3
487.4167	3
489.0506	3
489.4125	4
489.5737	3
489.6714	3
490.3008	1
490.7456	2
491.2641	12
491.5805	3
491.9893	4
492.2201	6
492.3632	8
492.5104	10
492.6288	3
493.3521	9
493.8652	4
494.0432	2
494.3583	20
494.5758	3
494.8555	5
495.168	4
495.4396	3
495.53	1
495.7053	2
497.4652	2
497.569	1
498.7649	2
498.9062	1
499.1284	5
499.2241	2
499.3907	3
500.0286	3
501.0627	3
501.4429	3
501.6069	1
502.3614	3
502.7423	1
503.1772	4
503.3743	1
504.0668	4
504.2627	4
504.653	3
504.7533	3
504.8957	3
505.016	4
505.1871	5
505.3857	5
505.5562	5
505.9506	3
506.1826	6
506.3269	5
506.5074	4
506.7073	6
507.0724	4
507.7958	1
508.0732	2
508.2357	3
508.443	7
508.6115	1
508.9357	3
509.2259	2
509.6024	6
510.0236	3
510.1754	2
510.5057	1
511.0748	5
511.5476	3
511.7014	3
511.8746	5
512.0452	3
512.4263	5
512.6069	2
512.6932	1
512.8851	3
513.067	7
513.3934	3
513.6696	3
513.8322	3
514.1338	5
514.3431	6
514.4174	2
514.6708	5
514.9604	4
515.0748	2
515.2728	3
515.5524	4
515.7812	3
516.0093	3
516.1745	4
516.4133	5
516.61	4
516.7197	5
516.7959	3
516.9364	2
517.1344	11
517.3947	14
517.6254	7
517.8201	2
518.0355	1
518.1425	1
518.3626	5
518.7038	4
518.9514	9
519.1494	16
519.3949	16
519.5977	12
519.7047	3
520.351	20
520.6474	10
520.7524	3
520.919	3
521.1686	3
521.3673	10
521.6142	4
521.7313	3
521.8517	3
521.9601	3
522.0518	3
522.2619	2
522.4841	5
523.2543	1
523.366	2
523.6203	3
523.7361	5
523.9268	5
524.0413	4
524.165	1
524.4	11
524.6509	11
525.0129	11
525.3884	12
525.8214	18
526.0751	16
526.2036	14
526.4204	16
526.5864	9
527.0938	25
527.239	12
527.5596	20
527.7142	15
527.9766	12
528.2236	20
528.3594	13
528.5716	14
529.0489	21
529.4539	21
529.7363	19
530.0443	34
530.3756	20
530.699	37
531.3316	43
532.4255	98
533.5504	45
534.41	79
535.3963	999
536.4155	30
536.8568	10
537.1287	14
537.4401	10
537.7032	11
538.0703	15
538.3763	10
538.5357	8
538.8043	9
539.04	10
539.188	8
539.2838	3
539.4492	10
539.8182	20
540.0962	11
540.4003	13
540.6219	14
540.9682	10
541.3239	12
541.5563	10
541.8102	11
542.0198	15
542.3092	16
542.5215	8
543.4567	21
543.74	11
544.4146	27
545.0711	33
545.5126	46
545.7786	39
546.2729	55
550.419	999
551.0043	630
551.6104	302
552.3394	177
552.8739	106
553.7452	59
554.2043	42
554.5264	45
555.0945	27
555.4046	17
555.7695	17

NAME: Cucurbitachrome A; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)1)(C(C)(C)2)OC(C2)C1)C)C
INCHI: InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34+,38+,39+,40+/m0/s1
INCHIKEY: InChIKey=YMNKXGQZDVGTFM-WUGUVYSPSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000047; CAS 181229-73-2; NIKKAJI J755.058H;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 661
14.038	1
15.0481	8
23.0152	2
26.0348	3
27.0498	21
28.0485	2
29.0606	18
31.0521	4
37.0301	2
38.0257	1
39.056	28
40.052	4
41.0731	39
42.0846	3
43.0507	164
44.0506	1
45.0759	2
50.0309	3
51.05	4
52.0941	2
53.0685	8
54.0482	1
55.0618	37
56.052	3
57.0665	16
58.057	1
59.0816	6
62.0459	2
63.0088	5
64.0356	1
65.0468	17
66.0823	3
67.0614	30
68.0747	3
69.0511	53
69.5305	1
70.0414	8
71.0352	18
73.0953	1
74.0583	3
75.0347	6
76.0665	3
77.0388	64
77.5208	1
78.0456	14
79.0555	72
80.0579	19
81.0633	94
82.0503	11
83.0721	130
84.0433	4
85.0599	43
86.176	3
87.0476	21
88.137	2
89.067	10
89.4461	1
90.0643	7
90.5529	2
91.0748	230
92.0769	24
92.5788	1
93.0813	195
94.0881	15
95.0749	211
96.074	18
97.0752	59
98.0676	11
99.0952	8
100.1139	2
101.1014	3
101.7238	1
102.0797	16
103.0822	48
104.0866	25
105.0817	325
106.0899	47
107.0887	185
108.1115	31
108.5609	2
109.0893	157
110.1251	11
110.6888	1
111.0837	57
112.0665	6
113.0962	56
113.6854	2
114.1503	8
115.0812	144
116.0704	69
117.0839	164
118.0762	36
119.0814	370
120.0766	55
121.0733	219
122.0714	45
122.5194	2
123.0595	142
124.0605	17
125.0513	201
126.0665	17
126.4014	3
127.0716	50
127.4763	7
128.0664	177
129.0625	227
129.6017	2
130.06	94
131.0702	248
132.0702	70
133.0714	236
134.0737	33
135.0657	145
136.0822	61
137.0531	67
138.0612	10
138.3662	3
139.0822	119
140.0809	11
141.0688	147
142.0579	146
143.0716	303
144.0864	120
145.0905	389
146.0719	53
147.078	183
148.0852	34
149.0933	100
150.0787	21
151.065	184
152.1118	72
153.1001	108
153.672	5
154.1012	46
155.1032	203
156.1061	112
157.11	299
158.1266	68
159.1083	238
160.1028	155
161.1222	98
161.5782	4
162.1424	32
163.1275	102
164.1374	18
165.1361	216
166.1235	60
166.6176	6
167.1479	114
168.1611	58
169.1509	185
170.1536	76
171.154	186
172.1546	59
173.1439	147
174.146	31
174.5567	4
175.1609	87
176.1281	24
177.1445	40
178.1252	73
178.6098	7
179.143	153
179.6157	6
180.1251	162
181.1321	502
182.1276	72
183.136	183
184.1207	56
184.6194	3
185.1425	133
186.1164	37
187.1395	72
188.139	22
189.139	89
190.1519	46
191.1532	81
191.6785	4
192.1307	51
193.1331	183
194.1485	67
195.1277	194
196.1197	54
197.1367	176
198.1421	49
199.1358	95
200.1423	34
201.1494	49
202.157	34
203.1283	82
204.1493	18
205.1586	66
206.1191	47
207.1417	145
208.1402	111
209.1268	163
210.151	42
211.1386	109
212.1391	31
213.1524	67
214.1044	17
215.1311	56
216.1582	19
216.6782	5
217.1611	45
217.6937	3
218.1768	19
219.1683	91
220.1601	35
221.1649	422
222.17	42
222.6914	5
223.1632	76
224.1942	30
225.1758	62
226.2449	17
226.6677	3
227.1777	42
228.2601	18
229.2435	48
230.2397	22
231.1865	53
232.171	32
233.1923	121
234.1881	94
234.6862	3
235.1968	77
236.181	20
237.1904	64
238.2003	31
239.1981	43
239.7346	2
240.3086	14
241.2322	33
242.1937	15
242.6683	3
243.2055	33
244.1801	17
245.1801	56
246.218	114
247.2187	138
248.2573	25
249.2337	47
250.1729	21
251.2251	48
252.2276	27
253.2429	41
254.2962	10
255.2496	22
256.1781	15
256.7429	3
257.2952	39
258.1992	16
258.6262	4
259.2287	54
260.2071	27
261.2486	36
261.6502	6
262.2401	15
262.667	5
263.2069	36
263.7469	4
264.2744	17
265.2921	33
266.2346	13
267.2654	26
268.3469	9
268.699	1
269.2777	27
270.171	11
271.2408	69
271.7443	7
272.2731	32
273.2302	53
274.2757	43
275.2711	26
276.2668	17
276.771	2
277.2375	33
278.2328	14
279.2409	17
280.2492	5
280.7156	1
281.2326	18
282.1658	8
283.2506	30
284.2347	20
285.2697	75
286.2417	337
287.2645	102
288.3255	17
289.2604	24
290.3978	8
290.7769	3
291.2447	20
292.2308	13
292.7872	6
293.369	14
294.2918	12
295.2519	15
296.3008	10
297.2234	53
298.2601	68
299.259	174
300.2835	36
301.2197	19
302.3206	6
303.3964	15
304.2826	6
305.2323	11
306.2455	6
307.2843	19
308.298	8
308.6908	2
309.2485	25
310.2372	23
311.2262	84
312.2661	128
313.2428	39
314.2578	12
315.2476	8
316.3518	4
317.4182	14
317.8118	3
318.3705	5
319.2087	15
320.2376	8
321.2414	13
321.8132	1
322.2707	9
323.3129	21
324.2537	26
325.2455	108
326.2247	21
327.255	16
328.2855	5
329.4817	6
330.2835	4
331.391	8
332.2568	5
333.301	8
333.734	4
334.4218	9
335.3263	17
336.2564	14
337.4288	26
338.2699	14
339.288	16
340.3699	25
340.8663	1
341.4647	6
342.4706	5
342.8781	1
343.1964	6
343.795	1
344.4574	5
345.3364	7
346.3429	8
346.6742	3
347.3369	10
348.2928	5
349.3508	17
350.3198	19
351.3526	33
352.2964	329
353.3168	53
354.312	6
355.4476	6
356.3026	4
356.7748	2
357.3492	6
357.6811	1
358.3322	2
359.3791	8
360.3879	9
361.3203	11
362.3421	12
363.3003	34
364.348	32
365.3192	105
366.3538	31
367.4259	13
368.3578	3
369.3919	6
370.439	4
371.2691	6
372.2398	5
372.4953	4
372.7508	2
373.3512	9
374.3605	6
375.5106	11
376.2902	16
377.3638	38
378.297	23
378.7444	5
379.3709	74
380.3683	22
381.3517	4
381.8243	2
382.1692	2
382.3991	1
382.8845	1
383.3444	3
383.5999	3
383.9065	2
384.3409	4
385.3057	6
385.6699	3
386.2513	2
386.8073	2
387.2547	12
388.3156	7
389.3256	23
390.3485	28
391.3587	35
392.3307	62
393.3924	8
394.0064	2
394.3646	3
394.6844	1
395.5929	3
396.3734	2
396.8597	1
397.4484	6
398.4723	3
399.3811	7
400.3029	24
401.5704	8
402.4539	9
403.3376	18
404.3494	11
405.451	18
406.5143	5
407.2959	3
407.6675	3
408.4107	3
409.5256	3
409.8717	1
410.2946	3
411.3842	6
412.0123	1
412.3713	4
413.3451	13
414.5354	8
415.4698	9
416.3275	8
417.3517	25
418.3377	59
419.3877	129
420.3995	101
421.2833	6
421.9237	3
422.5002	3
422.8333	1
423.1407	1
423.6789	4
424.4476	2
424.8448	2
425.4727	6
426.4082	14
427.331	10
428.4205	11
428.8051	2
429.3307	10
430.3432	11
431.3805	25
432.341	46
433.3785	57
434.4289	5
434.9156	1
435.5947	4
436.0559	1
436.4531	3
437.3116	4
437.6703	3
438.5802	4
439.3235	9
439.708	5
440.4771	29
441.3359	8
442.4127	33
443.3614	8
443.7845	5
444.3487	8
444.7975	3
445.4002	40
446.4774	10
447.4137	11
448.427	53
449.466	7
450.518	3
451.3006	2
451.6855	2
452.4169	5
453.3922	12
454.3419	113
455.3301	9
455.6895	5
456.4468	15
457.5251	16
458.3467	9
458.8346	1
459.4766	17
460.5166	4
461.2614	3
461.6467	2
462.6484	2
463.586	3
464.241	2
464.9218	2
465.3072	3
465.9365	1
466.3468	3
467.3344	7
467.8731	3
468.2835	5
468.6042	2
469.2841	3
469.9127	1
470.7594	3
470.9518	1
471.4393	6
472.5428	11
473.4025	27
474.4548	47
475.3275	7
475.6098	5
476.0205	3
476.3927	5
477.2527	3
477.9073	1
478.331	2
478.883	1
479.2938	5
480.4364	8
481.3609	27
481.7332	7
482.5165	4
482.9788	2
483.775	4
484.6483	3
485.4446	10
486.9346	5
487.6668	7
488.7074	7
489.5296	10
490.2877	7
491.5212	6
492.3565	11
493.4359	15
494.4376	42
495.2072	5
495.7332	2
496.3619	2
496.9905	4
497.5038	6
498.5816	6
498.9922	3
499.4029	9
499.9675	3
501.6359	28
503.497	28
505.5894	28
506.4111	67
507.4254	65
508.4397	88
509.544	4
509.9678	3
510.4943	3
511.4575	6
511.8557	2
512.7419	3
513.4483	5
514.4117	4
515.465	6
516.3771	22
517.4564	3
517.8932	4
518.4457	10
519.4993	20
520.4631	999
521.4515	24
521.8619	6
522.2723	4
522.7981	4
523.5933	3
524.1577	1
524.5681	3
525.543	6
526.4922	15
527.4287	13
528.3909	17
529.5071	8
530.3283	3
530.7261	2
531.5089	3
532.3173	3
532.76	3
532.9718	1
533.4338	3
533.7675	1
534.5118	1
535.0509	1
535.3975	2
535.6541	2
536.5526	1
537.1945	3
537.9518	1
538.5424	2
539.6592	8
540.3911	6
540.6221	3
541.3925	20
542.6379	27
543.447	28
544.4229	11
545.4117	4
545.6815	4
546.5034	6
547.1969	1
547.8006	1
548.4428	2
548.8153	2
549.6503	3
550.0228	2
550.6779	1
551.3716	2
551.7827	2
552.2709	3
552.5536	1
553.3373	4
553.7613	3
554.6093	5
555.5344	24
556.511	37
557.5134	173
558.5158	11
560.0067	5
560.9706	4
562.1789	2
563.3486	4
564.6856	8
565.7909	3
566.6124	5
566.9589	3
567.6649	17
568.5763	5
569.6418	10
570.5019	11
571.5932	11
572.9413	10
582.7404	911
583.6267	73
584.4746	52
585.6437	678
587.6094	11
589.3441	16
600.549	999
604.0196	167
605.059	83

NAME: Cucurbitachrome B; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)1)(C(C)(C)2)OC(C2)C1)C)C
INCHI: InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34-,38+,39+,40+/m0/s1
INCHIKEY: InChIKey=YMNKXGQZDVGTFM-LRJXZMMBSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000048; CAS 181229-74-3; NIKKAJI J755.059F;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 619
14.0497	2
15.0563	5
23.025	1
26.0432	5
27.0602	29
28.0658	4
29.0674	28
31.0491	3
37.0576	1
38.0471	5
39.0689	53
40.0693	6
41.0808	106
42.0802	7
43.0574	465
44.0697	4
45.0725	3
47.0662	1
49.0284	1
50.0635	8
51.0547	22
52.0658	6
53.0756	42
54.0792	4
55.0726	153
56.0713	6
57.0932	61
58.0777	6
59.0767	18
61.0396	2
62.0744	4
63.066	18
64.0606	5
65.0744	37
66.0949	11
67.0842	84
68.0798	11
69.0766	153
70.0631	19
71.0698	68
72.0956	2
73.1108	3
74.0531	4
75.0594	9
75.3002	2
75.5345	1
76.0691	5
76.4699	1
77.082	150
77.6729	2
78.0916	34
79.0924	160
79.6817	1
80.0949	31
81.0951	188
82.0769	23
82.4823	1
83.1027	260
84.0994	7
85.0867	93
86.0968	4
87.0812	29
88.1114	3
89.1157	21
90.1213	8
91.1156	393
92.1151	57
93.1182	324
93.6624	1
94.125	25
95.1174	321
96.1042	29
97.1083	102
98.0897	24
99.098	11
101.1084	7
101.557	2
102.1145	21
103.1254	78
104.1229	36
105.1265	518
106.1278	71
107.1337	276
108.1256	44
109.1357	234
110.1308	15
110.5831	2
111.1176	78
112.0948	5
113.1401	79
114.2439	7
115.1253	209
116.1131	76
117.1267	212
118.109	49
118.6243	4
119.1228	492
120.1238	75
121.1206	279
122.1102	52
122.4806	2
123.1127	170
124.0993	21
125.0931	243
125.6121	2
126.1141	23
127.1222	76
128.1113	226
129.1147	289
130.1093	122
131.1182	306
132.108	96
132.6201	6
133.118	315
134.1248	39
135.1109	184
136.1172	100
137.1073	96
138.0935	11
139.1262	139
140.0882	15
141.11	200
142.1183	178
143.1203	377
144.1233	146
145.1304	489
146.1296	63
146.5097	6
147.1254	226
148.1207	30
149.1363	112
150.1232	27
151.1171	212
152.1401	97
153.1447	125
154.1548	60
155.1509	269
156.1599	133
157.1608	378
158.1611	88
159.1592	306
160.1508	197
161.1657	130
161.6517	3
162.1814	43
163.1785	118
164.1734	28
165.1752	290
166.1747	62
167.1781	145
168.1973	69
169.1947	236
170.202	101
171.2007	233
172.1893	70
173.1982	161
173.6615	5
174.2034	42
174.5869	3
175.2047	97
176.2037	24
177.1778	50
178.1979	105
179.1899	192
180.1781	180
181.1791	556
182.1884	81
183.1922	229
184.1967	62
185.1852	158
186.1757	52
187.1959	86
188.1877	26
189.1939	107
190.1809	46
191.1837	99
192.178	69
193.1759	226
194.1867	72
195.1797	228
196.1778	73
197.1858	202
198.1866	54
199.1849	103
200.1899	32
201.1678	58
202.1955	46
203.1883	94
204.2063	28
205.1786	74
206.1853	53
207.1879	165
208.1818	126
209.1931	169
210.1973	47
211.1957	112
212.2009	36
213.2081	71
214.1956	26
215.1868	76
216.2155	36
217.1998	54
218.2109	25
219.2132	95
220.2066	43
221.2176	445
222.2057	70
223.2284	112
224.2112	34
225.2286	61
226.2449	24
227.2414	52
228.2321	26
229.231	58
230.2459	29
231.2534	60
232.252	35
233.2436	123
234.2441	97
235.2591	84
236.2355	38
236.6576	4
237.2543	74
238.2798	36
239.2449	42
240.2664	17
241.2713	38
242.239	18
243.2664	38
244.2551	23
245.2567	58
246.2649	127
247.2641	148
248.2698	25
249.2697	58
250.2653	22
251.2627	45
252.2667	37
253.279	45
253.6833	4
254.279	11
255.2888	26
256.2989	17
256.6974	5
257.2936	44
258.262	22
259.2977	65
260.3075	20
261.2846	44
262.2935	14
263.2744	41
264.2823	18
265.2795	42
266.3085	18
267.2812	28
268.262	11
268.6424	3
269.3359	33
270.2968	12
270.6004	5
271.2927	74
272.281	42
273.29	60
274.3103	53
275.3042	35
276.2983	16
277.2927	35
278.3053	16
279.2944	21
280.3044	8
281.3051	26
282.2966	11
282.8154	2
283.3184	30
284.2868	25
285.3012	83
286.2938	357
287.3103	104
288.3018	14
289.3094	25
290.3219	9
291.3332	21
292.3162	17
292.7398	4
293.2963	24
294.2934	23
295.3214	24
296.3244	13
297.2977	52
298.3011	61
299.3238	176
300.3025	44
301.2988	22
302.2636	7
302.7873	1
303.33	14
304.2905	5
305.321	14
306.2756	6
306.6635	1
307.3397	16
308.3423	6
309.3134	26
310.3054	20
311.2912	90
312.2946	112
313.3046	51
314.2578	14
315.2983	11
316.2947	5
317.3737	12
318.369	5
318.7071	2
319.3104	19
320.3583	11
320.7617	1
321.3271	17
322.3199	8
323.3304	25
324.3331	23
325.3106	114
326.3153	21
327.3313	10
328.1996	5
328.6959	1
329.321	10
330.301	6
330.8006	2
331.3974	9
332.322	3
332.6945	1
333.3408	13
334.3518	8
335.355	23
336.352	16
337.4049	46
338.3463	15
339.3373	15
340.346	22
341.3358	7
342.3751	3
343.3859	5
344.3013	5
345.373	12
346.3875	10
347.3528	13
348.3438	9
349.3938	20
350.366	18
351.3702	45
352.3602	371
353.3551	49
354.4076	7
355.4444	8
356.5036	3
357.4131	8
357.8885	1
358.4056	2
359.3791	9
360.3911	13
361.4145	14
362.3996	16
363.3993	29
364.3736	30
365.3991	99
366.3761	43
367.3764	10
368.3721	6
368.9131	1
369.4574	3
370.4007	4
370.8062	1
371.4463	7
371.8439	1
372.4346	8
373.3943	9
374.4117	10
375.4179	13
376.386	17
377.4101	45
378.4184	20
379.4173	71
380.4034	15
380.9813	2
381.4571	5
382.3033	2
383.4163	6
384.5198	2
385.4223	6
385.8712	2
386.3824	3
387.3761	17
388.3875	10
389.3927	22
390.3501	13
391.4019	34
392.3867	54
393.3748	8
394.3918	3
395.4297	5
396.5829	3
397.3956	5
397.7203	3
398.4739	5
399.4195	7
400.3636	25
401.484	16
402.3883	9
403.4496	16
404.4182	12
405.5359	26
406.4247	3
406.9756	1
407.5329	5
408.2793	2
408.6446	2
409.5432	4
410.4565	3
411.5348	9
412.4113	4
413.4634	18
414.4426	7
415.489	9
416.4411	8
417.4654	37
418.4321	49
419.4341	118
420.4523	112
421.4754	6
421.8405	3
422.3657	3
423.4867	3
424.39	3
425.4439	6
426.4387	18
427.4752	11
428.4766	7
429.4941	11
430.3976	10
431.4909	26
432.4323	53
433.4313	48
434.4208	4
435.3881	5
435.9021	1
436.5652	3
437.4285	7
437.76	2
438.4328	4
439.5126	7
440.4642	28
441.4753	8
442.4271	29
443.4528	9
444.3776	10
444.6693	3
445.4355	33
446.3476	7
447.4121	12
448.4206	46
449.4997	5
450.2614	2
450.8981	2
451.6551	5
452.3367	4
452.7137	2
453.4178	12
454.4285	99
455.4585	9
456.4243	11
457.4545	25
458.0129	2
458.5121	8
459.5135	19
460.3898	5
461.393	5
461.9645	2
462.528	4
463.4656	5
464.4594	3
465.4501	5
465.7359	2
466.4414	4
467.4434	6
467.7272	2
468.0639	1
468.5273	3
468.9457	3
469.3338	3
469.7603	2
470.5926	6
471.481	4
472.4578	9
473.4522	18
474.4403	49
475.4991	7
476.3478	4
476.7216	2
477.4709	5
478.4658	15
478.9744	2
479.3564	6
479.7592	2
480.4669	13
481.4716	21
482.6851	2
483.4363	2
484.5295	6
485.5715	10
485.9584	6
487.4661	9
488.6014	6
489.5939	11
490.429	8
491.51	9
491.873	3
492.4962	9
492.9059	3
493.5082	20
494.4953	37
494.9587	4
495.5312	5
496.3202	4
497.6016	4
498.5479	7
499.4558	14
499.7878	5
501.538	31
505.5541	28
506.4881	48
507.512	74
508.4911	80
509.4381	6
510.0272	3
511.1573	5
511.7898	3
512.3694	5
512.8302	2
513.4997	6
514.0889	2
514.5273	5
514.956	1
515.5421	8
516.4799	25
517.5029	7
518.6561	9
519.5668	19
520.5177	999
521.5076	22
522.1745	5
522.6458	3
523.4778	3
524.2266	3
525.5734	6
526.4987	12
527.5361	12
528.5128	11
529.597	4
530.5304	3
530.8079	1
531.6869	2
532.3125	3
532.6525	2
533.3472	2
533.745	1
534.1653	1
534.8953	2
535.5049	1
536.8158	1
538.0673	2
539.5629	9
540.4087	6
540.8307	5
541.5064	20
542.5128	36
543.5095	26
544.5079	8
545.5305	6
546.444	5
546.9111	1
547.4891	2
548.1763	2
548.9695	1
549.6503	3
550.8401	2
551.3058	2
551.9353	1
552.7832	2
553.6874	2
554.4921	4
555.5634	17
556.5528	23
557.5118	159
558.4435	11
558.8676	5
560.3569	2
561.0076	3
561.7178	5
562.2994	3
562.8826	3
563.3583	5
563.6942	5
564.6197	11
565.3091	4
566.4872	5
567.6954	17
568.5587	10
569.637	13
570.5661	11
571.598	8
572.6508	10
582.689	934
583.7183	95
584.5677	77
585.6437	699
586.6073	18
600.4736	999
603.8094	185
604.7943	88

NAME: Cucurbitaxanthin A; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)3)C(C)(C)CC(C3)O)C(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)1)(C(C)(C)2)OC(C2)C1)C)C
INCHI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
INCHIKEY: InChIKey=LMIFPRVTIOZTJN-SZYTUFQFSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000049; CAS 103955-77-7; LIPIDBANK VCA0062; NIKKAJI J710.162G;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 657
1.5185	1
11.984	1
14.0322	3
15.0408	7
24.8089	1
25.0165	1
26.0355	7
27.0395	42
28.0499	4
29.0487	49
30.0669	1
31.0343	6
36.0281	1
37.0218	4
38.0299	7
39.0428	82
40.0492	15
41.0567	199
42.0533	12
42.4174	1
43.0344	788
44.0438	3
45.0437	8
49.0034	2
49.2155	1
50.0328	16
51.037	44
51.3591	1
52.0483	17
53.043	93
54.036	4
55.0497	393
56.0532	11
57.0642	128
58.0259	12
58.6545	1
59.0478	23
60.0906	1
60.4731	1
61.0217	3
61.396	1
62.0585	8
63.0488	37
63.4533	1
64.0333	9
64.2866	1
65.0518	81
65.7468	1
66.0531	15
66.5427	1
67.0572	180
67.7224	1
68.055	23
69.0566	345
70.0428	34
70.4367	1
71.044	119
72.0627	1
73.0504	2
74.0465	10
75.0756	15
75.3418	2
76.0355	10
76.3193	2
77.0568	270
77.6018	3
78.0695	57
79.0684	322
80.0558	52
80.5059	1
81.0697	393
81.7016	1
82.0562	28
82.5709	2
83.0771	476
84.069	8
85.0635	154
86.018	5
87.0457	34
88.072	4
89.0982	38
89.6708	2
90.1014	14
91.0854	691
92.0906	76
93.0872	592
94.1011	34
95.0918	481
96.0885	34
97.086	160
97.6655	1
98.0787	32
99.0734	11
100.0619	3
101.0964	12
102.0874	36
103.0983	122
103.5671	2
104.0931	50
105.0967	999
106.1008	113
106.5652	2
107.1066	508
108.0958	58
109.1058	338
110.0938	15
111.0961	129
112.0817	3
113.1069	138
114.1309	11
115.0975	334
116.088	125
117.0956	367
118.0821	89
119.0899	980
120.092	129
121.0971	475
122.0751	43
122.455	4
123.0886	154
123.5816	3
124.1064	10
124.4588	2
125.0899	146
126.0775	28
127.0965	140
128.081	380
129.0811	519
130.0781	201
131.0822	657
132.0903	161
133.0881	589
134.0828	66
135.0888	265
136.0786	28
136.4454	3
137.0806	83
138.0794	11
139.0982	275
140.1109	22
141.0795	340
142.0797	353
143.0854	745
144.098	248
145.0984	939
146.094	97
147.1053	317
148.1293	34
149.1161	140
150.1303	20
151.1249	62
152.1013	121
152.4564	10
153.1184	212
154.1172	103
155.1214	486
156.1205	276
157.1264	722
158.1362	161
159.135	570
160.1242	415
161.1499	170
162.1394	32
163.1489	83
164.1459	23
165.1467	297
166.1527	105
167.1505	273
168.1655	129
169.1658	443
170.1594	180
171.1731	426
172.1652	89
172.5578	10
173.1774	285
174.1679	50
175.1771	187
176.157	36
177.1601	72
178.1459	139
179.1518	314
180.1509	119
181.1492	710
182.1541	152
183.1552	411
184.1644	107
185.1578	296
186.1607	61
187.1583	125
188.1776	24
189.1553	116
190.1532	40
191.1411	137
192.1401	106
193.1352	251
194.1369	146
195.1438	462
196.1496	129
197.1576	448
198.1555	78
199.16	153
200.1651	28
201.1677	85
202.1282	78
203.1501	116
204.1466	47
204.5788	6
205.1451	132
206.1442	98
207.1499	256
208.1621	154
209.1551	342
210.1699	68
211.1714	190
212.1765	35
213.1759	84
214.1453	21
215.1609	102
216.1618	42
216.5154	6
217.1753	116
218.1694	48
219.1792	143
220.1819	74
221.185	487
222.1962	58
223.1878	222
224.206	46
225.2077	101
226.1745	40
226.5312	5
227.194	61
228.1954	31
229.2096	82
230.1749	39
231.2057	98
232.1898	53
233.199	211
234.2209	71
235.2169	152
236.2026	32
237.2195	98
238.2229	33
239.2174	69
240.1999	19
241.2136	65
241.6689	6
242.2247	24
243.2082	66
244.2138	26
245.2135	106
246.2213	196
247.231	224
248.2179	36
249.2314	99
250.2298	27
251.2393	64
252.2615	24
252.6318	4
253.25	51
254.2265	23
254.6528	6
255.2389	62
255.6374	12
256.219	25
256.6053	6
257.2373	66
258.2336	27
259.241	107
260.2611	37
261.2505	85
262.2759	21
263.2489	78
263.6974	11
264.2159	24
265.2329	47
266.2937	16
267.2476	43
267.7091	6
268.2313	19
269.2557	51
270.2477	22
271.2603	96
272.2606	52
273.255	87
274.2638	30
275.2754	54
276.3007	21
277.2874	46
278.2712	18
279.2849	42
280.263	12
281.271	28
282.2527	20
282.672	3
283.2862	56
284.2575	32
285.2634	126
286.2523	903
287.2619	60
288.217	12
289.2707	33
290.3262	12
290.7823	3
291.2912	25
291.7747	9
292.2474	29
293.2708	24
294.2571	9
295.306	30
296.2756	12
297.2797	69
298.2638	106
299.259	169
300.2481	22
301.2625	30
302.2897	9
303.2952	22
304.2414	12
305.313	18
306.2691	10
306.5774	4
307.3146	32
308.2898	13
309.2543	35
310.2613	22
311.2654	101
312.2555	140
313.2647	34
314.2991	8
315.2946	15
316.2918	7
317.2406	11
318.2524	8
319.3192	19
320.3235	8
321.2888	21
322.2856	20
323.3109	31
324.2845	16
324.6772	3
325.2929	58
326.2339	15
327.293	17
327.7817	2
328.2705	4
329.3362	13
330.3801	7
331.3362	16
331.7608	2
332.3254	8
333.3085	16
333.7459	2
334.3076	8
335.3406	32
336.3319	16
337.325	62
338.3513	34
339.2708	15
340.3681	8
340.6967	4
341.3336	13
342.2898	7
343.3326	10
344.2749	4
345.3401	17
346.352	10
347.3735	19
348.3369	12
349.3509	45
350.2925	23
351.3351	34
352.3291	31
353.3342	10
354.4277	4
355.3496	8
355.6995	2
356.3883	6
357.3673	11
358.5403	4
359.3918	8
360.3602	8
361.3554	30
362.3381	34
363.351	211
364.361	597
365.3239	71
366.3199	10
366.7613	3
367.3839	9
367.9972	2
368.4307	3
369.4304	7
370.3151	3
371.3575	10
372.3781	13
373.3357	19
373.8564	1
374.2887	4
375.3523	23
376.3845	28
377.3383	28
378.3489	44
379.369	19
380.3751	5
381.4113	11
381.9428	2
382.4823	4
382.8388	1
383.4225	10
384.3391	6
385.3932	21
385.8414	2
386.4332	3
387.4196	10
387.7621	4
388.3478	10
389.344	15
390.3323	8
391.3303	38
392.3174	10
393.4435	7
394.295	2
395.3471	8
395.6189	3
396.4263	2
397.414	11
398.3733	17
399.358	13
400.3301	6
400.6795	2
401.4321	34
402.4124	47
403.4007	44
404.3875	11
405.422	8
406.4597	2
406.8789	1
407.3646	7
408.3914	3
409.3856	5
409.7584	3
410.4645	4
411.4645	11
411.9022	3
412.4551	17
413.4901	16
414.4778	11
415.4167	68
416.3887	170
417.3941	65
418.3411	13
419.3262	11
420.4267	6
421.3882	3
422.2233	2
422.8449	1
423.4524	12
424.0646	2
424.498	2
424.8461	2
425.4236	18
426.4732	11
426.7971	4
427.5099	10
428.3793	39
429.3736	35
430.4296	39
431.4178	101
432.3649	8
432.7413	3
433.3485	3
433.8214	1
434.4334	2
435.4188	7
436.3774	4
437.3788	8
438.3929	93
439.3897	9
440.3407	11
441.3836	27
442.4013	26
443.4333	18
443.9825	5
444.4068	11
444.934	2
445.4295	8
446.5552	3
447.0033	3
447.5844	2
448.5266	2
449.4198	11
450.4017	6
451.3996	10
451.8764	2
452.3992	6
453.4305	6
453.7759	2
454.5015	5
455.4506	7
456.357	15
456.7722	7
457.414	22
458.403	122
459.5173	4
460.3193	8
461.6291	5
462.4062	7
463.3448	11
464.3942	41
465.3947	11
465.8554	2
466.5536	7
466.9462	2
467.4782	10
467.9073	7
468.4932	7
469.5193	10
470.4125	11
471.377	20
472.5206	8
473.4171	9
474.4247	15
475.4291	8
476.4003	19
477.4635	23
478.3826	20
478.736	3
479.1528	4
479.5712	2
480.2733	3
480.6299	1
481.3795	6
482.5002	6
483.4498	14
484.4739	35
485.479	17
486.5002	14
487.5609	11
488.3808	10
489.4261	28
490.4551	224
491.5316	20
492.4578	253
493.593	8
494.4338	4
495.5866	4
496.4164	7
497.4855	9
497.8466	3
498.4421	5
498.7985	3
499.44	16
500.476	47
500.9005	6
501.5485	6
502.4024	12
502.7716	6
503.4544	49
504.4622	686
505.47	26
505.8915	6
506.6347	3
506.8217	2
507.7299	4
508.4605	3
509.4828	7
510.4719	35
511.4278	10
511.7575	4
512.4551	23
513.5458	4
513.8693	3
514.3544	4
515.5005	5
516.3106	4
517.1193	2
517.4421	2
518.5927	2
519.1545	2
519.7891	1
520.1215	1
520.4064	1
521.239	1
521.6537	1
522.0289	1
522.6684	2
523.4821	4
524.5665	6
525.4373	16
526.4601	49
527.4894	30
528.4443	13
529.4435	2
530.4492	39
531.2205	2
531.7273	2
532.212	2
532.5335	1
532.9628	1
533.4966	2
533.8419	1
534.5547	2
535.1124	2
535.6098	2
535.9979	1
536.5096	1
536.7821	1
537.2336	3
537.4206	2
538.0369	2
538.731	2
539.4725	6
540.4708	44
541.4549	99
542.4533	11
542.8431	6
543.634	5
544.0857	2
544.6658	4
544.9638	1
545.9323	3
546.2002	2
546.4015	1
546.9563	1
547.5032	2
547.8298	2
548.1896	2
548.5812	2
549.1107	2
549.3422	3
549.5562	1
550.3775	5
550.8325	2
551.554	19
552.2183	2
552.5434	4
552.8494	2
553.6359	7
554.5034	9
555.5437	7
556.0004	2
556.4984	3
557.0186	8
557.7768	6
558.6381	7
562.1978	25
566.6329	584
567.5628	60
568.4976	80
569.586	524
570.2388	18
584.4693	999
588.4694	202
589.3176	97
590.4539	48
591.6298	36

NAME: Diadinochrome; FAB-EBEB; MS2; m/z
PRECURSORMZ: 582.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(C)=CC=CC=C(C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C)C
INCHI: InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1
INCHIKEY: InChIKey=USOIUYXBYYVLLZ-BSIAVYDPSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000050; CAS 24381-84-8; NIKKAJI  J1.464.539J;
Comment: PrecursorMz=582.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 601
15.0195	1
26.0126	2
27.0156	15
28.0249	2
29.0246	20
31.0141	3
37.0102	2
38.0173	6
39.0249	46
40.0324	6
41.0393	98
42.0189	3
43.0236	164
44.0268	3
45.0374	5
49.011	1
50.0271	12
51.0308	33
52.0403	13
53.0462	58
54.0575	3
55.0553	114
56.0583	2
57.0759	110
58.0117	1
59.0584	23
61.03	2
62.0412	11
63.0364	28
63.412	1
64.0458	7
65.0494	46
66.047	11
67.0586	81
68.0641	5
69.0632	88
70.0457	2
71.0521	27
72.0517	1
73.024	1
74.0304	10
75.0297	14
75.4221	1
76.0426	9
77.0484	137
77.5056	1
78.0572	25
78.4533	1
79.0692	115
80.0527	17
81.0705	102
82.0596	6
83.0726	51
84.0778	1
85.0751	94
86.0323	6
87.056	9
88.0502	4
89.0575	19
90.0781	6
90.4439	2
91.0688	276
92.0834	29
92.5158	1
93.0895	171
94.0762	10
95.0861	142
96.0872	13
96.4796	1
97.0796	21
98.0521	4
99.0704	4
100.0469	2
101.0692	9
101.6197	1
102.0826	19
103.0869	56
104.0931	23
105.1012	298
106.1	28
107.1117	133
108.1013	13
109.1035	86
110.0962	8
111.0794	13
112.0867	1
113.0843	8
113.5669	1
114.0835	8
115.0731	160
116.0754	53
117.0906	132
118.096	24
119.1029	277
120.0886	27
121.1098	118
122.0869	23
122.4963	1
123.0882	81
124.0908	10
125.0719	127
125.5858	1
126.0658	13
127.0724	67
128.0689	180
129.0781	192
129.5257	1
130.0885	71
131.0888	164
132.0902	32
133.0929	124
133.5658	2
134.1083	15
135.0902	95
136.0965	50
136.5132	1
137.0808	45
138.0662	6
139.0643	37
140.0868	11
141.0754	161
142.0884	142
143.0909	219
144.106	60
145.1105	165
146.116	30
147.1108	108
147.6379	1
148.1066	12
149.1034	63
150.1128	20
151.0997	149
152.0875	100
153.0998	107
154.1012	49
155.1152	171
156.1185	91
157.1344	197
158.1275	42
159.1333	93
160.14	14
161.1357	48
162.1321	23
163.1532	62
164.1275	26
165.1264	281
166.1261	63
167.1384	131
168.1516	58
169.1526	159
170.1642	56
171.1646	114
172.1658	26
173.1557	72
174.1464	12
175.1616	48
176.1178	23
177.1345	36
178.1279	117
179.1219	191
180.1406	146
181.148	282
182.1441	60
183.1528	145
184.1501	35
185.1601	59
186.1467	17
187.1338	34
188.1457	12
189.122	84
190.123	41
191.1246	111
192.1267	78
193.1295	196
194.1328	74
195.1367	154
196.1291	41
197.1463	89
198.164	24
199.1459	42
200.1404	14
201.1476	34
202.0947	66
203.1272	91
204.1117	35
205.1331	91
206.1308	69
207.1411	176
208.1519	72
209.1511	115
210.1629	23
211.163	56
211.6022	3
212.1758	20
213.1524	39
214.1539	11
215.1315	81
216.1339	39
217.1368	90
218.1524	37
219.1685	98
220.185	51
221.1897	200
222.1948	37
223.2003	60
224.1818	20
225.1882	31
226.1705	21
227.1654	33
228.1608	34
229.1811	78
230.1773	39
231.1842	93
232.1787	47
233.1982	97
234.218	52
235.2137	58
236.1975	17
237.2185	39
238.1907	14
239.1632	49
240.1854	18
241.1833	47
242.1692	25
243.1924	72
244.1914	33
245.1907	77
246.2027	39
247.215	87
248.2154	28
248.5736	3
249.2284	46
250.2418	11
251.2061	28
252.183	21
253.1974	35
254.1749	15
255.2023	48
256.2053	29
257.2083	67
258.2239	29
259.215	62
260.2065	21
261.2354	54
261.7438	4
262.215	14
263.2198	31
264.2372	11
265.2302	28
266.1737	15
267.2418	37
268.2231	17
269.2296	49
270.2116	20
271.2435	58
272.2384	29
273.2461	46
274.2789	21
275.2607	23
276.1926	10
277.2616	22
278.2437	7
279.2138	29
280.2213	10
281.2541	38
282.2622	21
283.2581	46
284.2667	17
285.2632	53
286.2723	32
287.2692	53
288.2165	8
289.2388	19
290.2489	8
290.7603	7
291.2835	26
292.2303	9
293.2771	21
294.2119	11
295.2716	28
296.2568	13
297.2546	34
298.2527	18
299.2635	70
300.2495	13
301.2732	25
302.2472	11
303.2713	16
304.2208	4
305.2454	16
306.2327	5
307.2202	20
308.2455	9
309.2584	24
310.234	9
311.2474	31
312.261	21
313.2498	22
314.2387	5
315.2654	13
316.2422	6
317.2443	14
318.2341	4
318.5974	1
319.224	10
320.2643	6
321.2671	15
322.3329	6
323.2734	17
324.2643	6
325.3055	52
326.3093	8
327.2631	12
328.33	4
329.2967	11
330.2761	6
331.2683	14
332.2732	3
333.2908	18
334.3463	7
335.3123	13
335.7137	1
336.2782	8
337.2945	16
338.2983	9
339.3149	10
340.2815	3
341.2733	12
342.3155	3
343.2951	12
344.3503	4
345.3176	12
346.3354	9
347.3156	12
348.3463	7
349.3017	10
350.2698	6
351.2884	18
352.3323	220
353.326	16
354.1312	3
355.3014	8
355.7921	1
355.9809	1
356.3585	3
356.6857	1
357.3528	9
358.3725	5
359.2916	18
360.3619	7
361.2939	11
362.3387	8
363.2322	7
363.8993	2
364.3021	6
364.6671	1
365.3092	31
366.0268	2
366.883	1
367.349	4
368.325	3
368.7217	1
369.3264	12
370.3467	5
371.3295	14
372.3753	9
373.3331	19
374.3793	33
374.8457	1
375.3878	7
376.4337	3
377.3907	6
378.3731	8
379.3934	9
380.1492	2
380.6406	2
381.3335	4
381.6233	2
382.1021	3
383.3876	8
384.3076	7
385.3413	14
386.3625	18
387.3459	42
388.38	15
389.3133	9
390.3097	1
390.8143	1
391.3946	12
392.4291	3
393.2998	5
394.1579	2
394.4481	1
395.319	4
396.4676	5
397.3513	6
398.2477	3
399.3336	8
400.369	54
401.3794	53
402.3899	254
403.3247	7
404.3228	3
404.7903	1
405.3715	2
406.155	1
406.7742	1
407.2924	3
407.8864	1
408.2024	1
408.4799	1
409.325	5
410.334	5
410.662	1
411.4063	5
411.6965	1
412.3021	2
413.2863	4
414.2705	2
414.7374	1
415.3306	10
416.3782	3
416.7442	1
417.2365	2
417.893	1
418.3096	3
419.4206	12
419.8878	1
420.2414	1
421.3274	7
422.4135	2
423.4113	10
424.4092	2
425.3943	3
426.4543	3
427.4261	4
428.3601	2
429.3447	9
430.3673	55
430.8723	2
431.3521	10
431.895	1
432.2991	1
433.3977	2
433.5872	1
433.9281	1
434.2818	1
434.5849	1
435.3932	4
436.4037	82
437.3133	5
437.945	1
438.3745	6
438.7662	1
439.3853	4
440.472	1
441.521	2
441.7737	1
442.3677	4
443.3663	13
443.7834	1
444.5039	2
445.2878	3
446.4382	2
447.3233	5
448.5499	1
449.3972	4
450.0169	1
450.409	2
451.2438	3
451.7245	1
452.3823	3
452.6226	1
453.407	3
454.4064	2
455.4566	5
456.3171	1
456.7979	1
457.4434	2
457.9622	1
458.4938	3
459.3925	2
460.0886	3
461.3274	4
462.4649	11
463.375	12
464.5379	2
465.4608	3
466.4722	3
467.2688	5
468.3057	3
469.4817	5
473.0864	35
474.0099	14
475.4142	13
476.4138	7
477.3881	7
478.1727	2
478.6915	2
479.3622	4
480.4254	4
481.4633	6
482.4127	8
482.7165	4
487.4391	49
488.3883	15
489.4379	76
490.4622	36
491.3476	3
492.1823	2
492.8654	1
493.3587	3
494.2948	1
494.6617	1
495.484	7
495.9521	1
496.5973	2
497.5336	6
498.508	2
499.2798	3
499.5709	2
500.3049	6
501.4439	10
502.4691	415
503.4565	9
503.8995	2
504.4944	2
505.3173	2
505.849	1
506.2921	1
507.4063	4
507.7228	1
508.4445	4
509.3182	4
510.4326	3
511.4077	4
512.0536	1
512.5223	1
513.0035	1
513.4722	2
514.3082	3
515.105	1
515.5598	1
516.0526	2
516.5075	1
517.5311	2
518.1882	2
518.5927	1
519.2119	2
520.1977	1
521.3858	3
522.4476	5
523.4842	7
524.4576	14
525.4185	4
525.8863	1
526.3667	5
527.53	3
528.3898	3
528.8451	1
529.7177	2
530.097	1
530.4132	1
531.5009	4
531.817	1
532.2977	2
532.8668	1
533.3727	2
534.2961	3
534.7389	2
535.2575	3
535.8395	1
536.4467	4
537.4208	11
538.4457	12
539.4705	8
540.4069	5
541.4572	7
542.6215	3
543.4947	6
545.5577	6
546.3425	6
547.14	3
548.1273	5
549.4186	24
550.4567	6
551.4063	15
552.4319	9
553.4828	40
554.5718	5
554.9138	3
564.5172	179
565.4404	62
567.502	999
582.5342	999
586.0995	47
586.8581	25
587.8696	13
588.8307	7
590.6517	6
591.2081	3

NAME: Cyclodiadinoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 582.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
INCHIKEY: InChIKey=QOCBLJWPUILPNE-DGDOQUKGSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000051;
Comment: PrecursorMz=582.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 552
14.0132	1
15.0222	5
22.9885	1
26.0096	5
27.0125	40
28.0179	4
29.0242	45
30.009	1
31.0076	4
37.0009	5
38.0005	13
39.0121	101
40.0141	13
41.0274	263
42.0236	14
43.0085	999
44.0052	5
45.0224	9
48.9941	2
50.0021	32
51.0151	70
52.0201	24
53.0295	138
54.0374	8
55.0388	495
56.049	17
57.0584	110
58.0413	16
59.0459	31
61.0262	7
62.0116	24
63.019	68
64.0319	15
65.0329	111
66.0379	22
67.0457	180
68.0573	23
69.05	333
70.0336	43
71.0386	132
72.0394	1
72.5929	1
73.0257	3
74.0075	22
75.0209	38
76.0246	21
77.0302	328
78.0377	62
79.0416	280
80.0472	41
81.0558	287
82.0395	31
83.0695	455
84.0534	10
85.0519	143
86.021	13
87.0245	48
88.0346	10
89.0391	52
90.065	17
91.0502	655
92.0606	60
93.0679	354
94.0653	20
95.0657	329
96.0559	28
97.0673	151
98.0316	32
99.0567	18
100.0359	4
101.0335	21
102.0537	46
103.0579	137
104.0627	57
105.0693	737
106.0736	61
107.0839	306
108.0692	46
109.0795	225
110.0414	10
111.0761	107
112.0817	5
113.0862	128
114.039	16
115.0424	418
116.053	143
117.0538	330
118.0591	66
119.0658	642
120.0626	65
121.0694	301
122.0548	35
123.0616	140
124.0512	11
125.0621	128
126.0472	39
127.0408	179
128.0356	502
129.0403	522
130.0492	196
131.055	446
132.0649	108
133.0602	337
134.0581	37
135.0571	129
136.043	28
137.0565	51
138.0277	11
139.0682	281
140.0401	35
141.0378	422
142.0496	374
143.0552	595
144.0662	185
145.0695	570
146.071	67
147.0792	230
148.0636	20
149.084	65
150.0644	29
151.0604	90
152.0588	225
153.0625	300
154.0715	125
155.083	513
156.0879	264
157.0953	566
158.099	130
159.0992	342
160.0914	392
161.1081	109
162.0944	21
163.1009	74
164.1127	43
165.0866	503
166.0999	169
167.1051	346
168.123	143
169.1244	441
170.1302	150
171.1323	328
172.1233	68
173.1388	204
174.1177	32
175.1197	64
176.0955	58
177.1139	63
178.0955	274
179.1047	462
180.1072	173
181.1178	661
182.123	166
183.1184	366
184.125	90
185.1216	188
186.1219	40
187.1228	85
188.0927	29
189.0933	198
190.0961	79
191.1039	284
192.0987	192
193.1047	397
194.1128	192
195.1184	440
196.1231	113
197.1284	350
198.1266	55
199.1314	110
200.108	33
201.1124	69
202.0839	173
203.0969	205
204.1044	95
205.1139	236
206.1163	175
207.1268	371
208.1364	189
209.1403	295
210.134	61
211.1435	152
212.155	33
213.1334	89
214.1336	30
215.1251	212
216.1293	105
217.1431	226
218.1558	93
219.1522	243
220.1643	117
221.1769	489
222.1868	88
223.1896	181
224.1697	40
225.1886	78
226.1542	70
227.1662	83
228.1572	72
229.167	190
230.1696	85
231.1796	205
232.1818	110
233.192	303
234.2073	103
235.1983	184
236.199	42
237.1939	99
238.1968	25
239.1694	105
240.173	33
241.1571	95
242.1769	60
243.177	161
244.1914	91
245.1861	213
246.2058	210
247.2042	256
248.1891	53
249.2083	115
250.1723	28
251.2092	62
252.1722	55
253.1757	96
254.1811	46
255.1807	118
256.2022	67
257.2015	147
258.1947	75
259.2053	171
260.2007	65
261.2181	136
262.2126	26
263.1593	83
264.2101	25
265.19	73
266.1872	40
267.2002	105
268.201	40
269.2053	117
270.2036	61
271.2069	154
272.2104	49
273.219	138
274.2246	44
275.2342	74
276.1754	31
277.2178	56
278.1968	22
279.2071	53
280.2083	28
281.2317	109
282.2086	47
283.2215	107
284.2097	46
285.2232	128
286.2353	571
287.2384	86
288.2463	22
289.2234	49
290.1648	12
291.1995	36
292.2461	18
293.2213	56
294.2029	34
295.2316	84
296.2168	39
297.2163	83
298.2348	52
299.2285	205
300.2224	27
301.24	49
302.2188	15
302.5341	3
303.2212	32
304.216	10
305.2094	32
306.1797	18
307.2188	54
308.227	24
309.2104	49
310.2064	25
311.2199	106
312.2383	107
313.2224	53
314.2225	16
315.2133	31
316.2309	11
317.2299	34
318.2167	15
319.2396	34
320.2126	17
321.2531	55
322.2485	17
323.2267	33
323.6845	4
324.2397	18
325.2622	61
326.2253	15
327.2357	33
327.7597	2
328.2744	8
329.2585	23
330.2616	10
331.2522	27
332.2651	11
333.2624	52
334.2725	26
335.2706	51
336.289	30
337.284	32
338.2682	12
338.6434	3
339.2934	25
340.2592	10
341.2863	26
342.3057	8
343.3002	24
344.3042	10
345.2802	37
346.3097	23
347.2985	59
348.3064	17
349.2939	31
350.3194	14
351.3136	33
352.3315	26
353.3103	24
354.3112	6
355.2965	19
356.3072	6
357.3149	18
358.3384	9
359.3181	37
360.3404	28
361.3471	106
362.3556	279
363.3176	18
364.3269	13
365.3269	44
365.8568	2
366.3286	7
367.2865	15
368.4112	6
368.7935	1
369.3331	10
370.3181	11
371.3425	23
372.3404	9
373.3415	27
374.3396	24
375.3363	14
376.3282	8
376.7609	2
377.3258	17
378.3314	15
379.323	9
381.1034	15
382.3111	7
383.3347	28
383.7835	1
384.3363	11
385.3334	20
386.2912	9
387.3043	8
387.8164	1
388.3789	3
388.6106	1
389.3213	11
390.3159	6
391.3452	14
392.3069	7
393.3569	8
394.2904	4
395.3092	12
396.317	10
397.3471	20
398.3079	7
399.3224	51
400.3575	26
401.3549	47
402.3462	7
402.856	1
403.3501	10
404.3163	5
405.2999	7
406.3452	3
407.2896	5
407.8439	2
408.4012	3
409.3478	10
410.3938	7
410.7346	3
411.3895	14
412.4152	9
413.3716	55
414.3755	116
415.3842	38
416.3535	6
417.3435	5
418.3809	7
419.4027	8
420.3977	5
421.3565	12
422.3959	4
423.328	11
424.3566	8
425.3865	10
426.3681	21
427.3908	36
428.3679	19
429.3498	14
430.2655	2
431.3881	7
432.3481	2
433.3477	4
434.2875	4
435.3741	8
436.3914	33
437.382	7
438.3821	8
439.3712	31
440.4126	14
441.3624	16
442.4245	6
443.3587	10
443.7934	1
444.421	6
445.36	4
445.768	2
446.3008	2
447.3381	10
447.9753	2
448.3881	6
449.4287	7
450.4615	4
451.4343	7
452.3961	5
453.4134	9
454.4481	12
455.4196	27
456.4182	72
457.4737	5
458.9409	5
460.3022	4
461.42	10
462.4306	18
463.424	6
464.2531	3
465.3902	7
466.5164	5
467.3963	12
468.3869	8
469.4375	11
470.365	7
473.0151	26
474.398	9
475.4507	23
476.4403	7
477.4347	8
478.5746	3
479.4379	7
480.3945	8
481.4208	20
482.4535	22
483.4024	18
487.2827	38
488.4372	114
489.4279	14
490.4314	53
491.0034	3
491.4412	5
491.7399	3
492.5096	3
493.3426	6
493.9243	1
494.4775	4
495.4291	9
496.452	8
497.4844	14
498.4457	35
499.4435	4
500.4191	8
501.4486	21
502.4434	272
503.4446	7
503.9887	2
504.4854	1
505.2747	2
506.6226	3
507.4183	8
508.4515	34
509.4404	12
510.4468	13
511.3709	7
512.8221	4
513.5929	4
514.4428	3
515.0214	3
515.4606	3
516.0989	1
516.5193	1
517.2272	2
518.2243	1
518.5798	1
519.0444	2
519.381	2
519.6577	1
520.0938	1
521.4531	6
522.5042	5
523.4669	23
524.4612	34
525.4318	23
526.4579	9
526.8073	2
527.4224	6
528.4327	18
528.8755	1
529.1949	1
529.7595	1
530.1943	1
531.4373	2
532.1617	1
532.5128	1
533.2988	2
534.6813	2
535.7917	2
536.4039	2
537.5034	7
538.4622	28
539.4747	63
540.4589	9
541.4114	8
542.2866	3
543.3246	4
544.2236	5
546.5486	5
549.3013	35
550.3715	3
551.4449	10
552.455	9
553.4699	9
554.5482	9
555.3812	5
564.5073	251
565.5888	47
567.5168	675
568.6144	25
582.447	999
587.295	44
588.3797	16
590.1546	8

NAME: Diatoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 566.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)=C(C)C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
INCHIKEY: InChIKey=HNYJHQMUSVNWPV-DRCJTWAYSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000052; CAS 31063-73-7; LIPIDBANK VCA0052; NIKKAJI J17.464E;
Comment: PrecursorMz=566.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 597
1.4004	1
3.4776	1
14.0087	1
15.0187	5
21.4553	1
22.9795	1
24.9946	1
26.0064	8
27.0186	68
28.0194	6
29.0242	72
30.022	3
30.4651	1
31.0109	12
35.9835	1
36.355	1
36.9962	11
38.003	25
39.0186	189
40.0213	21
41.0336	341
42.0329	10
43.0292	218
44.0254	12
45.018	10
46.069	1
49.0085	6
50.0058	68
51.0157	149
52.0191	42
53.0315	186
54.0348	10
55.0456	366
56.0502	15
57.0599	193
57.4608	1
58.0676	5
59.0453	39
60.0298	8
61.0174	15
62.0178	53
63.0281	155
64.0261	34
65.0365	184
66.0354	29
67.0489	219
68.0555	14
69.0562	250
70.046	10
71.0454	73
72.0506	4
73.0335	7
73.2828	1
74.0148	51
75.0262	67
76.0248	39
77.0351	495
78.0398	106
79.0475	353
80.047	41
80.3629	1
81.0593	303
82.0543	18
82.5516	1
83.0659	134
84.0436	7
85.0618	216
86.0268	31
86.6448	1
87.0247	49
87.6137	1
88.0327	22
89.0496	88
90.0587	31
91.0637	863
92.0697	96
93.0793	416
93.6856	1
94.0714	31
94.5428	3
95.0884	260
96.0855	15
97.0847	31
98.0417	23
99.0409	20
100.0395	8
100.2983	1
101.0702	29
102.0596	77
103.0718	192
104.0649	79
105.0822	931
106.0935	100
107.0973	383
108.0795	38
109.0965	164
110.0421	16
110.5946	2
111.0717	37
111.637	1
112.0404	7
113.0426	25
114.0437	29
115.0543	623
116.0598	214
117.0642	426
118.0633	90
119.0773	822
120.0793	90
121.0854	278
122.0591	26
123.0693	75
124.0483	7
125.0774	16
126.0319	57
127.05	241
128.0477	679
129.0521	683
130.0564	255
131.0632	514
132.0672	88
132.5244	4
133.0723	384
134.0649	49
135.0656	151
136.0486	14
137.0672	45
137.6072	1
138.0538	13
139.0429	137
140.0537	53
141.0503	571
142.0564	481
143.0634	650
144.0687	210
145.0778	504
146.0712	70
146.4382	6
147.092	219
148.0803	31
149.1003	88
150.064	42
151.0677	118
152.0653	352
153.068	390
154.0828	184
155.0873	550
156.0954	325
157.1059	582
158.1116	149
159.1138	274
160.1282	58
161.1139	74
162.1003	20
163.0988	88
164.1008	72
165.0966	693
166.1073	243
167.1117	442
168.1134	180
169.1259	446
170.132	174
171.1319	310
172.1367	71
172.5388	4
173.1464	179
174.1073	35
175.144	95
176.0962	100
177.093	91
178.092	401
179.093	541
180.1103	240
181.1055	424
182.1114	165
183.1135	357
184.1149	96
185.1269	157
186.118	31
187.1127	84
188.1136	37
189.0808	266
190.0828	117
191.0941	327
192.0902	262
193.0997	440
194.1026	227
195.1104	403
196.1173	122
197.1205	248
198.1126	50
199.1269	88
200.0769	51
201.1239	83
202.085	280
203.0869	299
204.0966	126
205.0995	271
206.1073	205
207.1127	351
208.1127	143
209.1408	264
210.1331	64
211.1447	111
212.1308	33
213.1245	86
214.1259	39
215.1075	277
216.1243	146
217.1314	277
218.1361	122
219.1383	268
220.154	133
221.1643	226
222.1605	90
223.1702	131
224.1774	49
225.185	64
226.1377	89
227.1578	105
228.1433	112
229.1535	228
230.1565	115
231.157	226
232.1666	116
233.1736	218
234.1723	89
235.1802	147
236.1855	54
237.1809	93
238.1767	33
239.1509	147
240.1445	58
241.1501	120
242.1633	87
243.1682	187
243.6481	6
244.1748	93
245.1701	185
246.1892	82
247.1925	166
248.1931	58
249.2044	102
250.172	40
251.1986	62
252.1595	78
253.1721	107
254.1804	63
255.1856	133
256.1985	77
257.1911	151
258.1899	81
259.1905	127
260.1958	55
261.2014	103
262.2323	37
263.1958	79
264.189	25
265.2031	67
266.1836	56
267.2057	109
268.2059	54
269.2226	114
270.2175	57
271.2259	107
272.2471	46
273.2337	93
274.2175	38
275.2503	56
276.2199	41
277.2104	57
278.2071	35
279.204	77
280.2115	40
281.2384	94
282.2376	53
283.2473	118
284.2322	41
285.2468	76
286.244	26
287.2473	60
288.2356	21
289.2039	50
290.2491	21
291.2296	42
292.2428	23
293.2207	63
294.2359	35
295.2321	67
296.2343	35
297.2339	63
298.2041	22
299.2381	51
300.2117	22
301.2432	43
302.1994	22
303.184	32
304.2383	19
305.2218	40
306.2115	18
307.2294	53
308.2283	28
309.2289	36
310.2416	26
311.2307	39
312.2498	17
313.1977	30
314.1845	15
315.2085	33
316.2328	19
317.2275	26
318.2462	24
319.2443	37
320.25	17
321.2425	37
322.2501	18
323.2355	29
324.2226	13
325.2501	24
325.6204	3
326.2435	12
327.2445	28
328.216	12
329.2516	28
329.7382	2
330.2933	11
331.2531	31
332.2811	16
333.284	56
334.2812	30
335.2786	35
336.2612	18
337.2574	23
337.7422	3
338.2939	11
339.2964	20
340.2321	9
341.2929	13
342.2809	8
343.2796	19
344.2665	11
345.2699	35
346.2869	20
347.2847	48
348.2692	16
349.2702	25
350.2849	14
351.2594	9
352.2997	6
353.2894	9
354.254	7
355.2679	16
356.3221	8
357.3035	21
358.2684	12
358.5413	3
359.3001	30
360.2977	28
361.3073	26
362.2812	15
363.2583	14
364.2967	4
364.5996	2
365.2845	7
366.2933	6
366.6381	2
367.2784	8
368.2696	8
369.2728	10
369.7625	1
370.3553	7
371.2932	18
372.3145	11
373.3347	24
373.7435	2
374.3372	10
375.2861	13
376.3456	10
377.3992	8
378.2007	5
378.7037	1
379.3158	10
380.2369	4
380.8117	1
381.312	6
381.6405	2
382.3662	7
383.3385	14
384.3183	7
385.3207	10
385.7465	1
386.3157	5
387.3004	12
388.3226	11
388.7096	3
389.3344	8
389.8172	1
390.2596	5
390.5959	1
391.315	10
391.7187	1
392.3122	2
393.3111	7
393.7612	1
394.5568	3
395.3419	7
395.7638	1
396.3516	5
397.3464	14
398.4056	7
399.3423	17
400.3494	10
401.3476	12
402.4103	9
403.3444	8
403.6812	2
404.3344	3
404.5585	1
404.781	1
405.3322	6
405.6339	1
406.3643	4
407.3175	3
407.4967	1
407.7597	1
408.3633	8
409.3794	6
410.3627	8
411.4178	10
412.3999	12
413.3626	30
414.3627	10
415.3331	9
415.8759	2
416.4261	5
417.3623	4
417.8499	1
418.3643	5
418.8355	1
419.4428	7
420.0845	3
420.5019	3
420.8396	2
421.3402	9
422.2279	5
423.3742	5
424.2949	6
424.7613	1
425.3906	9
425.718	1
426.4027	12
427.3641	16
428.3599	7
428.6934	3
429.4306	5
430.3459	5
431.2328	3
432.2245	4
433.318	6
434.1678	3
434.4401	2
435.3064	5
436.3568	6
437.2786	5
438.9893	9
440.293	4
441.567	5
442.2377	5
443.5238	11
444.268	14
445.213	11
446.3092	4
447.3741	5
447.8729	2
448.3463	3
448.5739	1
448.8571	1
449.3544	8
450.4646	7
451.3321	9
451.795	2
452.2775	4
452.5982	2
453.4389	5
453.9634	5
454.4984	6
455.5037	9
456.3523	7
457.3866	6
459.1005	11
460.4763	9
461.4121	11
462.4094	4
463.3513	4
464.3501	3
465.3536	8
466.4215	18
467.47	5
468.5816	3
469.5689	4
470.4438	4
471.3234	4
472.3738	5
473.4123	7
474.4749	105
475.3622	6
475.8583	2
476.3845	4
476.8297	4
477.4713	5
478.4217	3
479.4861	8
480.4772	7
481.4039	7
482.458	4
483.1995	2
483.5274	1
483.8658	1
484.348	3
484.7073	1
485.4216	6
485.9442	1
486.4669	7
487.4688	8
488.4978	3
489.1868	2
489.5523	3
490.0451	1
490.6024	2
491.4248	7
492.4166	4
493.4234	7
494.4034	5
495.5872	5
496.1146	4
497.363	3
497.8051	2
498.1049	1
498.4945	4
499.0102	4
499.241	3
499.7146	1
500.7189	2
501.0532	1
501.3695	1
501.8912	1
502.4609	3
503.4489	3
504.0516	2
505.2331	5
506.3907	6
507.4779	10
508.5127	9
509.4396	5
510.4987	6
511.6806	2
512.1728	1
512.5453	1
512.9269	1
513.3024	2
513.6885	2
514.3588	3
514.6341	2
515.4018	3
515.8358	1
516.1201	1
517.467	6
517.8576	1
518.4787	4
519.691	2
520.4515	7
521.4334	10
522.4993	11
523.3317	7
524.6072	6
525.6074	5
527.2606	7
528.0797	7
529.2103	7
530.5582	12
533.2198	50
534.4138	5
535.4354	17
536.5067	19
537.491	8
538.3675	3
540.4069	9
548.5485	237
550.5215	104
551.5455	999
552.5332	23
566.4199	999
568.9278	121
569.9166	43
571.0014	20
572.3185	9
573.5338	4

NAME: Dinochrome A; FAB-EBEB; MS2; m/z
PRECURSORMZ: 642.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(O)(C1=C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(O3)C=C(C(C)32)C(CC(O)C2)(C)C)C)C)CC(OC(C)=O)CC1(C)C
INCHI: InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,36+,41+,42+/m0/s1
INCHIKEY: InChIKey=KXMXJSVCINTGDB-USNMBHGSSA-N
COLLISIONENERGY: 3
FORMULA: C42H58O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000053; CAS 74709-52-7; NIKKAJI J1.730.407K;
Comment: PrecursorMz=642.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 584
14.002	1
15.0155	4
26.0023	3
27.0066	23
28.0083	3
29.0154	21
30.9961	3
36.9842	2
37.9921	6
39.0002	59
40.0001	7
41.0166	105
41.9984	4
42.996	638
44.0061	4
45.0036	6
48.9658	1
49.984	17
50.9964	42
52.0076	15
53.011	64
54.0039	4
55.0238	137
56.0303	4
57.0447	95
58.022	2
59.0274	23
60.993	5
61.9905	11
63.0035	35
64.0058	9
65.0178	58
66.0168	14
67.0253	88
68.0219	5
69.0264	107
70.0173	2
71.0159	25
71.9911	1
73.0011	1
73.9969	10
75.0278	16
76.0071	11
77.009	184
78.0127	39
79.0225	155
80.0103	25
81.0334	137
82.0146	7
83.024	79
84.0208	3
85.0262	91
85.9959	6
87.0053	31
88.0017	4
89.0093	24
89.3132	3
90.0296	9
91.0237	390
92.0347	40
93.0453	245
94.0454	18
95.0448	226
96.0379	17
97.0457	31
98.0235	5
99.0312	6
99.9927	2
101.0282	11
102.0262	25
103.0366	79
104.0372	34
105.0457	477
106.0487	50
107.0582	223
108.0442	25
109.0545	142
110.0523	10
111.0417	27
112.0314	2
113.0378	12
114.0505	11
115.0287	247
116.0357	81
117.0323	212
118.035	40
119.0424	447
120.0361	49
121.0452	237
122.0252	42
123.0358	140
124.0233	15
125.02	219
126.0073	20
127.0145	102
128.0139	283
129.0147	309
130.0245	121
131.0249	287
132.0282	62
133.0343	253
134.0278	33
135.0225	180
136.0216	79
137.0188	83
138.0094	7
138.9997	57
140.0243	15
141.0066	244
142.0166	231
143.0231	381
144.0276	118
145.0348	374
146.0336	57
147.0336	199
148.0204	29
149.0335	189
150.0287	28
151.0123	246
152.0159	146
153.0158	163
154.0356	78
155.0406	275
156.0482	193
157.0552	419
158.0584	91
159.0577	254
160.0579	36
161.0623	112
162.0707	44
163.0721	119
164.0823	30
165.0502	409
166.0573	88
167.0606	215
168.0662	84
169.0792	279
170.0833	120
171.098	246
172.1053	70
173.099	160
174.0919	31
175.0953	128
176.0753	33
177.0916	58
178.0683	151
179.0715	234
180.0819	220
181.0833	401
182.0855	101
183.0884	261
184.0888	74
185.0914	175
186.09	47
187.0859	84
188.0678	25
189.0716	140
190.0826	63
191.0665	129
192.0624	89
193.0721	283
194.0774	101
195.0786	237
196.0754	77
197.0876	214
198.0889	54
199.0892	120
200.0835	46
201.085	61
202.0559	82
203.0733	139
204.0798	40
205.0688	104
206.0748	85
207.083	217
208.0951	106
209.0896	187
210.0995	50
211.0917	128
212.0928	37
213.091	81
214.0898	19
215.0841	124
216.0806	47
217.0809	100
218.0768	46
219.088	126
220.1031	66
221.1219	326
222.1214	54
223.123	126
224.1134	34
225.1342	72
226.0858	30
227.1258	58
228.0998	33
229.1158	88
230.1289	38
231.1259	90
232.1383	52
233.1411	123
234.161	73
235.1497	106
236.1555	31
237.1734	110
238.1638	23
239.1482	62
240.1429	17
241.1464	50
242.1252	25
243.1262	56
244.1459	30
245.1392	77
246.1413	40
247.1622	114
248.1517	36
249.1634	72
250.162	21
251.1627	55
252.1503	34
253.1551	58
254.1468	14
255.1439	43
256.143	20
257.1441	66
258.1473	23
259.1492	72
260.1598	24
261.164	69
262.1585	23
263.1718	55
264.1804	25
265.1706	46
266.1587	15
267.1522	37
268.1577	11
269.1552	40
270.158	16
271.1679	68
272.1562	30
273.1735	55
274.1776	51
275.1652	44
276.1783	16
277.1783	38
278.1532	10
279.1638	31
280.1731	10
281.1726	27
282.1656	13
283.1571	38
284.194	17
285.1643	49
286.1654	33
287.1836	75
288.197	12
289.1972	27
290.1723	9
291.1764	27
291.6853	16
292.1773	9
293.1888	23
294.197	8
295.165	24
296.1653	10
297.1896	37
298.1736	20
299.1916	94
300.2065	18
301.1942	25
302.1967	11
303.1977	46
304.1752	10
305.1717	16
306.1616	4
307.1551	15
308.1759	6
309.1869	19
310.1845	7
311.1722	33
312.1753	29
313.1855	75
314.2146	7
315.193	20
316.1393	7
317.1793	25
318.2229	13
319.1971	31
320.1833	6
321.1528	14
322.1412	5
323.1553	16
324.1646	8
325.1859	64
326.2245	7
327.1782	14
328.1849	4
329.1747	15
330.158	6
331.1857	16
332.1761	3
333.1702	14
334.2139	6
335.1657	12
336.215	9
337.2047	30
338.2202	7
339.2103	12
340.1733	3
341.2303	12
342.2535	4
343.2153	9
344.22	5
345.242	10
345.6949	2
346.2317	5
347.2188	14
348.1682	5
349.2185	13
350.2416	11
351.2308	32
352.2355	545
353.2284	21
354.2352	5
355.2267	9
356.2595	4
357.2737	8
358.3239	2
359.2563	8
360.2469	4
361.2378	8
362.2784	13
363.2388	14
364.2747	12
365.2662	78
366.2784	7
367.2788	12
368.1937	4
369.2561	9
370.2586	3
371.3059	7
372.29	4
373.2502	4
374.2225	4
375.2768	6
376.3206	10
377.296	15
378.2768	13
379.2988	9
380.2558	2
381.2678	5
382.2594	4
383.2751	37
384.3373	2
385.2591	5
386.2855	3
387.2864	11
388.284	3
389.2766	7
390.2417	3
391.2714	12
392.3475	3
393.2592	4
394.1796	1
395.3212	4
396.2642	1
397.2346	3
398.1247	1
399.2309	3
400.2567	2
401.2688	8
402.3189	8
403.2696	8
404.2684	3
405.2468	2
406.3935	2
406.7455	1
407.3017	3
408.2822	3
409.2576	2
410.2228	1
411.2226	2
411.4974	1
412.2894	2
413.2825	2
413.6278	1
414.3101	2
415.2931	4
416.3639	5
417.2784	11
418.3013	10
419.3088	24
420.3079	2
421.2744	5
422.2651	1
423.2852	2
424.1156	1
425.2876	2
426.2534	1
426.5886	1
427.2727	4
428.2886	1
429.3012	5
430.338	3
430.7043	1
431.2683	2
432.2692	2
433.3218	6
434.3057	14
435.2863	3
435.6768	1
436.1964	1
437.1944	2
437.9395	1
438.4059	2
439.2939	3
440.3594	1
441.3165	3
442.3016	2
443.3315	5
443.7252	1
444.3184	6
445.3295	5
446.3356	3
447.3452	6
448.219	2
449.2924	3
450.3471	1
451.2538	2
451.5464	1
452.3999	1
452.8301	1
453.324	3
454.3464	1
455.3051	3
456.3001	3
457.2935	11
458.3955	1
459.3632	4
460.3155	33
461.2869	10
462.3427	77
463.4211	3
463.9706	1
464.4065	1
465.3765	3
466.3707	1
466.6688	1
467.3443	4
467.6993	1
468.5076	2
469.3194	4
470.3243	2
470.8484	1
471.3259	1
471.893	1
472.4482	1
473.1913	1
473.8138	1
474.4345	2
475.3623	4
476.435	2
476.8765	1
477.3474	1
477.7354	1
478.3166	1
479.3662	3
480.3592	2
481.3333	6
481.8134	1
482.409	4
483.3609	8
483.8497	1
484.4178	3
485.2975	2
486.2066	1
487.4481	2
488.1231	1
489.3923	4
490.3378	39
491.3747	2
491.95	1
492.5461	2
493.3368	1
493.7675	1
494.4239	1
495.3715	3
496.3416	53
497.4221	5
498.3734	5
499.404	15
500.4417	4
501.4552	2
502.3655	2
503.3499	5
504.5292	2
505.35	25
506.257	2
506.5674	1
507.3745	4
508.3062	2
509.3585	4
510.2782	2
511.7527	2
514.4333	4
516.4424	3
517.2885	3
518.2449	3
519.4066	3
520.2563	2
521.4371	3
522.349	9
523.3627	7
524.3678	4
528.1062	17
532.7098	16
534.3918	7
535.3681	14
536.2224	4
538.4584	4
539.5334	6
541.408	19
543.3878	60
545.3318	52
547.1846	49
549.3738	96
550.3823	34
551.3875	12
552.6064	6
554.0583	2
555.374	3
556.4191	6
556.9261	2
557.4677	1
558.0869	2
562.3752	547
563.3586	13
564.4042	10
565.3878	20
566.3196	3
567.3964	11
568.3973	4
569.4967	2
571.3729	3
571.8303	2
572.8228	2
573.6635	2
574.5646	2
575.2725	1
576.2169	2
576.8817	1
577.9401	2
578.6912	1
579.5115	2
581.4494	15
582.4708	25
583.4904	257
584.4409	15
585.5403	3
586.3351	3
587.3515	3
587.722	1
588.6121	1
589.9214	1
591.4853	2
592.4794	2
592.7271	1
594.248	1
595.6407	3
596.0807	2
598.6188	27
599.5995	133
600.6114	19
601.3287	5
603.2366	3
606.4184	6
609.4182	36
610.5479	3
611.5354	5
612.6155	4
624.5381	999
625.5417	311
627.4786	483
642.3273	999

NAME: alpha-Echinenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C2(C)C)C(C)=CCC2)C)C)1)(C)C
INCHI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1
INCHIKEY: InChIKey=ZRXISZZQHKYPQA-GMKWGACXSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000054; CAS 432-68-8;
Comment: PrecursorMz=550.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1760
0.0477	1
0.3266	2
0.498	1
1.172	1
1.709	2
2.7032	1
4.2121	1
8.8166	3
8.8883	1
10.1751	3
10.2175	1
10.2786	1
12.1976	1
12.4099	1
12.878	2
13.9583	1
14.9642	10
15.2275	2
16.1798	1
17.2685	1
21.1916	1
22.5192	2
22.9138	1
24.9286	3
25.9373	20
26.6796	1
26.9375	97
27.9453	22
28.9518	78
30.9228	2
33.6806	1
35.1143	2
35.932	1
36.1879	1
36.914	9
37.5682	1
37.9199	33
38.7505	1
38.9183	197
39.0905	1
39.769	2
39.9279	24
40.6798	2
40.9363	402
41.1994	2
41.6875	2
41.9228	19
42.2035	1
42.7708	1
42.9295	206
43.0837	3
43.158	2
43.9446	2
44.9278	11
45.8677	1
46.9354	2
47.924	1
48.663	2
48.7781	1
48.9116	5
49.0145	1
49.9052	60
50.3151	2
50.9115	139
51.92	54
52.0811	2
52.921	247
53.6666	1
53.9324	14
54.9282	513
55.3663	1
55.9496	46
56.7393	1
56.9353	44
57.5873	1
57.9003	1
58.9243	4
59.9311	2
60.5868	2
60.8941	9
61.9023	40
62.0447	1
62.3502	1
62.5578	1
62.9021	111
63.6145	2
63.9018	30
64.6809	1
64.9145	185
65.9072	39
66.4717	1
66.5844	2
66.9213	241
67.1644	2
67.5764	1
67.9177	10
68.9302	485
69.4234	3
69.9371	17
70.4092	2
70.9387	15
71.9515	1
72.5649	2
72.7152	1
72.8864	6
73.4863	1
73.8847	31
74.8867	48
75.3068	2
75.6332	3
75.893	35
76.0581	1
76.1856	1
76.286	2
76.4752	3
76.8895	475
77.1753	5
77.3321	4
77.4351	2
77.6244	3
77.9069	121
78.0602	5
78.1829	6
78.3776	1
78.9037	463
79.1341	1
79.3434	1
79.6339	2
79.9158	76
80.098	1
80.1794	1
80.3971	1
80.5009	1
80.5925	2
80.9127	563
81.1298	2
81.1984	1
81.4398	3
81.8977	20
82.0792	2
82.4279	2
82.913	67
83.9157	7
84.2048	1
84.9284	11
85.6356	1
85.8736	15
86.0347	1
86.8918	24
87.6459	2
87.8684	7
87.9737	3
88.1351	2
88.229	1
88.3264	1
88.4381	5
88.6232	7
88.8973	61
89.0521	6
89.1738	7
89.2943	5
89.5458	3
89.9107	23
90.1373	8
90.2259	4
90.5107	7
90.9006	952
91.1721	2
91.262	3
91.3843	1
91.4749	3
91.9135	143
92.2272	2
92.5642	2
92.9171	599
93.5719	2
93.9236	37
94.1352	2
94.3203	2
94.416	1
94.5913	1
94.9327	315
95.3593	1
95.6716	1
95.9248	9
96.1955	1
96.9147	56
97.1061	3
97.4195	2
97.9026	11
98.6939	2
98.873	8
98.9907	6
99.8923	8
100.5574	1
100.6919	5
100.8864	26
101.2304	3
101.4216	2
101.4963	1
101.9025	61
102.1864	2
102.2477	1
102.4368	4
102.9086	191
103.2586	2
103.369	3
103.6365	6
103.9201	98
104.2589	5
104.9139	999
105.3356	2
105.6319	1
105.9316	115
106.2133	3
106.4808	3
106.6063	4
106.9262	461
107.2083	1
107.3518	2
107.9337	32
108.3761	2
108.9317	145
109.2896	4
109.4134	2
109.5401	1
109.8854	13
110.6318	2
110.9067	42
111.5046	2
111.8001	2
111.9524	5
112.2201	1
112.3898	5
112.9011	30
113.338	6
113.6014	5
113.8602	23
114.2395	4
114.88	505
115.1957	2
115.3176	3
115.4971	8
115.884	206
116.3793	7
116.5086	8
116.8888	509
117.1398	6
117.327	1
117.4433	4
117.8891	121
118.191	4
118.4298	6
118.892	888
119.1811	5
119.3785	2
119.4558	2
119.599	2
119.8999	94
120.1217	3
120.245	3
120.9001	363
121.1943	6
121.3044	4
121.4685	1
121.5673	2
121.6684	5
121.912	54
122.1514	3
122.3132	3
122.5097	1
122.9137	474
123.174	3
123.2845	2
123.5754	2
123.8803	13
124.873	21
125.1492	4
125.4444	2
125.5071	1
125.8792	34
126.1557	4
126.2721	3
126.4306	3
126.8604	194
127.1336	10
127.3612	12
127.8581	546
128.1335	11
128.8588	681
129.2159	5
129.466	3
129.8748	260
130.1086	6
130.2507	2
130.4178	3
130.8699	582
131.2616	5
131.3848	3
131.8736	171
132.3479	3
132.4676	1
132.8711	615
133.1155	7
133.4142	4
133.5463	1
133.8653	44
134.1529	1
134.3642	3
134.5725	2
134.8825	122
135.1007	3
135.2179	2
135.3073	1
135.4442	1
135.8792	21
136.0983	4
136.2471	3
136.4594	2
136.8875	167
137.1939	5
137.3231	3
137.5438	2
137.6878	7
137.8801	28
138.1442	3
138.4802	4
138.8664	114
139.2807	4
139.4058	2
139.8717	31
140.8637	491
141.1336	5
141.2093	3
141.3968	4
141.4799	2
141.8636	409
142.1934	5
142.8782	759
143.2077	6
143.452	5
143.8844	268
144.3057	4
144.4626	6
144.8897	788
145.3065	4
145.5632	5
145.9017	81
146.2832	6
146.4685	2
146.9002	338
147.1579	4
147.2484	4
147.4064	7
147.5762	2
147.8928	35
148.0102	14
148.1377	4
148.4494	4
148.8945	63
149.2189	2
149.3077	2
149.4047	2
149.5604	2
149.8839	20
150.2043	7
150.3395	5
150.8848	67
151.2431	12
151.3458	6
151.8747	212
152.8799	256
153.2577	7
153.8948	138
154.2936	8
154.4657	8
154.9074	520
155.3524	4
155.914	303
156.3449	4
156.9214	669
157.3313	8
157.4541	3
157.9221	125
158.1798	6
158.2907	3
158.4577	7
158.9317	334
159.2584	4
159.9385	58
160.1669	5
160.3455	6
160.939	133
161.2555	3
161.39	2
161.5663	3
161.9353	24
162.1837	1
162.3177	2
162.4518	4
162.5586	5
162.9375	95
163.2082	5
163.2879	3
163.4195	4
163.5252	1
163.8853	30
164.0201	15
164.3436	6
164.925	410
165.2202	8
165.3558	7
165.9218	168
166.2698	7
166.4771	7
166.9359	350
167.2709	4
167.9399	130
168.2702	6
168.4682	6
168.9397	464
169.417	5
169.9465	166
170.229	6
170.5218	7
170.9438	315
171.3508	6
171.947	73
172.2807	3
172.3847	4
172.4748	1
172.947	142
173.2485	5
173.4606	3
173.9464	38
174.2659	4
174.4718	3
174.9516	121
175.3298	4
175.5956	7
175.9339	38
176.1921	2
176.3085	6
176.3918	3
176.9531	64
177.3248	7
177.9074	209
178.229	6
178.3385	5
178.4628	4
178.9081	325
179.2114	7
179.3134	5
179.4556	5
179.9133	154
180.1939	5
180.2857	5
180.9172	402
181.205	5
181.2931	2
181.5337	6
181.9275	176
182.1816	4
182.4754	5
182.9327	373
183.3384	3
183.5288	5
183.9397	97
184.2287	6
184.934	185
185.2826	4
185.4316	7
185.9384	55
186.2821	5
186.9389	124
187.4096	2
187.5403	9
187.9233	32
188.2834	7
188.3873	3
188.9154	136
189.2109	5
189.4905	5
189.9048	51
190.8947	170
191.5295	11
191.8929	124
192.2936	6
192.4754	3
192.9083	311
193.2097	3
193.9083	167
194.3422	4
194.9235	372
195.3313	8
195.9361	112
196.3383	8
196.9312	339
197.3768	6
197.5732	7
197.939	68
198.2379	4
198.3462	2
198.4725	5
198.582	3
198.9422	120
199.4398	4
199.9344	65
200.0833	16
200.2935	4
200.4574	5
200.9405	94
201.2631	7
201.9014	119
202.1447	6
202.3293	4
202.9188	175
203.4038	6
203.9226	71
204.2896	4
204.5513	7
204.9197	159
205.2921	3
205.9212	98
206.2853	7
206.9225	233
207.9372	80
208.3826	6
208.5529	7
208.9479	261
209.3294	7
209.4868	5
209.9526	67
210.1962	4
210.4263	3
210.9655	153
211.2864	10
211.9146	51
212.3213	5
212.4925	7
212.9375	96
213.2918	2
213.5481	7
213.9589	34
214.1458	8
214.9249	176
215.3671	7
215.9244	63
216.3038	2
216.4721	3
216.5644	2
216.951	102
217.2877	3
217.9143	53
218.2804	6
218.374	4
218.5971	10
218.962	140
219.2462	5
219.3275	3
219.4219	4
219.5852	5
219.9756	79
220.3048	4
220.5105	3
220.972	182
221.3392	4
221.9617	52
222.497	9
222.9778	146
223.2808	2
223.4345	3
223.9624	34
224.4636	4
225.0028	75
225.2147	10
225.4077	2
225.6275	3
225.9778	45
226.2112	6
226.5059	6
226.9711	55
227.5146	7
227.9728	44
228.2456	4
228.3895	5
228.9495	84
229.3064	2
229.9643	48
230.1643	6
230.3005	3
230.958	94
231.334	5
231.454	3
231.6971	7
231.9722	41
232.3165	4
232.471	3
232.966	108
233.2882	5
233.3893	4
233.4819	2
233.6763	8
233.998	45
234.3073	5
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512.1053	2
512.5835	4
512.9266	1
513.3365	1
513.5419	3
513.7211	7
513.8322	3
513.9559	2
514.194	3
514.4635	3
514.5779	4
515.1437	1
515.3792	4
515.6427	2
515.9109	4
516.0922	6
516.3571	1
516.523	2
516.6929	2
516.9371	2
517.0588	4
517.317	6
517.4615	3
517.7244	3
517.8455	2
517.9673	1
518.1285	6
518.2877	2
518.4235	5
518.5232	4
518.6229	3
518.7493	1
519.0571	10
519.1761	6
519.3427	7
519.5849	4
520.0044	6
520.2045	12
520.3497	11
520.5102	7
521.2529	78
521.4703	30
521.8129	4
522.2252	12
522.5229	9
522.7163	3
522.8782	3
523.18	11
523.3252	4
523.5561	4
523.9128	4
524.0968	6
524.1603	3
524.2661	1
524.3939	2
524.5137	2
524.7546	5
524.8745	3
525.3429	5
525.7257	4
525.9646	8
526.2337	4
526.5516	5
526.7671	6
526.9645	5
527.1633	4
527.5248	6
527.7999	4
527.9792	2
528.3313	9
528.6539	7
529.0067	12
529.1586	8
529.4385	12
529.5851	6
529.7685	6
530.0182	12
530.2833	17
530.4017	7
530.5316	6
530.6882	14
530.9105	15
532.299	86
532.546	36
533.249	38
533.555	16
533.784	16
534.2205	41
534.5761	30
535.2919	251
535.7566	24
536.0746	18
536.2842	16
536.4851	11
536.757	8
536.913	8
537.1025	12
537.4146	22
537.7307	15
537.9517	13
538.3696	12
538.5162	11
538.8732	14
539.2878	12
540.3253	14
540.8323	13
541.0667	13
541.3179	14
541.9951	22
543.186	33
544.3034	42
550.2366	999
551.1733	871
552.0253	446
552.7576	244
553.4205	138
554.3153	65
555.2515	33
555.6265	30

NAME: Eschscholtzxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 566.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: OC(C=1)CC(C)(C)C(=CC=C(C=CC=C(C)C=CC=CC(=CC=CC(=CC=C(C(C)(C)2)C(=CC(O)C2)C)C)C)C)C1C
INCHI: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1
INCHIKEY: InChIKey=DHHWDJUUTBWANN-WUEUEEBUSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000055; CAS 472-75-3; LIPIDBANK VCA0021; NIKKAJI J277.884J;
Comment: PrecursorMz=566.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 701
15.0266	5
22.9853	8
26.015	5
27.0256	47
28.0355	6
29.034	41
31.0218	7
37.0094	4
38.0173	15
39.0258	100
39.5781	1
40.0316	9
41.0399	225
42.0153	4
43.0317	237
44.0375	3
45.0367	7
49.0194	2
50.0146	26
51.028	61
52.0372	19
53.0385	129
54.0521	6
55.0495	293
56.0611	7
57.0572	53
58.0742	3
59.0532	78
60.0239	3
60.4933	1
60.9824	2
62.0306	15
63.0456	53
63.5205	1
64.0377	11
64.4411	1
65.0409	105
66.0517	21
67.0532	166
68.0442	8
69.052	272
69.573	2
70.0478	3
71.047	41
71.6106	1
73.0363	3
74.015	12
75.0423	27
75.3855	2
75.6736	2
76.0791	11
77.0425	357
78.0472	61
79.0536	313
80.0605	43
81.064	306
82.0338	17
83.0629	106
83.4519	1
84.0683	2
85.0726	36
86.0426	12
87.0341	11
88.0497	6
88.4781	2
89.0512	50
89.4768	5
90.0551	15
91.0651	759
91.6687	1
92.0737	62
93.0794	488
94.0779	35
95.0795	299
95.5493	1
96.0728	16
97.0902	55
98.046	13
99.1054	8
100.0127	1
101.0448	13
101.4547	5
102.0854	37
103.0728	136
103.6488	2
104.0647	58
105.0861	970
106.0961	63
107.1014	486
108.1038	49
109.0998	287
109.6662	2
110.0816	22
111.089	180
112.0753	4
113.0538	11
113.4528	6
114.0432	12
115.0715	425
115.4892	7
116.0773	166
117.0712	398
118.076	72
119.0876	999
120.0805	95
121.0869	587
121.5284	6
122.0757	104
123.0808	213
124.0805	19
125.0855	53
126.0484	23
126.4589	3
127.0723	163
128.0662	506
129.0709	547
130.0809	249
130.5454	4
131.0785	563
132.0773	117
133.0896	579
134.0784	65
135.0793	421
136.0884	28
137.0821	409
138.0382	17
138.6008	7
139.0492	61
139.5282	2
140.0516	33
141.0675	444
142.0706	412
143.0817	726
144.0855	268
145.0917	812
146.0906	118
147.0946	380
147.5329	7
148.0995	33
149.104	150
149.6046	3
150.1318	23
150.5184	5
151.0991	92
152.084	167
153.0852	230
154.0999	117
155.1043	435
156.1095	316
157.117	767
158.1324	160
159.1332	522
160.1123	62
160.6246	5
161.1259	191
162.1306	27
163.1332	55
164.09	27
165.1096	306
165.583	6
166.116	129
167.1245	289
168.143	123
169.1287	452
170.1519	191
171.1447	423
172.1354	100
173.1409	386
174.14	42
175.1526	173
176.0907	44
177.1458	66
178.1121	175
179.1132	306
180.1092	143
181.1215	386
182.1146	162
182.5664	8
183.1253	335
183.5689	10
184.1367	82
185.1344	232
186.1356	53
187.1274	108
188.1613	22
189.107	149
190.1034	42
191.1047	161
192.118	151
193.1089	315
194.1205	186
195.1154	389
196.1237	104
197.137	344
198.1205	54
198.6945	4
199.1464	144
200.1396	35
200.537	4
201.1362	88
202.1132	111
203.1065	143
204.1263	51
205.1206	161
206.1111	117
207.1208	260
208.1282	112
209.1432	359
210.1399	79
211.1429	166
211.5656	10
212.1463	33
213.1386	83
214.1604	24
215.1376	114
216.1269	50
217.153	118
217.5841	9
218.1504	55
218.5759	6
219.1642	138
220.1756	93
220.5622	6
221.1728	180
222.172	70
223.1773	155
223.7348	4
224.221	31
225.1908	117
226.1959	48
227.2015	57
228.1228	33
229.1694	83
230.1766	54
231.1579	110
232.1776	43
233.1714	136
233.5736	6
234.1772	62
234.5242	6
235.1805	116
236.2089	33
237.2042	91
238.175	21
239.1768	84
240.214	27
240.5764	7
241.1742	59
242.1493	32
243.1861	63
243.5884	5
244.1707	41
245.1877	79
246.189	44
247.2097	101
248.2014	33
249.195	78
250.1741	21
250.5803	5
251.2446	57
251.7183	6
252.1774	23
252.641	6
253.2177	69
254.2288	15
255.1915	41
256.2	21
256.7506	4
257.2205	47
258.1723	37
258.5705	6
259.1964	82
260.1605	31
261.1867	75
262.2278	19
263.2281	54
264.2155	18
264.5054	3
264.7365	3
265.234	42
266.2072	21
267.2012	44
267.6667	2
268.2589	18
269.2314	47
269.7782	8
270.2366	29
271.2333	58
272.256	18
273.2057	54
273.6122	4
274.1895	31
274.7434	9
275.2414	52
275.5774	7
276.2479	21
277.2237	38
278.2307	16
278.5226	6
279.2527	32
280.2203	18
281.2148	40
281.7992	4
282.2243	24
283.2296	44
283.7271	3
284.2425	33
285.204	36
286.2928	13
287.2473	35
288.2076	13
288.7021	2
289.2424	31
289.7089	2
290.2139	11
291.2875	29
292.2521	16
293.2538	27
294.1523	17
294.5543	2
295.2476	25
296.2441	17
296.6315	2
297.2334	22
297.7451	4
298.2392	13
299.2481	41
300.2218	15
301.2253	23
301.7642	1
302.2912	6
303.267	18
304.2667	9
304.6844	2
305.2399	28
306.2059	8
307.2062	16
308.2067	12
308.7285	2
309.2726	17
310.2513	14
311.2391	16
311.6974	1
312.3131	7
312.7864	1
313.2627	17
314.2273	5
315.2514	23
316.2787	15
316.693	4
317.3033	23
318.2657	9
318.7796	2
319.2891	15
319.7868	1
320.234	7
321.2801	25
322.2982	7
323.2778	15
324.2576	9
325.2405	21
325.6912	2
326.423	7
326.9064	3
327.2873	22
328.1904	10
328.7037	2
329.2574	17
330.2813	11
331.2694	21
332.2797	8
333.2798	22
334.3514	13
334.6963	4
335.2909	21
336.29	16
336.8922	3
337.2759	21
337.8976	4
338.3155	5
339.3151	8
340.2926	4
341.291	21
341.7211	4
342.4117	7
342.8388	2
343.2988	14
344.3856	8
345.3355	14
345.7837	3
346.2439	7
346.576	3
346.7517	1
347.2879	18
348.2845	53
349.3006	13
350.281	7
351.2244	6
352.0218	3
352.4258	5
353.2188	17
353.9777	4
354.3311	4
355.2153	12
356.2593	6
356.6978	3
357.3616	11
357.6943	4
358.2684	7
359.3492	11
360.2393	16
361.3084	24
362.3032	21
362.7387	2
363.298	8
364.4258	3
365.3613	8
366.2656	3
366.6655	2
367.2759	7
368.3521	7
368.7477	1
369.3761	13
370.2898	8
371.3813	7
371.8234	1
372.3339	11
373.3212	13
373.6717	4
374.346	15
374.792	2
375.2754	11
375.6439	3
376.3243	11
377.1719	8
378.1792	6
379.3808	5
380.2854	6
381.2797	11
381.5843	5
382.2846	5
382.6161	2
383.327	9
384.2873	3
384.8967	2
385.3598	12
385.6511	5
386.4369	6
387.3109	14
387.8369	2
388.4196	4
389.273	7
390.373	3
390.5822	1
391.3625	5
391.808	1
392.27	5
393.2253	5
393.475	5
394.3453	12
395.2276	8
395.5836	2
396.466	7
397.4158	14
398.3493	8
399.3861	6
399.6375	3
400.4276	12
401.3389	14
401.9211	5
402.4105	38
403.3205	7
404.3136	6
404.5645	2
405.2486	6
405.5862	2
406.2241	2
407.0727	2
407.4492	3
408.3682	36
408.8733	3
409.338	6
409.5039	3
409.8402	2
410.3603	11
410.6084	3
411.4275	12
412.3961	11
413.3589	66
414.3667	28
415.3177	16
416.3316	7
416.5768	7
417.3246	4
417.9468	2
418.3178	6
418.7187	2
419.4367	6
420.4989	6
421.3747	6
422.4433	6
423.3819	6
423.5897	3
423.8901	1
424.5135	6
425.4852	5
426.3569	18
427.3691	26
428.3979	19
429.3686	11
430.1777	2
430.604	1
431.3369	6
431.7258	1
431.9532	2
432.4334	10
433.4448	10
434.3934	9
435.0054	7
435.4752	6
435.7266	1
436.1801	3
436.7607	7
437.7111	9
438.4101	12
439.5238	11
440.1809	5
440.6405	8
441.3652	4
441.8443	4
442.3489	6
442.7846	1
443.436	6
443.8178	1
444.3599	5
444.9126	1
445.3394	3
445.7333	1
446.4343	5
446.7758	3
447.4229	5
448.3202	6
449.0843	3
449.5382	6
450.0551	6
450.5136	3
451.2898	7
451.5909	6
451.8127	3
452.4121	11
453.2589	10
454.2226	9
455.1354	10
455.7087	7
456.6635	13
457.5614	12
457.8862	5
458.3263	6
458.8262	2
459.3471	11
459.6854	5
460.3965	119
461.3156	5
461.8696	4
462.5119	3
463.3878	6
464.3222	5
465.4229	9
466.0024	2
466.296	2
466.6898	3
467.3414	6
468.2491	4
468.7194	5
469.0475	5
469.4879	2
469.825	3
470.3313	6
471.0879	5
471.5449	4
472.3914	31
473.1781	8
474.3904	194
475.399	11
475.8696	5
476.2802	3
476.6984	2
477.6307	8
478.647	3
479.3366	3
479.6304	2
480.0577	3
480.6783	4
481.0592	1
481.6379	3
481.8208	1
482.2002	4
482.578	7
483.445	4
484.5231	3
485.492	4
485.8589	4
486.416	19
487.4074	33
488.333	2
488.5817	1
489.3486	3
489.8624	2
490.135	1
490.5395	3
490.8031	1
491.4113	6
492.4226	22
493.2766	6
493.6871	3
494.5472	8
494.9788	4
495.6396	3
496.3994	3
496.6511	2
497.9745	2
498.5335	3
499.4313	2
499.9529	2
500.4401	3
500.8539	5
501.6424	4
501.9857	4
502.4174	2
502.8747	2
503.5238	5
504.1191	4
504.4114	3
504.6408	2
505.0082	2
505.8539	3
506.4057	5
507.2755	6
507.5559	6
508.4557	6
509.1434	3
509.483	7
510.4271	13
511.2216	1
511.6091	1
512.4232	2
512.908	1
514.1066	1
514.5511	1
514.9807	2
515.3009	6
515.6451	3
515.943	1
516.4878	1
516.847	2
517.3469	4
518.028	3
518.501	4
519.4531	7
519.9426	1
520.5623	5
521.4711	28
522.1418	11
522.6824	6
523.0013	6
523.4205	10
524.3444	10
526.068	9
526.5233	10
527.3679	11
528.4837	8
528.8417	6
529.1757	8
529.4258	6
530.371	10
530.8218	6
531.5499	12
533.4315	99
534.0487	9
534.4922	5
535.3777	11
535.9471	1
536.5749	19
537.3885	6
538.0524	3
538.6893	13
539.3427	17
540.8803	26
547.5435	114
548.554	965
549.5226	133
550.4223	44
551.5065	260
553.4073	17
554.0915	20
566.4211	999
568.4913	405
569.4095	207
570.4792	84
571.91	36
573.2479	15

NAME: Flavuxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 704.55
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC=C(C)CCC(CC=C(C)CO)C(C)=C)C)C)=CC=C(C)CCC(CC=C(C)CO)C(C)=C
INCHI: InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+
INCHIKEY: InChIKey=AYPYRCXQBMEHMB-YHYHROLUNA-N
COLLISIONENERGY: 3
FORMULA: C50H72O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000056; NIKKAJI J1.635.645J;
Comment: PrecursorMz=704.55, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 731
6.062	1
15.023	1
15.1763	1
23.0838	1
26.0285	2
27.0364	19
28.0527	3
29.0482	46
30.0406	1
31.0368	12
37.0176	1
38.0332	4
39.0455	60
40.0574	8
41.06	199
42.0549	3
43.043	519
44.0526	2
45.0462	8
47.6007	1
49.0408	1
50.0441	11
51.046	29
52.0608	11
53.0621	93
54.0601	4
55.0786	343
56.0908	4
57.0871	102
58.0588	2
59.0791	6
61.024	2
62.0471	7
63.0584	23
63.5238	1
64.0652	6
65.0734	69
66.0748	15
66.4938	1
67.0848	216
68.0935	20
69.0978	250
70.0847	3
71.0855	33
73.0365	1
74.0501	6
75.0791	9
76.0576	7
76.2775	2
77.0675	241
78.0706	41
79.0829	352
80.0883	46
81.0984	710
82.0893	8
83.0952	86
84.0802	5
85.1028	23
86.0604	2
87.0055	5
88.0641	2
89.0664	15
89.396	6
90.0928	11
91.0883	612
92.0956	68
93.1056	751
94.1166	36
95.1256	480
96.1308	3
97.1198	30
98.0565	1
99.0929	4
100.0988	1
101.0819	8
102.1333	22
103.1035	90
104.1184	46
105.118	999
106.123	88
107.1331	635
108.1374	27
109.1532	298
110.1503	4
111.1172	16
112.1175	2
113.1055	6
113.6371	4
114.1259	6
115.103	239
116.1093	97
117.1157	319
118.1158	68
119.1274	984
120.1374	97
121.1426	369
122.1022	7
123.1514	62
124.2089	2
125.1191	10
126.0962	8
127.106	87
128.0959	290
129.1071	415
130.1131	199
131.1207	583
132.1313	161
133.1367	616
134.1319	44
135.1467	107
136.0631	4
137.1506	16
138.1378	4
139.0929	25
140.1495	12
141.102	257
142.1109	280
143.1196	690
144.1245	225
145.1272	916
146.1312	62
147.1397	236
148.1223	11
149.1551	31
150.1485	5
151.1107	25
152.1029	90
153.1131	143
154.1176	80
155.1231	351
156.1297	292
157.1425	746
158.1632	118
159.1661	354
160.1923	24
161.1853	65
162.1638	5
163.193	29
164.1923	16
165.1323	209
166.1352	86
167.1562	229
168.154	103
169.1648	434
170.1713	154
171.1856	392
172.1818	54
173.1927	154
174.1906	13
175.2206	71
176.1577	13
177.2172	25
178.1521	108
179.1719	222
180.1752	113
181.1758	329
182.1806	155
183.1932	478
184.2031	91
185.2068	253
186.2183	43
187.2095	64
188.2085	7
189.161	48
190.1491	24
191.166	91
192.1555	87
193.1668	237
194.1788	134
195.1809	414
196.1855	104
197.189	412
198.1985	74
199.1998	118
200.2317	18
201.2009	27
202.1477	45
202.5781	5
203.1639	66
204.1526	31
205.1665	97
206.1652	98
207.1769	235
208.1856	92
209.1915	325
210.189	52
211.1978	159
212.2267	28
213.1994	45
214.1939	6
214.5386	3
215.1677	48
216.1455	34
216.5457	4
217.1577	79
218.1651	40
219.182	108
220.1781	68
221.1996	191
222.2128	56
223.2104	137
224.2032	21
225.243	57
226.1868	18
226.5337	4
227.19	20
228.167	19
229.2052	52
230.21	27
231.1973	83
232.2013	48
233.2129	132
234.2393	36
235.2376	115
236.2614	25
237.2606	69
238.2674	11
239.2333	29
240.1906	8
241.2563	25
242.2163	17
243.2488	50
244.2204	18
245.2326	78
246.2369	33
247.2524	108
248.2431	25
249.272	83
250.2671	14
251.2735	43
252.2677	16
253.2423	23
254.2535	11
255.1929	23
256.2265	15
256.5555	2
257.2443	43
258.2354	23
259.2612	77
260.2639	26
261.2634	83
262.2795	19
263.2761	58
264.2785	7
265.303	22
266.2263	8
267.2861	16
267.7453	1
268.3008	14
269.2488	20
270.2642	11
271.2728	31
272.2889	15
273.2799	49
274.2528	13
275.2988	48
276.2542	11
277.3154	27
278.2878	8
278.7413	2
279.3024	16
280.2499	4
281.2852	10
282.2753	9
282.6273	2
283.2784	19
284.2728	7
284.6834	2
285.2948	24
286.2825	11
287.3234	36
288.3427	11
289.3478	22
290.2818	7
291.3185	17
292.3044	5
293.3057	10
294.3121	4
295.3115	9
296.2546	6
297.324	16
298.3225	8
299.2993	14
300.3166	6
301.3159	26
302.3704	7
303.352	15
303.8392	2
304.3283	6
305.3561	4
306.2469	4
307.2991	6
308.2893	2
309.3128	5
309.7292	1
310.3769	5
311.3334	11
312.3635	4
312.578	2
313.3627	19
314.3988	4
315.3306	12
316.3819	5
317.3197	9
317.9291	2
318.4045	5
319.3502	9
320.4594	4
321.2953	4
321.7105	1
322.225	3
322.4915	1
323.2523	6
324.2505	2
325.3151	10
326.3303	2
326.6927	2
327.3145	13
328.3799	4
328.8602	2
329.3737	17
330.3144	4
331.3455	8
332.4229	4
333.32	7
334.4274	3
335.4318	4
336.5157	2
337.351	4
337.8618	1
338.3302	2
339.3613	9
340.304	3
340.7783	1
341.4112	10
342.3082	3
343.3697	7
344.3908	6
345.4177	10
346.3801	3
346.7182	1
347.3483	2
348.263	1
349.3314	6
349.947	1
350.4942	1
351.417	4
352.3139	2
353.4405	16
354.3712	4
355.3445	7
356.4755	3
357.4048	5
358.428	4
359.3946	4
360.4205	2
361.4965	1
362.4507	2
363.3292	4
364.3632	4
365.3882	9
366.4485	4
367.3332	3
368.4569	3
369.4196	5
369.7382	1
370.377	2
370.8289	1
371.4513	5
372.2664	2
373.467	3
374.3565	1
375.3314	4
376.4158	1
377.519	2
377.8323	1
378.0716	1
378.5166	3
379.368	7
380.3919	1
380.7945	1
381.3585	6
382.4756	2
382.7187	1
383.3571	5
383.9232	1
384.4393	3
385.5328	5
386.3219	2
386.6432	1
387.4492	2
388.4702	1
388.873	1
389.5022	3
390.4322	1
391.4013	2
392.2982	2
392.6343	1
393.3735	3
394.3766	2
395.4039	4
396.4518	2
397.4349	9
398.4311	2
399.5129	8
400.6489	2
401.4001	3
401.8781	1
402.4527	1
403.4775	6
404.3952	5
405.4728	6
406.3852	3
407.3943	2
408.1898	2
408.9352	1
409.5357	5
410.3854	1
410.6662	1
411.4174	7
412.5202	3
413.4763	7
414.412	1
415.5097	5
416.4438	3
417.4804	10
418.5003	6
419.4962	5
420.6077	1
420.9112	1
421.3451	1
421.8535	1
422.9671	1
423.5799	4
424.4852	1
425.4577	5
426.3352	2
427.4756	3
428.0459	2
428.5417	3
429.483	10
430.4896	19
431.5038	3
431.7537	2
432.5033	2
432.9956	2
433.6651	1
434.2302	1
434.5566	1
435.478	2
435.8586	1
436.491	1
437.5358	3
438.3568	1
438.6237	1
439.4506	2
440.3761	4
441.5029	2
442.4492	3
443.5595	9
444.5619	7
445.0929	1
445.5923	1
446.1067	1
446.6304	1
447.1205	2
448.0395	2
448.485	1
449.5084	3
449.7881	1
450.5973	1
450.8975	1
451.537	5
452.6411	2
453.042	1
453.5848	2
454.5193	2
454.8289	1
455.4744	2
456.6367	4
457.5057	3
458.4935	2
459.0377	1
460.1935	1
460.8049	2
461.368	2
462.4195	1
462.8409	1
463.6129	3
464.2265	1
464.5808	3
464.8345	2
465.5768	6
466.5542	21
467.4534	4
468.4366	3
469.5524	9
470.5731	10
471.6331	8
472.5981	9
473.0442	1
473.3392	1
474.5862	2
475.6728	1
476.4495	1
477.3365	2
478.5261	3
479.5478	4
480.5658	7
481.5297	6
482.5461	8
483.5662	30
484.5697	10
485.5714	3
486.4442	1
488.1133	1
488.7732	1
489.1864	1
489.6351	1
490.5606	1
491.5666	2
492.3276	1
492.7933	1
493.5563	5
494.4784	3
494.7814	1
495.6157	9
496.585	13
497.6029	12
498.5742	4
499.725	1
500.7302	1
501.2402	1
501.6793	2
502.3296	1
502.7108	1
503.5237	3
505.2862	1
506.3853	2
507.4508	3
508.1126	1
508.6829	3
509.5579	19
510.5826	10
511.598	9
512.8903	1
513.6497	1
514.5401	1
514.9834	1
515.3931	1
516.5099	1
517.4567	2
518.1171	1
518.4595	1
519.6028	5
520.6116	3
521.3564	2
521.6933	1
522.6067	4
523.5913	5
523.9451	2
524.6078	7
525.7854	2
526.4718	2
527.1111	1
527.5355	2
528.3563	1
529.7399	1
530.6525	1
531.1274	2
531.6473	2
532.661	5
533.5307	7
534.7017	6
535.5565	5
536.6116	15
537.5826	21
538.6211	3
539.5473	2
540.1218	2
540.6345	2
541.3176	1
541.7238	1
542.7213	3
543.3446	1
544.024	3
544.5519	2
545.6152	3
546.6935	18
547.6334	4
548.4929	4
549.3673	4
550.6913	12
551.6558	271
552.6315	9
553.6636	5
554.2667	2
556.0459	2
556.6196	1
557.1877	2
558.0026	2
559.0044	2
559.3334	3
559.7876	5
560.2418	1
560.8045	3
561.6177	2
562.53	3
563.5583	12
564.6428	71
565.6301	32
566.6642	12
567.2009	5
568.6428	7
569.6042	3
570.7452	3
571.4242	3
572.1669	3
572.6645	4
573.497	3
574.1312	2
574.6719	3
576.7171	7
577.6921	7
578.6221	7
579.5654	6
580.4825	5
581.5063	4
584.2862	12
585.7484	7
586.2745	3
587.5815	4
588.72	6
594.335	48
598.687	47
599.4965	20
601.7882	16
603.1188	11
604.6494	31
606.8217	8
608.3242	6
609.228	6
612.7241	744
613.8284	11
614.622	7
615.8013	4
616.6251	5
617.7277	9
618.7088	48
619.7255	160
620.7571	6
621.5474	3
621.9125	2
622.6091	2
623.5792	4
624.0436	2
624.6823	7
625.733	44
626.8793	2
627.6772	2
628.3029	1
628.7861	1
629.5504	2
630.5159	2
631.2156	1
631.8556	1
632.7182	13
633.7737	33
634.6644	5
634.9957	2
635.3775	2
635.7181	3
636.6352	3
637.6684	1
638.8588	2
639.5121	1
640.8168	1
642.1086	2
642.7676	1
643.1851	1
643.4304	1
643.876	2
644.5051	3
644.9207	3
645.5873	4
646.7202	11
647.2032	1
647.7932	2
648.5891	2
649.2482	1
649.5797	1
649.8943	1
650.3195	1
651.0274	2
651.5256	1
652.1812	1
652.8704	3
653.8388	4
655.2411	1
655.757	2
656.2786	1
656.66	1
657.1703	3
657.877	3
658.8099	16
659.8382	4
660.9806	4
661.7267	8
662.7757	23
663.8023	25
664.8327	5
665.8931	4
666.7234	4
667.6511	4
668.7359	19
669.89	4
670.7448	4
671.7549	27
672.8231	57
673.8276	32
674.7833	12
678.9189	16
680.1891	16
686.848	498
687.806	64
688.8184	58
689.8028	151
704.6538	999
709.1654	100
710.4794	53
711.9579	28

NAME: Fucoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 658.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(O)(C1=C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC(C3(C)C)(O2)C(C)2CC(O)C3)C)CC(OC(C)=O)CC1(C)C
INCHI: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
INCHIKEY: InChIKey=SJWWTRQNNRNTPU-ABBNZJFMSA-N
COLLISIONENERGY: 3
FORMULA: C42H58O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000057; CAS 3351-86-8; CHEBI 5186; KEGG C08596; LIPIDBANK VCA0003; NIKKAJI J221.693K; PUBCHEM 10789;
Comment: PrecursorMz=658.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 745
2.0017	1
14.0139	1
15.0249	5
22.9872	1
26.0076	2
27.0169	20
27.9994	1
29.0218	16
31.008	3
36.9447	1
37.9955	4
39.012	43
40.0171	7
41.0297	111
42.0016	5
43.0082	797
44.0072	4
45.0114	6
48.9646	1
49.9925	9
51.0183	24
52.0207	11
52.2969	1
53.0265	62
54.0243	4
55.0367	128
56.038	4
57.046	54
58.0438	6
59.0389	21
61.0189	5
62.0087	7
62.3735	1
63.0276	22
63.9851	4
64.4255	1
65.0278	44
66.0285	11
67.036	97
68.049	6
69.0336	183
70.0452	8
71.0348	69
72.0431	1
73.0702	1
74.0115	5
75.0376	9
76.0076	7
77.0239	148
77.5187	1
78.0325	28
79.0346	124
80.0258	14
81.0496	125
81.6751	1
82.0215	7
83.0587	505
84.0478	8
85.0597	151
86.0444	4
87.0232	59
88.0104	3
89.029	20
89.4274	2
90.0258	8
91.0381	355
92.0429	31
93.0517	233
94.0439	19
94.4737	2
95.0546	223
96.0355	14
96.3805	1
97.0433	50
97.4743	1
98.0249	7
99.0353	24
99.6811	1
100.0228	5
101.0227	9
101.4456	2
102.0337	23
103.0424	77
104.0502	27
105.0585	459
106.0599	44
107.0693	249
108.049	26
109.0848	999
110.0667	10
111.0608	86
112.076	9
113.0431	48
113.4476	3
114.0664	11
115.0429	246
116.0317	82
117.0496	230
118.0447	44
119.0583	490
120.0552	47
121.0536	227
122.0474	29
123.0489	76
123.4062	3
124.0597	6
124.4021	2
125.0565	127
126.0161	14
127.056	187
128.0339	288
129.0287	355
130.031	125
131.0379	305
132.0399	69
133.0479	272
134.0338	39
135.0429	329
136.0313	22
137.0382	139
137.5265	2
138.0213	14
139.026	63
140.0083	19
141.0317	268
142.0264	237
143.0381	438
144.0462	122
145.0444	403
146.0342	76
147.0394	376
148.0425	37
149.0451	274
150.0695	12
151.0455	79
152.0369	125
153.0325	180
153.5283	16
154.0388	87
155.0604	334
156.0639	221
157.0779	442
158.0592	112
159.0624	380
160.0649	55
161.0635	201
162.0598	21
162.4469	3
163.0683	62
164.0535	24
164.4736	5
165.0703	288
166.0766	107
167.0774	215
168.0855	94
169.0944	317
170.0994	147
171.1101	299
172.0956	103
172.5756	13
173.1095	223
174.1064	32
175.1046	102
176.0821	21
177.1042	50
178.0962	144
179.0906	239
180.0939	106
181.0996	295
182.1044	113
183.1082	297
184.1194	90
185.1034	242
185.567	11
186.1062	51
187.108	98
188.0629	24
189.0842	99
190.0831	34
191.0843	102
192.0846	93
193.0888	231
194.0937	118
195.0975	314
196.102	99
197.1088	297
198.1063	74
199.1111	174
199.5674	6
200.1082	75
201.0976	76
202.071	75
203.0848	95
204.1124	41
205.0909	112
206.1064	91
207.101	212
208.1044	114
209.1084	255
210.1129	89
211.1147	244
212.112	52
213.1148	156
214.1132	24
215.0754	159
216.0831	46
216.5154	5
217.0981	91
218.0918	46
219.1028	128
220.1143	69
221.123	174
222.1472	69
223.1368	192
224.1503	49
225.1425	134
225.5935	6
226.1419	48
227.1384	69
228.1622	41
229.1277	113
230.1373	37
231.1306	108
232.1395	63
233.1555	131
234.1653	53
235.1638	144
236.1508	47
237.1788	115
238.2005	33
239.177	99
240.1255	16
241.181	51
242.146	25
243.1637	71
244.1632	40
245.1614	93
246.1634	52
247.1675	117
248.1618	41
249.1735	120
250.1804	34
251.1793	78
252.1532	31
253.1731	63
254.119	14
255.1769	60
256.1641	33
257.1669	66
258.1565	30
259.1634	82
260.1741	29
261.1885	86
262.1744	24
263.1929	92
264.1676	19
265.1852	70
266.1775	18
267.1768	44
268.1893	16
268.5376	5
269.163	40
270.1488	18
271.1691	54
271.7014	4
272.1828	32
273.1918	76
274.1858	27
275.1903	79
276.178	16
277.19	45
278.1409	14
279.1688	44
280.1851	16
281.1777	48
282.1964	12
282.6639	4
283.1862	34
284.1952	21
285.2147	58
286.178	19
287.1743	76
288.1931	13
289.2003	53
290.1736	14
291.2172	36
292.1876	15
293.23	23
294.2198	10
295.2115	22
296.2513	8
297.206	25
298.2122	17
299.1878	46
300.2099	17
301.2084	61
302.1659	19
303.2077	59
304.2094	14
305.206	37
306.1138	8
307.2034	22
307.774	2
308.2231	6
309.2053	12
310.15	5
311.1841	30
311.6969	2
312.2012	11
313.2204	31
314.2295	10
315.1908	48
316.2021	13
317.2376	36
318.2047	17
319.2029	22
320.2272	5
321.1605	12
321.709	1
322.1801	5
323.1843	14
324.108	6
324.6688	1
325.2039	16
326.2122	10
326.5737	2
327.2191	32
328.1935	18
329.1767	38
330.1411	10
331.2091	27
331.6657	3
332.1826	8
333.2321	18
334.1956	7
334.4766	2
335.2352	11
336.125	5
337.1788	9
337.9274	3
338.3001	4
339.1973	17
340.2414	5
341.2304	39
342.2352	9
343.2091	28
344.2419	9
345.2576	38
346.2027	8
347.2205	14
348.2489	6
348.5376	2
349.2533	5
350.2534	2
350.6627	1
351.2066	8
351.7075	1
352.2395	4
352.7456	2
353.2898	17
354.1882	8
355.2458	18
356.2552	7
357.244	13
357.7748	2
358.214	4
359.2585	15
360.1787	5
360.7616	1
361.3204	5
362.2011	5
363.2982	5
364.219	5
365.2646	9
366.1476	7
366.4108	3
367.3078	12
368.2603	4
368.605	2
369.3135	13
370.3028	7
371.2541	16
372.2506	5
373.2646	12
374.2632	3
374.6689	2
375.3399	5
376.3683	3
377.3222	7
378.1479	2
379.2199	10
379.9071	1
380.3658	5
381.2764	17
382.2996	8
383.323	15
384.3708	4
385.2872	14
386.2729	6
387.3125	8
387.6349	4
388.3211	5
389.3142	5
390.278	3
390.7877	2
391.3494	6
392.2095	2
393.2968	19
393.7181	3
394.2293	10
394.4997	4
395.2917	13
395.7753	2
396.2416	4
397.2401	7
398.2978	5
399.2845	68
399.8273	4
400.4083	4
401.3501	6
402.3459	4
403.2637	5
403.845	2
404.1573	1
404.4246	1
404.7786	1
405.2871	4
405.7002	2
406.2365	3
406.5993	1
407.2607	6
407.6322	3
408.3458	6
409.2678	11
410.0527	3
410.4608	3
411.2563	8
412.4009	3
413.2783	13
414.3242	4
414.7881	1
415.2695	6
415.6518	1
416.2531	2
417.3342	5
418.3563	4
419.2917	5
419.5872	2
420.2601	6
421.3974	3
421.7278	1
422.267	1
422.6339	1
422.9505	2
423.2845	3
424.0464	1
424.4848	1
425.2538	4
425.7549	1
426.2664	4
427.2914	7
428.307	6
429.2909	12
429.8455	2
430.4106	2
431.1252	6
431.4956	3
431.7721	2
432.3268	14
433.299	7
434.28	7
434.5096	3
435.2942	10
435.9066	1
436.5103	2
437.3072	1
438.0015	2
439.0196	2
439.3851	2
439.8115	1
440.3389	2
441.3572	3
442.2642	5
443.3228	8
443.7128	1
444.3797	9
445.4002	7
446.2787	6
446.8144	1
447.3275	2
448.1398	2
448.7295	1
449.3123	9
449.9281	2
450.3387	1
451.2435	3
452.0074	1
452.4686	1
453.1908	2
453.5459	1
454.3256	1
455.3666	6
456.2022	2
456.9961	1
457.4052	4
457.7883	2
458.3193	2
459.3206	8
460.2976	17
461.3357	33
462.3268	4
463.3354	2
464.102	1
464.5689	1
465.0829	2
465.414	2
466.1807	1
466.5955	2
467.3431	3
467.7091	1
468.2842	1
469.3596	3
469.5985	2
470.369	4
470.8902	1
471.3383	7
473.3573	44
474.4211	6
475.3838	28
476.3535	15
477.3547	31
478.1642	3
479.1899	2
479.9227	2
480.3328	1
481.2349	3
481.6903	1
482.2068	2
482.5629	3
482.8177	1
483.4114	2
483.8483	1
484.3567	2
484.6039	1
484.9139	2
485.431	6
486.2094	7
486.4583	3
487.3709	15
488.3409	69
489.332	52
490.114	4
490.9554	1
491.5808	1
492.5286	2
493.3457	2
493.8266	2
494.0862	2
494.3441	1
494.6421	1
495.3897	3
496.3517	1
496.6863	1
497.3259	6
498.5303	3
499.388	8
500.3416	20
501.3667	5
502.3901	7
503.3492	13
504.2473	3
504.7111	2
505.3965	6
506.3802	2
507.3954	2
508.3896	1
508.8851	1
509.4398	1
510.0034	2
510.3959	1
511.038	1
511.6364	3
512.228	4
512.5574	3
513.3937	9
514.4009	13
515.3629	41
516.3651	10
516.9698	1
517.5555	2
518.1621	2
518.6154	2
519.3248	3
519.7275	1
520.4039	4
521.4658	2
522.3463	1
523.3	5
523.6366	2
524.3847	3
525.3352	4
525.5201	2
526.3171	2
526.952	2
527.4561	1
527.8067	1
528.4329	4
528.7958	2
529.436	7
529.8494	2
530.8439	5
531.7093	2
532.2222	3
532.5398	2
532.8923	2
533.5554	3
534.4052	2
535.2272	1
535.6984	2
536.503	2
537.3338	4
537.5782	4
537.8801	1
538.2415	2
538.6378	2
539.4233	10
540.2996	3
540.6572	3
541.4502	6
542.1909	6
543.6516	9
545.6772	6
546.4966	6
547.3753	8
548.7842	7
549.2933	7
550.0222	5
550.3379	4
551.2151	7
552.3574	13
553.3725	3
554.0074	4
554.4818	4
555.4517	6
556.556	7
557.3934	17
558.4315	26
559.3597	21
560.5078	4
561.3856	7
562.3157	8
563.923	8
565.2513	18
565.5463	7
566.3928	36
567.3424	6
567.8976	7
569.1266	7
569.8738	5
571.1606	6
572.4562	19
573.4097	4
573.9807	2
574.5256	4
575.3359	1
575.9349	1
576.6301	1
577.1034	2
578.4431	21
579.4039	32
580.4817	20
581.4531	22
582.5624	6
583.4536	14
584.4722	8
586.3594	6
587.1406	5
587.9289	3
588.7295	3
589.3058	4
589.728	3
590.1362	3
590.7582	2
591.4678	5
592.4472	2
592.9571	1
593.3689	2
593.5967	1
593.9384	1
594.2397	1
594.5727	2
595.1002	2
595.4244	3
596.3409	3
597.5099	17
598.6106	46
599.5746	92
600.416	9
601.6413	5
602.3845	3
603.1998	3
604.1237	2
604.853	3
605.0669	1
605.7244	2
606.5555	2
607.5673	1
608.1775	2
608.5598	2
608.8456	2
609.9066	2
610.7221	5
611.7691	3
612.7797	5
613.2584	2
614.686	28
615.6245	45
616.6515	27
617.5345	3
618.4367	3
619.2886	4
620.0156	4
620.7288	2
621.6571	4
622.6375	7
623.2709	3
623.8922	3
625.5287	21
626.0876	2
626.4747	7
627.0439	2
627.6479	3
628.5315	10
640.4821	840
641.5289	57
643.5181	160
658.3661	999
661.6279	185
662.9924	60
664.3638	26
665.8469	15
667.2081	9
668.564	7
669.6779	6
670.4866	6

NAME: Fcoxanthin acetate; FAB-EBEB; MS2; m/z
PRECURSORMZ: 700.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C=C=C(C3(C)O)C(CC(OC(C)=O)C3)(C)C)C)C(C)=CC=CC=C(C=CC=C(C(=O)CC(C(C)(C)2)(O1)C(CC(OC(C)=O)C2)1C)C)C
INCHI: InChI=1S/C44H60O7/c1-30(19-15-20-32(3)23-24-39-40(7,8)25-36(49-34(5)45)27-42(39,11)48)17-13-14-18-31(2)21-16-22-33(4)38(47)29-44-41(9,10)26-37(50-35(6)46)28-43(44,12)51-44/h13-23,36-37,48H,25-29H2,1-12H3/b14-13+,19-15+,21-16+,30-17+,31-18+,32-20+,33-22+/t24?,36-,37-,42+,43+,44-/m0/s1
INCHIKEY: InChIKey=OKMNTAQZMKYJIR-YMJNCGNJSA-N
COLLISIONENERGY: 3
FORMULA: C44H60O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000058;
Comment: PrecursorMz=700.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1731
0.0653	2
10.2086	1
13.979	1
14.9775	4
15.9988	1
21.8672	2
22.936	1
24.7017	1
24.946	1
25.9642	2
26.9669	18
27.9746	2
28.98	16
30.9481	2
35.9852	4
36.9588	3
37.9482	7
38.9643	52
39.9546	4
40.9756	92
41.9538	5
42.2609	1
42.9526	980
43.9039	1
44.2743	3
44.9644	8
48.979	1
49.9551	12
50.9546	28
51.9688	15
52.9623	56
53.9882	3
54.9764	93
55.9898	3
56.9823	22
57.9634	4
58.9551	12
60.0025	1
60.9322	5
61.9407	7
62.9431	23
63.0834	2
63.1805	1
63.9538	5
64.9673	41
65.9764	19
66.9776	102
67.9825	5
68.9707	150
69.9772	3
70.972	37
71.2658	2
71.5625	1
72.9653	1
73.9158	7
74.9427	15
75.3594	2
75.5079	1
75.9715	6
76.1691	2
76.6364	1
76.9564	123
77.3035	1
77.962	34
78.2121	1
78.6759	1
78.9671	112
79.972	13
80.494	2
80.6425	1
80.9789	99
81.1805	2
81.487	2
81.9597	11
82.9715	80
83.9611	7
84.9591	44
85.333	1
85.936	3
86.946	26
87.8127	2
87.9969	4
88.5107	1
88.6648	2
88.9461	11
89.1622	1
89.4202	2
89.945	6
90.152	4
90.4546	2
90.9676	306
91.21	2
91.5268	2
91.9579	26
92.6153	1
92.9718	187
93.3525	1
93.9602	18
94.9694	179
95.9464	17
96.9498	24
97.9762	4
98.9496	9
99.9695	2
100.24	1
100.6436	2
100.8223	1
100.9831	6
101.1376	1
101.5513	2
101.6645	3
101.9919	14
102.1489	1
102.4307	1
102.9741	69
103.324	2
103.9534	20
104.3227	2
104.5612	2
104.983	314
105.2471	6
105.364	2
105.9823	33
106.2838	1
106.9952	193
107.343	1
107.4822	1
107.654	1
107.9906	20
108.1474	1
108.3987	1
108.5599	1
109.0062	999
109.3524	2
109.664	2
109.9917	6
110.9864	42
111.6415	1
111.8276	3
112.0296	4
112.3156	1
112.9568	13
113.2535	2
113.3405	1
113.527	2
113.595	1
114.0627	6
114.4413	3
114.9595	163
115.3601	2
115.5384	2
115.9651	59
116.259	1
116.406	3
116.5575	4
116.9673	154
117.3766	3
117.9771	33
118.4343	1
118.5937	2
118.9717	381
119.4164	3
119.5952	2
119.9827	40
120.218	2
120.971	182
121.4438	2
121.5358	2
121.9512	27
122.9605	77
123.958	6
124.5344	2
124.957	98
125.4829	3
125.9315	7
126.1212	1
126.5777	3
126.9463	61
127.3375	6
127.446	2
127.9506	200
128.4414	3
128.9452	233
129.3061	1
129.559	2
129.948	89
130.2823	4
130.565	2
130.956	195
131.3096	2
131.4587	2
131.9301	44
132.3121	2
132.4824	5
132.9545	226
133.3521	2
133.9554	31
134.2622	1
134.4292	1
134.9539	387
135.3867	3
135.5638	2
135.95	13
136.2561	1
136.4683	2
136.9451	171
137.3609	3
137.9552	17
138.215	2
138.2841	1
138.9568	34
139.1438	4
139.541	2
139.9878	21
140.1789	6
140.9294	182
141.3441	1
141.547	1
141.94	138
142.4425	2
142.9359	284
143.9306	76
144.2654	1
144.9371	241
145.3845	1
145.5434	4
145.9457	57
146.3958	5
146.9339	224
147.4261	2
147.9201	26
148.3451	1
148.9476	194
149.5959	6
149.9793	12
150.129	5
150.3111	2
150.9489	83
151.3212	1
151.4634	3
151.938	74
152.3587	2
152.5034	2
152.96	106
153.4477	11
153.9559	52
154.3078	4
154.4163	3
154.9545	233
155.2974	2
155.5054	2
155.9611	138
156.323	5
156.9625	286
157.2291	6
157.9665	66
158.2575	4
158.3891	2
158.963	253
159.3525	2
159.4841	2
159.9736	31
160.1881	5
160.4423	1
160.9612	130
161.3678	2
161.9715	13
162.9868	41
163.3238	3
163.5194	1
163.9936	15
164.1478	6
164.3873	5
164.9685	176
165.3618	4
165.9811	57
166.4815	2
166.9892	120
167.4178	2
167.9809	59
168.3981	6
169.0034	190
170.0079	99
170.3314	2
170.5487	4
171.0157	195
171.419	2
172.0196	56
172.5069	14
173.0268	150
173.4703	8
174.0332	20
174.1975	5
175.02	72
175.3259	4
176.025	19
176.3715	2
177.0213	25
177.3625	5
178.0167	81
178.3128	5
179.0149	154
179.3507	2
179.5372	3
180.0282	77
180.4908	3
181.0137	184
181.3358	4
181.6018	2
182.0112	65
182.3969	1
183.0268	186
183.5698	4
184.0376	61
184.4017	3
185.0501	165
185.3684	4
185.6098	4
186.0299	33
186.3246	3
186.5606	2
187.016	55
187.5901	3
187.8525	9
188.0736	16
188.3823	2
189.0039	68
189.4028	3
189.5732	4
189.7325	3
190.067	18
191.001	81
192.0034	47
192.3385	3
192.5045	2
193.0097	146
193.9991	69
194.4809	3
195.0252	191
195.4298	3
196.0384	54
196.3832	2
197.017	193
197.4517	3
198.0179	48
198.3985	2
199.0339	100
199.4508	6
199.6785	4
200.045	38
200.4998	4
201.0101	48
201.5102	4
202.012	50
202.4104	2
203.0041	55
203.5297	1
203.7741	4
204.0579	21
205.0231	69
205.3465	3
205.5381	4
206.0202	55
207.0043	130
208.0421	63
209.0233	149
209.4427	5
210.0414	57
210.3465	3
211.0302	139
211.4461	1
212.0285	32
212.3945	2
213.0168	95
213.5739	4
214.0462	19
214.6084	20
215.0494	107
215.5901	4
216.0054	27
216.7562	10
217.0624	64
217.4416	5
217.5777	6
218.0357	31
218.3762	2
219.0322	76
219.4451	6
220.0544	45
220.3141	5
221.0511	126
221.5107	1
222.0476	47
223.0454	109
223.4551	2
224.0202	35
225.0369	101
225.4332	2
226.0224	30
226.4441	1
226.6501	3
227.0646	39
227.3537	3
227.4987	2
228.0446	34
228.3664	2
228.4895	4
229.0707	62
229.2394	14
229.4734	4
230.0467	28
230.3135	5
230.4326	2
231.0461	59
231.4795	3
232.0525	31
232.4093	2
233.0479	88
233.5585	2
234.0831	38
235.0827	95
235.5701	1
236.0616	33
236.4739	3
237.099	73
237.4926	3
237.6629	2
238.1008	17
238.7526	8
239.0991	47
239.3898	1
239.5283	3
239.8413	7
240.1182	13
240.4632	4
240.6583	5
241.0887	27
241.4133	1
241.5593	2
241.6962	1
242.112	15
242.3047	6
242.4319	4
242.5672	1
243.0751	46
243.4353	3
244.1001	24
245.0921	54
245.4542	1
245.7261	2
246.1022	26
246.3283	5
246.5283	2
247.1118	82
247.4315	2
248.1137	29
248.386	2
249.0955	86
249.5739	2
250.1343	22
250.5061	3
251.1243	63
251.484	2
251.6326	1
252.0942	17
252.523	5
252.7645	3
253.1269	38
253.6824	4
254.1436	11
254.465	2
255.1228	44
255.5431	3
255.7347	2
256.1271	19
257.075	37
257.6141	3
257.731	3
258.1353	17
258.64	2
259.1251	43
259.401	5
259.56	2
259.6621	2
260.0963	18
260.4292	3
261.1314	55
261.4199	3
261.6714	4
261.8437	5
262.138	22
262.2807	9
262.707	3
263.1417	57
263.6532	2
263.8396	2
264.1392	14
264.4948	1
265.1295	55
265.6232	2
266.1013	12
266.3589	3
266.482	2
266.6042	2
266.7917	3
267.1329	23
267.5022	3
267.6013	3
268.1243	12
269.1145	29
269.4923	2
269.6882	1
270.1314	21
270.4945	1
271.1165	35
272.1209	17
272.4246	2
272.6719	2
273.1342	48
273.6008	1
274.1336	17
274.4679	2
275.1291	62
275.6365	2
276.1358	13
276.4893	2
277.1345	37
277.6787	2
277.8858	4
278.2072	9
278.4724	3
278.6862	2
279.1478	25
279.4611	3
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632.6313	5
632.7742	2
633.2618	2
633.4609	2
633.7161	4
633.9689	1
634.442	1
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635.5031	2
635.6401	1
636.0172	2
636.1508	4
636.2725	2
636.4392	3
636.5729	3
636.7422	3
637.063	3
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637.4418	2
637.8877	1
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638.6342	2
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639.4998	22
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641.4481	190
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643.1617	4
643.3949	2
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657.465	105
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684.6012	31
685.6113	168
686.1326	15
686.6801	19
687.4573	15
687.8187	16
688.2073	14
688.6257	9
689.0969	16
689.4965	15
689.8316	9
691.877	23
693.196	36
700.5203	999
702.1057	450
703.3045	183
704.5594	98
705.4839	60

NAME: Isofucoxanthinol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 616.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: O=C(C=C(C2(C)O)C(CC(O)C2)(C)C)C(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=C=C(C(C)(O)1)C(C)(C)CC(C1)O)C)C
INCHI: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36-38(7,8)25-33(42)27-40(36,10)45/h11-21,23,32-33,41-42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-23+/t22?,32-,33-,39+,40+/m0/s1
INCHIKEY: InChIKey=MMJDJIJUPVPKSW-NYHICDMRSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000059; CAS 7176-05-8; NIKKAJI J1.312.326H;
Comment: PrecursorMz=616.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1749
13.9849	1
15.0041	1
18.0094	1
18.9917	1
22.9365	3
25.9889	4
26.9872	24
27.977	3
28.9894	24
30.9826	6
36.9634	2
37.9775	10
38.976	61
39.9876	8
40.9972	121
41.9755	3
42.4933	1
42.9739	554
43.99	4
44.9989	12
46.9725	3
48.9591	2
49.6052	1
49.9673	17
50.6954	1
50.9747	58
51.6511	1
51.9898	21
52.9909	82
53.9793	4
55.0025	142
56.0099	6
57.0159	80
57.9906	6
59.01	42
60.0009	1
60.9734	8
61.9919	8
62.3298	1
62.5428	1
62.9858	36
63.4472	1
63.9924	8
64.3518	1
64.9919	62
65.5635	1
65.9887	16
66.5844	1
67.0091	100
67.8231	1
67.9926	4
68.999	197
69.9988	5
70.9952	45
73.0013	4
73.9689	14
74.9758	16
75.2402	2
75.4817	1
75.804	1
75.9766	5
76.5304	1
76.98	160
77.2556	1
77.3873	1
77.5756	1
77.7456	1
77.9902	36
78.5405	1
78.7367	1
79.0006	129
80.0063	26
80.2058	1
80.5215	1
81.0073	103
81.2809	2
81.9785	11
82.6836	1
82.9967	137
84.0026	4
85.0004	90
85.963	6
86.9856	79
87.8618	1
87.9987	3
88.6796	1
88.9799	21
89.2811	2
89.456	2
89.6675	1
89.9586	8
90.2111	1
90.4211	2
90.5848	2
90.9985	280
91.6362	1
91.9957	24
92.2184	1
92.3425	1
93.0096	172
93.2838	1
93.3846	1
93.5613	1
94.0196	16
94.7137	2
95.0152	159
95.2144	1
95.4275	1
95.8582	2
96.022	18
96.4695	1
97.0071	36
97.9962	5
98.9842	6
99.9724	3
101.0208	9
101.1308	1
101.7047	1
101.9903	16
102.2134	1
102.5506	2
103.0055	55
103.2919	2
103.4208	1
103.5511	1
104.0081	22
104.1907	1
104.3498	1
104.6114	1
105.0235	295
105.5463	1
106.0396	28
106.1947	1
106.4247	1
107.0384	165
107.3231	2
107.5432	1
108.023	23
108.2409	1
109.0399	133
109.359	2
109.6269	1
109.7404	1
110.0413	7
111.0207	52
111.3917	1
111.7481	1
112.0288	2
112.4675	1
112.6292	1
112.9922	45
113.3012	2
113.4658	1
113.7731	4
113.9991	6
114.1471	3
114.3901	2
115.0045	166
115.2291	4
115.4745	1
115.5988	2
116.0128	59
116.3182	1
116.4971	3
116.6139	1
117.0169	134
117.4026	2
117.4864	1
118.0089	29
118.3692	2
118.6972	2
119.0253	278
119.3366	1
119.6024	1
120.0203	28
120.3458	1
120.5625	1
121.0247	164
121.3573	1
121.5396	2
122.0169	26
122.5567	1
123.0086	69
123.2195	1
123.7065	1
124.0141	6
125.0158	47
125.2431	2
125.4639	2
125.7361	2
126.0169	10
126.3044	2
126.993	49
127.2585	2
127.538	3
127.9975	157
128.2964	3
128.4759	2
128.6297	2
129.0047	190
129.2042	3
129.4169	1
130.0046	76
130.7238	2
131.0138	169
131.2171	2
131.4874	1
132.009	38
132.2934	1
132.576	2
133.0141	156
133.3308	1
133.6058	1
134.0071	28
134.4811	2
135.0094	151
135.3834	1
135.6438	1
136.0035	30
136.394	2
137.0095	73
137.2323	2
137.4746	2
137.5807	1
137.7383	2
138.0007	11
138.6377	1
139.0109	34
139.3983	2
139.6413	1
140.0015	9
140.2754	3
140.4463	2
140.9905	174
141.3412	2
141.4626	1
141.6981	2
142.0095	104
142.5003	2
143.0081	214
143.3724	2
143.5041	2
144.0233	70
144.2406	2
144.4822	2
144.6639	1
145.0228	206
145.4612	1
146.0246	36
146.355	2
146.5222	2
147.0194	129
147.315	1
147.4487	1
147.5675	1
148.0173	22
148.1896	1
148.3227	2
149.0243	84
149.5072	1
149.6006	1
150.0025	11
150.2002	1
150.3857	2
150.5144	1
151.017	69
151.3294	2
151.4812	2
151.9999	61
152.2115	4
152.4564	4
153.0169	102
153.3428	1
153.5527	6
153.7341	6
154.0194	45
154.2389	2
155.0187	167
155.3554	1
155.5133	1
155.6902	2
156.0292	101
156.2838	2
156.5549	3
157.0399	192
157.3957	2
158.0461	52
158.3347	1
158.4663	1
158.6676	1
159.0505	184
159.4595	2
159.5476	1
160.0401	28
160.2601	2
160.3941	1
160.5554	3
161.0545	148
161.3014	1
161.4929	1
161.5955	2
162.0321	14
162.284	2
162.3969	3
162.5058	3
162.6948	2
162.8174	2
163.066	36
163.3887	1
163.6457	1
164.0673	12
164.3683	3
164.5164	2
165.0378	145
165.3871	2
165.604	1
166.0544	43
166.4658	2
167.0671	163
167.2987	2
167.5414	1
167.778	2
168.0641	48
168.3434	2
168.6172	3
169.0749	136
169.4784	3
169.6451	3
170.0776	48
170.3843	1
170.5421	1
170.693	1
171.0873	129
171.3494	2
171.6341	3
171.8156	3
172.0825	29
172.668	5
173.0858	100
173.3137	2
173.5402	4
173.7	1
174.0823	19
174.3489	1
174.5474	1
174.6887	1
175.0844	54
175.405	2
175.5264	1
175.6891	1
176.0727	20
176.4301	2
177.0714	29
177.5098	3
177.6576	2
178.0507	50
178.5262	2
179.073	119
179.4837	2
180.0613	48
180.4592	1
180.5755	2
181.067	117
181.3412	1
181.5303	3
181.6106	2
182.0755	44
182.2937	2
182.5356	3
183.0818	113
183.6165	3
183.7254	1
184.0736	41
184.2874	2
184.5809	2
184.7378	1
185.0849	91
185.5952	2
186.0641	24
186.5609	3
187.0752	61
187.4214	1
188.0627	12
188.4543	3
188.6408	3
189.0661	57
189.4886	3
189.6808	4
190.0617	21
190.5076	3
190.7152	2
191.0546	56
191.4428	1
191.7147	4
192.057	32
192.4281	3
192.5592	1
193.0692	107
194.0792	53
194.4556	2
194.6938	2
195.0808	116
195.356	1
195.5377	2
196.0808	39
196.4919	2
196.6339	2
197.0828	120
197.4963	1
197.6257	2
198.084	22
198.3528	1
198.6223	1
199.0802	62
199.3695	1
199.5453	1
199.7239	2
200.0651	13
200.344	2
200.5991	1
200.74	1
201.0771	38
201.2917	3
201.5132	3
202.0512	27
202.3079	3
202.4187	3
202.5177	3
202.6552	2
203.0636	49
203.4511	1
203.5718	1
204.0815	24
204.4657	1
205.0614	52
205.4472	2
205.5519	1
205.7873	2
206.0833	44
206.3188	1
206.4446	3
206.5852	1
206.7554	5
207.0902	101
207.4946	3
207.6804	2
208.0857	32
208.5108	3
208.603	1
209.0894	88
209.4324	2
210.1043	27
210.322	2
210.5009	1
211.0964	64
211.5363	2
211.6913	3
212.1102	13
212.3542	1
212.6257	3
213.0906	50
213.3524	3
213.5408	1
213.6657	1
213.8887	3
214.08	14
214.4167	1
214.5628	5
215.0903	50
215.4724	1
215.6299	2
216.0856	26
216.2672	3
216.4361	1
216.6007	2
217.075	43
217.4645	2
217.618	2
217.7021	1
218.0917	28
218.4079	3
218.497	2
218.7977	1
219.1076	54
219.4982	3
219.6503	1
220.0885	24
220.72	2
221.1116	60
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223.45	2
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225.1323	55
225.3608	3
225.7334	1
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310.3851	3
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311.3925	4
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312.2842	5
312.4436	2
312.774	2
313.2044	21
313.5174	1
313.6218	1
314.1631	7
315.2126	15
315.6077	1
315.7505	2
316.1247	8
316.2421	3
316.6424	1
316.8896	2
317.1812	9
317.369	4
317.6207	2
317.7019	1
317.8404	2
317.9695	1
318.1813	6
319.0968	9
319.2136	4
319.5394	1
319.7781	2
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320.7411	2
321.1664	5
322.0106	1
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324.1583	5
324.3101	4
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325.2122	9
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327.8083	1
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328.2255	6
328.4166	2
328.8237	1
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331.1758	7
331.5285	2
332.0034	1
332.1999	1
332.3817	2
332.7607	2
333.1732	8
333.4198	2
333.5879	2
333.7181	1
334.0273	2
334.2085	3
334.357	1
335.1997	8
335.3998	2
335.5192	1
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336.4269	2
336.6424	1
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337.4702	1
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345.4541	2
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348.0551	3
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351.3069	5
351.5918	2
351.8555	1
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353.0082	3
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354.0955	2
354.1939	1
354.293	1
354.468	1
354.9279	2
355.1874	6
355.3769	6
355.9682	1
356.0775	1
356.262	4
357.0072	4
357.266	5
357.5293	2
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367.4203	5
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375.426	5
375.6596	1
376.0956	2
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377.2954	6
377.4648	2
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392.2314	7
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395.4798	3
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397.3429	2
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399.5342	3
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417.5264	3
417.6844	1
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418.454	7
419.3525	53
419.793	2
419.9635	1
420.1281	2
420.4077	6
420.5694	2
421.1263	2
421.3159	2
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421.7242	1
422.1378	2
422.3149	2
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423.3894	2
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424.5446	2
424.6676	1
425.2167	3
425.3727	4
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425.9533	1
426.0968	2
426.2498	1
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427.3453	2
427.9005	1
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428.4475	4
428.5303	2
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430.4377	3
431.2253	3
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440.2131	2
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440.6848	2
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442.1704	1
442.3426	5
442.528	2
442.9316	2
443.3683	4
443.5134	2
443.7361	1
444.1187	1
444.3165	3
444.496	2
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445.3586	5
445.5594	2
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446.2629	5
446.4014	1
446.7005	1
446.9152	2
447.3521	37
447.5397	8
448.165	4
448.4641	2
448.725	2
448.813	1
448.997	2
449.3387	3
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450.0454	1
450.2778	3
450.684	2
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451.4077	3
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456.6936	2
456.9783	1
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457.4911	1
458.0802	2
458.2468	2
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458.6041	1
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459.354	3
459.5125	2
459.6072	1
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460.275	3
460.545	3
460.9009	1
461.2231	8
461.3508	6
461.5578	1
461.753	1
461.8661	1
462.2433	8
463.2702	29
463.7092	1
463.8751	2
464.0483	1
464.284	4
464.4212	3
464.8221	2
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465.9197	1
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467.2068	1
467.4029	1
467.6026	1
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468.0843	2
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469.5061	2
469.6376	1
470.1487	2
471.2258	3
471.4325	2
472.0718	1
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472.4875	1
473.0857	2
473.4795	3
473.9055	1
474.0587	1
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475.1483	4
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475.3229	2
475.4864	1
475.8025	1
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478.2162	5
478.4472	5
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479.0802	1
479.3663	9
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483.4169	3
483.8154	2
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485.4225	2
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485.7315	1
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486.5256	3
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487.7316	2
488.2205	2
488.4077	1
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488.8907	5
489.1285	3
489.3407	3
489.5433	4
489.9471	3
490.1681	2
490.2635	3
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490.6607	2
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491.6497	1
491.9523	1
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493.3195	2
493.567	2
494.366	3
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495.8547	1
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501.8371	2
501.9787	2
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504.915	3
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507.3551	5
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509.4682	2
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518.4379	3
518.6127	4
519.1518	2
519.3898	5
519.5469	2
519.6902	3
520.0259	1
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523.2178	2
523.4551	5
523.8549	1
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525.5117	2
525.7631	2
526.0261	2
526.6811	1
527.0302	2
527.1379	1
527.2552	2
527.5456	3
527.7158	2
528.1997	3
528.4131	3
528.6661	1
529.0885	2
529.4112	2
529.6437	1
529.7727	1
530.0015	2
530.5516	2
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531.5593	2
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532.0222	3
532.4432	1
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532.807	2
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534.7979	2
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536.53	4
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537.2872	1
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539.0893	3
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540.5489	3
540.7705	2
540.8887	4
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541.6233	2
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544.1357	3
544.4072	6
544.5812	1
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545.3138	2
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547.6681	2
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597.5742	105
598.5557	999
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600.5072	27
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601.5278	58
601.9254	20
602.2974	16
602.869	18
603.5837	23
606.1007	25
606.9006	26
607.6389	25
616.4952	999
617.4343	364
618.0819	186
618.5981	114
619.4146	60
620.4971	31
620.7039	18
621.6258	12
621.8635	13
622.0695	10
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622.6989	5
622.8917	6
623.1418	6
623.3384	3
623.6274	6
623.8299	3

NAME: Halocynthiaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 598.4
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C(=O)CC(O3)(C(C)23)C(C)(C)CC(C2)O)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1
INCHIKEY: InChIKey=CNOIXMULOQWVGR-ABUIXNMTSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000060; CAS 81306-52-7; LIPIDBANK VCA0004; NIKKAJI J704.366J;
Comment: PrecursorMz=598.4, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 615
13.9988	1
14.999	5
22.952	1
25.9868	4
26.9938	42
28.0035	5
29.0006	46
30.9821	10
31.8723	1
36.9686	4
37.2799	1
37.9713	11
38.9894	103
39.9937	15
41.0051	251
42.0015	8
42.99	700
43.4609	1
43.9904	7
44.9991	13
45.7678	1
46.9935	1
48.9773	2
49.9803	30
50.98	67
51.9891	24
53.0029	139
54.0069	5
55.0151	269
56.0275	10
57.0319	145
58.0169	4
59.0177	36
60.9816	9
61.9883	25
62.9933	73
64.0076	17
65.0024	119
66.0087	26
67.0166	204
68.012	11
69.0163	328
70.0064	12
71.0104	124
72.0269	2
73.0174	2
73.9724	23
74.981	37
75.3865	2
75.9943	25
76.9991	332
77.9927	63
79.0064	248
79.5025	1
80.0231	21
81.0231	218
82.01	16
83.0369	707
84.0294	9
85.0339	258
85.9942	14
86.9945	111
87.9866	12
88.9839	53
89.3787	3
90.0351	19
91.013	675
92.0176	50
93.03	373
94.0352	27
94.4894	3
95.033	315
96.0269	22
97.0257	68
97.9797	11
98.4223	1
99.0213	26
100.007	5
101.0183	22
102.0024	52
103.012	148
104.0278	65
105.0372	687
106.0387	44
107.0462	307
108.0285	34
109.0544	999
110.0216	16
111.0285	131
111.4768	2
112.0357	7
113.0219	63
113.9686	20
115.0033	457
116.0113	159
117.0152	347
118.0192	58
119.0247	735
120.0289	40
121.026	244
122.0188	32
123.0201	85
123.5098	2
124.0128	7
125.0328	36
125.9778	33
127.0092	266
127.9986	541
128.9994	544
130.0044	193
131.0136	390
132.0255	75
133.0183	287
134.0152	35
135.022	368
136.0082	24
137.0088	110
137.389	3
138.0154	15
138.9821	131
140.0115	38
140.9892	504
142.0032	376
143.011	576
144.0228	151
145.0209	423
146.0053	68
147.0158	609
148.0259	39
149.0399	97
150.0001	27
151.0294	118
152.0093	284
153.0138	333
154.0297	175
155.0332	479
156.0435	280
157.0458	480
158.0415	114
159.0486	326
160.0446	55
161.0578	161
162.039	20
163.0435	75
164.0549	47
165.034	567
166.0469	199
167.0592	401
168.0708	162
169.0771	430
170.0903	148
171.0787	323
172.0721	80
173.0859	233
174.0672	28
175.093	62
176.0622	69
177.0653	73
178.057	343
179.057	469
180.0621	202
181.0665	444
182.0821	161
183.0696	360
184.0699	99
185.0678	156
186.0846	37
187.0594	81
188.0638	26
189.0398	223
190.0546	93
191.0501	339
192.0524	221
193.0582	444
194.0663	205
195.0703	443
196.0703	126
197.077	272
198.0751	61
199.0784	123
200.0439	46
201.0712	67
202.0378	206
203.0462	230
204.0507	100
205.0526	250
206.0734	193
207.0748	400
208.0767	155
209.0838	311
210.0744	74
211.0793	223
212.0925	36
213.0645	99
214.6052	142
215.067	261
216.0775	125
217.09	266
218.0937	115
219.1025	266
220.1055	130
221.1168	265
222.1146	107
223.1128	226
224.1068	62
225.1276	100
226.1007	74
227.1053	91
228.1103	102
229.1048	203
230.1278	102
231.1232	242
232.1392	131
233.1458	264
234.1507	104
235.1387	191
236.1506	60
237.1363	144
238.1396	29
239.109	145
240.1208	40
241.1251	121
242.1315	65
243.1226	186
244.1343	86
245.1355	231
246.1417	119
247.1436	203
248.149	66
249.1438	137
250.1201	38
251.1609	68
252.1114	72
253.131	116
254.1306	44
255.1275	148
256.1449	80
257.1455	179
258.148	73
259.1441	165
260.154	65
261.1595	160
262.1779	37
263.1542	128
264.1575	38
265.1345	93
266.1243	52
267.1458	117
268.144	46
269.1519	165
270.1555	66
271.153	145
272.1524	49
273.1631	132
274.1647	46
275.1555	95
276.1733	33
277.1661	67
278.169	15
279.1564	68
280.141	36
281.1573	129
282.1549	56
283.156	102
284.159	44
285.1527	118
286.1498	47
287.174	87
288.1385	24
289.1648	58
290.1488	21
291.1519	44
292.1095	21
293.181	65
294.1667	37
295.146	84
295.597	5
296.1522	41
297.1508	81
298.1923	39
299.1645	96
300.1322	34
301.1586	63
302.2074	17
303.1758	41
304.1728	12
305.1543	38
306.1739	15
307.1621	68
308.1775	24
309.1487	51
310.1582	25
311.1552	63
312.1603	25
313.1656	73
314.187	16
315.1849	83
316.1702	18
317.1542	33
318.121	8
319.137	29
320.1803	13
321.165	40
322.1722	16
323.1558	43
324.1348	22
325.1695	45
326.1696	17
327.1729	67
328.1829	19
328.572	3
329.2025	40
330.2065	17
331.1947	37
332.2133	13
333.2036	87
334.2496	20
335.2259	41
336.1641	10
337.2011	34
338.2044	19
339.2149	43
340.17	18
341.2158	47
341.6466	3
342.2062	14
342.6705	3
343.2159	35
344.2225	8
345.2229	31
346.2458	25
347.2513	39
348.2491	23
349.2295	19
350.3788	8
351.1972	23
352.2306	10
353.1989	28
354.1896	14
355.2554	30
356.2019	7
357.2552	23
358.2705	6
359.2461	24
360.2904	20
361.2743	21
362.2519	9
362.8453	3
363.3142	10
364.2188	5
364.6288	4
365.2766	16
366.154	6
367.27	18
367.754	3
368.2937	7
369.2333	30
370.1889	12
371.237	22
372.2725	14
373.2875	24
374.2898	20
375.2668	10
375.6478	2
376.3029	3
376.6903	1
377.2435	4
378.1364	4
379.2574	12
380.2539	4
381.2484	22
382.2876	5
383.2615	27
384.2372	8
385.2784	38
386.3198	24
387.2815	12
388.312	10
389.2277	8
390.319	4
391.2876	5
391.7839	1
392.2132	4
393.281	10
394.3234	8
395.2366	21
396.2777	5
397.2598	18
398.2675	5
399.2674	53
400.3202	43
401.2979	95
402.2534	19
402.6833	3
403.2218	2
403.7732	2
404.3678	2
404.6203	2
405.3236	5
406.3867	5
407.3012	6
407.7888	1
408.446	2
409.3768	10
409.711	4
410.3012	10
411.2801	25
412.3022	10
413.2724	66
414.2727	19
415.3291	73
416.3392	5
417.3191	104
418.2863	18
419.2744	2
419.6502	2
420.1139	1
420.3874	2
421.4156	2
422.3065	2
422.7191	1
423.2134	3
424.4324	3
424.722	1
425.3155	11
426.2963	6
427.3044	41
428.2998	40
429.3146	188
429.836	6
430.3187	11
430.7583	2
431.2315	3
432.3699	1
433.3804	3
434.2951	4
434.6533	1
435.3266	7
435.76	2
436.1471	1
437.1612	2
437.4507	1
438.1801	3
439.3304	9
440.116	2
440.4456	1
441.2985	10
442.3179	22
443.3102	26
444.2546	10
445.287	30
446.1339	2
447.2963	4
448.2746	2
449.2274	2
449.7494	1
450.2971	1
451.3142	5
451.7979	2
452.3713	3
453.2652	5
453.5648	4
454.1319	4
454.5725	2
455.3848	3
455.7774	2
456.4343	2
456.8606	2
457.3205	4
457.8301	1
458.3414	3
459.1684	3
459.6075	1
460.3336	4
461.4125	3
462.5491	3
463.3636	4
463.9023	2
464.3898	2
465.2492	4
465.9353	3
466.4568	1
467.0342	2
467.5077	3
468.5955	5
469.1299	3
469.4706	4
470.9875	10
471.9812	2
472.2868	2
472.6645	1
473.0582	2
473.4487	2
474.4026	3
475.3277	6
475.9264	3
476.317	8
476.7524	1
477.3607	5
478.2332	4
478.7472	2
479.274	6
479.591	3
480.4108	2
481.3957	4
482.2621	5
483.3415	10
484.0175	8
484.6454	5
485.4991	5
486.4955	4
488.2899	4
489.2193	2
489.5205	4
490.3009	2
491.2945	6
491.7496	6
492.3234	9
492.8972	3
493.4292	6
494.3656	4
494.7546	2
495.4382	7
496.2066	4
496.5349	3
497.369	10
498.4082	10
499.0439	3
499.7853	3
500.3842	2
501.2587	4
503.0013	8
503.6981	4
504.3388	6
504.813	4
505.3433	5
506.3477	31
507.3283	4
508.0172	5
508.8601	3
509.4418	10
511.3873	14
512.3986	28
513.3586	14
514.3797	2
515.0177	3
515.3912	2
515.7407	2
516.6849	1
517.4449	4
518.3828	20
519.3785	21
520.4413	3
520.8351	1
521.3762	6
522.0485	1
522.5527	2
523.3836	8
524.3858	6
525.5226	9
526.2831	7
527.4585	15
528.7572	6
529.4955	6
530.2675	4
531.1019	3
531.765	2
532.3353	4
532.9504	2
533.7946	5
534.3024	3
536.0391	3
536.438	5
537.9505	6
539.3766	41
540.4055	19
541.4007	9
542.2789	10
542.8704	1
543.2855	4
543.4858	2
544.143	2
544.7329	3
545.2555	2
546.0522	4
546.5635	4
547.2722	5
547.6104	2
547.8894	2
548.5644	3
549.3099	5
549.8326	2
550.2527	3
551.0031	3
551.4265	4
552.5891	7
553.4214	11
555.3909	37
557.0076	16
559.4058	19
561.8796	22
565.1554	188
566.3184	10
566.8975	6
567.5393	10
568.4692	14
569.4634	10
570.7039	14
580.5578	532
581.6025	84
583.5618	844
598.4747	999
601.3997	194
602.5118	85
603.4551	44

NAME: Halocynthiaxanthin acetate; FAB-EBEB; MS2; m/z
PRECURSORMZ: 640.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=1C)C(CC(C1C#CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC(C3(C)C)(O2)C(C)2CC(O)C3)C)(C)C)OC(C)=O
INCHI: InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1
INCHIKEY: InChIKey=ZXBKJGIDFYDFMF-KCMHMNNUSA-N
COLLISIONENERGY: 3
FORMULA: C42H56O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000061;
Comment: PrecursorMz=640.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 612
14.0098	1
15.0226	7
25.0028	1
26.0066	5
27.0165	38
28.0209	4
29.0238	31
31.0049	5
36.9997	4
37.9994	12
39.0127	98
40.018	13
41.0271	200
42.0096	8
43.0092	808
44.0082	5
45.0147	8
46.9965	1
49.0041	2
50.0011	27
51.0093	67
52.015	22
53.0241	121
54.0378	6
55.0395	228
56.0404	5
57.0529	97
58.0527	3
59.0395	25
61.0221	8
62.0138	23
63.0183	65
64.0213	13
65.0273	104
66.0323	21
67.0402	186
68.0441	7
69.0399	271
70.0193	7
71.0308	91
72.0107	1
72.6886	1
73.0364	3
73.9973	27
75.0136	32
76.017	20
77.0236	276
78.0308	57
79.037	200
80.0283	17
81.0506	182
82.0282	11
83.0622	632
84.0414	6
85.0615	192
86.0093	15
87.0221	70
88.0177	10
89.0345	50
90.0296	13
91.0387	557
92.0489	44
93.0601	312
94.0535	21
94.5017	1
95.0608	267
96.0487	15
96.5074	1
97.0468	54
98.0193	13
98.5693	1
99.0364	32
100.0631	4
101.0567	23
102.0376	44
103.0485	122
104.0482	48
105.0617	645
106.0654	46
107.0754	243
108.0531	23
109.0908	999
110.0591	14
111.0655	111
112.0333	7
113.0418	53
114.0294	22
115.0428	441
116.0489	138
117.0536	287
118.0523	59
119.0618	671
120.0546	36
121.0657	238
122.0402	22
122.5433	2
123.0605	65
124.0242	6
125.0566	35
126.0261	39
127.0492	264
128.0307	529
129.0351	527
130.0393	165
131.0479	348
132.0455	55
133.0507	246
134.0478	19
135.0555	312
136.0318	16
137.0498	95
138.027	15
139.0209	121
140.0648	32
141.0289	482
142.0348	361
143.0418	519
144.0389	132
145.0545	339
146.0444	53
147.0386	345
148.0496	23
149.0537	70
150.0242	30
151.0526	117
152.0377	262
153.0428	311
154.0616	141
155.0623	475
156.0672	245
157.0731	439
158.0704	93
159.0686	235
160.0694	34
161.0758	130
162.0927	16
163.0722	80
164.0829	47
165.0673	551
166.0766	176
167.0851	341
168.0928	132
169.1014	366
170.1109	114
171.1147	266
172.1049	57
173.1216	280
174.116	21
175.1151	43
176.0844	67
177.1043	77
178.0863	354
179.0932	472
180.1008	193
181.1027	378
182.1038	125
183.1104	282
184.1225	65
185.103	116
186.1036	32
187.0967	66
188.084	23
189.0769	214
190.0915	82
191.0824	257
192.0853	236
193.0921	433
194.1029	173
195.1028	346
196.1066	94
197.1111	196
198.0965	54
199.1202	199
200.0855	45
201.1022	50
202.0752	230
203.0766	238
204.077	99
205.0911	274
205.6098	110
206.0893	208
207.0996	374
208.112	134
209.1103	231
210.1057	61
211.1017	167
212.1115	25
213.097	91
214.111	29
215.086	270
216.0945	133
217.0985	254
218.1097	128
219.1097	298
220.1335	146
221.1378	266
222.1411	78
223.1464	174
224.1389	40
225.1436	66
226.1171	85
227.1326	82
228.132	108
229.1285	236
230.142	112
231.1444	287
232.1538	135
233.1604	291
234.1757	106
235.1765	180
236.1777	43
237.1826	130
238.1862	44
239.1609	164
240.1328	46
241.1433	109
242.1526	72
243.1606	190
244.1606	99
245.1711	241
246.167	127
247.1782	242
248.1815	72
249.1885	170
250.1658	51
251.202	100
252.1549	81
253.15	107
254.1522	47
255.1513	108
256.1642	67
257.1658	141
258.1761	72
259.175	192
260.1859	80
261.1872	211
262.1938	44
263.1941	167
264.183	48
265.1816	93
266.16	49
267.1656	81
268.1514	43
269.1644	106
270.1693	55
271.1796	124
272.1767	50
273.1859	119
274.192	46
275.2002	113
276.1817	54
277.1955	82
278.1523	23
279.1549	60
280.1443	34
281.1745	76
282.1797	42
283.1851	102
284.178	46
285.1892	102
286.1822	32
287.1855	94
288.2263	27
289.2083	91
290.1872	26
291.1866	40
292.1744	19
293.1541	47
294.1762	25
295.1817	68
296.1841	33
297.1851	90
298.2015	38
299.1996	95
300.203	26
301.2127	62
302.2138	20
303.1848	49
304.2101	14
305.1933	37
306.192	22
307.1707	44
308.1851	23
309.1795	55
310.1724	29
311.1943	72
312.1792	27
313.1863	79
314.1767	21
315.2114	105
316.2091	19
316.6435	4
317.2239	36
318.1949	10
319.1796	26
320.1424	13
321.1751	36
322.1996	18
323.1868	49
324.1947	19
325.1943	55
326.1941	19
327.2077	54
328.196	19
329.2151	42
330.2344	19
331.2267	20
332.2005	6
333.1932	19
334.2015	10
335.2184	28
336.2134	17
337.1881	51
338.2057	19
339.2047	44
340.2055	16
341.2305	41
342.2488	13
343.2451	22
344.2433	6
345.2246	9
346.1992	4
347.2153	14
348.2469	5
349.2088	22
350.2135	11
351.2337	43
352.2489	15
353.2388	56
354.2681	10
355.2566	30
356.2828	14
357.2631	11
358.2862	3
359.2822	7
360.2186	2
361.2388	7
362.2575	5
363.2456	17
364.2424	10
365.2497	31
366.3033	12
367.2886	47
368.2826	22
369.2853	21
370.2318	4
371.2982	7
372.3356	4
372.5736	2
373.2688	5
373.7705	2
374.4144	2
375.2778	16
376.303	4
377.2481	9
378.2787	5
379.2942	27
380.2909	8
381.2964	41
382.3396	17
383.3112	36
384.2931	7
385.265	8
386.3687	3
387.3134	4
388.3045	4
389.3197	11
390.2727	3
391.2719	8
392.2711	3
393.2672	17
394.2599	9
395.2801	47
396.3004	10
397.3398	12
398.3484	5
399.311	43
400.2788	4
401.269	7
402.3467	4
403.2737	4
403.8102	1
404.2883	2
405.3099	5
407.3002	8
408.3633	4
409.2911	31
410.2635	8
411.3013	46
412.3409	4
413.3	6
414.2661	4
415.2871	7
415.814	1
416.3152	2
417.2456	3
418.2018	1
419.2852	3
420.3996	2
421.3579	3
422.306	2
423.3108	4
424.2716	5
425.3201	16
426.3086	8
426.7634	1
427.3418	11
428.2808	2
429.2439	3
430.3462	4
431.1961	3
431.7456	1
432.2162	1
433.3137	4
433.7379	1
434.3769	3
435.3217	4
435.9798	1
436.3749	2
437.3818	4
438.2805	2
439.2378	3
439.6279	1
440.2398	2
441.2912	7
442.3212	10
443.3186	32
444.2733	7
444.6716	2
445.3379	4
446.3116	1
447.3867	3
447.7457	1
448.4551	1
449.29	3
450.1163	2
450.5854	1
451.3534	2
452.3913	2
453.2866	3
454.2662	2
455.2992	9
455.7977	2
456.365	3
457.338	27
458.4075	5
459.3257	37
460.3351	13
461.2827	2
461.5716	1
462.3026	2
463.3347	3
463.6891	1
464.3376	2
465.3045	4
465.7708	1
466.2319	2
467.3159	3
468.2125	3
469.2916	11
470.3123	11
471.3554	40
472.3384	5
472.7068	2
473.306	4
474.3839	5
475.3688	3
475.8665	1
476.5244	1
477.3372	2
478.1886	2
478.6851	1
479.4566	5
480.4275	2
481.3744	3
481.7869	2
482.4245	1
483.4008	5
484.3445	10
485.3691	11
486.4144	3
487.3841	5
488.3935	10
489.6265	1
490.2404	1
491.3205	3
492.3938	2
493.3675	3
494.3979	4
495.3976	5
496.4161	3
497.3522	2
498.3676	3
498.7978	1
499.407	2
500.4466	3
501.426	3
502.0302	1
502.4812	2
503.0011	1
503.509	1
504.2958	2
504.8175	2
505.4098	2
506.0796	2
506.4274	1
507.3478	3
508.5086	1
509.3822	8
510.4468	2
511.3911	3
512.3286	2
513.371	7
514.1744	2
514.9469	1
516.1306	2
516.9119	2
517.361	2
518.0768	2
518.6447	3
519.3865	4
520.1214	3
521.383	3
522.235	3
523.2886	4
523.7792	1
524.3852	4
525.3597	4
526.2344	3
527.5499	3
529.8231	7
531.4594	5
531.902	3
533.0337	3
534.3723	5
535.2858	6
536.5224	2
537.4133	5
538.2459	4
538.6639	2
539.3984	10
540.3756	4
541.3752	6
542.1581	3
543.2145	3
545.0851	8
547.4102	16
548.4326	15
550.92	39
552.5917	20
554.446	22
555.3242	15
556.8586	7
557.699	5
559.3903	4
560.379	13
561.4091	12
565.4283	176
569.6122	20
572.1647	11
574.2228	8
575.3003	5
576.0485	4
576.695	3
579.4761	47
580.4693	267
581.4819	105
582.3272	6
583.3264	4
584.4396	2
584.7975	1
585.6412	1
586.9241	1
587.4584	1
588.0289	1
588.7051	1
589.6077	1
590.4049	1
590.9531	1
591.5618	1
592.5131	1
593.6321	2
594.336	2
594.8999	2
595.6402	3
596.5829	26
597.6071	80
598.6191	29
599.6295	2
600.2073	1
601.2091	2
602.1711	1
602.8945	1
603.4655	1
604.4017	2
605.4002	1
605.7723	1
606.6571	2
607.5797	8
608.9318	1
609.6542	2
610.6042	8
611.1725	1
611.6365	2
612.6329	3
613.7765	2
617.5092	5
622.5715	90
623.5392	20
625.4816	150
640.4032	999
644.5637	62

NAME: Heteroxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)CC(O)C2)O)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
INCHIKEY: InChIKey=ZEXQVPRPMQVOFT-DGDOQUKGSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000062; CAS 29488-00-4; NIKKAJI J2.405.062I;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 556
14.0298	1
15.037	5
26.0382	4
27.0426	35
28.0477	3
29.0508	40
31.0375	6
34.5751	1
37.013	3
38.0327	8
39.0424	66
40.0521	7
41.0535	146
41.3978	1
42.0474	7
43.03	473
44.0333	4
45.0428	8
47.0113	2
49.0148	1
50.0267	16
51.0307	38
52.0395	12
53.0386	63
54.0481	4
55.044	175
56.0366	6
57.0573	104
58.0491	4
59.0445	35
61.0259	10
62.026	12
63.0295	41
64.0236	8
65.0369	64
66.0543	11
67.0443	110
68.0509	6
69.0371	210
70.0218	15
70.4886	1
71.0331	82
72.0262	1
73.0254	6
74.0188	16
75.0221	25
76.0274	15
77.0293	235
77.5701	2
78.0357	45
79.0426	211
80.042	35
81.0443	263
81.5293	1
82.0282	13
83.0562	405
84.0671	7
85.0406	270
86.022	14
87.0221	124
88.0179	12
89.0596	42
90.0294	15
91.0544	567
91.6707	1
92.0561	50
93.0615	325
93.6314	1
94.061	24
94.4485	1
95.0653	236
96.0465	23
97.0587	78
98.0442	20
99.0399	35
100.064	3
101.0556	18
102.0547	46
103.0669	132
104.0671	55
105.0719	698
106.0759	64
107.0831	332
107.586	3
108.0751	31
109.0812	213
110.0721	13
110.5316	2
111.0718	88
112.0845	8
113.0677	75
114.0554	20
115.0617	398
116.0582	131
117.0663	331
118.0644	64
119.0727	663
120.0682	60
121.0766	286
122.0721	33
123.0662	179
123.5522	2
124.0674	12
125.07	245
126.0566	39
127.0561	182
128.057	477
129.0577	544
130.0612	194
131.0688	465
132.0704	93
133.0762	373
134.073	36
135.074	147
136.0615	22
137.0604	66
138.0562	16
139.0663	125
140.082	33
141.0591	437
142.0608	355
143.0695	612
144.0719	175
145.0798	581
146.0784	59
147.0884	263
147.596	5
148.0713	26
149.0892	79
150.077	26
151.0746	92
152.0792	235
153.0802	288
154.0837	131
155.0896	489
156.0979	272
157.0996	578
158.1008	136
159.1058	318
160.1177	55
161.105	107
162.1246	17
163.1076	65
164.1139	46
165.1	507
166.1064	170
167.1166	362
168.1202	149
169.129	428
170.1356	148
171.1419	334
172.1319	61
173.1468	187
174.1322	29
175.1319	81
176.1143	67
177.1411	73
178.1067	304
179.1092	444
180.12	191
181.1179	472
182.1225	152
183.1293	382
184.1246	93
185.1251	167
186.1202	36
187.1174	76
188.1366	32
189.1076	196
190.1082	77
191.1155	290
192.1051	201
193.1045	430
194.1136	204
195.1127	435
196.1306	120
197.1247	289
198.1346	47
199.1313	112
200.1086	37
201.111	77
202.0971	185
203.1052	208
204.1138	86
205.1061	247
206.1158	183
207.1229	388
208.1337	158
209.1295	319
210.1351	73
211.1428	145
212.1077	29
213.1287	81
214.1347	26
215.1087	209
216.1281	108
217.1294	228
218.1388	95
219.1411	266
220.1515	132
221.1561	344
222.1644	88
223.1684	179
224.1651	43
225.1715	106
226.1551	82
227.1577	84
228.1561	84
229.155	179
230.1666	93
231.1678	212
232.1664	107
233.1858	321
234.206	100
235.1954	195
236.2087	50
237.1942	113
238.2129	28
239.1712	111
240.1875	42
241.1731	93
242.173	63
243.1717	170
244.1661	87
245.189	221
246.1873	115
247.1937	218
248.2021	67
249.2108	145
250.2104	37
251.1917	69
252.1732	55
253.1771	97
254.1985	46
255.1983	127
256.1921	66
257.202	162
258.2106	76
259.2053	163
260.2236	60
261.2171	153
262.2282	37
263.2177	95
264.2357	28
265.2053	76
266.1987	47
267.2098	112
268.2117	48
269.2108	125
270.218	60
271.2193	116
272.2098	48
273.2273	123
274.2247	45
275.2381	92
276.2014	29
277.2374	62
278.22	21
279.22	73
280.2345	34
281.2397	117
282.2626	49
283.2353	101
284.2445	41
285.2461	107
286.2684	50
287.2453	78
288.3029	22
289.255	60
290.2421	16
291.2452	52
292.2343	17
293.2505	62
294.2286	34
295.2581	80
296.2642	27
297.2436	71
298.2406	32
299.2537	93
300.2686	28
301.249	61
302.2437	18
302.6519	5
303.2546	36
304.2673	12
305.2564	32
306.2379	16
307.2607	55
308.2521	25
309.2421	40
310.2498	23
311.2497	58
312.2657	34
313.2518	58
314.2191	12
315.2595	53
316.2812	13
317.2602	46
318.2505	12
319.252	47
320.2602	15
321.2638	34
322.2787	18
323.2827	34
324.2647	17
325.2548	46
326.2641	15
327.2784	40
328.2564	13
329.2679	41
330.2812	9
331.301	51
332.2972	14
333.2729	68
334.2949	25
335.3123	48
336.3219	16
337.276	24
338.2874	8
338.5847	3
339.2939	25
340.2433	10
341.2852	29
341.7163	2
342.3813	9
343.2979	29
344.3228	12
345.3016	46
346.2903	26
347.2902	70
348.3158	21
349.3128	111
350.2957	10
351.2916	20
352.3322	9
353.3028	22
354.2959	4
355.3354	21
356.3383	7
357.3207	20
358.3496	13
359.3147	39
360.3072	25
361.3348	31
362.3452	17
363.33	10
364.3039	5
365.3163	20
366.4096	7
367.3367	11
368.3214	6
369.3109	14
370.3836	4
371.3495	23
372.3443	10
373.3424	30
374.3503	22
375.3231	18
376.3408	7
377.3203	8
378.4134	4
379.3468	12
380.3795	5
381.371	17
382.3818	5
383.3672	21
384.316	7
385.3687	21
386.3497	10
387.326	6
387.8613	1
388.4191	2
389.3237	4
389.8496	2
390.3516	2
391.3156	7
392.3853	3
393.3719	7
393.631	3
394.3411	5
395.3839	13
396.4109	10
397.3485	20
398.3405	8
399.3775	43
400.349	14
401.3574	34
402.3835	5
403.3394	5
403.8966	2
404.433	4
405.4195	5
406.4653	3
407.3527	4
408.3299	3
409.437	7
410.4192	5
411.4336	17
412.4	14
413.377	31
414.3798	46
415.4019	17
416.4753	4
417.3777	5
418.349	2
419.4211	6
420.4134	2
421.393	5
422.2174	2
423.3701	7
424.39	4
425.41	8
426.3949	34
427.3831	20
428.4114	39
429.4046	15
430.4712	3
431.2617	4
432.3517	3
432.8543	2
433.4242	3
433.938	1
434.3943	2
434.8633	1
435.4157	6
436.3988	4
437.4012	11
438.3397	4
438.6824	1
439.3999	17
440.4315	4
441.391	24
442.4099	10
443.4402	6
443.8135	2
444.4288	3
445.0794	2
445.4929	2
446.3407	3
447.3361	6
448.277	2
448.806	2
449.412	6
449.7262	3
450.4076	4
451.376	6
452.4039	4
453.3597	7
454.4118	8
455.3742	13
456.4168	18
457.3858	49
458.4286	4
459.4411	7
459.6978	3
460.3686	4
461.3957	6
462.3987	8
463.4725	6
463.9171	3
464.5368	3
465.4647	6
466.3932	5
467.4159	8
468.4851	6
469.4182	16
470.3785	7
470.7569	3
473.0869	23
473.9689	10
475.4461	9
476.4727	4
477.4994	7
479.1567	8
480.3858	8
481.4352	14
482.4719	12
483.4574	18
484.4589	10
485.4012	9
486.4125	10
487.4447	8
488.4787	13
490.4746	13
492.2331	6
493.5726	9
495.4529	14
496.4026	10
497.4757	25
498.4383	72
499.4298	18
500.407	25
501.3665	4
502.4738	10
503.2072	2
503.801	1
504.4446	2
506.1524	6
508.4319	68
509.4337	7
510.6781	5
511.5211	8
513.1462	10
514.4952	4
515.4622	10
516.2476	2
516.6765	2
517.6949	2
518.4692	2
518.8403	2
519.4058	2
519.7014	2
520.3826	4
521.5299	5
522.5397	3
523.5158	9
524.4503	8
525.4714	9
526.4702	11
527.5299	9
529.3674	4
530.1227	3
531.5322	4
533.2482	4
535.4874	5
537.446	6
539.1819	6
541.4554	33
542.4375	21
543.4308	26
544.3247	6
545.6777	4
546.5187	4
547.2057	3
548.5508	3
549.4899	27
550.5093	2
551.4277	5
551.7697	2
552.4841	7
553.4282	7
554.5121	10
556.4745	16
557.8733	13
564.4335	97
565.4634	20
567.4861	208
568.5544	12
570.0559	5
571.572	6
581.5372	156
582.5742	999
583.5373	71
585.4717	622
600.3054	999
604.6089	89

NAME: 6-Epiheteroxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)CC(O)C2)O)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
INCHIKEY: InChIKey=ZEXQVPRPMQVOFT-GHIQLMQGSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000063; CAS 64023-28-5; NIKKAJI J2.236.913J;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1772
12.9574	1
13.9765	3
14.9751	13
22.9399	4
24.9488	4
25.9579	13
26.968	51
27.9751	6
28.9721	83
29.9867	1
30.9628	20
35.9073	3
36.9532	5
37.9431	26
38.4281	3
38.9637	152
39.7294	1
39.9624	17
40.8073	1
40.9763	302
41.9751	16
42.9601	999
43.962	8
44.9697	18
46.943	4
48.9073	2
48.9805	1
49.957	42
50.1998	2
50.9536	104
51.6964	1
51.963	50
52.9707	150
53.3626	2
53.9383	10
54.9759	375
55.9828	17
56.99	178
57.6962	1
57.9626	16
58.1903	1
58.9741	67
59.9239	4
59.9982	1
60.9492	17
61.9522	34
62.9535	91
63.3121	1
63.464	3
63.5417	2
63.9688	22
64.9657	113
65.3187	3
65.9621	20
66.97	176
67.9657	16
68.9664	278
69.472	4
69.9697	27
70.6559	2
70.9524	138
71.9524	2
72.9274	9
73.9149	27
74.3255	1
74.9445	57
75.5324	3
75.944	19
76.1792	4
76.4488	1
76.5739	1
76.9491	343
77.1968	2
77.3649	3
77.9561	98
78.3554	1
78.5793	4
78.9609	292
79.2358	1
79.5371	1
79.9777	41
80.2152	3
80.976	353
81.4891	3
81.9178	13
82.9866	438
83.1966	2
83.9741	8
84.1099	3
84.2125	1
84.6891	1
84.9631	273
85.5667	2
85.6855	2
85.9486	12
86.3843	2
86.9525	177
87.4734	4
87.9333	11
88.2181	1
88.4836	1
88.6338	4
88.9466	49
89.2284	7
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411.5819	5
412.0706	3
412.3429	9
412.5898	4
412.7114	4
412.8939	7
413.0589	10
413.3011	26
413.4991	6
414.2865	26
414.5359	11
414.7557	4
415.2177	13
415.3653	6
415.567	4
415.9199	5
416.3567	3
416.6532	1
417.1797	5
417.3807	2
418.057	4
419.0364	3
419.1463	4
419.2924	7
419.5153	4
420.204	8
420.3559	3
420.4615	4
421.1677	4
421.3855	4
422.3088	4
423.0483	5
423.2951	2
423.45	4
423.5767	2
424.0587	7
424.2664	4
424.6971	3
425.3116	16
425.4636	1
425.7929	5
426.0869	13
426.3308	18
426.5067	10
426.7521	5
426.8607	3
427.2444	14
427.4689	13
427.6723	3
428.3167	16
428.6288	6
429.1958	12
429.471	4
430.1119	4
430.5211	6
431.2029	2
431.4704	3
432.0459	9
432.3561	7
432.4747	1
433.4329	3
434.1264	4
434.3687	4
434.6891	5
434.8605	4
435.2142	4
435.3632	7
435.5592	6
436.2602	5
436.4953	5
437.1413	6
437.3011	5
437.5045	9
437.6151	4
437.961	3
438.2561	3
438.6968	4
438.9052	2
439.1063	6
439.3654	14
439.7156	6
439.9522	4
440.2728	4
440.466	3
440.6252	5
440.8097	4
441.2997	32
441.6152	7
441.8367	4
442.0408	5
442.3108	4
443.0476	6
443.846	3
444.0437	4
444.3998	11
445.0109	7
445.2701	4
445.5147	1
445.8065	5
446.2381	17
447.2163	57
447.8231	3
448.1599	3
448.3568	8
448.9297	4
449.1629	4
449.3193	6
449.822	3
450.2066	5
450.3145	3
450.413	4
451.0541	2
451.3257	3
452.1103	4
452.329	7
453.1021	5
453.281	7
453.7722	1
454.0563	7
454.27	2
454.4207	7
454.52	4
454.8975	5
455.2758	10
455.4214	5
455.5895	3
455.7156	2
455.8482	2
456.0606	7
456.236	15
456.3534	7
456.5773	6
456.9839	3
457.3064	27
457.5021	15
458.1319	4
458.3842	5
458.5509	4
458.8082	3
458.9075	4
459.1525	4
459.2866	5
459.3693	3
460.0347	6
460.3987	4
460.5777	5
460.7343	1
460.9823	2
461.1331	4
461.2875	3
461.4398	9
462.2061	5
462.3932	7
462.4838	4
462.6753	3
463.3859	5
463.7035	4
464.3351	4
464.6506	5
464.8631	1
465.0429	4
465.2373	4
465.4186	10
465.5797	4
466.2684	1
466.432	4
466.7968	1
467.0907	7
467.3028	6
467.6538	3
469.059	7
469.1748	5
469.2971	7
469.7902	7
470.1522	7
470.5156	5
470.6481	4
470.9327	4
471.0898	7
471.3215	7
471.7552	4
472.0188	3
472.134	7
472.3121	10
472.5098	6
472.8016	12
473.1195	11
473.3325	15
473.6352	13
473.8488	8
474.0444	4
474.3319	4
474.4644	4
474.7505	4
475.2959	4
475.406	3
475.8464	4
476.0449	4
476.1869	5
476.7106	4
476.9902	4
477.1735	4
477.2807	4
477.3778	3
477.5574	4
478.0848	4
478.1645	2
478.4384	7
478.7912	6
479.0136	4
479.2332	7
479.3882	7
479.6288	4
479.9077	1
480.2976	4
480.5208	5
480.862	3
481.2946	8
482.2708	3
482.3708	5
482.9499	4
483.213	6
483.3905	2
483.663	9
483.8109	3
484.0182	4
484.1754	5
484.3951	7
484.785	7
484.9518	9
485.162	9
485.3395	8
485.557	2
486.2725	10
486.5262	4
486.7096	4
486.9735	6
487.1272	8
487.3636	10
487.6238	7
488.2908	8
488.4532	11
489.1913	2
489.2936	5
489.443	4
489.8389	3
489.9571	1
490.1978	6
490.5089	3
491.3036	6
491.4066	7
491.5995	4
491.6888	3
491.9244	5
492.4662	5
492.6823	1
493.0399	8
493.3967	7
494.1834	4
494.3138	5
494.9607	7
495.0803	6
495.3099	12
495.4961	8
495.9359	5
496.2416	3
496.4973	7
496.622	3
496.9299	4
497.3422	7
497.4617	3
497.666	4
497.8407	2
497.9595	5
498.3493	36
498.5812	11
498.8827	8
499.0841	14
499.2964	12
499.479	4
500.2603	17
500.4146	7
500.8589	4
501.3271	5
501.4169	5
501.5206	2
502.1866	13
502.2888	4
502.4164	14
502.5382	5
503.4928	8
503.8023	5
504.1242	1
504.3996	4
504.6613	1
504.7969	1
505.5131	4
505.682	4
505.7843	4
506.0076	2
506.1787	3
506.315	2
506.5187	6
506.7297	4
507.0596	4
507.3518	10
507.5802	7
507.797	5
507.913	2
508.393	39
508.6308	13
509.208	8
509.514	4
510.0275	6
510.1689	4
510.8926	4
511.2792	7
511.4257	6
512.3947	5
512.5796	3
512.8618	6
513.2448	7
513.3484	5
513.4797	9
513.8424	6
514.0912	9
514.1985	5
514.3582	3
514.4728	1
515.2098	2
515.3846	5
515.5152	4
516.0861	6
517.0895	2
517.3623	4
517.4551	5
518.8011	4
518.9084	3
519.399	4
520.3401	15
520.5564	16
520.7495	5
520.8793	5
521.1141	3
521.2321	4
521.5015	6
521.9779	4
522.2675	2
523.2357	1
523.4739	4
523.6224	3
523.7861	5
524.3654	4
524.519	4
524.6609	4
524.9955	3
525.2374	8
525.3272	7
525.5018	2
526.058	4
526.2659	8
526.557	9
526.7026	5
527.143	5
527.2864	4
527.4725	9
527.5725	4
527.8753	1
528.0375	7
528.2266	5
528.3896	4
528.6062	2
528.7431	3
528.8822	4
528.9938	5
529.1227	2
529.2676	4
529.566	4
529.7399	4
529.9283	5
530.029	4
530.9084	6
531.1751	3
531.733	4
532.243	4
532.4626	2
532.5916	4
533.0328	4
533.3336	2
533.7495	3
534.0197	4
534.1487	1
534.4139	4
534.527	3
534.6763	5
534.9379	3
535.1495	5
535.556	4
535.6495	2
535.9923	3
536.3786	2
536.48	1
536.7308	4
537.3454	6
537.4708	4
537.6223	4
537.7237	2
537.9636	2
538.2021	4
538.4348	8
538.9762	7
539.1574	4
539.2973	9
539.4756	4
539.8533	4
539.9801	6
540.0743	3
540.3969	10
540.6485	4
541.0247	10
541.4611	18
541.841	4
542.0918	9
542.2513	12
542.334	6
542.5377	12
543.2098	13
543.42	5
543.5534	6
543.6774	1
543.9109	4
544.2125	4
544.4329	5
544.5315	4
544.6221	4
544.8056	5
545.0782	7
545.2646	4
545.6307	3
545.9636	4
546.4893	3
546.8207	4
547.2384	4
547.7758	2
548.1166	4
548.7004	4
548.9042	3
549.079	5
549.248	11
549.4946	15
550.2184	4
550.4462	3
550.7515	3
550.9445	5
551.2258	4
551.3593	6
551.4863	4
551.7858	5
552.3371	7
552.4684	3
552.6019	4
552.7912	2
553.1053	5
553.2359	5
553.3998	11
553.5601	10
553.8315	4
554.0593	7
554.4416	5
554.6063	8
554.7397	4
555.051	6
555.2004	2
555.3194	4
555.5537	7
555.8367	8
556.1174	9
556.301	12
556.4541	12
556.8162	9
557.0868	11
557.2515	8
557.5178	7
557.6861	4
557.8225	5
558.1592	6
558.2862	4
558.5997	8
559.0517	8
559.1714	4
559.3035	16
559.5713	7
559.9022	5
560.3754	11
560.5212	9
560.8528	5
560.9356	4
561.1257	7
561.4327	8
561.6874	8
561.9269	10
562.0648	8
562.2753	9
562.4633	10
562.5518	4
562.7507	8
562.8871	11
563.0446	6
563.2812	9
563.5571	13
563.9526	10
564.1108	13
564.5224	24
564.6298	10
564.8389	7
565.0798	12
565.3528	5
565.6278	22
565.7292	7
565.8624	8
566.1449	4
566.3817	12
566.5316	14
566.7489	7
567.4341	49
567.839	6
568.0548	5
568.2228	9
568.4177	7
568.7161	5
568.9291	9
569.221	8
569.368	9
569.4825	7
569.6042	9
569.8773	8
570.1156	4
570.3633	12
570.6046	9
570.764	4
570.8878	3
571.0697	10
571.2645	8
571.4565	10
571.6934	10
571.9658	8
572.3114	16
572.5352	16
572.8257	15
573.0475	9
573.2525	16
573.3996	13
573.535	8
573.6793	14
573.8807	19
574.2357	16
574.4632	21
574.6689	23
574.9001	17
575.1131	23
575.5095	28
575.8399	23
576.2036	34
576.4014	26
576.7355	34
576.9899	24
577.3036	26
577.5333	37
577.7826	41
578.4508	44
579.3502	49
581.4838	115
582.5073	702
583.496	57
583.783	51
584.4478	74
585.467	397
585.9766	42
586.2231	37
586.7103	32
587.0322	25
587.2845	19
587.6093	13
587.8528	21
588.0646	21
588.29	11
588.8186	23
589.1108	37
589.432	18
589.6227	28
590.2177	30
590.6385	24
590.9472	24
591.3058	20
591.5666	30
591.8766	24
592.3954	29
592.6758	34
592.9149	38
593.3547	46
593.751	34
593.9705	38
595.6935	69
600.4627	999
601.2114	808
602.0029	409
602.7806	187
604.0027	94
604.6979	54
605.0814	47
605.7229	28
606.1956	18
606.6907	18
606.827	17
607.0923	9
607.3294	15
607.465	5
607.6513	16
607.8521	10
608.0928	9
608.2929	9
608.4372	8
608.6663	1
608.7802	3
608.9744	6
609.2311	4
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609.9445	5
610.3615	4
610.5819	2
611.0706	3
611.2004	4
611.3904	4

NAME: Ipomoeaxanthin C; FAB-EBEB; MS2; m/z
PRECURSORMZ: 586.44
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C=CC=C(C)C(C=3)OC(C32)(CCCC(C)(C)2)C)=CC=CC=C(C)C=CC=C(C)C=CC(C1(C)O)(C(CCC1)(C)C)O
INCHI: InChI=1S/C40H58O3/c1-30(19-13-20-32(3)23-28-40(42)37(7,8)25-16-27-39(40,10)41)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)43-34/h11-14,17-23,28-29,34,41-42H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22+/t34?,38-,39-,40+/m1/s1
INCHIKEY: InChIKey=ZORQKKBTVVCHRR-FOTQGIOVSA-N
COLLISIONENERGY: 3
FORMULA: C40H58O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000064; NIKKAJI J2.484.867A;
Comment: PrecursorMz=586.44, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1526
12.9707	1
13.9742	1
14.9807	6
22.9319	1
24.9524	1
25.9563	3
26.9673	33
27.3926	1
27.9735	4
28.9819	26
29.9816	1
30.9652	2
31.9587	1
36.9479	3
37.9601	11
38.9595	74
39.968	16
40.9775	167
41.9805	7
42.9588	482
43.9603	5
44.9741	11
48.8897	1
49.9604	18
50.9569	41
51.9651	19
52.9709	75
53.9899	7
54.9773	216
55.9909	10
56.9857	31
57.9691	11
58.9818	14
60.9795	3
61.9567	9
62.4348	1
62.7849	2
62.9602	29
63.6782	1
63.9674	7
64.9687	55
65.9729	13
66.9783	95
67.9847	7
68.9875	514
69.9751	12
70.9691	128
71.3004	1
71.5132	1
71.9654	3
72.9883	8
73.9571	7
74.9506	12
75.1328	1
75.4904	1
75.5822	1
75.9474	8
76.5369	2
76.6719	3
76.956	144
77.1899	1
77.5315	1
77.6622	1
77.9649	38
78.1458	2
78.3687	2
78.5038	1
78.9697	167
79.9746	48
80.1217	1
80.3215	1
80.531	1
80.9795	190
81.275	1
81.9682	10
82.1029	1
82.9858	72
83.5278	1
83.9842	5
84.9738	33
85.981	4
86.9643	7
87.9585	3
88.9509	17
89.2217	2
89.3742	1
89.4975	1
89.6331	2
89.6975	1
89.9658	6
90.2762	2
90.5107	1
90.9691	270
91.1942	2
91.403	1
91.4976	1
91.9705	34
92.4188	2
92.9804	279
93.2764	2
93.7334	1
93.9925	25
94.3273	1
94.5277	2
94.9834	272
95.3453	1
95.6021	1
95.9793	16
96.1779	1
96.9928	25
97.4973	1
97.9998	10
98.9903	7
100.017	2
100.9461	4
101.4671	1
101.6617	1
101.9637	13
102.2534	1
102.422	1
102.5444	1
102.6869	1
102.9857	47
103.4086	1
103.5783	1
103.6835	1
103.996	26
104.2084	1
104.3294	1
104.5376	1
104.9962	339
105.3975	2
105.9977	40
106.5733	3
106.7106	1
107.0097	202
107.2334	1
107.3443	1
107.4695	2
107.994	47
108.502	2
109.0174	423
109.4184	1
110.0053	17
110.3129	1
111.0113	37
111.9874	3
112.5317	4
112.9941	11
113.1946	1
113.4943	1
113.9262	6
114.2218	2
114.3483	2
114.5334	3
114.966	108
115.2321	2
115.4703	2
115.5977	1
115.9827	49
116.3908	3
116.9823	127
117.3617	3
117.4294	1
117.5374	1
117.9816	32
118.423	1
118.5804	1
118.9792	267
119.2962	1
119.4128	2
119.6737	2
119.9834	49
120.1726	2
120.2829	1
120.4382	1
120.5819	3
120.9838	196
121.2382	2
121.3988	1
121.5139	1
121.9729	49
122.4103	1
122.9852	142
123.2448	1
123.3511	1
123.77	1
123.9912	14
124.6912	1
124.9753	24
125.6078	1
125.9549	11
126.2854	3
126.4536	2
126.9837	115
127.3522	2
127.5012	3
127.9548	135
128.2278	1
128.342	1
128.9532	145
129.2564	1
129.5032	2
129.9651	65
130.2375	1
130.4599	1
130.966	178
131.4392	1
131.5961	1
131.9779	46
132.3135	1
132.4373	1
132.6133	2
132.9786	166
133.3407	1
133.4778	1
133.9544	24
134.2085	2
134.4384	2
134.9607	156
135.3237	2
135.4159	1
135.9689	25
136.3594	2
136.9747	31
137.377	1
137.511	1
137.993	6
138.4589	1
138.9619	24
139.3994	2
139.5145	1
139.9516	8
140.0925	3
140.1761	2
140.4409	4
140.9423	90
141.2501	2
141.4637	1
141.6675	4
141.9631	96
142.2745	2
142.4501	3
142.5181	1
142.9678	195
143.2829	2
143.5281	2
143.9663	70
144.582	2
144.9837	259
145.3061	2
145.5259	1
145.971	36
146.2964	1
146.5416	2
146.9859	119
147.2923	2
147.5597	3
147.6612	2
147.9712	20
148.3822	1
148.4991	1
148.9827	195
149.3103	2
149.422	2
149.6859	1
149.9879	19
150.3132	1
150.7583	4
151.012	20
151.4355	1
151.5227	1
151.9724	42
152.429	3
152.9678	53
153.2459	2
153.342	1
153.978	30
154.2892	1
154.4835	2
154.9952	111
155.2846	1
155.4811	1
156.0033	79
156.2314	3
157.007	184
157.3163	1
157.5506	2
157.7033	2
158.0182	42
158.244	1
158.3626	1
158.4692	2
158.5717	2
159.0142	134
159.2858	1
159.5541	2
160.0224	31
160.254	1
160.3923	1
160.6259	2
161.0316	72
161.2929	1
162.0267	21
162.3824	1
162.6662	2
163.0314	59
163.312	4
163.4695	2
164.0249	62
164.3131	2
164.4895	2
165.0434	293
165.3561	2
165.5475	3
165.6884	2
166.0404	37
166.2852	2
166.3972	1
166.6556	3
167.0287	66
167.2616	1
167.3575	1
167.6012	1
168.0348	33
168.5293	1
169.0463	98
169.4105	2
169.6012	2
170.0514	39
170.435	1
170.5692	1
170.6812	2
171.0576	103
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517.3824	1
517.64	1
518.0135	1
518.2203	1
518.3799	1
518.7419	1
519.1406	2
521.3369	1
523.0732	1
523.2199	1
523.3581	1
523.678	1
524.6794	2
525.4697	1
526.7419	3
526.8443	1
527.5158	4
527.8351	1
528.3965	2
528.5232	2
528.6335	2
528.7989	3
528.8984	1
529.1612	1
529.4103	3
529.5621	3
529.7827	1
530.3248	3
530.6234	4
530.7773	2
531.0301	1
531.3108	2
531.4483	3
531.593	2
532.1644	1
532.4079	1
532.6249	1
532.7431	1
533.0518	1
534.5049	1
535.2391	2
535.4727	1
535.5636	1
535.704	2
536.0299	2
536.4927	1
537.007	2
537.2297	2
537.5801	2
538.2606	1
538.376	1
538.5765	1
538.7148	1
539.3503	1
539.4886	1
539.6082	1
539.8976	2
540.147	1
540.296	1
540.5139	1
540.6241	1
541.0691	1
541.4768	4
541.5764	2
542.0228	2
542.1876	1
542.3202	2
542.5466	4
542.9386	1
543.5363	5
543.853	3
543.9655	1
544.5452	9
544.6463	6
544.819	1
545.3981	3
545.7743	2
546.2796	1
546.8953	1
547.0135	3
547.0988	2
548.0471	1
548.3604	1
548.7661	1
548.9603	5
549.1036	1
549.2793	1
549.5546	1
549.6857	2
549.9194	2
550.1251	1
550.4857	4
550.6621	3
550.8987	1
550.9904	2
551.4392	4
551.7045	2
551.8773	1
551.9991	2
552.6336	4
552.8975	2
553.1104	2
553.3334	6
553.6474	10
553.9084	2
554.2109	3
554.3938	2
554.6369	4
554.8376	1
555.0284	1
555.473	11
555.7411	3
556.0222	2
556.4109	10
556.5873	6
556.7314	7
557.3022	15
557.6335	10
558.6347	13
559.212	12
559.8661	15
560.3041	9
560.5756	16
561.2629	18
561.9561	21
563.2186	21
563.5602	26
568.4644	999
569.6234	36
570.5368	31
571.5821	223
572.5743	11
573.1819	11
573.6319	9
573.9507	8
574.319	8
574.5369	7
574.8672	10
575.2842	11
575.5594	9
576.5655	11
578.0575	16
578.8021	13
579.1461	17
579.4658	19
580.1316	24
586.5649	999
587.3977	437
588.2814	200
589.178	87
589.9901	47
590.6718	30
591.1477	26
591.9133	14
592.719	11
592.9835	8
593.3011	7
593.5369	6
593.7678	8
593.9492	7

NAME: Isorenieratene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 528.38
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: c(c1C)(c(C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=Cc(c2C)c(ccc2C)C)C)C)c(cc1)C)C
INCHI: InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+
INCHIKEY: InChIKey=ZCIHMQAPACOQHT-YSEOPJLNSA-N
COLLISIONENERGY: 3
FORMULA: C40H48
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000065; CAS 524-01-6; LIPIDBANK VCA1042; NIKKAJI J450.759B;
Comment: PrecursorMz=528.38, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 604
26.0233	3
27.0364	12
28.0409	2
29.0522	6
37.0202	2
38.0262	4
39.0322	30
40.0366	3
41.0436	31
42.0524	1
43.0518	7
48.4491	1
49.0242	1
50.0142	12
51.0193	32
52.0183	8
53.0259	35
54.0367	1
55.0398	42
57.0468	1
59.9636	1
60.9828	2
62.0179	12
63.0174	32
64.0198	5
65.0295	45
66.0385	3
67.03	34
68.0578	1
69.0508	12
73.0665	2
74.0115	16
75.0228	16
75.5829	1
76.0175	12
76.6036	1
77.029	150
77.5272	1
78.0249	30
78.5595	1
79.0376	98
80.0508	7
81.0409	44
83.0478	2
85.0091	2
86.0189	8
87.024	11
88.0219	6
89.0378	28
90.0379	8
91.0522	300
91.5609	1
92.0531	17
93.0568	99
93.4922	1
94.0563	7
94.5071	1
95.0797	28
96.0578	2
97.0342	2
98.038	4
98.4594	1
99.045	6
100.0575	3
101.0388	10
102.0514	31
102.6027	1
103.0683	77
104.061	32
104.608	2
105.071	322
106.0665	17
106.3645	1
107.0772	46
107.4835	1
108.0872	4
108.7014	1
109.0926	4
109.9105	3
110.4804	1
111.0608	3
111.9635	1
113.0461	10
113.6213	3
114.0404	11
115.0549	302
116.0533	88
117.0707	203
118.0719	36
119.0656	366
119.6721	1
120.0721	22
120.4975	1
121.0925	28
121.9991	2
122.5585	1
123.0119	1
123.4237	1
124.0412	2
125.0224	5
125.2599	2
126.0568	19
127.0544	137
127.4708	8
128.0492	395
129.0517	437
130.0604	141
131.0677	200
132.0556	119
133.0756	999
134.0659	10
134.9981	3
136.0136	3
137.0276	5
138.0233	3
139.051	61
140.0798	22
141.0605	369
142.0654	309
143.0686	503
144.0768	189
145.0845	249
145.5466	3
146.101	12
146.5271	1
147.108	31
147.5319	2
147.995	1
148.3008	1
149.1444	6
150.0655	15
151.08	44
152.0888	156
153.0893	206
154.0959	91
155.0968	387
156.1115	362
157.1127	510
158.1252	257
159.1358	94
160.0842	3
160.5599	1
161.1305	3
162.0816	5
162.3606	2
163.1058	28
164.1333	25
165.1046	331
166.1147	121
167.1123	252
168.1225	93
169.1229	407
170.1186	206
171.1269	416
172.128	25
173.1363	494
174.1241	10
175.0901	7
176.1003	36
177.0993	33
178.0895	179
179.099	291
180.0998	126
181.1065	254
182.1217	107
183.1163	243
184.1248	117
185.1312	43
186.1448	4
187.0963	18
188.1417	11
189.0703	92
190.0994	42
191.1024	148
192.1006	143
193.1047	276
194.1066	132
195.1144	225
196.1213	93
197.1288	222
198.1649	14
199.1385	109
200.1193	16
201.126	21
202.097	108
203.1073	111
204.102	44
205.1093	127
206.1184	165
207.1346	265
208.1446	115
209.1456	152
210.1713	27
210.5772	3
211.1773	58
212.2106	6
213.0959	24
214.1639	13
215.1256	117
216.1458	68
217.1448	117
218.1482	56
219.1615	141
220.1698	112
221.1772	180
222.193	53
223.1929	90
224.1841	14
224.483	4
225.2094	20
226.1364	31
227.1232	32
228.1226	39
229.1589	116
230.1631	61
231.1676	114
232.1806	70
233.1723	138
234.1955	83
235.1865	94
236.1983	22
237.2022	70
238.1344	7
239.1715	72
240.1615	16
241.1517	42
242.1695	35
242.605	3
243.1726	96
244.1802	60
245.1839	103
246.1894	73
247.206	103
248.2134	49
249.2276	69
250.1984	22
251.2009	40
252.1723	38
252.6445	5
253.1781	45
254.1883	16
255.166	42
256.2028	42
257.1837	66
258.1964	33
259.2067	69
260.22	45
261.2321	78
262.2282	20
263.245	89
264.1909	17
265.2097	59
266.1914	26
267.1978	38
268.2141	23
269.2004	47
270.2268	37
271.2287	54
272.2008	24
273.247	37
274.2127	23
275.2349	39
276.2161	22
277.225	40
278.2423	14
279.2311	30
279.6001	3
280.2256	18
281.2254	43
282.2299	26
283.2345	48
284.2422	31
285.2501	42
286.2431	16
287.2665	33
288.2476	12
288.6689	1
289.2316	33
290.1994	11
291.1935	13
292.2221	11
292.5201	3
293.2001	23
294.2085	16
295.2089	36
296.2383	24
297.2213	41
297.6736	2
298.258	19
299.2359	24
300.2097	14
300.6982	3
301.2554	19
302.2709	13
303.2399	26
303.6721	1
304.2641	12
305.1907	14
306.1919	9
306.6877	1
307.2277	17
308.2196	13
309.2531	21
310.255	14
311.2419	35
312.2194	13
313.2701	29
314.2204	12
315.2742	32
316.2979	18
317.2293	20
318.281	16
319.2334	12
320.2454	12
321.2493	12
322.3127	14
323.2564	18
324.2118	11
325.2942	23
326.2761	10
327.2734	21
328.2956	9
329.3001	39
330.2564	10
330.6608	1
331.2488	12
332.2358	6
333.2243	9
333.6454	1
334.2061	4
335.2612	11
335.7999	2
336.322	6
336.7295	2
337.2683	10
337.7878	2
338.3018	8
338.7329	2
339.2691	20
340.2781	9
341.301	23
341.706	2
342.2867	14
343.3112	9
343.7718	1
344.2724	3
344.6361	2
345.264	7
346.2697	4
347.2686	7
347.7542	1
348.3036	5
349.2815	9
350.3006	5
350.8164	1
351.277	9
351.6518	2
351.8828	1
352.3738	6
352.6782	1
353.3062	12
354.3051	6
354.7632	1
355.3139	22
356.3145	12
356.7726	1
357.2833	6
357.855	1
358.2717	2
359.3239	4
360.3388	3
361.2694	7
362.0782	2
362.3857	3
363.3195	7
363.8576	1
364.3847	9
365.327	7
366.297	4
367.3003	10
368.3066	6
369.2991	4
370.2806	8
371.2969	3
371.9145	1
372.2773	2
373.2787	4
373.8105	1
374.3175	2
375.3439	3
375.9715	1
376.3733	2
376.5853	1
377.2726	4
378.4283	5
378.7609	2
379.361	15
380.3021	3
381.3611	12
382.3094	9
383.3576	8
384.3394	3
385.2644	3
386.238	2
387.2922	2
388.2661	3
388.8141	1
389.383	2
389.6605	1
390.0407	1
390.3695	2
390.7997	1
391.3923	5
392.0959	1
392.4235	2
392.7608	2
393.3476	10
394.4085	13
395.331	27
395.7715	1
396.352	4
396.9588	1
397.3564	3
398.3291	2
399.428	4
400.1376	2
400.4951	2
401.2727	2
402.767	2
403.3354	2
403.7319	2
404.4196	2
404.7246	2
405.2986	6
406.383	7
407.2858	11
408.3566	18
409.3621	6
409.854	1
410.2531	1
411.3034	3
412.1779	2
412.5244	2
413.3144	3
413.8424	2
414.3179	2
414.67	1
415.5003	5
416.0272	4
416.6524	8
417.5564	14
418.7267	16
419.6115	10
421.3382	22
422.3245	12
423.2109	3
423.6687	1
424.0377	1
424.3929	2
424.6232	1
425.2961	2
426.3854	2
427.2693	3
427.5885	2
428.4268	2
429.322	2
429.6038	1
430.2992	2
431.418	5
432.3218	8
432.8452	2
433.3548	7
433.763	4
434.4558	8
435.3918	12
436.3903	350
437.2903	6
438.3403	4
439.2987	2
440.2531	2
440.4532	2
440.9755	1
441.2492	1
441.541	1
441.8689	2
442.1898	1
442.6067	1
443.3382	3
443.6808	1
444.3911	1
444.749	1
445.2082	1
445.8548	1
446.2641	1
446.4555	1
447.0883	1
447.5157	3
447.7488	1
448.3926	16
449.439	25
449.9303	1
450.7423	1
451.3488	2
452.4593	1
453.4144	3
454.4181	1
455.0692	1
455.4108	1
456.3203	1
456.6188	1
457.3742	2
459.4323	2
459.6101	1
460.4587	1
461.2921	1
461.5699	2
461.9339	1
463.2452	1
463.8898	1
464.3525	1
464.6192	1
465.1333	2
465.6946	1
466.1573	1
467.4232	3
467.6914	2
468.478	1
468.692	1
469.2562	1
469.527	1
470.2888	1
470.59	2
471.3699	1
472.2443	1
472.6482	1
473.4338	2
475.5743	1
476.1935	1
476.5808	1
476.9431	1
477.2319	1
477.7429	1
478.1511	1
479.4632	1
480.5283	1
480.7963	1
481.2073	2
481.5295	3
481.9434	1
482.4475	3
482.7794	1
483.4225	5
484.3128	1
484.756	1
485.4213	2
486.0756	1
486.5076	2
487.3022	1
487.6454	1
488.5623	1
489.3376	1
490.1922	1
490.4103	1
491.3427	1
491.8721	1
493.5204	1
493.8511	1
494.496	2
495.3617	2
496.2297	2
496.636	3
497.4527	18
498.44	14
498.8366	2
499.4635	5
499.7617	1
500.2415	1
500.6992	1
502.2457	1
502.7825	1
503.053	1
503.9574	1
504.8147	1
505.3391	2
505.8455	2
506.2131	3
506.8471	4
507.6463	3
508.5884	6
510.1772	6
511.4054	11
512.4476	41
513.4677	192
514.4712	5
515.1458	1
515.4484	1
515.9647	3
516.488	4
519.7907	10
528.384	999
530.173	218
531.533	63
532.4305	26
534.1324	10

NAME: Loroxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(C)=CC=CC=C(C=CC=C(C)C=CC(C2(C)C)C(C)=CC(O)C2)C)C=C(C=CC(=C(C)1)C(C)(C)CC(O)C1)CO
INCHI: InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,23-21+,29-14+,30-15+,31-17+,34-19-/t35-,36+,37-/m0/s1
INCHIKEY: InChIKey=ODGGKCNQKSEQNL-CWBMHJDKSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000066; CAS 27637-71-4; LIPIDBANK VCA1074;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 621
14.0209	1
15.0251	2
22.9894	1
25.0027	1
26.0157	5
27.0248	42
28.0309	3
29.035	49
30.0293	1
31.0158	13
37.0206	3
38.0114	14
39.027	113
40.0319	14
41.0425	224
41.6335	1
42.0414	6
43.0357	194
44.0329	3
45.0361	8
49.012	3
50.0195	31
51.0248	76
52.0326	22
53.0414	130
54.0498	7
55.0529	330
56.0565	7
57.064	112
58.0499	1
59.0538	45
61.0082	3
62.0251	17
63.036	58
64.0351	13
64.5231	1
65.0421	111
66.0543	21
67.0594	181
68.0532	12
69.0608	238
70.0645	5
71.0515	89
72.0418	1
73.0189	2
73.2114	1
74.0146	14
75.0356	23
76.0326	14
77.0419	346
78.0453	65
79.0543	372
80.0571	61
81.068	426
82.0516	36
83.0643	113
84.0665	7
85.0661	96
86.0203	7
87.0383	17
88.0456	6
89.0688	37
90.0878	19
91.066	803
92.0682	84
93.0822	563
94.0862	35
95.0796	471
96.0804	21
97.0805	88
98.0513	4
99.0556	7
100.1127	1
101.0661	13
102.0612	38
103.0693	146
103.5339	3
104.0765	68
105.0842	999
106.0952	96
107.0941	411
108.0832	50
109.0987	248
110.0698	21
111.0789	51
112.1121	2
113.0544	14
114.0937	16
115.0531	402
116.0604	154
117.065	449
118.0697	88
119.076	811
120.0823	100
121.0829	477
122.0651	40
122.3738	2
123.0742	416
124.0662	12
125.0695	33
126.0056	23
127.0458	153
128.0445	488
129.0488	580
130.0586	235
131.0625	678
132.0676	129
133.0711	458
134.0599	51
135.0657	254
136.0293	19
137.0657	90
138.0728	64
139.0461	76
140.0452	25
141.041	393
142.054	369
143.0621	692
144.067	210
145.0728	763
146.0739	85
147.0773	309
148.073	33
149.0814	97
150.0732	19
151.0747	65
152.0609	157
153.0628	238
154.07	117
155.0767	454
156.0872	253
157.0942	564
158.0991	125
159.1063	356
160.1026	51
161.1086	161
162.102	13
163.0977	57
164.0839	25
165.0752	347
166.0942	126
167.102	320
168.1136	131
169.1197	412
170.1265	132
171.1267	298
172.1216	64
173.1307	185
174.1106	23
175.1316	82
176.1025	32
177.1114	42
178.0806	178
179.0893	294
180.0988	142
181.0984	348
182.1048	134
183.1072	339
184.1088	75
185.114	160
186.1108	35
187.1128	99
188.1018	16
189.0975	106
190.0801	42
191.0875	167
192.0894	126
193.0859	272
194.086	121
195.1018	348
196.0984	82
197.1124	256
198.1071	45
199.113	112
200.0982	31
201.1067	61
202.0702	88
203.0797	117
204.0807	51
205.0806	125
206.0963	97
207.1019	218
208.1079	83
209.1129	214
210.1215	51
211.1199	131
212.1279	25
213.1226	62
214.1408	16
215.1013	96
216.1111	46
217.1138	100
218.1155	54
219.1252	134
220.1323	56
221.1353	148
222.1479	53
223.1548	132
224.1452	29
225.1591	72
226.1258	32
227.1421	42
228.1388	36
229.1313	82
230.1472	38
231.144	93
232.1416	46
233.1581	136
234.1626	38
235.1553	106
236.156	24
237.1771	79
238.1724	19
239.1496	52
240.1487	16
241.142	50
242.1526	31
243.1374	55
244.1333	33
245.1527	77
246.1756	39
247.1695	87
248.19	25
249.1845	67
250.1949	20
251.1638	46
252.1454	23
253.1661	49
254.1623	21
255.1696	47
256.1463	18
257.1664	51
258.1571	23
259.1761	52
260.1891	22
261.187	57
262.1835	17
263.1913	44
264.2025	15
265.1875	43
266.1775	15
267.1849	42
268.1926	14
269.1927	52
270.1792	18
271.1893	38
272.1639	18
273.2119	44
274.2229	16
275.2271	38
276.221	13
277.2106	29
278.188	10
279.2311	28
280.2215	13
281.2261	35
282.217	18
283.2238	32
284.2027	13
284.7032	3
285.2271	30
286.1987	12
287.2314	26
288.2113	8
288.6061	2
289.2227	25
290.2187	7
291.2179	19
292.2362	7
293.2158	15
294.1987	7
295.199	20
296.1527	9
297.1956	23
298.2622	10
298.6574	2
299.2041	21
300.2243	8
300.6337	2
301.2197	18
301.6011	3
302.1779	9
303.2191	18
304.2308	4
305.2208	15
306.2126	8
307.1859	18
308.1531	7
308.5742	1
309.1815	12
309.7436	1
310.24	10
310.6064	2
311.2015	16
312.1867	7
313.1941	14
314.1547	5
314.5841	1
315.2173	17
316.1845	7
317.2052	12
318.2685	9
319.2049	14
319.6238	2
320.209	8
320.6844	2
321.2462	15
322.2114	5
323.2176	11
324.1957	6
325.229	15
326.2421	4
326.6898	1
327.2113	12
328.1965	5
328.6255	2
329.2353	12
330.2318	3
330.5163	2
331.2222	12
332.2411	6
333.2554	18
334.2274	8
335.2901	19
336.2605	6
337.2232	13
338.2945	7
339.2418	8
340.2333	2
341.214	8
342.2105	4
343.2355	6
344.2371	3
344.6821	1
345.2467	11
346.2202	6
347.2884	17
348.2607	7
348.6462	2
349.2332	12
350.2468	5
351.2353	7
352.1846	4
352.6837	1
353.279	9
354.2711	5
355.2193	6
356.2354	4
356.6135	1
357.2122	7
357.7937	1
358.2838	5
359.305	11
360.2997	4
361.244	7
362.2247	7
363.2837	14
363.7833	1
364.3507	5
365.2492	6
365.7017	1
366.2456	3
367.28	6
368.2199	2
369.2482	5
369.7545	1
370.2751	2
370.6932	2
371.2706	6
372.3673	3
372.6703	2
373.2968	8
374.2896	4
374.52	1
375.2903	3
376.2975	3
376.845	1
377.3211	6
378.294	6
379.2134	4
379.4894	2
380.1913	2
380.5635	1
381.3144	4
381.8587	1
382.2925	2
383.3434	6
384.3296	2
385.3176	6
386.2962	6
387.0966	6
388.1922	4
388.6091	1
389.2422	3
390.2703	3
391.2685	6
391.8181	1
392.2826	3
392.7644	1
393.281	3
393.5353	1
394.3285	1
395.324	6
396.3417	1
397.3185	7
398.3349	2
399.364	6
399.6976	1
400.3506	3
400.6985	1
401.3389	5
402.2704	2
402.8461	2
403.3253	3
403.6828	1
404.4167	2
405.2615	2
405.4941	1
406.369	1
407.263	2
408.3344	1
409.4043	3
410.407	4
411.3593	4
412.3385	3
413.3383	16
413.8106	1
414.3209	4
414.6969	1
415.2767	6
415.7238	1
416.3085	3
417.3056	4
418.3202	4
418.7864	2
419.3396	8
419.8391	1
420.3149	3
420.631	1
420.9314	1
421.3851	1
422.3495	1
423.1765	1
423.9229	1
424.3055	1
425.2639	2
426.2723	2
427.3625	9
428.3549	21
429.3489	13
430.3003	4
431.3182	12
432.2698	4
432.8105	1
433.6579	2
434.3662	3
434.7078	1
435.2549	2
436.229	2
436.8252	2
437.2934	3
437.7599	2
438.7375	1
439.2436	4
440.1089	2
440.6737	1
441.3873	3
442.5028	2
444.2356	31
445.3498	12
446.339	67
447.3078	4
447.9584	1
448.3289	1
448.7737	2
449.2772	4
449.6968	1
450.3301	1
451.2644	6
452.2067	3
452.8148	2
453.3992	3
453.8348	1
454.3734	3
457.011	11
458.3371	6
459.299	6
459.9217	1
460.4399	2
460.7426	1
461.4201	5
462.387	5
463.2258	3
463.8288	1
464.2324	1
464.5046	1
464.9573	2
465.4306	3
466.2268	2
466.7888	2
467.4046	3
468.2343	3
468.9072	2
469.4043	3
470.2784	3
473.3936	7
474.4263	8
475.5035	5
476.3304	8
476.7503	3
477.3523	5
478.2602	3
478.8449	2
479.3741	4
480.3297	2
481.2742	1
482.1998	1
482.764	1
483.3394	3
483.6279	1
484.3253	4
485.0466	1
485.6316	1
486.41	2
487.42	3
487.9686	1
488.3777	2
489.2981	3
489.8633	1
490.5473	3
492.4001	193
492.9749	5
494.1247	2
494.5476	2
494.9737	1
495.4742	3
496.3993	3
496.7652	2
497.4099	3
498.427	3
499.1273	2
499.6406	1
500.4012	25
501.3614	1
501.9636	1
502.5879	1
503.3708	2
504.439	3
504.7116	1
505.4106	6
505.9764	2
507.4126	1
508.3859	3
508.7426	1
509.4608	4
510.4121	6
510.8592	1
511.3777	2
512.2213	5
512.4496	3
513.4027	2
514.4177	2
514.6523	1
515.3296	2
515.7519	1
516.6789	2
517.3307	2
517.897	1
518.6011	2
519.4998	4
520.8795	3
521.2845	4
522.2514	2
523.2468	3
524.2708	3
524.7345	2
525.2853	4
525.6129	2
526.3901	5
526.7462	3
527.4586	4
528.3799	24
529.3265	2
530.3667	2
531.1203	1
531.4576	1
531.9167	1
532.71	2
533.3988	6
533.7567	3
534.5897	3
535.4227	6
536.4014	4
537.3707	4
538.348	7
539.4124	3
540.5339	6
541.4227	11
542.069	4
543.5472	6
544.6215	6
545.4819	8
548.0997	29
551.3488	53
553.2145	58
554.432	14
555.4942	5
556.4138	3
556.8481	2
565.4686	81
566.4647	728
567.4561	48
568.4254	24
569.4423	42
570.6509	13
584.3922	999
587.7766	73
588.9702	28
590.2969	17
591.3181	10
592.3837	7

NAME: Lutein; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)=CC=C(C)C=CC=C(C)C=CC(C1(C)C)C(C)=CC(O)C1
INCHI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
INCHIKEY: InChIKey=KBPHJBAIARWVSC-RGZFRNHPSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000067; CAS 127-40-2; CHEBI 28838; KEGG C08601; LIPIDBANK VCA0016; PUBCHEM 10794;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 546
14.0078	1
15.0252	3
25.0127	1
26.011	6
27.0201	47
28.0333	4
29.0314	54
31.0145	7
37.0024	5
38.0129	15
39.0252	122
40.0275	15
41.0384	238
42.0269	5
43.0323	172
44.0249	2
45.0321	6
49.0005	3
50.0129	35
51.0202	81
52.0278	28
53.0365	151
54.0462	6
55.0499	340
56.0554	6
57.0624	110
58.0871	1
59.0506	44
61.0057	5
62.0257	19
63.0286	63
64.0346	14
65.0411	122
66.0445	25
67.0529	187
68.0544	8
69.0585	232
70.0455	3
71.0446	85
72.0336	1
73.0394	2
74.0192	16
75.0364	24
76.0323	18
77.0399	381
78.0456	73
79.0518	362
80.061	60
81.0655	423
82.0427	34
82.5367	1
83.0666	109
84.0592	6
85.0658	108
85.532	1
86.0255	6
87.0371	13
88.0653	6
89.0564	45
90.0575	15
91.0674	820
92.072	84
93.0839	535
94.0797	34
95.0797	462
96.0713	16
97.0781	75
97.5894	1
98.0543	5
99.0638	5
100.0426	2
101.1071	14
102.0636	42
103.0717	145
104.0764	64
105.0856	999
106.09	99
107.0978	431
108.0798	43
109.1019	263
110.0819	15
110.4275	1
111.0927	47
112.0679	2
113.0606	12
114.0629	16
115.0627	442
116.0626	158
117.0655	449
118.0711	79
119.0823	937
120.0828	103
121.0873	420
122.0771	30
122.4208	2
123.075	394
124.0524	7
125.0638	20
126.0507	23
127.0537	160
128.054	500
129.0555	589
130.0596	229
131.0636	624
132.0729	132
133.0779	513
134.0786	52
135.0736	221
136.0565	14
137.0722	94
138.0766	61
139.0586	83
140.0624	23
141.0534	425
142.0635	384
143.069	698
144.0756	227
145.0845	824
146.0778	78
147.0916	274
148.0742	28
149.1025	99
150.0688	20
151.0892	69
152.0755	164
153.0739	228
154.0858	118
155.0888	455
156.0997	291
157.1072	637
158.1114	133
159.1192	361
160.1195	51
161.1191	138
162.0885	11
163.1207	54
164.1128	27
165.0972	359
166.1064	127
167.1164	308
168.1242	122
169.1282	413
170.1314	158
171.1369	312
172.1359	68
173.1456	190
174.1376	19
175.1515	119
176.1122	37
177.1218	54
178.0965	193
179.1017	305
180.1133	135
181.1142	341
182.1199	141
183.1192	363
184.1234	75
185.131	165
186.1279	30
187.1367	80
188.0932	14
189.099	98
190.091	43
191.1008	167
192.1083	122
193.1035	259
194.1063	126
195.1184	347
196.1224	97
197.1255	294
198.1263	41
199.1377	103
200.1251	22
201.1346	62
202.0913	83
203.1033	110
204.1101	45
205.1058	123
206.1135	97
207.1174	210
208.1233	83
209.1296	245
210.1393	46
211.1524	119
212.1529	21
213.1539	52
214.1495	15
215.1252	95
216.1261	48
217.139	106
218.1436	46
219.156	116
220.1572	61
221.1646	149
222.1695	48
223.1763	125
224.1864	33
225.1941	63
226.1729	26
227.1711	34
228.1581	32
229.1602	70
230.1748	32
231.1637	80
232.1689	41
233.1789	102
234.1835	32
235.1957	92
236.1908	21
237.2008	65
238.1981	15
239.1767	46
240.1834	14
241.1744	38
242.1658	22
243.1736	55
244.1817	26
245.1843	62
246.1932	30
247.1965	71
248.2001	21
249.2056	54
250.1864	16
251.2336	32
252.1989	21
253.2041	32
254.1921	17
255.1944	44
256.2	16
257.2074	48
258.2018	20
259.2127	51
260.2239	18
261.2178	53
262.206	13
263.2343	43
264.2335	11
265.2255	29
266.2002	11
267.209	26
268.2063	11
269.229	36
270.221	17
271.2383	31
272.2175	14
273.2497	29
274.2734	11
275.2531	35
276.2494	11
277.237	21
278.2662	10
279.2469	19
280.2456	8
281.2298	20
282.2497	11
283.2698	37
284.268	12
285.268	26
285.7044	1
286.2474	8
287.2701	18
288.2781	7
289.2775	22
290.2415	6
290.6393	1
291.2886	11
292.2752	5
292.6821	1
293.2518	14
293.6587	1
294.2078	6
295.2514	17
296.2701	8
297.2578	21
298.2666	6
299.2503	14
300.2136	4
301.2644	13
302.2133	4
303.2557	11
304.2213	5
305.2463	11
306.2449	5
307.2392	11
308.2427	6
309.2612	9
310.2531	6
311.2527	9
312.3001	3
313.248	11
314.2334	4
315.2679	11
316.2403	4
317.2633	8
318.2777	2
318.6927	2
319.2729	9
320.2668	5
321.2981	9
322.3027	4
323.2704	8
324.2397	4
325.2658	6
326.2533	3
327.2768	8
327.7238	1
328.2766	3
329.2885	8
330.2782	4
331.3054	7
332.2492	4
332.7328	1
333.2969	13
334.3016	5
335.2975	13
335.9214	1
336.3116	6
337.3212	15
338.3251	11
339.2964	5
340.39	2
341.2737	4
341.8698	1
342.2887	2
342.6032	1
343.2919	5
344.3072	3
345.3286	7
346.3174	3
347.3197	11
348.3237	11
349.3145	14
350.3188	8
351.3441	6
352.3129	1
353.3057	3
354.3748	2
355.3142	4
356.3104	2
357.3187	5
358.2928	2
359.3308	5
360.3733	5
361.3636	8
362.3585	9
363.3446	8
364.3413	4
365.253	2
366.0542	1
367.3129	3
368.3026	1
369.3763	3
370.3813	2
371.3491	4
372.2466	2
373.3378	6
374.3404	4
375.3521	11
376.3579	7
377.3878	4
378.3073	1
379.3823	2
380.3064	1
381.3443	3
382.2193	1
383.3292	2
383.8558	1
384.3959	2
385.3356	3
386.4145	2
387.3694	3
388.3438	3
388.959	1
389.3482	2
390.3723	1
391.377	2
392.2066	1
393.4092	2
394.3244	1
395.2936	1
395.6082	1
396.3783	2
396.7949	1
397.3897	4
397.7688	1
398.3802	3
398.7294	1
399.3964	5
400.4621	2
401.399	6
402.3539	6
403.4125	7
404.3602	3
405.3882	2
405.7548	1
406.2889	1
407.2436	1
408.6263	1
409.3777	2
409.8941	1
410.421	2
411.3162	2
412.4166	3
413.3718	5
414.3796	8
415.3905	13
416.4134	9
417.4515	3
418.3518	1
419.3167	1
420.4284	4
420.8929	1
421.4769	1
422.4454	1
423.3975	3
424.4604	1
425.4591	1
426.2977	1
428.4018	42
429.4143	27
430.4195	118
431.3603	4
432.3791	2
433.2856	1
434.0139	1
434.5564	1
435.1573	1
435.6624	1
436.3698	1
437.599	2
441.3951	7
441.8465	3
443.4032	10
444.4951	3
445.4836	1
445.8031	1
446.3356	2
446.7617	1
447.3213	1
447.8539	1
448.256	1
449.3844	2
450.7409	1
451.3097	1
452.4398	2
452.701	1
453.5416	2
454.3522	3
457.9569	9
459.9782	4
461.4359	3
461.9668	1
462.4572	3
462.8952	1
463.4127	2
465.4483	1
466.3755	1
467.4003	5
468.4641	6
469.0253	2
469.5146	2
470.4165	2
470.7512	1
471.4806	2
471.9579	2
472.4502	2
476.4735	225
477.3894	3
478.4586	2
478.837	1
479.4692	2
480.4094	1
481.4247	2
482.4295	3
483.3758	4
484.4677	22
485.1367	1
485.6362	1
486.6667	1
487.4903	6
488.4309	4
489.5022	12
492.3232	1
493.4113	2
494.5009	3
496.1189	3
497.4234	3
498.4803	3
498.9772	2
499.4622	1
500.1288	2
500.9726	2
501.8075	2
502.5809	2
503.3062	2
503.8018	2
504.7915	1
505.6371	1
506.2274	1
506.672	1
507.1947	1
508.395	1
509.4976	1
510.5063	3
511.4714	9
512.5009	31
513.2892	1
513.7179	1
515.0114	1
515.8358	1
517.0635	1
517.4818	1
519.4307	1
520.5732	1
522.437	2
523.4252	2
524.4885	5
525.1829	1
525.5368	2
526.2372	1
527.4372	1
528.5367	1
529.4938	1
530.0938	1
531.2355	1
531.9166	2
532.5768	3
533.0089	1
533.7126	1
534.5544	4
535.4923	11
536.5248	4
536.9554	1
537.4852	2
538.4833	5
539.0461	1
539.5009	1
540.3805	1
549.5344	21
550.5676	158
551.5333	36
552.5381	37
553.5512	68
568.4209	999
571.6417	78
572.922	25

NAME: Lutein 5,6-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C3)C=C(C)C(C3(C)C)C=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C)C
INCHI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1
INCHIKEY: InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000068; CAS 28368-08-3; CHEBI 27448; KEGG C08602; PUBCHEM 10795;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1610
5.3133	4
13.8859	4
14.9697	19
25.9496	13
26.9625	89
27.9642	9
28.9605	77
29.9465	4
30.9564	14
36.8811	9
37.9356	12
38.4133	1
38.6232	2
38.6995	1
38.9496	180
39.6636	1
39.9666	18
40.9592	325
41.5228	2
41.9614	19
42.946	991
43.23	1
43.3858	2
43.6873	4
43.9493	7
44.9426	13
48.3244	2
48.9719	2
49.7401	1
49.9388	20
50.9408	75
51.1647	2
51.6614	3
51.9328	20
52.9554	175
53.9564	7
54.9671	408
55.9886	4
56.9811	154
57.9877	6
58.957	56
59.9152	3
60.9158	15
61.947	14
62.9573	61
63.1209	3
63.394	4
63.5673	1
63.939	10
64.4409	2
64.5784	2
64.9606	114
65.1897	2
65.8194	5
65.9792	27
66.2142	2
66.9677	233
67.1719	4
67.4444	2
67.984	8
68.3029	1
68.9647	335
69.5211	4
69.9364	6
70.9534	150
71.4083	1
72.0319	1
72.9283	4
73.9518	16
74.9449	20
75.4	1
75.6296	7
75.9032	12
76.3181	1
76.6492	8
76.9424	351
77.1672	3
77.2935	8
77.4304	4
77.6008	5
77.9532	90
78.2947	4
78.4503	3
78.6224	1
78.9552	359
79.345	1
79.5052	4
79.6466	2
79.9561	85
80.5326	1
80.6323	3
80.9658	452
81.349	1
81.9177	30
82.4616	3
82.9533	199
83.9379	11
84.5388	1
84.957	167
85.5271	2
85.6082	3
85.7718	1
85.9523	8
86.9423	216
87.8574	3
87.9783	7
88.445	2
88.9352	49
89.2524	2
89.4557	2
89.7982	6
89.9532	26
90.0614	7
90.3856	7
90.9505	722
91.2711	8
91.5529	4
91.9612	83
92.9681	602
93.4353	6
93.9693	50
94.2804	3
94.9711	482
95.3227	4
95.4857	3
95.9786	40
96.9692	119
97.1765	1
97.4353	4
97.7763	6
98.0014	10
98.4183	5
98.7669	5
98.9756	9
99.1684	2
99.5051	5
99.8407	5
99.9891	4
100.6918	3
100.9274	22
101.2205	5
101.3524	5
101.9853	48
102.1605	5
102.3226	3
102.516	5
102.9617	128
103.1903	9
103.3046	5
103.4227	4
103.5621	7
103.9705	69
104.3898	2
104.5814	1
104.9761	999
105.4013	5
105.5719	2
105.9673	72
106.6402	1
106.9874	488
107.5443	6
107.9992	72
108.1393	9
108.2707	2
108.4846	3
108.9836	345
109.238	4
109.4232	2
109.6443	2
109.9438	16
110.6397	1
110.9788	83
111.7986	8
112.0074	7
112.2871	6
112.4834	3
112.7564	3
112.9763	44
113.2818	4
113.5285	2
113.6852	7
113.9358	12
114.1358	4
114.3447	5
114.954	364
115.3101	6
115.3788	3
115.5379	4
115.956	177
116.1433	15
116.3337	5
116.5153	11
116.9558	433
117.2421	3
117.4706	3
117.9583	78
118.263	1
118.4994	5
118.9642	872
119.3468	3
119.4549	5
119.9671	94
120.1965	3
120.2958	3
120.9651	463
121.3648	3
121.5901	5
121.6524	3
121.9529	49
122.4438	8
122.9472	587
123.1601	10
123.3216	4
123.4459	3
123.6216	2
123.8804	5
123.9976	9
124.9419	92
125.1979	2
125.3367	6
125.4141	2
125.9422	20
126.0888	5
126.2102	4
126.543	6
126.9354	139
127.3539	13
127.9363	400
128.1889	12
128.3832	8
128.5232	6
128.9334	519
129.2031	7
129.4879	1
129.9486	210
130.2531	5
130.3797	2
130.9443	575
131.3499	3
131.4741	1
131.9418	139
132.1931	2
132.2998	3
132.4586	3
132.9458	471
133.5161	5
133.9432	73
134.1774	3
134.3751	8
134.4964	3
134.9397	223
135.2127	4
135.3179	2
135.4107	3
135.9407	35
136.3938	3
136.9474	148
137.2044	3
137.3021	3
137.7074	15
137.9646	82
138.3669	4
138.9691	90
139.1978	6
139.3469	3
139.5264	5
139.9425	26
140.1675	10
140.3595	10
140.4635	5
140.94	350
141.2159	8
141.93	331
142.3505	4
142.5285	9
142.9474	683
143.2878	6
143.4139	4
143.5816	5
143.9652	232
144.3126	8
144.5723	9
144.9537	804
145.3881	5
145.957	102
146.3363	1
146.9647	293
147.2966	10
147.4696	1
147.5557	1
147.7281	7
148.0032	35
148.1206	12
148.2333	4
148.5351	5
148.9671	119
149.299	3
149.471	3
149.5672	1
149.813	11
149.979	25
150.2362	5
150.4435	5
150.5831	3
150.976	115
151.3757	10
151.9427	180
152.3421	6
152.6164	8
152.9701	201
153.3239	4
153.4692	6
153.6618	9
153.9818	111
154.2419	6
154.9705	472
155.2782	13
155.5566	9
155.9921	258
156.306	4
156.413	2
156.9951	672
157.3061	13
157.4659	5
157.9931	160
158.2548	1
158.3659	5
158.9973	414
159.3262	4
159.6645	7
160.011	51
160.4106	6
160.9988	178
161.4161	4
161.647	3
161.884	13
162.0699	19
162.2969	6
162.5018	4
162.585	2
163.011	69
163.2563	4
163.4956	6
163.6327	3
164.0274	26
164.1814	11
164.2507	5
164.4061	3
164.4956	5
164.5938	6
165.0076	264
165.4297	6
165.5657	4
166.0297	100
166.3901	11
166.5127	6
166.6475	13
167.0283	306
167.4645	4
168.0304	120
168.2449	10
169.0318	372
169.3473	10
169.5323	8
170.0385	151
170.3704	5
171.0439	362
171.2979	6
171.4953	3
172.0197	75
172.3224	5
172.5867	3
173.0441	168
173.4799	6
173.7121	5
174.0476	28
174.4473	5
174.6628	4
175.0552	109
175.3525	1
175.4863	1
175.6032	1
176.0135	38
176.1312	13
176.4801	3
176.6012	6
176.7797	10
177.0598	47
177.3372	6
177.5436	9
178.0275	159
178.2821	13
178.5327	5
179.0149	253
179.6356	3
180.0226	131
180.426	5
180.6335	12
181.0215	299
181.4373	8
181.6816	7
182.0305	128
182.3054	5
182.4208	5
182.5641	3
183.0171	375
183.4111	12
183.4973	5
183.6706	8
184.0498	81
184.2809	5
184.3863	6
184.5474	5
185.0302	197
185.4118	1
185.6471	3
186.0404	44
186.363	11
186.636	6
187.0608	114
187.2971	5
187.4388	3
187.8032	5
188.0839	25
188.6571	13
189.0327	94
189.3081	5
189.5331	5
190.0133	55
190.2937	8
191.0055	140
191.4574	9
191.6165	7
192.0207	103
192.3431	7
192.4606	9
193.0038	254
193.4439	2
193.5882	7
194.0291	122
194.2623	12
194.4893	9
194.6323	17
195.04	355
195.3301	6
195.4711	5
195.6531	3
196.0446	135
196.341	3
196.4697	5
197.0299	300
197.358	3
197.5834	8
198.0226	52
198.3385	5
198.6785	15
199.0625	135
199.286	5
199.7263	7
200.07	35
200.5303	4
201.054	62
201.2764	14
201.7178	11
202.0152	71
202.2645	10
202.5997	11
203.0373	91
203.4386	2
204.0552	44
204.432	2
204.6658	8
205.0317	144
205.2188	22
205.4224	3
205.5214	4
205.7168	10
206.0485	63
206.4745	2
207.0308	222
207.6064	13
208.0459	111
208.4034	4
209.0401	222
209.4578	5
209.5895	4
210.0652	50
210.1893	29
210.6059	4
211.0542	149
211.4965	7
211.7587	3
212.0844	33
212.3205	4
212.4655	4
212.6477	3
213.0848	68
213.3147	4
213.5413	5
213.7236	10
214.0531	25
214.165	12
214.2963	5
215.0247	87
216.0554	41
216.3915	1
216.7373	12
217.0479	67
217.3308	4
217.436	3
217.5972	4
217.6893	1
218.0436	39
218.364	5
218.5115	4
218.715	11
219.0536	89
219.4621	3
219.575	5
219.6907	3
220.0703	66
220.3972	5
221.0839	190
221.4221	6
222.0883	69
222.5598	4
222.7499	11
223.1064	124
223.4761	8
223.637	5
223.7453	6
223.8507	10
224.1047	43
224.2164	19
225.1139	61
225.3423	6
225.5742	3
225.7762	10
226.0797	16
226.5089	2
226.7562	9
227.112	48
227.5226	9
227.7081	5
228.1043	40
228.4526	2
228.6562	2
229.0985	78
229.3669	7
229.691	6
229.8579	6
230.1076	29
230.2913	5
230.4123	5
230.5633	5
231.1249	91
231.3553	10
231.5004	1
231.6885	5
232.1161	44
232.5869	3
233.1029	121
233.4815	6
233.6225	8
234.1234	49
234.368	5
234.4931	5
234.6015	1
235.1214	110
235.3904	5
235.4857	3
236.1059	29
236.3333	3
236.6692	3
237.1185	67
237.3383	7
237.5178	3
237.6479	4
237.9081	6
238.1503	11
238.7488	4
239.1373	41
239.5898	2
239.8217	1
240.1127	13
240.2381	13
240.4533	3
240.6114	4
241.0885	35
241.5135	4
241.724	5
242.0912	42
242.3741	3
242.6146	3
243.0879	50
243.5878	3
243.7133	9
243.813	5
244.0718	22
244.3549	8
244.6269	5
244.8055	11
245.1096	66
245.4382	5
245.6252	5
245.7843	5
246.1033	36
246.4048	13
246.4997	4
247.1202	72
247.4693	2
247.5964	3
248.155	24
248.2451	10
248.4602	5
248.7215	3
249.1147	62
249.5067	5
249.6541	2
250.0182	15
250.2271	14
250.5863	5
250.752	10
250.8582	4
251.1022	43
251.2182	28
252.0461	17
252.4601	5
252.5797	5
252.8161	5
253.1147	50
253.3449	4
253.4442	3
253.8661	5
254.1411	9
254.365	5
254.5022	8
254.7891	9
255.1349	36
255.2434	18
255.7278	2
256.0737	18
256.2292	9
256.3552	2
257.0713	40
257.5228	5
257.683	8
257.8455	5
258.1143	21
258.3439	5
258.561	5
259.1184	51
259.3719	9
259.5624	3
260.1459	22
260.3568	5
260.6349	4
261.1198	50
261.7547	5
261.953	12
262.1213	14
262.2741	15
262.5846	7
262.8363	14
263.1385	43
263.8734	8
264.1469	20
264.5853	2
264.7796	6
265.1725	35
265.5682	1
265.9317	6
266.2229	13
266.5816	5
267.1719	25
267.6591	1
267.9554	6
268.1857	9
268.5874	5
268.8529	6
269.1823	32
269.3972	3
269.7436	9
270.045	20
270.2578	10
270.5298	2
270.8685	13
271.1756	50
271.4497	5
271.7449	1
272.1835	11
272.6391	6
273.1643	58
273.4548	4
273.8141	4
274.2228	17
274.3163	6
274.7363	5
275.1705	45
275.4613	5
275.6644	5
275.8091	2
276.1316	14
276.3382	7
276.4843	4
277.1302	47
277.3755	7
277.6932	1
278.1501	18
278.4707	2
279.1303	26
279.3708	3
279.5923	5
280.079	14
280.283	7
280.4645	1
280.7832	4
280.9098	2
281.1469	30
281.3193	8
281.5431	1
282.0005	4
282.1715	10
282.339	3
282.8359	3
283.04	31
283.1808	31
283.3336	5
283.7905	1
284.1622	13
284.2812	5
284.7572	3
284.9382	9
285.1587	37
285.3277	13
285.5855	4
285.8905	8
286.161	20
286.4921	3
287.1248	33
287.3362	14
287.7844	4
288.1911	14
288.5943	4
288.7395	2
289.1949	40
289.3676	4
289.8358	2
290.1327	9
290.3731	5
290.6968	2
290.883	3
291.139	22
291.3088	15
291.7202	2
291.8914	2
292.1669	14
292.3092	3
292.8637	5
293.1414	15
293.3218	7
293.4557	5
294.188	16
294.3431	5
294.5722	3
295.1778	15
295.7342	9
296.0318	2
296.2306	15
296.6489	4
296.9247	4
297.1638	19
297.2886	12
298.1479	17
298.4393	5
298.6333	4
298.8598	3
299.1746	38
299.4413	5
300.0999	4
300.2573	3
300.3391	2
300.5707	3
300.8686	6
301.1842	18
301.9185	8
302.1085	11
302.7172	5
303.153	17
303.4723	3
303.7965	3
304.1137	9
304.5454	1
304.9919	3
305.1269	8
305.2562	1
305.9622	5
306.1191	8
306.3015	6
306.9193	5
307.2374	8
307.7005	4
307.8589	1
308.1791	6
308.3849	3
308.5391	3
308.6713	2
308.8071	4
309.0433	17
309.2533	7
309.9698	5
310.1106	3
310.869	5
311.2008	12
311.6848	1
312.1228	15
312.2792	6
312.6699	5
312.8348	2
313.1816	24
313.4293	4
314.1408	3
314.264	4
314.3624	5
314.8339	2
315.1512	11
315.3147	5
315.4096	4
315.9846	5
316.088	5
316.2779	10
316.977	3
317.0931	14
317.1852	11
317.3078	7
317.7888	5
318.2082	3
318.3266	5
318.4825	5
318.6985	5
319.1145	8
319.2818	6
319.398	3
319.6326	1
320.0557	4
320.3066	5
321.0098	5
321.1771	9
321.4891	5
322.0414	3
322.1931	9
322.3279	5
322.8774	4
323.0966	15
323.271	2
323.4242	8
323.6427	3
324.1583	2
324.3279	6
324.8287	4
325.0728	17
325.2806	17
325.7922	2
325.9327	4
326.3024	9
327.0482	5
327.2576	8
327.4074	2
328.2045	8
329.1998	12
329.4128	5
329.8112	1
330.0356	6
330.2592	6
330.3722	4
330.8352	1
331.1704	13
331.3203	10
331.4623	5
331.7678	4
332.1592	11
332.2338	5
332.3467	10
332.9832	9
333.2809	16
334.3148	6
334.808	2
335.2276	10
335.7025	4
336.1874	7
337.2325	17
338.3033	8
339.2138	5
339.3821	8
340.2395	5
340.7958	5
340.9613	5
341.1425	5
341.3052	8
341.9632	3
342.1515	5
342.3988	5
343.2545	16
343.4002	7
344.0016	4
344.3293	5
344.4778	5
344.8241	5
345.112	15
345.3459	20
345.6666	3
346.2511	10
347.1144	8
347.3804	13
348.1059	3
348.2539	11
348.3791	2
349.1324	12
349.2576	10
349.3416	5
349.5052	5
349.9314	3
350.2061	5
350.8636	3
351.2051	20
351.4008	17
352.2549	76
352.4827	5
352.8635	6
353.0344	3
353.2522	8
353.4045	4
353.7093	1
354.2197	2
354.5757	2
355.2408	3
355.421	6
356.3774	5
357.0954	5
357.1908	6
357.3005	5
357.4038	7
357.9901	5
358.1447	5
358.5323	5
359.182	9
359.2825	5
359.4108	5
359.5091	3
359.6744	3
359.9088	5
360.0749	3
360.2644	6
360.4326	5
360.5174	3
361.2102	12
362.0477	2
362.3289	6
362.5002	3
363.3053	10
363.5676	4
363.6983	4
364.0537	3
364.4276	8
364.8412	3
365.282	28
365.6908	5
366.0832	4
366.2012	2
366.3335	1
366.5382	1
366.9826	3
367.3069	6
367.5479	5
368.2072	5
368.4689	5
368.9774	6
369.1894	5
369.3629	5
370.1497	5
370.2926	6
371.1591	3
371.2979	4
371.4338	4
371.638	4
372.0379	1
372.3104	4
372.5089	4
372.6484	5
372.7872	2
373.1807	15
373.3487	10
374.0746	5
374.2639	5
374.6227	5
375.1651	8
375.3018	4
375.4278	5
375.961	3
376.0778	3
376.2365	6
376.7349	4
377.1805	10
377.3044	5
377.4524	3
377.9081	5
378.0056	5
378.2043	4
378.4136	5
379.0217	4
379.2545	10
380.3213	14
381.1019	5
381.3305	5
381.4373	8
381.6425	9
381.8975	1
382.3271	2
382.5073	5
382.6084	3
383.0708	6
383.3551	12
384.2386	3
384.6105	5
385.0701	4
385.2312	5
385.4115	7
386.2147	5
386.3586	7
386.859	4
386.9709	5
387.0572	5
387.2232	8
387.3401	4
387.4691	3
388.0273	5
388.2569	9
389.2971	11
389.4831	8
390.0407	5
390.1391	8
390.6119	9
390.6975	4
391.0861	8
391.3279	15
391.8913	1
392.1117	9
392.4062	9
392.6388	4
392.999	3
393.1217	8
393.193	4
393.382	7
393.5682	5
393.8336	3
394.2324	5
394.3687	2
394.6012	2
395.2904	7
395.7999	3
396.3122	5
396.7276	2
397.4526	3
398.3369	5
398.4361	5
399.0122	5
399.1021	2
399.5518	3
400.3278	9
401.2481	12
401.4145	10
401.7679	6
402.0364	2
402.1899	8
402.3599	12
402.4948	5
402.6955	4
403.0133	5
403.1989	16
403.3282	13
403.4639	9
403.8024	5
404.2945	16
404.4659	5
405.0181	5
405.3152	7
407.0705	5
407.3163	10
408.1815	5
408.3345	2
408.8603	6
409.2607	3
409.5404	6
409.9116	5
410.3962	3
411.2085	6
411.3634	5
411.5226	4
412.2115	9
412.3607	8
413.1704	1
413.3624	6
413.7437	4
414.1172	4
414.2129	5
414.4585	4
414.5806	1
415.2362	7
415.434	2
416.206	3
416.3517	5
416.7439	5
416.9824	4
417.0824	2
417.3453	10
417.7725	4
417.9889	2
418.4054	5
419.2305	14
419.3948	14
419.4842	5
420.1994	4
420.3408	3
421.3705	6
422.1759	4
422.3174	14
422.4625	11
423.2379	3
423.4495	4
423.6682	4
424.1772	8
424.2822	2
424.6375	4
425.2008	5
425.4796	6
425.629	5
425.7461	4
425.8846	5
426.0793	7
426.2742	5
426.6274	2
427.1612	6
427.3054	7
427.3953	6
427.4867	8
427.7979	7
427.9013	4
428.0134	3
428.3724	15
428.5815	8
428.8364	2
429.1555	13
429.2982	4
429.4781	7
429.7336	5
430.112	5
430.4425	8
431.3057	44
432.1282	7
432.3424	5
432.4395	6
432.5388	4
432.9137	5
433.722	5
435.5525	7
437.3704	6
438.2877	9
438.5356	6
438.7221	5
439.3701	3
439.5159	3
439.7217	2
440.1675	9
440.3783	12
440.6363	8
441.3852	10
441.7154	5
442.3157	2
443.0669	2
443.2506	7
443.3749	6
443.7416	3
443.9425	7
444.3342	10
444.6223	5
444.7896	5
445.2635	33
445.4537	18
445.6839	9
445.9241	8
446.3716	89
446.5947	29
446.8163	4
447.1059	3
447.3047	12
447.7838	4
448.0712	4
448.2206	3
448.7748	3
449.2661	3
450.3339	5
450.7702	2
451.3388	3
451.7079	5
452.2944	7
453.2823	9
454.2646	4
454.3926	6
454.6974	5
455.0838	6
455.2741	1
455.39	5
455.6075	6
455.7721	3
455.9796	7
456.1728	4
456.3739	4
456.5091	2
456.7195	13
456.8576	5
457.2262	20
457.5002	13
458.1086	14
458.3147	1
458.5179	6
458.6768	4
459.0533	4
459.3088	8
459.5342	5
459.8957	5
460.0668	3
460.5607	6
461.2357	5
461.4093	9
462.3101	9
463.038	6
464.0675	3
464.2119	8
464.4169	5
465.1614	3
465.4151	5
466.2833	5
466.424	5
466.8221	1
467.2673	4
467.9512	3
468.3607	15
468.4858	1
468.6802	8
468.8889	2
469.1327	4
469.2935	5
469.5615	5
470.2542	7
471.0791	5
471.1784	3
471.3185	5
471.6109	4
472.4967	2
473.0379	5
473.1595	2
473.4319	6
474.3299	1
474.6481	4
475.2953	4
476.8428	3
477.4185	10
477.5466	7
479.407	3
479.5608	4
480.3705	6
480.5	5
480.95	1
481.2562	5
481.5087	5
481.7605	5
481.885	3
482.3837	7
483.0262	2
483.3303	1
483.5965	7
483.7503	1
484.3177	13
484.4551	2
484.6125	5
484.9281	3
485.0684	5
485.268	9
485.4047	6
485.5972	4
485.789	3
486.1554	3
486.3279	5
486.5261	4
486.7745	5
487.4601	3
488.314	3
489.0471	1
489.6474	4
489.7453	5
490.0819	5
490.3092	2
490.4379	3
490.7187	3
490.9882	4
491.3234	14
491.4599	23
491.5664	6
492.0317	6
492.1375	7
492.4077	33
492.6128	18
492.7107	7
493.3777	2
493.6815	5
493.8881	5
494.1668	5
494.4778	3
495.0598	5
495.3178	8
495.5123	8
495.7246	7
495.9491	2
496.5719	6
496.8929	5
497.116	3
497.3863	18
497.565	9
497.6837	5
497.9776	5
498.1127	5
498.323	8
498.737	6
498.8714	5
499.2447	10
499.3563	5
499.5308	9
500.3189	35
500.512	11
500.7523	11
501.014	5
501.185	3
501.4882	6
501.7943	4
502.1119	3
502.6462	8
502.938	2
503.5146	3
503.9838	4
504.4195	105
504.7979	11
505.0883	5
505.2572	6
505.4732	5
505.6278	5
506.3074	5
507.0866	5
507.6017	4
507.9867	2
508.2021	1
508.4389	5
508.9799	4
509.3856	7
509.606	5
509.8937	5
510.1148	4
510.3603	13
510.6057	10
511.0122	2
511.2584	3
511.5232	8
511.7422	6
512.241	2
512.405	7
512.7728	3
513.3655	5
513.5559	4
514.1149	5
514.3655	6
514.4692	8
514.8522	3
514.9653	5
515.0999	1
515.291	1
515.7978	3
516.1545	2
516.4675	3
516.5826	5
516.7634	7
517.4547	2
517.692	2
517.985	2
518.9065	4
519.0652	5
519.4162	4
520.9197	1
521.8828	2
522.236	2
522.3425	1
522.5027	4
522.6364	4
522.9017	5
523.212	7
523.5067	5
523.679	5
523.9979	8
524.4813	5
524.5543	3
524.8403	4
525.2293	6
525.3588	8
525.4617	5
525.5898	5
525.6906	2
526.0246	10
526.1562	5
526.3757	14
526.6118	12
526.8156	6
526.9865	2
527.3069	9
527.5316	8
527.8305	5
528.0444	5
528.3176	40
528.5329	26
528.691	9
528.804	2
528.9935	4
529.2811	4
529.3669	3
529.4614	4
529.6838	6
530.3698	4
531.8907	3
532.0231	3
532.4273	4
532.9031	7
533.4197	7
534.2861	4
534.4507	5
534.8042	5
535.041	3
535.1605	5
535.2986	2
535.5713	5
535.7394	5
535.8475	8
535.9548	5
536.4658	4
537.1921	2
537.5607	2
538.4488	16
539.0951	4
539.2676	5
539.4086	10
539.6469	7
539.886	2
540.4643	3
540.7012	12
540.8966	2
541.1658	8
541.3039	5
541.4951	5
541.6883	12
541.873	5
542.0076	5
542.2424	3
542.717	5
542.8995	5
543.1458	1
543.4221	3
543.8344	8
544.0399	4
544.2933	3
544.5303	6
544.9012	7
545.1138	9
545.3565	4
545.4532	3
545.6179	3
546.1641	5
546.5443	4
547.2868	10
547.5031	7
547.6771	4
548.0057	4
548.4225	8
548.5843	5
548.764	6
549.2173	5
549.6606	8
549.8798	1
550.0194	8
550.2708	8
550.4548	8
550.6496	3
550.8416	8
550.9969	5
551.1624	12
551.5663	15
551.9237	12
552.1894	5
552.342	3
552.5052	4
552.6342	1
552.8713	3
553.1484	5
553.2982	6
553.4292	11
553.7773	9
554.3489	20
554.8289	8
555.1276	8
555.3367	11
555.6791	16
555.8747	9
556.1849	12
556.3518	18
556.5753	11
556.7845	18
556.8819	7
557.2709	17
557.4937	8
557.68	15
557.8864	8
557.9974	6
558.2116	11
558.4165	20
558.6357	10
558.8156	8
559.0283	9
559.3823	17
559.5081	8
559.7331	10
559.9581	12
560.2567	22
560.4661	9
560.7254	15
561.0891	20
561.2598	14
561.4963	18
561.8828	16
562.2944	28
562.5538	20
562.9839	24
563.5433	22
564.4101	28
564.6945	30
565.1333	37
565.7543	57
566.6433	591
567.621	58
567.9811	22
568.1677	19
568.3406	30
568.5844	36
569.57	121
569.8902	33
570.1197	25
570.3956	28
570.7422	23
570.9059	8
571.1089	6
571.3655	16
571.6036	19
571.8495	26
571.9589	10
572.1597	10
572.4178	23
572.6373	4
572.728	4
572.8624	17
573.0311	6
573.4851	23
573.6531	16
573.9969	19
574.3637	16
574.5989	16
574.8291	23
575.0836	20
575.2824	20
575.5055	19
575.9866	35
576.5793	23
576.8325	16
577.1449	32
577.5267	27
578.1732	46
584.4774	999
585.2384	999
586.008	518
586.7547	292
587.8867	147
588.7035	84
589.2302	63
589.8184	42
590.7389	26
590.949	22
591.2084	28
591.4143	21
591.6337	12
591.8052	13
591.9682	11
592.2949	11
592.5622	16
592.7495	9
592.9717	16
593.079	10
593.2319	8

NAME: Lutein 5,8-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)C(C)=CC(O)C1)C
INCHI: InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36?,40+/m0/s1
INCHIKEY: InChIKey=JRHJXXLCNATYLS-FXXITGBASA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000069;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1571
13.9761	1
14.9707	2
25.9538	4
26.9565	34
27.9444	4
28.9675	32
29.95	1
30.9505	5
36.9249	2
37.9524	7
38.9501	72
39.9539	22
40.9631	149
41.9639	8
42.949	242
43.2821	1
43.9533	7
44.9492	7
46.9551	4
48.3223	2
48.9204	2
49.943	26
50.9413	41
51.9619	17
52.9501	84
53.9677	10
54.9628	169
55.9664	8
56.9794	97
57.9216	3
57.9975	2
58.9416	29
60.9258	3
61.9442	8
62.5042	2
62.9456	27
63.6149	4
63.9272	8
64.1267	1
64.4588	2
64.9454	64
65.8685	13
65.982	12
66.6782	2
66.9666	110
67.3013	2
67.9567	8
68.3496	1
68.5418	1
68.9522	121
69.4507	1
69.8607	3
69.9553	1
70.2036	1
70.9408	43
71.4313	3
73.9466	8
74.9303	11
75.0691	1
75.3119	3
75.4485	4
75.7798	3
75.9371	10
76.1472	3
76.4605	3
76.5601	3
76.6908	1
76.943	173
77.112	5
77.3093	3
77.4697	2
77.6149	1
77.9543	50
78.2546	2
78.5481	1
78.9475	180
79.2156	1
79.936	34
80.961	195
81.2717	4
81.9308	31
82.2381	1
82.9479	54
83.9595	8
84.9468	65
85.8987	3
86.0594	2
86.9121	10
87.6138	2
87.9275	5
88.4765	2
88.9473	27
89.1929	1
89.6889	2
89.8918	5
90.073	4
90.2146	3
90.4038	3
90.6223	5
90.9475	386
91.4016	2
91.9459	42
92.3106	3
92.3944	3
92.5074	5
92.9503	230
93.2301	3
93.4163	2
93.9717	23
94.2816	2
94.9447	219
95.2311	1
95.9244	15
96.408	4
96.9488	43
97.8227	3
97.9915	2
98.5972	1
98.8579	4
98.9911	6
99.1987	2
99.9835	2
100.976	11
101.0463	5
101.1894	5
101.3213	3
101.6999	2
101.9429	19
102.1225	1
102.4555	1
102.6227	3
102.9554	73
103.3615	1
103.6577	2
103.9586	31
104.3535	3
104.4987	3
104.5858	2
104.9617	408
105.2106	2
105.3109	2
105.4659	1
105.9655	56
106.3945	1
106.976	165
107.1912	8
107.565	1
107.9589	31
108.3424	1
108.9766	156
109.3369	1
109.9608	33
110.2648	4
110.4346	2
110.5425	1
110.6845	1
110.9479	23
111.1045	4
111.8562	2
112.0302	5
112.2916	3
112.6481	7
112.9528	8
113.1613	2
113.3636	2
113.6122	3
113.8095	9
113.9123	11
114.0025	5
114.2786	5
114.3682	2
114.9337	192
115.1918	3
115.9299	55
116.2292	3
116.3554	2
116.9309	192
117.9576	53
118.1518	2
118.541	2
118.9431	373
119.3596	2
119.5631	4
119.9575	51
120.5265	3
120.9555	208
121.3853	4
121.915	33
122.2767	3
122.5479	2
122.9369	239
123.91	19
124.8935	112
125.2625	4
125.4554	7
125.6884	1
125.9137	14
126.2128	5
126.9464	54
127.2141	8
127.3758	5
127.5421	2
127.9331	208
128.218	4
128.9191	212
129.2751	3
129.4749	2
129.924	82
130.4362	3
130.9287	209
131.2823	2
131.4208	3
131.5684	2
131.949	77
132.3284	2
132.4294	2
132.9334	186
133.2038	5
133.5037	3
133.9288	27
134.2576	3
134.3992	8
134.9169	145
135.2179	2
135.925	56
136.2791	4
136.9363	74
137.2667	1
137.5106	1
137.9338	44
138.1247	4
138.2343	1
138.3866	2
138.9047	30
139.3003	2
139.5237	1
139.6887	3
139.9024	8
140.1438	5
140.2964	3
140.4082	3
140.9236	140
141.2225	3
141.4148	4
141.9135	125
142.2978	6
142.9322	318
143.2661	4
143.4165	1
143.9262	90
144.4514	4
144.9351	331
145.2128	4
145.9524	48
146.4137	4
146.9402	141
147.3085	2
147.4397	2
147.9289	24
148.1657	3
148.9492	70
149.4484	2
149.9618	31
150.2767	4
150.4462	3
150.9242	155
151.3279	1
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501.7199	3
501.9631	2
502.0954	2
502.1813	1
502.3873	10
502.5739	10
502.7986	4
502.8987	3
503.041	7
503.4073	18
503.6061	9
504.3944	565
504.8895	5
505.1069	9
505.3201	7
505.5576	12
506.037	7
506.1243	5
506.2781	3
506.4212	4
506.5922	2
507.113	1
507.2869	7
508.6557	2
508.7924	3
508.9741	1
509.2103	2
509.3877	4
510.0067	2
510.5077	6
510.6866	3
510.9048	3
511.2283	2
511.4674	3
512.0915	1
512.3312	4
513.0527	4
513.3483	3
513.5437	1
513.6747	1
514.3855	6
515.0082	1
515.1436	3
515.3075	2
515.6756	2
515.8815	3
516.3625	2
516.5305	4
516.8256	3
517.356	2
518.2224	2
518.4411	3
520.8468	1
521.1671	3
521.4095	5
522.4555	4
522.6064	2
523.7934	2
524.0815	4
524.1688	4
524.379	1
525.23	2
525.3423	3
525.5969	3
525.9473	4
526.1691	4
526.453	9
527.0823	1
527.3727	6
527.5451	4
527.7139	1
528.1438	6
528.2819	8
528.4485	10
528.6123	4
528.9878	1
529.6917	1
530.3098	4
530.5659	2
532.7571	4
533.0762	3
533.9313	2
535.3745	4
535.5792	3
535.9892	4
536.1316	2
536.2769	4
536.4457	4
536.8851	6
537.0726	1
537.3968	6
538.4524	5
538.7601	2
538.9169	2
539.133	5
539.4236	11
539.6118	12
539.79	4
540.1007	2
540.3655	8
540.5123	9
541.1335	2
541.3927	3
541.5881	3
541.684	2
542.0863	5
542.2065	3
542.2953	3
542.3884	3
542.6074	6
542.8952	1
543.019	2
543.2402	3
543.4715	2
543.707	1
544.2311	3
544.3979	4
545.1116	2
545.6314	3
545.8448	1
545.9837	2
546.1562	4
546.3718	5
546.5128	1
546.6016	1
546.7111	3
546.8128	2
547.0312	3
547.6033	3
547.7544	6
547.8883	4
548.0115	2
548.1138	4
548.275	3
548.434	5
548.7147	8
548.9323	2
549.1307	3
549.4587	4
549.6957	4
549.7838	3
550.2686	3
550.4326	3
550.6024	3
550.7706	7
550.8781	5
551.1008	3
551.3278	6
551.5785	25
551.8363	4
552.1479	8
552.347	5
552.5561	1
552.6879	5
552.8527	2
553.0253	3
553.2129	6
553.3447	6
553.5431	8
553.7043	8
553.8926	4
554.0545	12
554.2014	8
554.412	12
554.6304	13
554.8145	14
555.0652	8
555.3124	9
555.5466	4
555.692	11
555.831	4
555.985	4
556.1348	5
556.2709	5
556.4371	13
556.7308	12
556.912	19
557.0983	9
557.2917	6
557.5081	14
557.6929	7
557.8383	10
557.9637	4
558.165	8
558.3864	16
558.6393	12
559.1344	13
559.4273	10
559.6331	16
559.9417	13
560.3074	19
560.5303	15
560.7476	22
561.0977	25
561.5506	28
561.9121	28
562.1893	27
562.428	20
562.8717	29
563.0732	39
563.4633	24
564.1757	37
564.538	35
564.8618	34
565.5513	68
566.6262	999
567.4008	56
567.9412	17
568.1541	26
568.5358	30
569.5114	242
570.0303	10
570.3755	12
570.5042	10
570.6879	18
571.0589	15
571.3942	12
571.56	9
571.7673	10
571.9274	11
572.1526	7
572.3677	13
572.5007	12
572.7209	4
572.8903	6
573.1076	13
573.3342	9
573.4465	4
573.6767	12
573.9555	6
574.3394	13
574.6175	9
574.7812	9
575.0908	11
575.3182	13
575.8494	17
575.993	13
576.3777	18
576.5908	18
576.7753	18
577.0076	20
577.4896	18
578.4177	35
579.2607	35
584.441	999
585.0462	915
585.8494	336
586.5125	182
587.4664	110
587.8881	74
588.5698	37
589.5889	35
590.1214	22
590.3773	16
590.5681	15
590.9426	14
591.172	20
591.3871	8
591.6087	14
591.8503	8
592.0369	5
592.2305	5
592.5593	8
592.9353	7
593.1605	4
593.2963	2
593.4142	1

NAME: Anhydrolutein-I; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)(C)C=CC=C(C)C=CC(C1(C)C)C(C=CC1)=C
INCHI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36-37,41H,5,27-29H2,1-4,6-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1
INCHIKEY: InChIKey=UIUSQYGQZRBKCC-NHWXEJKLSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000070; CAS 92760-20-8;
Comment: PrecursorMz=550.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1646
12.965	1
13.9736	4
14.9799	8
22.9328	4
24.9344	3
25.9499	10
26.9547	82
27.9607	11
28.9644	84
29.9609	1
30.9526	8
36.9278	11
37.0521	1
37.9405	28
38.9396	185
39.953	20
40.9583	343
41.6927	1
41.971	7
42.9581	222
43.9321	4
44.9514	7
47.92	1
48.9274	5
49.93	52
50.934	116
51.6068	1
51.9452	41
52.2257	1
52.9483	210
53.8663	1
53.965	8
54.9543	399
55.9357	5
56.9725	142
57.9755	2
58.4959	1
58.9566	26
59.3535	1
60.9177	6
61.9273	32
62.151	1
62.3342	1
62.6417	2
62.9275	97
63.2803	1
63.9269	16
64.0487	1
64.9421	160
65.2241	1
65.3796	1
65.6096	1
65.9404	21
66.9485	266
67.1734	1
67.8367	2
67.9463	11
68.5255	1
68.9542	275
69.9239	1
70.3787	2
70.9394	35
71.3892	1
72.9402	3
73.9168	19
74.5928	2
74.7408	2
74.922	32
75.0872	3
75.2857	2
75.4788	2
75.5613	1
75.9296	16
76.117	2
76.223	1
76.4538	3
76.5737	4
76.9232	451
77.2285	4
77.5564	3
77.6594	1
77.9292	95
78.227	3
78.4536	1
78.6637	2
78.9375	450
79.1853	1
79.5218	2
79.9404	43
80.268	2
80.3258	1
80.4645	1
80.6066	1
80.9471	437
81.1772	2
81.4367	2
81.9527	9
82.1067	1
82.3696	1
82.4758	2
82.9548	96
83.413	1
83.9375	3
84.9413	131
85.1385	1
85.4934	1
85.5833	2
85.6533	1
85.9158	13
86.3016	1
86.7728	3
86.9229	15
87.9314	7
88.1054	2
88.3843	3
88.6319	2
88.925	48
89.1918	7
89.4945	4
89.9439	16
90.2908	5
90.4756	3
90.6299	4
90.9341	855
91.1907	3
91.2905	1
91.3879	2
91.471	1
91.5409	1
91.9387	76
92.2201	1
92.3281	2
92.6185	5
92.9524	597
93.1614	5
93.3947	1
93.6918	2
93.9567	28
94.1962	1
94.6279	2
94.9688	284
95.2495	2
95.3204	1
95.9505	4
96.1281	1
96.9575	29
97.925	5
98.9307	8
99.97	3
100.5448	1
100.9226	11
101.1949	3
101.3655	4
101.462	1
101.5932	1
101.9347	51
102.1373	1
102.419	3
102.5569	3
102.945	158
103.2561	3
103.3842	3
103.4639	1
103.5661	2
103.9466	72
104.1257	3
104.2351	2
104.4073	4
104.5504	3
104.9524	999
105.3208	1
105.6242	1
105.9661	109
106.4908	2
106.6478	3
106.9697	478
107.4366	4
107.949	19
108.2157	4
108.3328	4
108.4927	2
108.5777	1
108.9714	220
109.2112	1
109.4345	2
109.6381	1
109.9348	8
110.4129	1
110.9624	26
111.6952	1
111.8123	2
111.9719	2
112.2218	2
112.3881	5
112.5927	3
112.9357	14
113.0919	2
113.3776	4
113.5598	2
113.6515	3
113.9506	24
114.1821	4
114.2949	2
114.9275	423
115.2266	2
115.4087	4
115.5662	7
115.9377	178
116.1398	7
116.4214	6
116.9391	445
117.2385	3
117.4965	2
117.9432	92
118.2684	3
118.9469	895
119.2073	4
119.4581	4
119.5922	2
119.9496	93
120.2587	5
120.3525	2
120.4808	4
120.9555	416
121.2165	1
121.3317	2
121.4607	1
121.7705	1
121.9676	14
122.3479	1
122.9513	61
123.2519	1
123.4682	1
123.6463	2
123.808	5
123.96	5
124.5853	1
124.9243	11
125.0984	4
125.2653	1
125.4188	1
125.5102	1
125.9032	17
126.0611	3
126.2684	1
126.912	163
127.1715	6
127.4084	8
127.916	500
128.2222	9
128.361	8
128.4392	5
128.9163	568
129.2124	1
129.3593	3
129.4714	2
129.9227	235
130.4588	6
130.934	648
131.2781	3
131.5125	3
131.9464	128
132.1626	1
132.3481	2
132.4752	1
132.9447	427
133.2847	1
133.5208	2
133.933	27
134.22	2
134.4411	2
134.9543	154
135.1898	3
135.3137	2
135.5345	2
135.7466	2
135.9477	6
136.2267	2
136.4359	1
136.9293	28
137.2616	1
137.4797	1
137.5984	1
137.8995	7
138.0194	1
138.2383	2
138.4103	3
138.9232	64
139.434	2
139.9333	27
140.266	6
140.9189	362
141.2979	5
141.921	349
142.2644	3
142.4066	3
142.9304	612
143.4563	4
143.9495	220
144.9465	641
145.3164	5
145.5058	5
145.9557	61
146.4095	2
146.5124	3
146.9609	173
147.1886	2
147.5181	2
147.6992	3
147.967	11
148.1644	1
148.2574	1
148.4592	2
148.6135	3
148.9766	79
149.3673	2
149.4805	3
149.6537	2
149.7638	3
149.9508	15
150.1285	2
150.3012	2
150.5021	2
150.9465	41
151.1682	6
151.5427	6
151.9343	152
152.2321	6
152.9274	186
153.2486	3
153.4425	5
153.9527	118
154.3621	5
154.9613	410
155.2372	4
155.4465	4
155.9664	242
156.3601	3
156.973	561
157.3733	4
157.4973	3
157.9778	114
158.3709	5
158.9854	320
159.4355	6
159.6689	1
160.0051	36
160.2505	2
160.4121	1
160.5737	2
161.0099	66
161.3168	1
161.5328	1
161.6503	1
161.9984	5
162.1077	2
162.2884	3
162.4673	2
162.6348	2
162.9838	37
163.3374	2
163.555	3
163.9289	17
164.962	301
165.2236	3
165.5233	4
165.9833	125
166.2313	3
166.4208	2
166.5308	1
166.984	301
167.2647	1
167.517	2
167.9951	95
168.1837	6
168.3501	4
168.9937	374
169.3015	1
169.5022	3
169.9931	130
170.3973	2
170.9969	299
171.3171	6
171.4781	8
171.9925	42
172.2983	3
172.5058	7
173.0174	277
173.2885	5
173.5628	3
173.9858	15
174.3174	5
174.5506	3
175.007	83
175.3948	4
175.5817	3
175.9748	30
176.2063	2
176.4468	3
176.5518	3
176.7548	10
176.9966	39
177.1889	8
177.9504	184
178.3046	3
178.9583	243
179.4803	5
179.9623	125
180.4726	6
180.9664	277
181.3927	4
181.9819	105
182.282	2
182.3931	2
182.9814	309
183.336	3
183.9943	75
184.3063	2
184.4438	1
184.5813	4
184.9893	135
185.2702	2
185.3936	1
185.519	2
185.6662	2
185.9887	22
186.2646	4
186.9906	67
187.3064	2
187.4281	2
187.6933	2
188.0149	9
188.2546	5
188.3661	4
188.952	73
189.1796	4
189.3008	1
189.4707	2
189.5804	2
189.9524	29
190.3476	8
190.9476	123
191.2711	3
191.4495	4
191.9587	110
192.1931	6
192.4687	4
192.9582	217
193.3219	1
193.3958	1
193.955	110
194.9601	269
195.395	3
195.5693	4
195.9657	85
196.2946	2
196.518	2
196.9899	217
197.3557	3
197.5502	2
197.6873	2
198.0172	33
198.2594	2
198.4115	3
198.5404	4
198.9999	113
199.3409	2
199.4975	6
199.9915	20
200.2778	5
200.3913	5
200.4739	2
200.6371	2
201.0132	46
201.3972	3
201.9483	69
202.4073	3
202.9575	91
203.2953	2
203.4368	1
203.5744	1
203.9685	41
204.2522	6
204.4183	3
204.9586	106
205.2463	4
205.4067	2
205.5741	3
205.9751	97
206.305	2
206.4014	2
206.5055	3
206.9688	183
207.2386	4
207.4075	2
207.5629	1
207.9784	87
208.3863	3
208.4698	2
208.9924	183
209.407	3
209.7724	7
210.0251	35
210.1974	4
210.3828	3
211.0083	88
211.2793	3
211.394	3
211.6093	5
211.9899	17
212.2663	1
212.5361	5
212.9915	35
213.3335	2
213.5113	3
213.695	2
213.8066	3
214.0779	10
214.3681	5
214.4921	2
214.9661	78
215.2967	2
215.9463	43
216.9574	86
217.6146	4
218.0014	37
218.2297	2
218.4612	3
218.6042	3
219.0166	127
219.4096	3
219.6288	2
220.0336	45
220.3421	2
220.5549	2
221.0223	132
221.3329	3
221.4045	1
221.6279	5
222.0447	46
222.2329	4
222.3267	1
222.6192	5
223.0414	85
223.4864	2
223.6565	1
223.8149	4
224.0424	17
224.3396	1
224.6363	1
225.0588	47
225.6731	4
226.0338	19
226.3485	1
226.5242	1
227.0052	25
227.3744	3
227.5567	2
227.7103	5
228.0164	30
228.486	1
228.9934	52
229.3771	1
229.5016	1
229.6234	2
230.0073	23
230.5515	4
230.6356	2
231.0091	64
231.2791	3
231.5281	4
232.0153	40
232.3942	2
232.5788	3
233.0322	76
233.3513	2
233.4465	1
233.6019	2
233.763	5
234.0652	37
234.3152	5
234.4973	1
234.6135	2
235.032	79
235.5838	1
235.7496	5
236.0631	17
236.3146	1
236.4113	2
237.0515	61
237.3227	1
237.4782	1
237.6037	2
238.0624	11
238.5056	2
238.7632	5
239.0469	43
239.3058	2
239.6387	4
239.9362	10
240.107	9
240.2345	2
240.4235	2
240.5753	3
241.0189	31
241.4173	1
241.9939	20
242.2707	1
242.4592	3
243.0052	47
243.3293	2
243.4308	1
243.7411	3
244.0267	29
244.4766	2
245.0177	51
245.306	1
245.5491	2
245.6513	1
246.0294	22
246.4377	3
246.6881	4
247.044	68
247.6315	2
248.0596	22
248.4558	1
249.0572	43
249.5486	1
249.7336	2
250.0663	18
250.1877	7
250.4331	3
250.5722	2
250.7566	5
251.0888	37
251.5568	4
252.0252	20
252.5115	1
252.6047	1
253.0444	34
253.2157	12
253.7094	2
254.018	15
254.2563	1
254.4822	2
254.6142	3
255.0325	28
255.4128	4
255.5455	1
256.002	18
256.1841	8
256.3634	1
256.6571	2
257.0389	30
257.5298	2
258.0215	16
258.3397	2
258.4192	1
259.0392	48
259.4489	2
259.5331	1
259.6343	2
260.0539	21
260.5071	1
260.6249	2
261.0598	39
261.3861	3
261.6111	1
261.7151	1
262.0816	14
262.233	3
263.0577	29
263.4679	2
263.6516	3
263.7576	2
264.0835	11
264.2191	4
264.5287	2
265.0641	39
265.5127	2
265.7202	5
266.0226	12
266.2136	8
266.3876	1
266.4963	4
266.7513	7
267.0643	27
267.3391	1
267.5757	4
267.7643	3
268.0286	6
268.289	2
268.7518	2
269.0715	29
269.3929	1
269.7267	2
269.8775	9
270.0638	11
270.2831	2
270.4326	2
270.7658	3
271.072	29
271.4916	1
271.7511	1
272.0851	14
272.3025	1
272.8078	5
273.0846	31
273.5314	2
273.6237	3
273.7858	3
274.0758	12
274.1951	5
274.2999	2
274.4838	1
274.6077	5
274.6934	2
275.083	26
275.4608	2
275.5643	1
275.7918	6
276.0938	11
276.3675	3
276.6017	3
276.7711	2
277.0838	21
277.5818	1
277.8378	1
277.9962	7
278.1149	6
278.3016	1
278.4527	3
278.6797	2
279.0789	27
279.5687	3
279.7244	1
280.0663	9
280.166	5
280.2914	1
280.5912	1
280.7324	1
281.0612	14
281.3082	2
281.5399	1
281.8146	2
282.0728	12
282.1911	6
282.3608	1
282.7406	3
283.0768	25
283.2961	4
283.456	1
283.5901	2
283.7202	1
283.8385	2
284.1167	16
284.3228	1
284.4708	2
284.5706	3
284.7827	4
285.0873	22
285.2965	3
285.75	2
285.9051	2
286.0985	4
286.2813	2
286.4338	2
286.5922	1
286.754	2
287.0847	19
287.4182	2
287.8553	3
288.0811	7
288.1888	2
288.3004	1
288.4846	1
288.5923	1
289.0811	15
289.8328	1
290.0502	8
290.2173	4
290.3078	2
290.5668	1
290.6996	1
291.073	15
291.3168	1
291.4503	1
291.6208	1
291.8238	4
292.0352	7
292.2587	2
292.4953	1
293.0083	9
293.1888	6
293.9015	2
294.0774	4
294.205	3
294.6025	3
294.7863	2
295.0661	15
295.4021	1
295.5847	3
296.0424	8
296.1681	4
296.3507	1
297.0653	20
297.862	2
298.093	13
298.2525	3
299.0679	9
299.5359	2
299.6379	2
299.8571	2
300.1232	4
300.4755	3
300.7509	3
301.1337	7
302.0742	6
302.3603	1
302.518	1
302.728	2
303.097	16
303.2957	2
303.9788	3
304.1081	3
304.2048	1
304.7707	1
305.0909	12
305.3924	1
305.6887	2
305.9923	4
306.1593	3
307.0729	12
307.1989	7
307.4522	2
307.7181	3
308.0278	4
308.2287	2
308.3216	2
309.0286	11
309.1672	9
309.2786	3
310.0833	7
310.3925	1
310.49	2
310.833	2
311.0825	11
311.3844	3
311.4946	2
312.0168	2
312.218	2
312.5691	1
312.6587	1
312.7861	2
312.891	2
313.0695	14
313.1844	7
313.2607	3
313.418	1
313.732	1
314.0421	4
314.226	3
314.3322	2
314.562	2
315.0912	12
315.554	2
315.7791	2
315.9897	6
316.1783	4
316.341	2
316.4905	2
316.7854	3
317.1335	13
317.6802	1
317.8357	1
318.0848	4
318.2503	2
318.6237	2
318.7699	1
319.0762	12
319.6232	2
319.9787	2
320.1156	4
320.997	5
321.122	2
321.2696	2
321.5136	1
321.7496	1
322.1206	7
322.2416	2
322.4983	2
322.8022	1
323.1114	8
323.652	1
324.0571	3
324.2054	2
324.4315	1
325.0608	7
325.2458	5
325.8013	2
326.0953	3
326.2177	1
326.8319	2
327.0968	11
327.2352	3
327.6491	1
327.8517	1
328.0502	2
328.2196	4
328.3843	2
328.5723	2
328.7795	2
329.1329	6
329.8424	1
330.0829	4
330.3341	2
330.4995	2
331.1128	13
331.2497	5
331.4225	2
331.6245	1
331.9541	3
332.2466	3
332.3569	2
332.4633	1
332.8614	6
333.1013	13
333.3726	2
333.4856	1
333.7189	1
333.903	4
334.062	2
334.2627	3
334.7434	2
335.1158	6
335.4961	2
335.687	1
336.1186	5
336.5981	1
337.0517	12
337.2306	3
337.5433	1
337.8167	1
337.9284	2
338.134	4
338.4733	1
338.6083	1
338.7321	1
338.8206	1
338.9669	2
339.1799	7
339.2863	3
339.5192	1
339.9917	4
340.1474	4
340.2545	2
340.4149	2
340.8635	1
341.0764	7
341.2268	5
341.9264	1
342.1554	3
342.2706	1
342.7026	2
342.7871	1
343.0967	8
343.3091	3
343.5821	1
344.0368	10
344.2106	11
344.6208	2
344.746	1
344.8632	2
345.1076	13
345.2655	5
346.1253	5
346.2758	4
346.9386	4
347.0692	3
347.2357	5
347.3903	3
347.6528	2
348.0132	8
348.2897	4
348.8481	2
349.1433	10
349.3625	3
350.0583	4
350.2689	7
351.072	4
351.304	3
351.8266	2
351.9073	2
352.1666	3
352.3806	2
352.6199	1
352.7386	2
353.1173	6
353.212	2
353.472	1
353.6887	2
354.1115	3
354.1922	2
354.6631	1
355.1654	6
355.2714	7
355.3906	2
355.5851	2
356.2001	2
356.6312	2
356.7978	2
357.1743	11
357.4108	4
357.828	2
357.9846	2
358.2312	4
358.8184	3
358.9184	2
359.103	5
359.261	3
359.421	2
360.0136	2
360.1076	2
360.4916	1
360.7789	2
361.1983	9
361.3263	4
362.1298	13
362.3125	7
362.4759	4
362.68	2
363.1788	9
363.4402	1
363.669	2
363.8364	1
363.9445	2
364.1759	3
364.308	1
364.5014	1
364.9937	2
365.2038	4
365.3639	2
365.7349	1
365.9317	2
366.1024	3
366.2759	2
367.0012	4
367.098	3
367.194	1
367.5564	2
368.0075	2
368.1389	1
368.2862	1
368.9526	1
369.2025	4
369.2939	2
369.7311	1
369.9177	2
370.2496	3
371.0876	4
371.2489	3
372.0916	3
372.3809	2
372.5136	2
372.8376	2
373.0043	2
373.157	4
373.297	1
373.4024	3
373.9485	5
374.1212	7
374.2133	4
374.4727	2
375.1336	10
375.281	5
375.5538	1
376.1515	8
376.391	2
376.9326	1
377.2422	8
377.3923	2
377.838	2
378.0067	2
378.1408	1
378.2769	2
378.8148	2
378.9409	5
379.111	2
379.3993	1
380.0893	2
380.7714	1
381.1398	5
381.304	1
381.9314	2
382.1317	2
382.7692	4
383.153	7
383.2605	3
383.7646	2
383.8734	2
384.1452	6
384.7381	1
384.9344	2
385.2122	8
385.321	3
386.1317	2
386.2453	1
386.4089	1
386.8898	1
387.1442	3
387.3253	1
387.5924	1
387.738	2
387.919	1
388.1502	3
388.3813	5
389.1161	2
389.3459	2
389.972	1
390.161	3
391.0677	1
391.2027	3
391.2963	1
391.5014	1
392.165	6
392.3388	4
392.4337	1
392.7725	1
393.0786	3
393.1595	2
393.7824	1
393.9228	2
395.1668	3
395.8427	3
396.1395	20
396.318	5
396.653	2
397.1866	39
397.3437	16
397.5175	1
397.6506	2
397.9128	1
398.1622	5
398.3561	6
398.8911	2
399.265	7
399.4054	2
399.497	2
399.9129	2
400.0237	1
400.1198	1
400.2079	1
400.3415	1
401.164	10
401.2902	9
401.3983	2
401.5813	2
401.9699	4
402.2236	6
402.3906	3
402.8166	1
403.1352	6
403.3375	4
403.4417	3
404.2318	9
404.3773	5
404.4682	3
404.8963	1
405.1528	5
405.2964	4
405.5723	1
405.6831	1
405.8602	2
406.1855	2
406.2903	2
406.4807	1
407.265	2
407.7775	2
408.1496	2
408.2492	2
408.5813	1
408.9127	2
409.1586	2
409.4165	1
409.7613	1
409.8763	2
410.179	8
410.3019	7
410.6267	2
410.876	3
411.0718	5
411.3111	7
411.394	2
411.5424	2
412.0209	3
412.2515	3
412.7382	2
413.0035	4
413.0851	2
413.2181	8
413.3592	3
413.6259	1
413.7509	2
414.144	4
414.2831	2
414.4489	3
414.749	1
414.8085	1
415.0292	3
415.2906	4
416.2603	5
416.6569	2
416.8766	3
417.2145	3
417.4663	2
417.6687	1
418.1328	1
418.386	1
418.9777	2
419.2215	3
419.2997	2
419.5228	2
419.7519	1
419.8514	2
420.3203	1
420.4727	2
420.6196	2
420.8561	1
421.1714	4
421.3084	2
421.4046	2
421.5549	1
422.1302	4
422.2698	2
422.3987	2
422.5718	2
422.8384	2
423.1418	3
423.3262	2
423.55	1
423.6375	1
423.7993	1
423.8901	1
424.4889	1
424.5785	1
424.8745	1
425.1124	1
425.5582	1
425.8496	2
425.9666	2
426.1103	3
426.3375	2
427.0333	4
427.2158	7
427.3201	3
427.4965	4
427.6382	2
428.2071	42
428.3702	21
428.532	3
428.7727	6
429.2454	12
429.6559	2
430.1747	4
430.3485	1
430.495	2
430.628	1
431.0693	3
431.2077	3
431.5314	2
431.6424	2
431.9573	2
432.1312	1
432.2763	1
432.4542	1
432.5532	1
433.1009	2
433.2935	1
434.1603	1
434.767	2
434.9663	5
435.1309	6
435.2566	3
435.367	2
435.478	1
435.7101	4
436.07	4
436.2574	3
436.4393	3
436.6674	3
436.838	3
436.9671	4
437.1745	4
437.3967	3
437.6482	4
437.8657	5
438.0824	7
438.3039	3
438.5662	5
438.6478	2
438.9027	3
439.0794	2
439.2587	5
439.4534	4
439.614	2
439.7586	3
440.1949	1
440.3722	4
440.6841	3
440.9163	2
441.01	1
441.2342	3
441.4182	3
442.0052	3
442.1009	2
442.206	3
442.3586	3
442.5567	2
442.6959	1
443.2983	20
443.864	1
444.0788	4
444.3004	7
444.447	3
444.6599	1
445.1178	2
445.3501	2
445.4291	1
447.1478	2
447.2429	1
447.4344	2
448.0109	2
448.8647	1
449.2604	2
449.4908	3
449.6047	1
450.0875	4
450.3664	6
450.7288	1
450.9401	2
451.2102	4
451.4322	3
451.5458	2
451.6642	2
451.8735	2
452.0727	2
452.2927	2
452.4933	2
452.918	1
453.2985	3
453.4135	2
453.5412	2
454.1378	3
454.3083	2
454.5939	3
455.2065	6
455.4767	2
455.6787	3
455.8513	3
456.068	3
456.2867	5
456.7857	4
456.8988	2
457.3102	14
457.4567	13
457.5517	7
458.2862	278
458.7866	2
458.9505	4
459.1238	5
459.3232	5
459.4998	3
459.7862	3
460.1582	2
460.3315	2
460.4425	2
460.8754	1
461.1966	2
461.4696	4
461.9534	3
462.1863	1
462.6032	2
463.1935	3
463.2684	1
463.4331	2
464.2944	2
464.5294	1
464.8433	1
464.9805	2
465.2174	2
465.3459	3
465.8988	2
466.0461	1
466.1331	2
466.3312	2
466.5407	1
466.8527	2
467.2537	2
467.6112	2
467.6955	2
468.2458	4
468.4326	2
468.8765	2
469.2782	6
469.554	3
469.8165	2
470.1794	8
470.4211	5
470.62	2
471.2387	15
471.4517	5
472.5392	1
472.6805	1
473.3188	2
473.5505	2
473.8813	1
474.243	2
474.7366	2
474.9764	2
475.1901	2
475.7869	1
476.3717	2
476.8426	1
477.2705	2
477.3902	2
477.5473	1
477.8022	2
478.3238	3
478.4776	3
478.6495	2
478.8087	2
479.1592	4
479.3076	1
479.404	1
480.111	1
480.3872	2
481.1371	2
481.3699	2
481.5358	1
481.877	1
482.1004	1
482.289	1
482.3894	2
482.6175	2
482.9206	2
483.2156	2
483.4203	2
483.5775	2
484.339	22
484.6936	3
484.8555	3
485.1954	1
485.548	1
485.6571	3
487.1038	3
487.4257	2
488.1559	2
488.2255	1
488.4885	1
489.2621	1
489.4931	1
490.0359	1
490.2775	3
490.3592	2
490.4944	2
491.0205	2
491.1222	2
491.2729	3
491.4475	7
491.5861	2
492.2816	4
492.3653	3
492.7924	1
492.937	2
493.1245	1
493.2751	8
493.4713	3
493.8997	2
494.1173	4
494.2425	6
494.4139	5
495.5052	1
496.76	1
496.9288	2
497.9533	2
498.7536	2
498.9156	2
499.6584	2
499.9712	1
500.3516	1
501.166	1
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501.8887	2
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506.5378	2
506.8166	1
506.9549	2
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508.5119	2
509.0668	2
509.2627	2
509.4693	1
509.9206	2
510.2281	2
510.3251	1
510.9703	1
511.1448	2
511.4096	1
511.6115	1
511.8609	2
512.4246	2
513.3588	1
513.7413	2
513.9955	3
514.7538	2
514.9659	2
515.2635	2
515.4447	1
515.7009	1
515.8727	2
516.363	1
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516.9918	2
517.1897	6
517.4044	3
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518.1509	4
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518.678	4
519.2499	5
519.5543	3
519.6948	1
519.8159	1
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520.598	3
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523.4802	2
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524.4739	1
524.6505	5
525.0982	5
525.4589	3
525.6717	3
525.8309	3
526.2104	7
526.4152	6
526.5617	5
526.7424	3
526.9197	3
527.0315	3
527.3012	3
527.411	3
527.6639	7
527.8902	4
528.0327	3
528.2757	4
528.3747	2
528.4604	2
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528.8285	2
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529.287	7
529.4503	6
529.6517	6
529.8151	2
529.9717	9
530.2435	8
530.4597	7
530.718	10
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531.7911	4
532.35	48
532.6693	19
533.1406	23
533.4465	19
534.3021	46
535.3861	163
535.7838	14
535.9177	9
536.2397	14
536.5497	14
536.9548	11
537.1825	5
537.4946	7
537.9191	8
538.284	8
538.519	10
538.8987	10
539.0535	7
539.3635	10
539.8115	11
540.2214	12
540.5502	12
541.0491	10
541.2862	12
541.5112	10
541.7476	16
542.3149	14
542.7777	14
542.9324	18
543.2071	17
543.3946	20
543.6907	16
544.1776	31
550.3327	999
550.8977	767
551.7034	365
552.5968	182
553.4307	90
553.9008	65
554.2164	50
554.518	30
554.9286	33
555.2449	21

NAME: Anhydrolutein-II; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)(C)C=CC=C(C=CC(C(C)(C)1)C(C)=CC=C1)C
INCHI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-27,36-37,41H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1
INCHIKEY: InChIKey=HBHHQQIZEXNSHZ-NHWXEJKLSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000071;
Comment: PrecursorMz=550.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1226
12.9693	1
13.9366	1
14.9777	3
24.9486	1
25.9523	7
26.9572	59
27.9607	4
28.969	63
29.9263	1
30.9398	4
36.9291	6
37.9382	17
38.9433	144
39.9577	15
40.9611	290
41.9478	4
42.9624	169
43.9427	3
44.9457	5
48.9161	3
49.9315	43
50.938	88
51.9462	29
52.9503	167
53.9579	5
54.9609	359
55.9702	5
56.9746	110
57.418	1
57.9719	2
58.9618	20
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480.1551	1
480.4467	2
481.1063	1
481.3003	2
482.2496	1
482.4329	1
482.9641	1
483.2678	1
483.4277	1
483.5575	1
483.7375	1
483.874	2
484.3135	17
485.2663	1
486.632	1
487.2624	1
487.5268	1
489.4301	1
489.6758	1
490.3103	1
491.1751	2
491.4543	1
492.2107	2
492.4035	1
493.253	3
493.5081	2
494.3275	2
494.7031	1
495.3419	1
496.304	1
496.4895	1
496.604	1
496.981	1
498.258	1
498.4188	1
499.8292	1
500.2169	1
500.9711	1
501.4005	1
502.0602	1
502.2926	1
503.3288	1
503.776	1
503.8956	1
504.2244	1
504.3788	1
504.7839	1
505.211	1
505.2992	1
505.4857	2
505.86	1
506.1394	1
506.3313	2
506.5605	1
507.1093	1
507.3012	1
507.4369	1
507.5586	1
507.9403	1
508.1175	1
508.7111	1
509.248	2
509.3784	1
509.5154	1
510.0255	1
510.1185	1
510.9569	1
511.3822	1
512.0308	1
513.0913	1
513.5795	1
514.1098	1
514.4355	1
514.5399	1
515.2802	2
515.6995	1
516.04	1
517.2151	2
517.4238	1
517.9041	1
518.2532	2
518.4305	2
519.0801	2
519.2667	3
519.5737	2
519.7316	1
519.9343	1
520.1009	5
520.331	6
520.515	3
520.606	1
520.8314	1
520.9606	1
521.2502	2
521.5419	2
521.762	1
522.0758	1
522.3026	1
522.6927	1
523.6636	1
523.8897	1
524.0269	1
524.231	1
524.5314	1
524.6706	1
524.779	1
524.8928	1
525.0327	1
525.2481	2
525.3913	1
525.574	1
525.8216	1
526.0625	1
526.4346	2
526.5804	1
526.7477	2
526.8943	2
527.0549	1
527.4156	2
527.7269	3
528.0629	2
528.257	2
528.4711	2
528.6378	2
528.7455	1
529.0487	4
529.2836	2
529.7214	4
530.1611	4
530.4697	3
530.9061	5
531.4282	5
532.3507	31
532.6613	9
533.3569	17
534.3189	22
535.3593	96
535.8795	7
536.3301	9
536.8136	4
537.2147	4
537.4718	5
537.5769	2
537.7263	3
537.9914	4
539.0997	4
539.6234	6
539.8818	3
540.5127	4
540.8549	4
541.1014	6
541.5534	8
541.7403	4
543.2767	9
550.2919	999
550.8843	614
551.6098	268
552.4758	120
553.3063	62
554.0352	33
554.7855	16
555.3005	11

NAME: Anhydrolutein-III; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C=CC=C(C=CC(=C1C)C(CC=C1)(C)C)C)C
INCHI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
INCHIKEY: InChIKey=BMQNSHDVIYZULR-FKKUPVFPSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000072;
Comment: PrecursorMz=550.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 891
11.9639	1
13.9726	1
14.9786	4
22.9324	1
24.9431	1
25.9555	10
26.9572	60
27.9631	4
28.9652	57
30.9411	5
36.9346	9
37.9369	19
38.9433	134
39.9511	17
40.9602	290
41.9403	4
42.96	148
43.9364	3
44.9534	6
48.926	4
49.93	42
50.934	85
51.9431	25
52.9473	161
53.9507	6
54.9594	329
55.9748	4
56.972	107
57.342	1
57.9781	4
58.9504	18
59.905	1
60.9209	5
61.9284	20
62.6238	1
62.929	66
63.3243	1
63.9391	16
64.94	128
65.3678	1
65.9458	22
66.948	190
67.1212	1
67.5191	1
67.9517	6
68.958	206
69.4612	1
69.9609	3
70.4511	1
70.9448	29
71.6723	1
71.9688	1
72.9127	2
73.0846	1
73.9102	20
74.9242	23
75.0529	3
75.9258	20
76.127	1
76.3067	1
76.9249	384
77.125	3
77.9308	63
78.1238	3
78.9403	334
79.1719	1
79.6411	1
79.9477	32
80.3045	1
80.9505	326
81.1952	1
81.9482	8
82.386	1
82.9594	82
83.7731	1
83.9505	3
84.943	95
85.9215	9
86.9138	12
87.9239	5
88.035	1
88.9313	36
89.0948	4
89.9393	11
90.9393	766
91.2674	2
91.9444	57
92.1738	1
92.9593	476
93.3709	1
93.9642	23
94.1272	1
94.9694	223
95.314	2
95.9633	7
96.9616	23
97.1804	1
97.9192	5
98.9313	5
99.9424	2
100.9226	10
101.9435	39
102.9509	138
103.4338	2
103.9496	54
104.9595	999
105.354	1
105.9643	88
106.9733	361
107.2681	2
107.9632	17
108.1884	1
108.4267	1
108.9815	165
109.3493	1
109.9557	4
110.3896	1
110.963	18
111.2137	1
111.9653	1
112.9452	11
113.9314	13
114.9287	376
115.315	3
115.9365	141
116.9355	366
117.3066	1
117.9426	66
118.9517	978
119.3136	3
119.9562	78
120.1897	1
120.9603	273
121.3432	2
121.9391	13
122.1592	1
122.3127	1
122.9683	40
123.2416	1
123.4542	1
123.9612	3
124.9273	9
125.2391	1
125.4827	1
125.9063	16
126.9133	136
127.9215	438
128.9267	493
129.9319	203
130.9376	565
131.2627	4
131.9427	86
132.2964	4
132.9478	462
133.9312	28
134.9568	182
135.2181	2
135.9508	6
136.2162	1
136.9286	21
137.324	1
137.9106	7
138.4066	1
138.9152	52
139.9556	20
140.9245	347
141.931	356
142.9366	599
143.9445	189
144.9515	616
145.9607	43
146.9746	157
147.952	9
148.9697	51
149.9345	8
150.1935	3
150.9496	36
151.93	132
152.9375	184
153.263	4
153.9471	91
154.9595	374
155.9696	254
156.978	547
157.9854	114
158.9936	346
159.9881	32
160.4512	3
161.0074	49
161.2296	1
161.9561	5
162.5577	2
162.98	20
163.1419	3
163.9586	21
164.9703	296
165.9814	90
166.9846	245
167.9888	95
168.9925	340
169.9924	129
171.0064	284
172.0192	43
173.0123	221
173.9985	15
175.0248	130
175.9678	27
176.9725	33
177.9523	153
178.9595	242
179.9668	97
180.9689	252
181.3282	4
181.9768	106
182.9776	247
183.9931	59
184.9944	154
186.0022	24
187.0009	84
187.956	9
188.4334	5
188.9494	78
189.2495	4
189.9492	29
190.9386	104
191.3706	3
191.9542	97
192.17	4
192.964	227
193.9717	111
194.9749	258
195.9767	64
196.9834	205
197.983	30
199.0089	92
199.524	4
199.9715	13
201.0113	53
201.9496	73
202.9536	82
203.9498	35
204.3103	2
204.9599	112
205.9673	87
206.3509	2
206.9733	185
207.4004	1
207.9855	71
208.9931	184
210.0024	35
210.3763	3
211.0063	80
211.3104	2
212.0172	14
212.2585	3
212.9987	29
214.0429	5
214.9713	68
215.9749	38
216.2315	2
216.9762	75
217.9975	49
218.9965	93
220.0115	49
221.0184	120
222.0421	39
222.2401	2
223.042	83
223.3339	3
224.0117	16
225.051	42
226.0038	18
227.0339	20
227.9962	27
228.3739	3
228.9999	58
230.0281	31
231.0124	65
232.0107	32
233.014	86
234.0319	27
234.3263	1
235.0281	74
236.0416	19
236.4211	1
237.0567	49
237.3573	3
237.6644	1
238.065	14
239.0319	38
239.9905	10
241.0378	27
241.2596	3
241.4736	2
241.6653	3
242.0115	18
242.2517	2
243.0098	46
243.3646	3
244.0051	23
245.0269	50
245.4075	3
246.0268	22
247.0309	63
247.4538	2
248.04	18
248.3698	2
249.0585	44
249.3347	2
250.0407	15
251.0271	32
252.0161	20
253.0228	30
253.3444	1
254.0193	15
255.0397	31
255.2578	3
256.0139	12
257.0409	35
257.2722	2
258.0333	20
259.0478	38
259.3055	3
260.0079	15
260.469	2
261.0703	44
262.0843	11
262.4811	2
263.0782	38
264.0809	7
265.0549	26
265.3533	2
266.0206	14
266.3362	2
267.0393	27
267.929	9
268.4083	2
269.0557	25
270.0507	14
270.5307	1
271.0582	25
271.5634	1
272.0825	13
273.0727	27
273.3851	2
274.0916	9
274.6143	6
275.0718	38
275.5175	2
276.0529	7
277.0634	19
278.0951	11
278.3267	2
279.0684	17
280.0498	11
280.4433	1
281.0652	18
281.2613	3
281.538	1
282.0815	9
282.2624	2
283.0695	22
283.3377	1
283.5267	1
284.0559	11
284.603	1
285.0728	24
285.6437	2
286.0919	6
287.0722	19
287.3687	1
288.091	6
288.3103	2
289.0725	19
289.4437	1
290.0951	6
291.028	15
291.5938	1
292.0954	7
292.3181	1
293.0486	10
294.0741	8
294.3036	2
294.6475	1
295.0813	11
295.4722	1
296.0709	10
296.5776	1
297.0487	13
297.3346	1
297.5781	1
298.0711	8
299.0481	12
300.0352	7
300.2788	1
301.041	14
302.0602	4
302.571	1
303.0943	11
303.574	1
304.0835	5
304.283	1
305.063	8
305.5097	1
306.1249	4
306.3841	1
307.0689	10
307.4655	2
307.8036	1
308.0875	4
308.4383	1
309.0511	9
309.3191	1
310.0528	6
310.5192	1
311.0699	12
311.2842	1
312.054	4
312.5544	1
313.0914	12
313.4924	1
314.0474	4
314.3276	1
314.5374	1
315.0865	15
315.4677	1
315.7028	1
316.0169	4
316.2713	2
316.4154	1
317.1036	10
317.5301	1
318.0769	6
318.3187	1
318.744	1
319.0975	8
319.364	1
320.1083	4
320.5803	1
321.0908	5
321.4657	1
322.0461	4
322.5495	1
323.0761	7
323.7212	1
324.1775	3
324.5852	1
325.0961	9
325.3722	1
325.5957	1
326.0687	2
327.1001	9
328.0609	4
328.4182	1
329.1389	7
330.0563	6
331.1141	11
332.103	4
332.5782	1
333.12	7
333.3187	1
333.5706	1
334.058	4
334.4808	1
335.1085	7
336.1066	5
336.358	2
336.6028	1
337.1142	9
337.4475	1
338.1253	4
339.0993	4
339.6583	2
340.1174	4
341.123	8
341.7999	1
342.1634	4
342.628	2
343.15	8
343.5415	1
344.1314	10
344.6361	1
345.115	8
345.5619	1
346.102	4
347.1192	7
347.3817	1
348.0959	2
349.1559	8
349.4818	1
349.7724	1
350.1929	6
350.4508	1
351.1374	6
351.478	1
352.1592	3
352.6313	1
353.0733	4
353.32	1
354.1415	2
354.5426	2
355.1421	5
355.3873	1
355.7803	2
356.1614	2
356.5846	1
357.129	10
357.5788	2
358.1606	3
359.0204	3
359.2543	4
359.6923	1
360.2316	3
361.1396	5
361.5697	1
362.1525	12
362.4879	1
363.1648	17
364.1105	3
364.2986	2
364.7495	1
365.1905	5
365.4186	1
366.2899	2
367.0679	3
367.4062	1
368.1596	4
368.4095	1
368.7487	1
369.1939	5
370.037	4
370.4103	1
371.1642	3
372.2349	2
373.151	4
374.1426	2
374.7768	1
375.1743	8
375.4184	2
375.7693	1
376.1715	6
376.8472	1
377.1574	3
377.4276	1
377.838	1
378.0314	1
378.291	1
378.5112	1
379.1611	3
380.2822	2
381.1591	4
381.6931	1
382.0362	2
382.4882	1
383.1764	4
384.1231	6
384.4182	1
384.8015	1
385.1394	6
385.6189	2
386.2379	2
386.477	1
387.1883	3
387.7414	1
388.1862	3
388.7146	1
389.207	3
389.4107	1
389.704	1
390.0635	2
390.4524	1
390.7009	2
391.0464	2
391.3758	1
392.1917	10
392.4103	2
392.6736	1
393.0439	2
394.1347	2
394.3867	2
394.5652	1
394.8533	1
395.2196	3
395.6581	1
396.2391	4
396.663	1
397.1892	14
397.4814	1
397.662	1
397.8271	1
398.1849	4
399.1606	3
400.2346	1
400.451	1
401.1794	8
402.2183	8
402.4527	1
402.6984	1
403.2013	7
403.6868	2
404.189	2
405.1996	4
405.7018	2
405.8882	1
406.1735	1
406.4166	1
406.6678	1
407.1308	1
407.9278	1
408.326	1
409.1626	2
409.6825	1
410.189	7
410.58	1
411.2022	5
411.5771	1
412.1419	2
412.5229	1
412.8558	2
413.2141	3
413.5497	1
413.7636	1
414.1754	4
415.213	9
415.5072	1
415.6837	1
416.1741	5
416.6649	1
417.282	2
417.6279	2
418.1529	3
418.3626	1
418.7927	1
419.1915	1
419.5756	1
419.8481	1
420.2997	2
420.7232	1
420.8728	1
421.1995	1
421.4981	1
421.7266	1
422.2899	2
422.7515	1
423.127	2
423.5888	2
423.9763	2
424.1962	2
424.402	1
424.674	1
425.1712	1
425.619	1
426.1931	2
426.407	1
426.7011	1
427.1503	6
427.3816	3
427.562	2
428.2105	11
428.7252	1
429.2039	11
429.4579	3
429.7455	1
430.0457	1
430.3037	3
430.4876	1
431.1636	4
431.7514	1
432.2703	2
432.7705	1
433.0166	1
433.2447	1
434.066	1
434.4666	1
434.9021	2
435.2238	1
435.4245	3
435.8787	2
436.4299	2
437.0702	3
437.4957	3
437.9767	3
438.3447	3
438.6833	3
439.1985	4
439.8824	3
440.4679	2
441.0997	3
441.3459	2
441.5641	1
441.8258	1
442.2227	4
442.6872	1
443.2434	5
444.2274	16
444.4798	2
444.8667	1
445.2684	3
445.4933	2
445.7397	1
446.0805	1
446.3215	1
446.4621	1
447.2047	1
447.4759	1
447.7417	1
447.8924	1
448.3062	1
448.7662	1
449.1071	1
449.4185	2
450.2434	5
450.5356	1
451.1373	1
451.4877	2
451.721	2
452.4659	1
452.6859	1
452.9802	2
453.3359	2
454.0287	1
454.4026	3
455.2333	2
455.6245	1
456.2011	4
458.2501	408
459.0937	5
459.5071	2
460.3709	3
460.6867	1
461.1545	2
461.4281	1
461.9207	2
462.2566	1
462.5644	1
462.8662	1
463.0898	2
463.3541	2
463.6854	1
463.9337	1
464.18	3
464.4363	2
464.8821	1
465.212	3
465.5025	1
465.7194	1
465.9905	1
466.1612	1
466.506	2
467.0957	1
467.6359	1
468.2545	6
469.2923	3
469.6344	1
470.2785	7
470.5946	1
471.2856	10
471.536	2
472.0805	1
472.5312	1
473.1225	3
473.3094	1
473.8144	1
474.7715	1
475.1653	1
475.3435	1
475.5042	1
476.0703	1
476.3107	3
476.6309	1
477.2859	1
477.5005	1
477.6577	1
478.1265	2
478.4863	1
479.2595	3
479.6561	1
480.2775	2
480.5337	1
481.0394	1
481.2428	2
481.691	2
482.089	2
482.2629	3
482.7834	1
483.0825	1
483.3755	1
483.8452	1
484.3784	2
484.6146	1
484.9686	1
485.2837	1
485.89	1
486.5826	1
486.9887	1
487.7262	1
487.848	1
488.3968	1
489.3244	1
490.329	1
490.643	1
491.1878	3
492.2656	4
492.4443	2
492.5782	1
492.8433	2
493.2885	4
493.8475	1
494.2894	9
494.5511	2
494.7781	1
495.0091	1
495.2742	2
495.8434	1
496.3328	1
496.7359	1
497.427	1
497.9299	1
498.2969	1
499.9933	1
501.306	3
501.7079	1
501.9256	1
502.0991	1
502.4869	1
503.2947	2
503.532	2
503.645	1
504.2217	3
504.4082	1
505.2457	4
505.5786	3
506.3573	2
506.9102	1
507.4256	2
507.7611	1
508.3047	1
508.649	1
508.8903	1
509.0875	1
509.3777	1
509.6819	1
509.9921	1
510.2656	2
510.4949	1
510.7336	1
511.1435	1
511.4651	2
511.786	1
512.0275	1
512.2495	2
512.5557	1
512.7229	2
512.8994	1
513.3622	1
513.6617	1
513.8905	1
514.2342	2
514.4662	1
514.7699	1
515.2588	1
515.3872	1
515.8875	3
516.3162	2
517.3429	6
517.5776	2
518.0746	1
518.3884	4
518.6272	1
518.7984	1
519.3316	6
520.2975	19
521.1439	3
521.4175	2
521.6376	1
522.0297	1
522.2518	1
522.4672	1
522.7295	1
523.048	2
523.232	1
524.4772	3
525.4234	3
526.2753	4
526.9138	3
532.3547	40
534.3169	84
535.3566	165
550.2652	999
551.7255	311
553.4942	66

NAME: 5,6-Dihydroxylutein; FAB-EBEB; MS2; m/z
PRECURSORMZ: 602.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C2)C=C(C)C(C2(C)C)C=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)1)(C(C)(C)CC(O)C1)O)C)C
INCHI: InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-25,34-36,41-44H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39-,40+/m0/s1
INCHIKEY: InChIKey=FJRIGPREPNIRNO-VQFXDPJJSA-N
COLLISIONENERGY: 3
FORMULA: C40H58O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000073;
Comment: PrecursorMz=602.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1575
0.1166	1
0.6092	1
2.7235	1
8.4058	1
13.9612	1
14.9618	6
17.9242	1
18.9497	2
21.9153	2
22.8955	1
25.921	5
26.9366	25
27.9456	2
28.9367	14
30.9381	1
36.9168	2
37.9177	9
38.9228	48
39.9327	7
40.9366	96
41.8257	1
41.9234	5
42.6188	1
42.9194	333
43.9223	6
44.9311	6
46.8937	2
48.8894	1
49.9057	20
50.9145	47
51.3782	1
51.9198	12
52.9292	65
53.925	7
54.4641	1
54.9354	141
55.6964	1
55.9342	5
56.9394	51
57.9248	4
58.9454	25
60.9099	7
61.8947	12
62.5586	1
62.7264	1
62.914	33
63.4349	2
63.7003	1
63.9208	11
64.3269	1
64.5441	2
64.9144	69
65.9274	12
66.9325	98
67.9335	7
68.9297	145
69.4373	2
69.9407	15
70.9188	78
71.9539	2
72.9221	6
73.6236	2
73.8666	10
74.1578	1
74.3162	1
74.8981	14
75.0233	1
75.1815	2
75.3998	1
75.4911	1
75.8953	9
76.0646	1
76.2588	1
76.5334	1
76.9023	228
77.1799	1
77.5193	1
77.9036	47
78.0971	2
78.1992	3
78.2948	1
78.5195	2
78.6628	1
78.9192	216
79.1681	1
79.9278	52
80.4961	1
80.9329	275
81.1563	1
81.3307	2
81.5178	1
81.9018	34
82.403	2
82.6718	1
82.9367	275
83.9274	6
84.9202	127
85.8926	7
86.9015	108
87.7289	1
87.9082	7
88.3612	1
88.6563	4
88.8905	30
89.1243	2
89.2644	2
89.5057	2
89.6019	1
89.9176	16
90.0292	4
90.1758	2
90.3403	2
90.565	2
90.9097	511
91.3752	1
91.4897	1
91.9122	64
92.1266	1
92.2869	2
92.3634	1
92.4652	1
92.6219	1
92.9312	364
93.2185	1
93.6148	2
93.9223	30
94.2579	2
94.4525	2
94.9262	252
95.9235	23
96.933	78
97.0924	4
97.2083	1
97.5093	1
97.9116	9
98.1238	1
98.9141	22
99.5924	1
99.8729	2
100.4484	1
100.6228	2
100.8952	14
101.1407	1
101.282	1
101.6258	1
101.9088	33
102.1894	4
102.6138	2
102.9156	92
103.3028	3
103.4592	4
103.5633	1
103.9175	61
104.1297	3
104.3976	2
104.9314	604
105.1149	4
105.2579	2
105.6975	2
105.9377	77
106.5396	1
106.9414	322
107.1637	2
107.3461	1
107.4675	2
107.5387	1
107.9279	34
108.4024	2
108.5924	1
108.9451	193
109.4788	1
109.9346	20
110.0684	3
110.3985	1
110.9265	53
111.9551	5
112.1814	2
112.2952	4
112.8972	44
113.1417	1
113.2576	2
113.5017	3
113.5837	2
113.7337	4
113.8696	7
113.9798	4
114.2492	3
114.5354	4
114.8871	257
115.146	3
115.286	2
115.4229	2
115.4936	1
115.8871	110
116.2274	3
116.4694	4
116.9066	297
117.2049	3
117.3132	3
117.448	2
117.5808	1
117.9084	68
118.1098	1
118.2634	1
118.4273	1
118.5804	1
118.9189	562
119.2931	2
119.6539	2
119.9205	70
120.1444	1
120.3529	3
120.4313	2
120.5355	3
120.9197	291
121.3112	1
121.6258	1
121.9132	40
122.5106	2
122.9075	331
123.8967	14
124.0959	1
124.9101	143
125.3071	1
125.8746	20
126.0919	1
126.2355	1
126.4438	2
126.873	108
127.2024	2
127.4169	5
127.8728	294
128.2498	5
128.496	2
128.8785	363
129.1681	3
129.4179	1
129.6107	2
129.8894	157
130.1558	3
130.2733	1
130.5694	7
130.8938	382
131.1651	3
131.2946	2
131.4668	1
131.6199	1
131.9027	115
132.0928	1
132.2724	2
132.3987	1
132.9069	328
133.2685	3
133.4385	2
133.9005	41
134.2936	1
134.4097	3
134.5449	3
134.8973	147
135.2004	1
135.4857	2
135.8894	25
136.1875	2
136.364	1
136.4559	1
136.8845	64
137.2381	3
137.4428	2
137.9049	51
138.139	3
138.2497	1
138.4999	2
138.8835	67
139.232	3
139.4552	1
139.8512	14
139.9861	7
140.3856	3
140.8665	219
141.1772	2
141.4515	5
141.873	223
142.1374	2
142.4126	5
142.8839	417
143.1552	3
143.3013	3
143.5135	1
143.8938	178
144.1468	2
144.2296	1
144.4653	4
144.9009	532
145.2591	1
145.4797	2
145.5506	1
145.909	85
146.1418	5
146.2468	2
146.5292	2
146.9074	181
147.1331	3
147.3521	1
147.6409	1
147.9082	25
148.5264	1
148.9107	60
149.21	1
149.3892	1
149.4905	1
149.8846	18
150.0895	1
150.3064	2
150.5698	5
150.9032	48
151.1331	3
151.3631	1
151.5554	2
151.8736	77
152.0997	6
152.2498	2
152.3925	2
152.8826	144
153.1817	2
153.3831	2
153.5677	3
153.8872	68
154.1684	2
154.3133	6
154.4057	2
154.5474	2
154.8961	243
155.1593	3
155.6163	6
155.9087	151
156.2397	3
156.42	2
156.9174	385
157.2784	3
157.4502	2
157.5665	2
157.9217	97
158.3642	2
158.9309	288
159.487	5
159.7166	5
159.9342	44
160.4684	1
160.9343	113
161.3705	2
161.6861	2
161.9353	8
162.3046	2
162.9371	36
163.1477	4
163.3203	1
163.4563	2
163.8336	9
164.0451	3
164.309	3
164.5709	4
164.9051	216
165.2318	3
165.3924	5
165.9216	71
166.2104	1
166.5484	1
166.9301	154
167.1973	2
167.6215	2
167.9298	68
168.2334	3
168.4006	2
168.5856	2
168.9453	229
169.2192	1
169.3981	1
169.9501	99
170.1858	1
170.302	1
170.5751	3
170.958	196
171.4398	4
171.6689	3
171.9512	44
172.3072	1
172.5623	1
172.9581	133
173.457	3
173.9363	17
174.1679	2
174.2874	2
174.4869	3
174.972	65
175.2311	2
175.5531	3
175.9107	17
176.1959	3
176.6858	2
176.9445	21
177.2614	4
177.6749	5
177.9194	82
178.2255	2
178.4256	5
178.9196	158
179.9233	79
180.2615	4
180.3404	2
180.4714	6
180.5729	4
180.9332	229
181.3457	3
181.9397	90
182.156	4
182.2233	2
182.4699	1
182.9406	205
183.2182	3
183.3289	1
183.4898	2
183.6506	3
183.9332	54
184.1402	2
184.2702	2
184.3996	1
184.5461	2
184.9451	143
185.2087	1
185.2947	1
185.4407	2
185.9467	22
186.2751	1
186.5761	2
186.9543	47
187.1549	1
187.3857	1
187.5842	2
187.7007	1
187.9565	8
188.1282	1
188.466	3
188.613	1
188.9199	41
189.3015	3
189.416	2
189.5202	2
189.8929	22
190.2671	1
190.5363	3
190.9183	84
191.2201	1
191.3521	2
191.9035	57
192.2318	2
192.3666	3
192.9218	119
193.1653	3
193.3679	2
193.911	64
194.1913	1
194.3677	1
194.5802	1
194.9187	178
195.1874	3
195.3487	2
195.9229	44
196.1772	6
196.3497	3
196.5541	2
196.9333	175
197.3644	3
197.6203	2
197.9428	40
198.3027	1
198.4325	1
198.59	1
198.9431	67
199.3491	1
199.4755	2
199.9087	19
200.1975	1
200.6642	3
200.9525	30
201.2443	2
201.3409	2
201.883	38
202.1895	1
202.3835	2
202.6206	4
202.9099	39
203.25	1
203.9053	13
204.0424	2
204.6576	1
204.9089	48
205.287	1
205.4165	2
205.6575	3
205.911	49
206.2057	5
206.9108	93
207.2593	2
207.4001	4
207.5033	3
207.939	54
208.2856	4
208.483	2
208.9398	147
209.2636	3
209.3661	1
209.549	2
209.6474	1
209.9377	28
210.1813	2
210.5499	3
210.9486	75
211.3879	2
211.5975	3
211.9391	32
212.1844	2
212.4136	1
212.61	2
212.9587	55
213.1692	2
213.5418	2
213.6607	2
213.9292	11
214.1327	1
214.3468	2
214.5272	1
214.9204	39
215.6104	2
215.9114	21
216.9337	44
217.9102	23
218.3628	1
218.6158	1
218.9285	53
219.4073	1
219.7348	5
219.9416	21
220.5063	3
220.636	2
220.9525	108
221.2163	2
221.4998	3
221.9722	31
222.2642	2
222.5471	3
222.9621	82
223.5844	1
223.6547	1
223.7783	1
223.9708	15
224.1858	3
224.9652	73
225.4326	2
225.9607	11
226.4023	2
226.6168	2
226.9664	17
227.3569	1
227.4997	1
227.9431	24
228.2316	1
228.5751	2
228.9448	25
229.2644	1
229.4461	2
229.9328	9
230.3427	2
230.4632	3
230.6661	1
230.9501	30
231.3179	1
231.9727	19
232.3401	1
232.467	6
232.9956	71
233.2383	1
233.3692	2
233.9877	19
234.1939	2
234.5071	2
234.9977	55
235.4497	1
235.9744	15
236.6175	3
236.9796	32
237.5538	3
238.0289	10
238.425	2
238.6407	2
238.9658	21
239.1639	2
239.2478	1
239.4093	3
239.7147	3
239.8917	7
240.0046	9
240.1231	3
240.4814	5
240.9725	18
241.2647	3
241.4616	2
241.9839	11
242.3312	2
242.9596	17
243.1905	1
243.432	1
243.9364	15
244.6782	2
244.9637	32
245.1566	3
245.2626	1
245.5298	2
245.739	4
245.9843	24
246.4587	2
246.9812	51
247.3334	1
247.7783	2
247.999	12
248.1313	2
248.7561	4
249.0151	33
249.2698	2
249.3795	2
249.4992	2
249.9833	14
250.377	2
250.5915	4
250.998	30
251.2133	1
251.5426	1
251.9074	8
252.0845	3
252.6279	1
252.9957	23
253.922	8
254.0354	4
254.3169	1
254.5672	2
254.9472	9
255.2117	1
255.4032	1
255.6571	1
255.9061	6
256.0075	4
256.1402	2
256.3849	1
256.6198	1
256.7489	1
256.9738	16
257.2967	2
257.6835	5
257.9759	5
258.3727	1
258.5105	2
258.7121	3
258.9684	16
259.3348	2
259.99	14
260.1966	2
260.982	21
261.32	1
262.0268	7
262.4495	2
262.6548	2
263.0293	20
263.293	3
263.9753	11
264.1374	3
264.2355	1
264.4026	1
264.9913	16
265.1065	5
265.2202	3
265.8639	5
266.0182	9
266.5226	2
266.7729	3
267.0205	10
267.2909	2
267.5535	2
267.9897	6
268.1264	2
268.5741	2
268.7599	1
269.0112	10
270.0208	10
270.5877	1
270.993	11
271.315	1
271.8544	2
272.0125	8
272.4037	2
273.0102	17
273.475	1
274.0289	8
274.9994	17
275.2925	1
275.4394	3
276.0222	7
276.2212	1
276.3603	2
277.0253	17
277.4463	1
277.6297	2
278.0587	7
278.2475	2
279.0535	16
279.3592	1
279.5175	2
280.0371	5
280.6945	2
281.0082	12
281.5944	2
281.9917	8
282.6593	1
283.0025	8
284	7
284.3033	1
284.6324	2
284.7523	2
285.0307	13
285.4405	1
285.7032	2
286.0123	15
286.5914	1
287.0171	15
287.6571	2
287.9999	5
288.3571	1
288.6687	1
289.0059	18
289.151	1
289.3246	2
289.792	2
290.0343	6
290.3831	1
290.5576	1
290.8792	3
291.0601	13
291.3332	1
291.4283	1
291.7865	2
291.9717	3
292.104	2
292.3958	3
293.0402	14
293.3449	2
293.9709	5
294.1641	1
295.0036	5
295.2001	1
295.641	1
295.9876	4
296.1913	1
297.0354	11
297.2806	1
297.6817	1
298.0134	5
298.155	1
298.2744	1
298.7693	2
299.0296	25
299.4222	1
300.0323	5
301.0182	6
301.1964	2
301.3452	2
301.7774	1
301.9227	2
302.1102	5
302.9949	9
303.133	2
303.879	3
304.0179	2
304.7003	2
305.0569	9
305.8283	1
305.9615	2
306.1743	3
306.4307	1
306.8269	1
307.0562	7
307.2847	1
307.858	1
308.0988	3
308.7122	1
308.9868	4
309.9997	6
310.0965	2
310.4492	1
310.6084	1
311.0229	14
311.119	7
311.4474	1
312.0154	9
312.1223	2
312.7162	1
312.8497	2
313.0735	8
313.4939	1
313.8125	2
314.0127	2
314.7539	2
315.0152	10
315.2226	1
315.4279	1
316.0631	6
316.2943	2
316.4551	1
317.0072	8
317.1522	4
317.3059	2
318.0477	4
318.8672	2
319.0719	4
319.7622	1
320.0366	6
320.1487	2
320.2981	2
321.0619	8
322.0213	2
323.0549	4
323.5999	2
324.0104	3
324.4864	1
324.9668	7
325.1422	4
325.3465	1
325.737	1
325.9931	6
326.9944	4
327.9491	1
328.0772	2
328.1693	1
328.8335	2
329.0322	5
330.0182	2
330.7798	2
331.0757	5
332.0478	3
332.2357	3
333.0344	3
333.1835	2
333.8865	3
334.1012	6
334.8475	3
334.9419	4
335.0817	2
335.2142	1
336.0501	1
336.2036	2
336.4666	2
337.0749	6
337.2328	2
338.0062	2
338.1511	1
339.0017	5
339.6838	1
339.9861	1
340.9447	3
341.1549	2
341.3716	2
341.8855	1
342.0396	2
342.2743	2
342.6155	2
342.7127	1
342.9446	2
343.072	1
343.8497	2
343.9735	1
344.1075	5
344.1882	1
344.6973	1
345.0575	6
345.2599	2
345.9182	3
346.1055	4
346.7215	1
346.9413	4
347.1596	1
347.2821	1
347.9688	3
348.1878	2
348.3226	1
348.781	1
349.1053	4
349.5111	1
350.1022	5
350.3754	2
350.7056	1
351.0711	21
351.9659	2
352.2089	2
352.3596	1
353.0037	6
353.1284	2
353.3094	3
353.5294	1
353.8728	2
355.0638	4
356.0869	2
356.8958	3
357.0387	3
357.1664	3
357.3079	2
357.9307	3
358.7781	1
359.0055	4
359.1268	2
359.7809	2
359.9953	4
360.1801	3
361.1123	5
361.3759	1
361.7319	1
361.9811	2
362.1516	7
363.123	4
364.0701	6
364.3692	2
365.1141	5
365.7717	1
366.133	2
366.5236	1
366.828	1
367.0106	5
367.1029	2
367.6548	1
368.0726	2
368.2242	2
368.6614	1
368.8779	1
369.0771	3
369.1839	2
369.4741	2
370.1207	3
370.7624	2
370.9696	2
371.1161	4
371.6381	1
371.8446	1
372.0684	3
372.2308	1
372.9521	4
373.0294	2
373.3652	1
373.7949	1
373.9999	1
374.135	1
375.0717	4
375.2848	2
375.7045	1
376.0512	2
376.1256	1
376.9312	2
377.0952	2
377.3921	1
378.1804	1
378.8575	2
379.0259	2
379.1856	2
379.886	2
380.5524	3
381.0568	2
381.2281	2
381.6732	1
381.9528	1
382.0952	2
382.2404	1
383.0744	6
383.229	1
384.212	2
384.9797	2
385.091	2
385.9123	3
386.0453	1
386.4538	1
386.9658	3
387.1827	1
388.0157	2
388.1705	1
388.6052	2
389.0536	3
389.1425	2
389.944	1
390.1205	2
390.9011	1
391.1731	2
392.144	2
393.0609	2
393.1665	3
393.2512	2
393.8924	3
394.973	1
395.1235	1
395.2675	1
395.4239	2
396.0537	2
396.4395	1
396.7993	1
397.0955	4
397.2439	2
397.7102	1
398.1671	6
399.0896	3
399.1975	3
400.1122	2
400.935	2
401.1118	3
401.269	2
401.8818	2
402.1933	3
402.6019	1
402.9649	1
403.1308	7
403.23	3
403.9894	1
404.3865	1
404.7104	2
404.83	1
405.0249	2
405.1945	1
405.9859	2
406.9398	3
407.1761	2
409.1501	3
409.5945	1
410.0985	3
410.2921	2
410.4429	2
411.0528	1
411.2508	1
411.6424	2
412.2008	5
412.335	3
412.9893	3
413.1212	3
413.254	3
413.3918	1
414.8359	2
415.1466	5
415.6304	2
416.141	10
416.5893	2
417.0804	6
417.4845	1
417.859	2
417.9713	3
418.5306	1
418.9855	1
419.9455	2
420.0875	1
420.1998	2
420.5165	1
420.9179	2
421.1614	3
422.244	2
422.605	1
422.8507	2
423.0971	1
424.2612	4
424.8078	2
424.9912	3
425.6683	1
426.8769	2
427.0676	1
427.2329	2
427.3489	1
428.1691	5
428.3127	2
429.0763	3
429.1902	1
429.6572	1
430.1004	7
430.2513	7
430.6966	3
430.9955	3
431.1396	3
431.4139	1
432.148	1
432.2718	2
432.4709	2
432.9104	1
433.124	4
433.4817	2
435.1023	2
435.9061	2
436.1285	5
436.6137	1
437.1229	3
437.4214	2
438.2087	3
438.5282	1
440.1126	3
440.3786	2
441.014	3
441.2031	8
441.8669	1
442.0618	2
442.9923	8
443.167	9
443.2547	3
443.52	3
443.7055	1
444.1208	4
444.215	2
444.842	1
444.9805	1
445.1399	6
445.4386	2
446.041	4
446.2012	3
446.3194	2
447.0458	3
447.1792	3
447.3938	1
447.9405	2
448.1537	4
449.0883	11
449.2805	4
449.6053	2
449.9201	2
450.1492	6
450.4596	1
450.9441	2
451.0862	3
451.5838	1
452.4731	2
453.2267	1
453.8419	2
454.061	1
454.7248	1
455.0897	1
456.0388	2
456.149	1
456.329	2
456.506	2
456.9588	2
457.5147	2
457.7324	2
458.1098	5
458.3318	2
459.1026	6
459.2397	4
459.5649	1
460.0432	2
460.1695	1
460.4025	1
460.981	3
461.1458	2
461.2751	2
461.5487	3
461.7832	2
461.9944	5
462.2434	3
462.4191	2
462.6914	2
462.9738	2
463.1531	6
463.649	1
463.7804	2
464.1515	20
464.9248	3
465.1826	2
465.9705	2
466.1622	2
467.0486	2
467.2733	1
468.0905	3
468.4523	2
468.5857	2
468.9556	2
469.234	2
469.8163	1
470.1354	1
472.0015	2
472.3381	2
472.7682	2
472.9532	1
473.0845	2
473.7069	2
473.8237	2
474.2662	3
474.6819	2
474.8459	2
475.0424	2
475.3073	3
475.493	1
475.6214	2
476.0807	3
476.1707	2
476.77	2
477.1422	2
477.989	1
478.1719	2
479.7787	1
479.9449	1
480.2279	2
480.3375	2
480.5095	2
480.9436	2
481.0742	2
481.2194	1
481.4117	2
482.0157	2
482.1122	2
482.6196	1
483.159	5
483.3332	4
483.4915	2
483.6069	1
484.5195	2
485.1279	1
485.6202	1
486.1982	2
486.477	2
486.9505	2
487.0136	1
487.2322	2
487.3208	1
487.6919	2
488.1008	1
488.23	2
488.5837	2
488.9352	4
489.0964	2
489.4153	1
489.7414	2
490.0675	5
490.2426	5
490.3675	3
491.0263	2
491.1476	3
491.2449	1
491.9634	1
492.1159	4
492.2714	6
492.4406	1
493.1301	2
493.2543	2
494.8503	1
495.1276	5
496.0241	1
496.1403	2
497.0827	2
497.2061	3
497.3135	1
497.7085	1
498.0374	1
498.142	2
498.2523	1
498.3794	2
498.6924	1
499.1215	2
499.3481	1
499.5601	2
500.1018	13
500.3051	3
500.6334	1
500.9943	2
501.1294	2
501.3029	2
501.7982	1
502.0648	2
503.2625	1
503.4949	2
503.8334	4
504.1218	3
504.2787	2
505.3298	1
505.932	2
506.1274	1
507.1322	1
507.8987	2
508.2867	2
508.3928	2
508.6166	2
508.8542	1
509.0358	1
509.2589	1
509.4791	2
510.1432	6
510.4106	1
510.601	1
511.2892	3
511.4905	1
512.1243	2
512.4673	2
512.6461	2
512.9478	2
513.2057	1
513.3257	2
513.4703	2
513.6876	2
513.9006	2
514.2248	2
514.4472	2
514.7932	1
514.9684	2
515.4831	1
515.6953	2
516.1373	1
516.3634	1
516.6229	2
516.9457	1
517.1384	2
517.2263	2
518.0392	5
518.1846	14
518.2922	6
518.3845	3
518.5299	1
519.2221	1
519.5391	1
521.2116	2
521.6501	1
521.9922	1
522.2025	3
522.3902	2
523.0543	2
523.1485	1
523.3312	2
523.7133	1
524.0656	2
524.7551	2
525.1075	1
525.8978	2
526.079	5
526.2734	3
527.2363	2
527.4307	2
527.6881	1
527.8113	2
528.116	4
528.3538	4
528.6185	2
528.8477	1
528.9876	1
529.1617	3
529.4017	2
529.5156	2
529.6063	1
529.8064	1
530.0392	4
530.1422	2
530.2459	2
531.1823	1
532.0534	2
533.1176	1
533.3511	1
533.4389	1
533.5557	1
533.9808	1
534.2376	1
534.4327	1
534.8295	1
535.1451	1
535.4332	1
535.7553	2
536.2559	3
537.0815	2
537.7854	1
538.5262	1
538.9522	1
539.2512	1
539.9667	2
540.209	2
540.3651	2
540.5276	1
540.7678	2
540.9377	2
541.2164	3
541.3651	1
542.0582	2
542.2651	2
542.4545	1
542.6998	2
543.0243	2
543.2849	2
543.5628	1
543.8031	2
544.1733	10
544.4818	1
544.8701	2
545.1619	4
545.326	2
545.453	1
545.7441	2
546.0047	6
546.282	10
546.6109	2
547.4146	1
548.3518	1
548.4651	2
548.9	2
549.3654	1
549.8504	1
550.3253	2
550.4749	1
550.6129	2
550.7269	2
550.8575	4
551.1212	6
551.4588	5
551.7239	7
551.8568	3
551.957	1
552.0949	4
552.2256	3
552.4188	2
552.5118	2
552.7136	4
552.9809	4
553.2009	2
553.4529	5
553.8495	4
554.1887	7
554.4399	5
554.6592	7
554.8438	8
554.9963	7
555.1081	2
555.2744	3
555.4211	6
555.6165	5
555.8519	7
556.0385	9
556.337	4
556.7155	10
557.0518	7
557.3242	6
557.5385	4
557.6983	6
557.8915	7
558.1806	5
558.3848	6
558.4807	5
558.6078	8
558.8839	7
559.1061	6
559.3683	9
559.5878	7
559.8646	5
560.0309	12
560.1631	8
560.477	3
560.942	5
561.1774	6
561.5079	5
561.7615	9
561.9504	9
562.2759	7
562.5244	1
562.7286	6
562.9734	5
563.0948	4
563.2568	2
563.3499	1
563.6208	6
563.7611	5
564.0242	5
564.394	5
564.519	3
564.7566	3
565.1519	15
565.399	8
565.6265	5
565.9164	9
566.2238	27
566.4924	11
566.7805	5
566.911	2
567.2469	7
567.5617	4
567.7133	4
567.9861	3
568.1703	9
568.2958	6
568.4373	4
568.5469	3
568.6382	2
568.7827	3
568.9713	3
569.2354	15
569.4479	4
569.7142	3
569.881	3
570.1219	3
570.4012	7
570.6254	3
570.8228	1
571.4736	13
571.8226	15
572.197	17
572.5845	17
573.0525	22
573.7005	16
574.207	21
574.4965	14
574.887	23
575.162	18
575.5401	22
576.2658	23
576.8109	24
577.7689	29
578.9447	25
579.9514	34
583.2312	74
584.2432	999
585.0912	43
585.9713	23
586.5325	12
586.8535	17
587.1773	23
587.4939	22
588.1801	12
588.4756	16
588.6521	14
588.9607	13
589.4291	19
589.7559	18
589.9302	12
590.5859	18
590.8829	8
591.0906	9
591.516	17
591.8601	15
592.0446	16
592.4344	15
592.722	12
593.3123	23
593.8931	13
594.1443	17
594.5459	19
595.1638	21
596.0047	28
596.3998	21
598.3307	30
602.2354	999
602.8899	258
603.5509	107
604.2141	60
605.1636	33
606.0877	24
606.3805	14
606.6355	12
606.8985	11
607.5458	12
607.6505	4
607.7783	7
608.1111	10
608.2411	5
608.3625	2
608.5587	3
608.8558	5
609.0585	1
609.3325	5
609.5126	7
609.7219	5
609.9312	2
610.2182	3
610.4478	4
610.6629	2
610.9361	3
611.1955	1
611.5428	3
611.9287	3
612.2281	3

NAME: 3'-O-Didehydrolutein; FAB-EBEB; MS2; m/z
PRECURSORMZ: 566.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C=C(C=CC=C(C)C=CC(C=1C)C(C)(C)CC(C1)=O)C
INCHI: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,36-37,42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t36-,37+/m1/s1
INCHIKEY: InChIKey=OABQIJAIRYEICK-HRAWYTEHSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000074; CAS 97134-08-2;
Comment: PrecursorMz=566.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1355
12.9358	1
13.9683	2
14.9671	5
24.9503	1
25.9406	9
26.9465	72
27.1519	1
27.9543	10
28.953	66
29.9193	2
30.933	5
36.9249	8
37.9243	24
38.9335	186
39.232	1
39.9454	24
40.9502	313
41.9451	7
42.9426	161
43.9434	4
44.9392	7
48.4068	1
48.9132	3
49.2299	1
49.9218	62
50.4391	1
50.9307	137
51.9338	48
52.9442	222
53.958	10
54.9579	361
55.9619	11
56.9677	115
57.4446	1
57.9632	1
58.9585	25
59.8199	1
59.9299	1
60.9265	8
61.0442	1
61.9225	39
62.5233	1
62.9262	118
63.1379	2
63.3348	1
63.9403	26
64.1	1
64.3829	1
64.9395	190
65.9422	33
66.2996	1
66.9544	223
67.9484	10
68.9558	241
69.1691	1
69.9469	3
70.4514	1
70.9523	45
72.9333	2
73.2599	1
73.5478	1
73.9085	28
74.9285	48
75.1715	2
75.3018	2
75.5196	1
75.9268	33
76.2891	2
76.9293	533
77.3067	4
77.9366	107
78.947	418
79.21	1
79.3741	1
79.5758	1
79.9497	48
80.271	1
80.4533	1
80.9588	329
81.2163	2
81.4532	1
81.9407	10
82.3389	1
82.4548	2
82.9512	151
83.9544	3
84.388	1
84.9548	112
85.4086	1
85.5445	1
85.9161	11
86.9084	22
87.9313	11
88.1748	1
88.9327	67
89.2532	4
89.9438	24
90.1312	4
90.4218	3
90.9451	999
91.1934	2
91.9548	81
92.1346	2
92.3866	1
92.9625	475
93.2884	1
93.4797	1
93.7038	2
93.9729	30
94.334	1
94.4775	2
94.9771	222
95.2981	1
95.487	1
95.9584	11
96.3258	1
96.5585	1
96.9662	30
97.9276	8
98.4989	1
98.937	8
99.9096	3
100.9562	18
101.2021	2
101.4482	3
101.94	58
102.3637	2
102.9535	177
103.2629	2
103.3941	1
103.9608	79
104.2658	3
104.9694	979
105.4035	2
105.9798	97
106.434	2
106.984	357
107.2395	1
107.4484	1
107.5697	1
107.9581	44
108.3436	1
108.5137	2
108.99	234
109.2176	2
109.3911	1
109.5053	1
109.968	6
110.1786	1
110.458	1
110.9689	24
111.5267	1
111.9608	4
112.4931	3
112.9429	16
113.1168	3
113.9297	16
114.119	5
114.9331	514
115.9444	165
116.9407	451
117.4442	2
117.9468	83
118.1941	1
118.9562	782
119.9562	73
120.196	1
120.4555	2
120.9571	299
121.3929	1
121.5015	2
121.9421	29
122.2926	1
122.4892	2
122.9552	88
123.5089	1
123.7358	1
123.9583	3
124.2038	1
124.946	20
125.1248	2
125.2609	2
125.3861	1
125.9031	24
126.2413	2
126.9164	158
127.9207	508
128.9269	583
129.3589	3
129.928	205
130.3078	2
130.9386	499
131.2236	3
131.5422	2
131.9402	95
132.1353	3
132.3325	3
132.9513	396
133.2886	2
133.9591	35
134.1437	2
134.2367	1
134.371	1
134.9377	266
135.4223	2
135.9261	12
136.1936	1
136.2999	1
136.948	153
137.3436	2
137.6342	1
137.9432	13
138.3184	2
138.9082	65
139.3814	2
139.9204	24
140.1143	7
140.9188	406
141.9292	344
142.3191	3
142.9394	562
143.2056	4
143.9428	170
144.2119	2
144.4726	5
144.953	559
145.3199	4
145.454	3
145.5743	2
145.9467	67
146.361	2
146.9622	193
147.259	2
147.4169	1
147.5886	1
147.9571	19
148.1466	1
148.5414	2
148.9653	98
149.287	1
149.9358	11
150.3241	2
150.9617	64
151.1617	7
151.9228	161
152.4481	6
152.9354	221
153.3011	3
153.9411	109
154.9608	383
155.9728	219
156.9817	447
157.3592	4
157.9763	108
158.4004	2
158.9789	490
159.4928	3
159.995	36
160.5253	2
161	106
161.3536	1
161.5426	1
161.9819	9
162.9826	34
163.3247	3
163.9793	25
164.9735	353
165.9744	111
166.9881	264
167.3346	2
167.4972	2
167.9968	105
168.2599	4
169.0031	310
170.0155	105
170.3349	4
171.0153	214
171.3509	3
171.5334	5
172.0071	62
172.3117	2
172.5323	2
173.021	147
173.2911	3
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537.449	5
538.2631	5
539.1718	5
539.6067	4
540.0783	6
540.3384	6
540.5845	5
541.3445	7
541.979	8
542.6016	10
543.6337	9
544.6336	10
545.6906	11
546.1088	10
547.3852	30
548.3351	265
549.2809	18
549.7796	10
550.2966	28
551.332	69
551.7955	7
552.5307	7
552.9792	8
553.5833	7
554.1439	8
555.1614	8
556.7247	10
566.3095	999
567.1776	269
567.7835	132
568.4916	73
569.2252	30
570.2801	19
571.4118	12
571.8107	9
572.3062	7
572.8375	4
573.5607	4
573.8842	3

NAME: Luteoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C)C
INCHI: InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40-/m0/s1
INCHIKEY: InChIKey=YNNRPBRNWWIQPQ-MAAFUUECSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000075; CAS 1912-50-1;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 550
14.0136	1
15.0204	6
26.0103	6
27.0171	43
28.0218	4
29.0265	52
30.0087	1
31.0106	7
37.0066	3
38.005	13
39.0197	114
40.0281	14
41.0359	252
42.0306	11
43.0175	999
44.0228	9
45.0299	13
49.0092	1
50.0093	24
51.0189	64
52.0264	28
53.0325	128
54.0406	7
55.0447	284
56.0493	9
57.0639	223
58.0544	5
59.046	49
60.0829	1
61.0136	5
62.0161	16
63.0271	48
64.0288	11
65.0371	97
66.0459	21
67.0486	178
68.0552	10
69.0504	232
70.0493	11
71.039	78
72.0386	1
73.0146	3
74.0095	10
75.044	17
76.0155	12
77.0332	269
78.0462	57
79.0466	261
80.0434	45
81.0591	251
82.0458	15
83.0593	161
84.0623	5
85.0586	191
85.541	1
86.0294	7
87.0443	131
88.0322	4
89.0361	25
89.3501	3
90.0507	10
91.0582	548
92.0681	54
93.0764	419
94.0787	31
95.0804	338
96.0712	26
97.0711	58
98.0469	6
99.0745	11
100.0336	2
101.0806	12
102.0561	24
103.0627	94
104.0671	40
105.0789	641
106.0843	68
107.0901	305
108.0891	37
109.0892	238
110.0911	14
111.0764	41
112.0732	3
113.0787	28
114.049	9
115.0507	249
116.0582	92
117.0631	248
118.0695	53
119.0745	564
120.0811	69
121.0792	297
122.0672	53
123.0695	207
124.0632	19
125.0496	254
126.0286	17
127.0437	87
128.047	271
129.0503	330
130.0577	131
131.0636	348
132.0663	76
133.0717	310
133.5159	4
134.0682	46
135.0629	216
136.0662	100
137.0575	100
138.0388	8
139.0388	46
140.0561	14
141.0407	226
142.0529	204
143.0588	392
144.0673	132
145.0754	446
146.0727	63
147.0725	237
148.0703	29
149.0721	127
150.0719	24
151.0638	252
152.0641	112
153.0623	132
154.0719	67
155.0809	254
156.0879	171
157.0988	403
158.0971	83
159.1098	273
160.1069	45
161.1049	124
162.1067	42
163.1123	121
164.1053	24
165.0915	344
166.0936	74
167.1025	165
168.1168	74
169.1212	238
170.1325	97
171.1359	238
172.1303	58
173.1346	141
174.1305	30
175.1302	115
176.1125	25
177.1166	50
178.0896	105
179.1027	184
180.118	192
181.1204	398
182.1173	86
183.1241	226
184.1254	60
185.1228	146
186.1255	42
187.1242	82
188.1143	22
189.1097	106
190.1225	53
191.1008	101
192.101	68
193.111	247
194.1063	80
195.1099	201
196.1125	65
197.1187	176
198.1179	45
199.1268	99
200.1148	26
201.1172	52
202.0817	47
203.1035	86
204.0952	25
205.0982	77
206.1063	56
207.1165	172
208.1256	85
209.1199	143
210.1192	46
211.133	113
212.1365	32
213.1281	66
214.1572	16
215.1111	73
216.1212	28
217.1162	63
218.1256	27
219.1355	94
220.1474	42
221.1582	310
222.1478	41
223.1626	82
224.1624	30
225.1657	54
226.1476	20
227.1642	37
228.1439	22
229.1473	56
230.1559	20
231.1601	63
232.1633	33
233.1765	78
234.1814	66
235.1757	66
236.1735	21
237.1795	62
238.1905	25
239.1755	46
240.2123	47
241.1652	33
242.1918	14
243.1642	37
244.1713	18
245.1725	46
246.1834	25
247.1916	89
248.1783	21
249.195	44
250.1932	17
251.1981	36
252.1846	19
253.1839	33
254.1835	11
255.1819	26
256.1916	11
257.1828	36
258.1806	17
259.2069	44
260.1844	14
261.1983	37
262.211	12
263.2051	34
264.2121	17
265.2037	27
266.2113	11
267.2098	22
268.2086	15
269.2187	26
270.2133	10
271.2209	52
272.2255	23
273.2226	33
274.2468	32
275.2255	25
276.2282	9
277.2248	24
278.2484	9
279.2421	19
280.2329	5
281.2287	22
282.231	8
283.2353	25
284.2461	13
285.2492	38
286.2463	37
287.2548	55
288.2587	8
289.255	18
290.2642	8
291.2562	19
292.2185	6
293.2411	16
294.238	6
295.2374	14
296.2418	6
297.2416	29
298.2496	21
299.2484	89
300.2331	15
301.2387	14
302.246	4
303.2251	12
304.2155	7
305.2204	10
306.2207	4
307.2133	12
308.2331	4
309.2341	19
310.2575	7
311.2383	29
312.2621	26
313.2481	25
314.2312	4
315.2477	9
316.2232	4
317.2418	10
318.2367	5
319.2462	14
320.2574	8
321.2402	11
322.2423	5
323.2446	14
324.2662	7
325.2482	61
326.2511	8
327.2621	11
328.2177	3
329.2577	6
330.2916	4
331.2461	8
331.6613	2
332.2581	5
333.2463	10
334.2905	6
335.2617	13
336.2855	10
337.257	26
338.2826	8
339.3049	9
340.294	22
341.2355	4
342.2393	3
343.2448	4
344.2266	2
344.6658	1
345.2738	6
345.6908	1
346.2559	5
347.243	8
348.2716	6
349.2813	13
350.2943	8
351.2869	29
352.2859	451
353.2931	25
353.7616	2
354.2988	2
355.2776	4
356.2597	2
357.2851	4
358.2499	2
359.2676	6
360.2791	4
361.2827	10
362.3264	8
363.2936	15
364.3105	12
365.3019	71
366.3172	12
367.3083	7
368.2772	2
369.267	4
369.7507	1
370.2776	1
371.2086	4
372.2611	3
373.3105	6
374.3074	6
375.3076	9
376.3176	10
377.3244	20
378.3315	12
379.3274	20
380.3379	3
381.3295	2
382.3005	1
383.2891	2
385.1756	4
386.3388	2
387.304	9
388.3508	4
389.3306	10
389.8165	1
390.3473	12
391.3305	30
392.3267	19
393.3405	2
393.7324	1
394.3641	1
395.2967	2
397.3253	2
399.316	4
400.2523	6
401.304	6
402.3798	6
403.3373	12
403.8129	1
404.3301	10
405.3518	25
406.3609	2
407.298	2
407.7145	1
408.2816	1
409.3375	2
409.831	1
410.4592	1
411.3486	3
412.2413	1
413.3354	3
414.2853	2
415.2897	4
416.3742	2
417.3597	11
418.3645	39
419.3726	66
420.3727	73
421.3266	2
422.2165	1
423.2346	2
424.2384	1
425.2919	3
426.3936	3
427.3705	7
428.3795	3
429.3518	5
430.3399	3
431.3689	3
432.3756	2
433.3584	12
434.3477	2
435.3658	2
436.2464	1
437.3817	1
438.3857	2
439.3723	4
440.3541	8
441.3889	3
442.3453	16
443.337	2
444.3881	4
445.3592	8
445.7358	1
446.3993	3
447.3658	7
448.3563	34
449.3197	4
450.1389	1
450.5798	1
451.3751	1
451.63	1
452.2746	1
453.3571	6
454.3658	95
455.3474	6
456.4205	2
457.3894	4
458.3857	1
459.3628	2
460.3094	1
461.3236	3
461.6911	1
462.3989	1
463.3811	3
463.7664	1
464.4373	2
465.3491	2
466.4253	2
467.3599	3
468.3827	2
469.359	2
470.4525	2
471.4387	4
472.4201	3
473.3808	11
474.2966	2
475.3184	3
475.7948	1
477.4583	4
478.3841	2
479.3869	3
480.3738	9
481.3944	25
483.4102	4
485.1406	6
486.2483	3
487.4412	5
489.4659	4
490.8679	6
492.3582	3
493.3959	8
494.4136	8
495.4096	2
496.3961	2
497.4356	2
498.4624	2
499.4683	6
502.4673	12
505.4044	15
506.4237	9
507.4302	66
508.44	43
509.4065	2
510.3409	1
511.3942	2
512.5247	2
513.4144	2
514.4631	5
515.4011	4
516.4227	2
516.8387	1
520.4549	613
521.4594	11
522.0298	3
523.344	1
524.4675	1
525.4437	2
526.4311	8
527.4988	2
528.4094	1
529.4723	1
530.4199	1
531.4589	1
532.3729	1
533.2485	1
534.3984	1
534.9806	1
535.5483	1
536.5091	1
537.3576	1
538.5944	1
539.528	2
540.4633	2
541.4741	3
542.4481	9
543.3867	3
544.2997	2
545.3781	1
546.3138	2
547.4083	1
548.3264	1
548.7581	1
549.5078	1
550.0856	1
551.3971	1
552.2688	1
553.3573	2
554.5486	2
555.5024	7
556.5526	5
557.4614	7
558.3591	3
559.4753	2
559.9057	1
560.8131	2
564.0128	3
565.6818	3
567.451	7
568.4279	3
569.4562	4
570.5182	8
571.5692	5
572.5447	7
582.5383	161
583.524	40
585.457	273
600.3367	999
604.6078	38

NAME: Lycopene 1,2-epoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(CCC(O1)C1(C)C)=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C
INCHI: InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14+,23-15+,27-16+,28-17+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
INCHIKEY: InChIKey=GTXHICADEVOUIY-KSHBURSTNA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000076; CAS 51599-09-8;
Comment: PrecursorMz=552.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1572
13.9676	1
14.9737	7
22.9327	4
24.9354	1
25.9516	8
26.9595	56
27.964	5
28.9677	42
29.9814	1
30.9492	7
35.8978	1
36.9252	5
37.9451	16
38.9473	104
39.3768	1
39.9547	15
40.9655	366
41.9697	14
42.9724	530
43.9853	2
44.9614	6
47.9161	1
48.9309	3
49.9414	23
50.6151	1
50.9489	57
51.5108	1
51.9576	23
52.9643	131
53.9668	5
54.9801	301
55.977	2
56.9902	25
57.972	2
58.9776	173
59.9773	1
60.9672	2
61.9385	14
62.5639	1
62.954	51
63.1082	1
63.3219	1
63.4302	1
63.6378	1
63.953	12
64.7484	1
64.9646	95
65.2243	1
65.5361	1
65.9662	22
66.6055	1
66.9787	166
67.2005	1
67.9821	11
68.3912	1
68.6857	1
68.9912	999
69.2738	1
69.9779	7
70.6101	1
70.9696	275
71.9871	6
72.9839	10
73.9117	11
74.9356	21
75.096	1
75.3434	2
75.4569	1
75.6098	1
75.9468	15
76.2114	1
76.348	1
76.5819	2
76.9488	321
77.1758	2
77.2616	1
77.5044	1
77.9577	63
78.1246	2
78.4624	2
78.9657	348
79.1582	2
79.5884	1
79.9765	48
80.1562	1
80.4297	1
80.514	1
80.9801	489
81.2864	1
81.519	1
81.9842	10
82.1778	2
82.3896	1
82.4545	1
82.9894	46
83.1801	1
83.338	1
83.4972	1
83.996	1
84.6528	1
84.9728	45
85.9338	5
86.7206	1
86.9445	9
87.9159	4
88.305	1
88.5028	2
88.9309	31
89.2743	5
89.5083	3
89.9511	9
90.2562	3
90.4832	3
90.9611	779
91.3015	1
91.4511	2
91.5758	1
91.6728	1
91.9739	75
92.3163	1
92.4893	2
92.9861	575
93.3205	1
93.9765	25
94.2308	1
94.4515	1
95.0003	224
95.421	1
95.9878	3
96.4788	1
96.9959	21
97.6756	1
97.9482	5
98.7423	1
98.9739	8
99.9246	1
100.9306	10
101.2031	2
101.4352	1
101.5984	1
101.9614	38
102.1608	1
102.4251	2
102.9724	136
103.249	2
103.5292	1
103.638	1
103.9758	57
104.363	2
104.5448	2
104.9887	996
105.2775	1
105.4145	2
105.6228	1
105.9978	84
106.3753	2
106.6249	2
107.0034	456
107.264	2
107.3602	1
107.9983	19
108.2296	1
109.0139	108
109.9691	4
110.5323	1
110.9849	15
111.9318	1
112.4699	2
112.9586	8
113.2445	2
113.4177	2
113.9432	10
114.1767	2
114.2811	3
114.4613	2
114.9557	343
115.3206	3
115.9601	131
116.2779	4
116.5273	3
116.9665	403
117.3011	1
117.6106	1
117.9702	66
118.4986	2
118.979	763
119.2166	3
119.4652	3
119.7132	3
119.9831	64
120.1672	2
120.3355	1
120.4681	2
120.5923	3
120.9947	204
121.2602	3
121.5156	1
121.612	1
121.9633	6
122.2851	2
122.7771	2
123.0117	34
123.2803	1
123.9154	1
124.0042	2
124.1052	1
124.4382	1
124.9852	79
125.2278	3
125.3442	1
125.4277	1
125.5338	2
125.6545	1
125.9498	20
126.2475	2
126.9411	128
127.2943	5
127.4636	6
127.9429	388
128.1906	6
128.9453	466
129.2558	2
129.4298	2
129.6173	2
129.9599	203
130.9641	529
131.2447	3
131.4774	3
131.9719	162
132.2184	1
132.4452	3
132.5977	3
132.9797	546
133.2615	3
133.9449	18
134.3664	1
134.5206	3
134.6186	2
134.9874	53
135.3817	1
135.5916	1
135.6984	1
135.9615	6
136.1159	1
136.3389	1
136.9699	7
137.6255	1
137.9361	5
138.0011	3
138.1292	1
138.2518	2
138.474	2
138.9404	49
139.231	2
139.4337	2
139.5819	1
139.962	19
140.0959	9
140.3546	5
140.943	338
141.2957	3
141.451	1
141.9567	324
142.4565	3
142.9639	630
143.2246	3
143.4692	5
143.9703	175
144.3284	2
144.9789	663
145.4584	3
145.6542	2
145.9904	38
146.4235	2
146.5333	1
146.9997	114
147.3957	2
147.5738	1
147.7238	1
147.9894	5
148.1588	1
148.3432	2
148.427	1
148.6109	1
148.9837	10
149.1608	2
149.443	1
149.9507	8
150.2006	1
150.3378	1
150.4687	3
150.5896	2
150.9606	33
151.2182	3
151.9513	126
152.164	4
152.963	179
153.1997	3
153.4113	1
153.5257	2
153.9749	108
154.4048	2
154.9851	360
155.2915	2
155.4922	2
155.9925	257
157.007	568
157.2672	4
157.4695	2
158.0116	89
158.2405	3
159.019	223
159.4463	2
159.5978	2
160.0189	14
160.2179	1
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478.3398	1
478.4684	1
478.6901	2
478.8796	1
479.1267	2
479.4683	4
479.8587	1
480.3148	7
480.5003	7
480.8352	4
481.3911	34
481.9551	4
482.3664	23
482.7107	5
483.3893	164
484.0324	4
484.1731	3
484.3492	5
484.5053	2
484.7137	1
484.979	4
485.2704	2
485.6248	2
485.9431	1
486.1521	1
486.2634	1
486.3947	1
486.5012	1
486.6513	1
486.8242	1
487.0486	1
487.2228	1
487.6946	1
488.0638	2
488.2702	2
488.4692	1
488.6441	1
489.0221	1
489.3491	1
489.5528	2
489.9804	1
490.4368	2
490.6512	2
491.3657	1
491.6023	1
492.0587	1
492.4743	2
492.7733	1
493.404	3
493.7224	1
493.9342	1
494.1863	2
494.3264	5
494.5771	3
494.8064	2
495.0296	1
495.1128	1
495.2864	3
495.4305	3
495.6102	1
495.7785	1
495.9012	1
496.0366	1
496.2015	3
496.406	6
496.7077	1
496.8566	1
497.3782	17
497.5458	5
497.8791	1
498.3364	3
498.9439	1
499.086	1
499.2483	1
499.4012	1
500.1509	1
500.5345	1
500.7652	2
501.3339	1
501.5049	1
502.1776	1
502.5277	2
503.0596	1
503.1522	1
503.4661	1
503.7095	1
504.2967	1
504.5022	1
504.701	1
504.8831	1
505.2172	3
505.3699	1
505.5794	1
506.423	2
506.5576	1
507.1441	2
507.4461	2
507.5626	1
507.7615	1
507.9644	1
508.1431	3
508.3875	7
508.7451	4
509.0417	5
509.3243	8
509.5795	5
510.3871	187
510.9698	3
511.1968	3
511.3629	3
511.5203	5
511.7641	3
512.0996	2
512.3105	1
512.5389	1
512.8618	1
513.7708	1
514.2469	1
514.9282	1
515.1439	2
515.5505	1
515.9585	1
516.0965	1
516.3946	2
516.9359	1
518.1418	1
518.4976	1
518.6866	1
519.1475	1
519.3372	2
519.6186	4
519.8376	1
520.0306	1
520.2196	1
520.3865	1
520.6122	2
520.9534	1
521.1302	2
521.3253	2
521.4332	2
521.5973	2
521.7601	1
521.921	3
522.3606	24
522.5938	14
522.9135	1
523.1299	2
523.4898	3
523.7526	1
523.9656	2
524.3062	3
524.4382	1
524.7438	2
525.0059	2
525.3128	2
525.3825	1
525.8397	1
526.0696	2
526.2639	2
526.4818	3
526.6118	1
526.7995	2
526.9343	3
527.0375	1
527.1776	2
527.2908	2
527.5107	3
527.7366	1
528.0677	1
528.2602	1
528.3895	1
528.5933	1
528.716	1
528.9044	3
529.0874	3
529.3341	2
529.4554	2
529.6827	2
529.8021	1
529.9804	2
530.0703	1
530.3974	1
530.793	3
531.1101	2
531.4111	4
531.574	3
531.8449	3
532.1326	5
532.5718	4
532.9399	6
533.2899	10
533.5346	6
533.8411	7
534.45	50
534.8268	8
535.4002	19
535.651	11
535.8301	9
536.4135	31
536.6992	16
537.4551	134
537.944	9
538.4913	9
538.9467	7
539.4753	10
539.7811	6
540.248	7
541.7875	11
542.3919	8
542.7535	9
543.0017	10
543.6592	11
544.1442	11
544.5676	13
545.0977	13
552.4398	999
553.426	514
554.0293	257
554.9894	111
555.9315	57

NAME: Lycopene 1,2,1',2'-diepoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(CCC(O2)C2(C)C)=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC(O1)C1(C)C)C)C)C
INCHI: InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37-39(7,8)41-37)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38-40(9,10)42-38/h11-26,37-38H,27-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+
INCHIKEY: InChIKey=GMJHZCBAXBEVTL-USJAUHPMNA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000077;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1600
11.9529	2
13.9699	2
14.975	7
22.9273	10
24.9204	1
25.962	6
26.9622	45
27.9634	5
28.9679	43
30.9447	13
35.8993	1
36.9402	4
37.1938	1
37.9485	12
38.9508	94
39.379	2
39.6486	1
39.9461	13
40.6046	1
40.966	229
41.9684	16
42.9715	875
43.1859	1
43.9614	2
44.9549	8
48.5124	1
48.9314	3
49.1115	1
49.9454	26
50.9392	41
51.9604	18
52.9672	112
53.9647	5
54.6472	1
54.9813	345
55.9931	7
56.9888	44
57.9731	5
58.98	342
59.4081	2
60.9032	4
61.0458	1
61.5226	2
61.9499	10
62.2585	1
62.8078	1
62.9569	39
63.1792	2
63.4933	1
63.615	1
63.962	10
64.4215	1
64.9628	94
65.966	15
66.4117	1
66.7394	1
66.9815	165
67.2203	1
67.998	12
68.9895	234
69.9675	3
70.0785	3
70.9745	497
71.1562	2
71.8642	1
71.9845	8
72.9842	26
73.1464	1
73.4193	1
73.9104	10
74.9395	19
75.2875	1
75.5663	1
75.6887	1
75.9446	13
76.0375	2
76.2966	1
76.5798	2
76.9512	330
77.1947	3
77.3288	2
77.4244	2
77.5819	1
77.9585	70
78.1466	3
78.3173	3
78.3881	2
78.9693	383
79.1956	3
79.4724	2
79.6132	2
79.7488	2
79.972	43
80.6766	1
80.9853	480
81.1727	2
81.5396	1
81.9777	7
82.99	49
83.9534	1
84.9723	99
85.5188	2
85.9347	6
86.9491	10
87.9523	7
88.3358	1
88.6494	6
88.9561	43
89.1666	2
89.3309	2
89.5104	3
89.6266	4
89.9195	11
90.1359	2
90.291	3
90.5227	2
90.9624	761
91.3602	2
91.5859	1
91.9763	65
92.1344	2
92.235	1
92.5466	1
92.9817	545
93.2719	1
93.4815	2
93.5769	1
93.9812	28
94.3968	1
94.6014	2
95.0041	180
95.5438	2
95.9687	2
96.042	1
96.4575	1
96.677	1
96.9909	30
97.9478	4
98.9773	18
99.9682	2
100.5312	2
100.7217	1
100.8444	4
100.985	15
101.4226	2
101.4874	1
101.7833	4
101.9687	25
102.2902	2
102.5865	2
102.7226	4
102.9733	139
103.2446	3
103.49	2
103.6462	1
103.9799	68
104.3	1
104.4764	2
104.9913	999
105.4315	3
105.6685	1
105.9997	90
106.3179	1
106.5154	2
107.0113	452
107.2521	4
107.4008	2
107.5447	1
107.6331	1
107.992	13
108.2413	2
108.5331	1
108.7103	1
109.0092	97
109.204	1
109.5969	1
109.9332	4
110.0395	5
110.9976	26
111.754	2
111.9629	1
112.1768	1
112.3946	3
112.5572	3
112.7493	4
112.9485	9
113.1508	2
113.5022	3
113.5839	2
113.94	15
114.2056	2
114.5084	4
114.9551	338
115.1555	6
115.2507	3
115.3528	3
115.966	121
116.2154	7
116.3556	2
116.9653	389
117.5047	2
117.6458	1
117.9913	70
118.3465	1
118.4884	1
118.6481	3
118.9865	760
119.218	3
119.4552	2
119.5484	2
119.9794	88
120.26	1
120.3928	2
120.5084	2
120.6437	1
120.9971	189
121.3055	1
121.5065	2
121.7731	1
121.9889	6
122.2226	1
122.3207	1
122.724	2
122.9936	26
123.2269	2
123.3991	1
123.5292	1
123.7896	2
124.011	3
124.4612	1
124.9845	170
125.3105	1
125.4941	1
125.709	3
125.9631	12
126.1519	2
126.4163	2
126.9447	144
127.1902	7
127.4203	5
127.9456	437
128.21	5
128.3878	4
128.5104	5
128.9536	493
129.3886	4
129.5686	4
129.9602	200
130.2818	4
130.4903	4
130.9693	541
131.2585	2
131.9758	124
132.384	4
132.5007	4
132.9841	519
133.2862	5
133.5775	3
133.9671	29
134.3284	3
134.5987	1
134.9848	43
135.2172	1
135.5151	1
135.703	4
135.9427	10
136.3186	1
136.6617	2
136.7635	1
136.9704	15
137.1443	1
137.9785	7
138.0675	2
138.2617	2
138.3878	2
138.5067	3
138.9435	48
139.1626	2
139.3415	2
139.4924	1
139.9544	12
140.9409	308
141.3547	3
141.5562	2
141.9617	387
142.3571	5
142.9628	657
143.2814	7
143.5642	2
143.9759	205
144.2785	3
144.4439	3
144.9861	667
145.2079	9
145.4442	5
145.615	4
145.797	5
145.9967	41
146.2783	4
146.4146	1
146.6105	1
147.009	128
147.2981	1
147.4967	3
147.5807	2
147.7368	1
147.8227	1
148.0222	8
148.3687	2
148.5039	2
148.976	13
149.1704	1
149.3241	1
149.5783	1
149.9326	9
150.4579	1
150.6519	1
150.9677	26
151.4132	4
151.9543	128
152.2441	7
152.4358	3
152.9551	192
153.3078	3
153.4423	2
153.6144	3
153.9752	98
154.4272	3
154.9869	408
155.3753	6
156.0003	264
156.2204	2
156.3354	1
156.5311	2
157.0039	585
157.2744	8
157.6476	4
158.015	91
158.3977	3
158.5348	2
158.6169	1
159.0243	199
159.2906	4
159.4961	1
159.8229	4
160.0371	11
160.3183	4
160.437	2
160.5949	2
161.0275	30
161.3427	1
161.6548	2
162.0273	7
162.6152	2
163.0386	17
163.218	3
163.5697	4
164.0087	13
164.3813	6
164.6188	4
165.0022	257
165.5043	7
166.0098	91
166.255	5
166.4163	5
166.6275	6
167.0089	257
167.4803	4
167.6863	1
168.0209	110
168.4567	3
169.0311	410
169.2935	6
169.6205	5
170.0388	123
170.2747	3
170.4266	4
170.6105	4
171.0425	261
171.3846	5
171.6254	5
172.0463	37
172.2271	3
172.5842	3
172.6816	2
173.0428	80
173.2885	4
173.4641	4
173.6304	2
174.0359	11
174.2691	2
174.3914	3
174.6019	1
174.8218	4
175.0605	15
175.2912	1
175.5641	1
175.9895	16
176.1915	2
176.6192	2
177.0074	21
177.3007	3
177.5136	10
177.9979	149
178.2927	3
178.4588	3
178.619	3
179.0064	242
179.2994	3
179.4757	3
179.6186	1
180.0156	112
181.006	310
181.4867	4
181.6405	2
182.0192	135
182.4196	6
183.023	319
183.2851	5
183.437	1
184.026	52
184.2339	3
184.4296	3
184.5816	2
185.0412	139
185.28	2
185.4544	3
185.5829	5
185.731	4
186.0367	19
186.2777	1
187.0166	20
187.3454	1
187.5415	1
187.7822	4
188.0033	8
188.1347	5
188.2486	1
188.5069	4
188.9803	54
189.2029	3
189.3358	1
189.6327	1
189.9748	25
190.3555	4
190.5357	3
190.9888	92
191.3703	3
191.5075	1
191.7378	3
192.0087	106
192.4824	1
193.0083	262
193.4755	3
193.6304	3
194.0179	124
194.2872	4
194.6525	8
195.0173	293
195.2887	6
195.4458	4
195.6184	2
196.0104	80
196.3077	4
196.45	4
197.0387	251
197.3226	4
197.4689	4
197.7014	3
198.0153	41
198.1088	20
198.4831	3
198.6377	4
199.0547	80
199.3749	1
199.573	1
199.917	7
200.0439	10
200.1898	3
200.3167	1
200.4369	4
200.5719	1
200.9935	19
201.2359	4
201.477	1
201.6529	4
201.9857	48
202.2948	3
202.4321	2
202.9832	67
203.4338	2
203.6487	1
204.0002	35
204.3232	2
205.0102	104
205.3429	1
205.4994	3
206.0065	81
206.3277	2
206.5122	2
207.0257	174
207.3975	3
207.4908	2
207.64	3
208.0344	82
208.6028	6
209.0499	218
209.3975	4
209.5325	3
210.0644	35
210.3372	4
210.5528	2
210.7908	4
211.0733	69
211.3292	3
211.3926	1
211.7229	4
212.1038	9
212.4158	3
212.5701	3
212.7388	1
213.0652	23
213.9149	8
214.1082	8
214.2422	3
214.4191	3
215.0014	55
215.4574	5
215.724	3
216.0311	41
216.2889	2
216.4346	2
216.557	2
217.0304	71
217.3184	3
217.6722	3
218.0609	43
218.371	3
218.5873	2
219.0542	93
219.637	2
220.0645	61
220.492	2
220.5598	1
221.0792	126
221.4198	5
221.5946	2
221.8037	3
222.115	36
222.4743	2
222.6094	2
223.1032	80
223.3769	3
223.4887	2
223.7014	3
224.1021	18
224.4397	2
224.6627	3
225.1206	32
225.3396	2
225.4597	3
225.5764	1
226.0475	12
226.2604	2
226.4863	1
226.6945	2
227.0579	14
227.3478	2
227.545	2
227.8721	2
228.0989	17
228.2975	4
228.391	1
228.6335	3
229.066	50
229.5206	2
230.0788	35
230.2866	3
230.6145	1
231.0645	79
231.3219	2
231.7411	2
232.0994	46
232.3691	3
232.5277	5
232.7096	2
233.101	95
233.3413	2
233.4594	2
233.638	3
233.7918	3
234.0927	43
234.4059	3
234.6299	2
234.7109	1
235.1108	72
235.4771	4
235.6008	3
235.7238	3
236.0764	17
236.3026	3
236.5123	1
236.6903	2
237.1297	36
237.3773	3
237.4873	3
237.6304	1
237.8931	5
238.1215	5
238.3973	2
238.581	2
239.0613	26
239.2602	4
239.8032	6
240.0331	8
240.2961	5
240.537	2
240.8042	3
241.0831	29
241.6071	11
241.8358	4
242.0459	12
242.2767	5
242.4716	4
242.5619	2
243.058	47
243.6845	1
244.0739	26
244.5227	2
245.0667	65
245.3591	1
245.4756	1
245.6474	3
246.0826	33
246.1923	17
246.4055	2
247.0823	65
247.4915	3
247.6703	1
247.8083	3
248.1237	19
248.4392	5
248.6698	5
248.8072	3
249.1144	41
249.3568	4
249.6731	1
249.8022	3
250.0764	22
250.5303	2
251.0912	15
251.5742	1
252.0476	15
252.2536	2
252.4658	2
252.79	2
253.0921	16
253.3106	2
253.4288	2
253.6847	3
254.1024	6
254.5643	2
255.0773	24
255.3747	2
255.6313	3
256.0995	12
256.231	6
256.4503	2
256.7574	2
257.1048	47
257.4888	1
257.7954	3
258.1013	19
258.3816	5
258.6239	3
258.7617	2
259.1078	59
259.4734	1
259.5911	1
259.7199	1
260.1043	20
260.452	1
260.7235	3
261.1135	52
261.383	3
261.5493	3
261.9546	3
262.1861	12
262.3441	3
262.4557	1
262.7398	2
263.1418	28
263.4517	3
263.5904	1
263.8212	2
264.0521	5
264.2483	5
264.4099	2
264.6179	1
264.8142	2
265.127	14
265.3302	3
265.5882	1
265.8477	1
266.1147	11
266.6136	2
266.7857	2
267.1223	14
267.6025	1
267.7733	1
267.8649	1
268.1196	11
268.4063	2
269.1318	27
269.8658	3
270.1575	14
270.4388	3
270.625	1
270.8202	5
271.1523	34
271.665	2
272.1361	15
272.623	2
272.7464	1
273.1216	34
273.7041	1
274.0503	4
274.1924	6
274.737	2
275.1499	27
275.562	3
276.1256	9
276.4677	5
276.7551	3
277.1237	10
277.457	2
277.6507	3
278.0576	5
278.1534	4
278.5499	1
278.9409	4
279.1264	14
280.16	5
280.3706	2
280.7576	3
281.0765	12
281.6645	1
281.9397	3
282.1406	6
282.3547	4
282.7475	2
283.1326	23
283.5679	1
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284.1312	9
284.3391	4
284.4539	1
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285.8534	2
286.1992	14
286.497	1
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287.8924	5
288.033	2
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288.2419	4
289.1143	13
289.7773	1
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290.2025	2
290.3444	2
290.7856	1
290.8935	1
291.1664	8
291.8444	1
291.9801	2
292.1207	3
292.3122	5
293.067	9
293.186	5
293.3803	1
293.6603	1
293.8964	5
294.1053	9
294.2404	7
294.3944	2
294.5532	2
294.8569	2
295.0784	11
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295.7048	2
295.8539	2
296.0608	6
296.2037	6
296.6636	4
296.7695	3
296.8985	4
297.1772	29
297.362	3
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298.2905	3
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310.4582	1
310.6762	1
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311.9814	3
312.2352	3
312.712	2
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313.2533	12
313.468	3
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314.0666	2
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315.2809	5
315.5818	1
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326.2022	6
326.4545	2
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329.2018	8
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331.2173	6
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333.9232	2
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334.5081	1
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335.7558	1
336.2821	3
336.4706	1
336.8076	1
336.9667	2
337.2099	9
337.3143	4
337.969	5
338.2528	7
338.63	1
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340.3014	3
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355.2565	3
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359.2082	2
359.3839	3
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360.558	1
361.0352	3
361.2727	9
362.2082	13
362.3755	15
363.0314	1
363.2001	6
363.3119	5
363.52	5
364.204	2
364.8164	2
365.3973	4
365.8361	3
367.1949	3
367.363	5
368.1832	2
368.4984	1
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369.2997	3
370.0688	3
370.3108	3
370.8935	1
371.3235	4
372.1645	3
372.4341	1
372.7218	2
373.0471	1
373.2959	6
373.5355	2
374.1658	2
374.2536	1
374.9444	2
375.2635	11
375.7098	2
376.1716	3
376.4429	2
376.852	2
376.9989	1
377.3568	1
378.2138	3
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380.2178	4
380.4034	3
380.6102	1
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381.1616	4
381.3206	3
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382.8188	1
382.9856	2
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383.3957	2
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384.4265	1
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385.3553	8
385.8556	1
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387.1147	3
387.2309	6
387.4357	1
387.896	2
388.0143	2
388.1684	2
388.3951	3
388.7126	2
389.1681	3
391.0304	1
391.1966	1
391.7248	2
392.0938	3
392.9474	2
393.0995	2
393.3982	2
393.9391	3
394.4703	2
395.1621	3
395.515	3
396.3429	1
396.8545	1
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397.402	5
397.581	4
398.2829	8
399.3739	9
399.5713	1
399.6996	1
399.8948	3
400.2451	3
400.6096	1
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401.4633	1
401.6628	1
401.9138	1
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403.001	2
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403.8839	2
404.0651	6
404.3585	17
405.2096	2
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406.3696	3
406.5406	2
407.4551	2
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408.6647	2
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410.2772	12
410.7202	1
411.0603	3
411.154	2
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411.4872	1
411.7421	1
412.1774	2
412.4619	1
413.0297	3
413.2312	4
413.3847	11
413.7151	5
413.9293	1
414.2731	8
414.5619	2
414.6655	1
415.2623	29
416.291	13
416.4496	4
416.6095	2
416.897	2
417.1669	5
417.255	3
417.4016	1
417.8456	1
417.9971	1
418.1402	1
418.5067	1
418.6237	1
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420.3245	5
420.6982	1
421.2105	3
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421.702	1
422.2745	3
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423.1499	4
423.371	4
423.6098	2
424.1732	3
424.319	3
425.2586	3
426.2997	4
426.4089	2
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427.3481	5
428.3591	11
428.7607	3
428.9059	1
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434.3195	1
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436.1054	2
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438.991	3
439.1906	6
439.3479	7
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440.0264	3
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441.5479	1
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442.8813	1
443.3159	8
443.6285	1
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444.5069	5
445.0383	4
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446.7821	1
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447.4914	5
448.5699	3
448.6574	2
449.2016	5
449.4381	3
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451.907	3
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474.2339	2
474.4557	5
474.6788	2
475.0763	2
475.3178	4
475.5911	5
475.7055	3
476.3849	274
476.7683	5
476.9025	4
477.1786	6
477.4449	4
477.7097	3
477.8298	2
477.9499	3
478.2741	2
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478.8674	3
478.9903	1
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479.6373	5
479.8902	1
480.0244	2
480.254	2
480.4412	1
480.6185	3
480.7753	1
481.2564	4
481.4697	6
482.0137	2
482.386	15
482.6637	4
482.8198	6
483.3998	139
483.8159	10
483.9725	5
484.2271	6
484.438	6
484.6235	2
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485.0439	1
485.2251	7
485.3528	7
485.5305	3
485.6737	3
485.7944	1
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486.1675	1
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486.5576	2
486.9837	3
487.1601	3
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488.2507	5
488.4469	12
488.6261	5
489.4029	23
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493.3679	3
493.6149	1
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494.4181	3
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494.8021	2
495.0491	1
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495.6568	1
496.29	13
496.4876	14
496.6895	4
496.9359	4
497.4025	61
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498.1692	3
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498.6273	2
498.8801	3
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499.5063	3
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563.0339	41
568.4637	999
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569.915	382
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573.0543	42
573.4544	53
573.6365	34
574.1968	24
574.5673	17

NAME: Mactraxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 636.44
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C=CC(C(C)(O)2)(C(C)(C)CC(O)C2)O)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)1)(C(C)(C)CC(O)C1)O)C)C
INCHI: InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40+/m0/s1
INCHIKEY: InChIKey=QOXCNWZDKKXAOL-AOXVFRMFSA-N
COLLISIONENERGY: 3
FORMULA: C40H60O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000078; CAS 86105-69-3;
Comment: PrecursorMz=636.44, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1363
15.0014	4
19.0003	2
22.9603	30
25.9868	10
26.9782	14
27.9956	3
28.9995	36
29.9668	1
30.9789	16
36.9516	7
37.9697	7
38.9654	60
39.7099	2
39.9804	8
40.8169	5
40.9982	232
42.0143	17
42.98	999
43.8961	2
43.9914	11
44.9711	16
46.9877	4
48.9946	1
49.2716	2
49.9805	28
50.9804	52
51.9789	18
52.841	3
52.9925	117
53.9905	5
55.004	251
55.9998	15
57.0183	159
57.3213	3
57.9173	4
58.0216	10
59.011	72
60.9752	30
61.984	7
62.9891	31
63.2048	3
63.9823	7
64.271	1
64.9943	40
66.0235	21
66.3148	2
67.0074	142
67.9928	14
68.6839	3
69.0023	219
70.0053	20
70.9934	103
72.0213	5
72.9897	19
73.9061	3
74.0162	7
75.0154	16
75.2862	5
75.9818	16
76.5413	3
76.9882	166
78.0036	62
78.2114	2
78.6255	4
78.9916	167
79.8115	2
80.0122	50
80.5943	2
81.007	269
81.6308	3
81.9912	30
83.0287	511
84.018	17
85.0043	256
86.0232	17
86.9822	150
88.0092	6
88.3025	4
88.6545	5
88.9621	31
89.6932	5
89.7571	2
89.9298	9
90.0867	2
90.4356	4
90.6086	4
90.7162	3
91.0089	362
91.9988	64
93.0096	233
93.977	20
94.238	5
94.3359	5
95.014	190
95.4472	4
95.7392	4
96.0146	33
96.7606	2
97.0171	81
97.6284	4
98.0271	22
99.0124	51
100.0207	6
100.9704	10
101.3049	4
101.6384	2
102.0181	17
103.0239	72
103.4026	4
103.4848	4
103.6879	1
104.0344	33
104.5881	4
105.028	416
105.2542	5
105.5255	5
106.0234	40
106.6182	4
107.031	254
107.4907	5
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585.5287	8
585.7386	16
585.8861	7
586.0479	7
586.4984	5
586.6562	6
586.7509	3
587.0144	9
587.158	5
587.2771	5
587.4918	7
587.6417	10
587.745	3
587.9068	5
588.0417	19
588.2784	13
588.7258	10
589.0044	11
589.0991	5
589.2813	1
589.4841	9
589.7398	14
589.9615	20
590.1186	7
590.323	24
590.7128	21
590.8841	18
591.633	18
591.7648	10
592.1121	20
592.3322	17
592.4388	13
592.5651	16
592.6787	6
592.8105	5
593.0212	30
593.097	14
593.4095	12
593.5516	19
593.8129	17
594.0323	9
594.1823	7
594.333	8
594.584	22
594.9211	18
595.191	14
595.3331	15
595.506	8
595.6891	12
595.7554	5
596.0261	14
596.1848	5
596.4879	9
596.7034	18
596.926	12
597.08	19
597.2244	23
597.4486	8
597.657	9
597.8607	14
598.0439	3
598.2538	13
598.5341	5
598.7047	14
598.8909	10
599.5754	28
599.8297	5
599.9757	12
600.5829	131
600.9271	27
601.1174	9
601.2374	8
601.404	7
601.6685	12
601.922	10
602.0554	5
602.2433	5
602.4487	7
602.6682	13
602.7756	5
602.9146	2
603.2319	5
603.5107	11
603.6726	13
603.7958	7
603.9103	4
604.1053	2
604.525	13
604.8129	9
605.0779	5
605.1915	5
605.3398	15
605.6971	22
606.0577	5
606.2202	15
606.3811	10
606.7621	17
607.1818	10
607.4106	4
607.7664	17
608.0836	20
608.3912	17
608.6058	6
608.7289	21
608.8788	10
609.1132	16
609.3649	13
609.4848	15
609.6126	14
609.8453	18
610.0789	12
610.2462	12
610.4008	27
610.6281	34
610.86	20
611.208	28
611.6262	20
611.9545	14
612.2535	26
612.5384	20
612.8477	19
613.4191	27
613.8342	16
614.0914	18
614.3826	20
614.617	31
614.7764	22
615.0977	33
615.3967	26
615.5782	18
615.7369	32
616.0479	35
616.3304	28
616.59	30
616.8584	40
617.5727	78
618.6335	658
619.6944	50
620.0306	37
620.1791	20
620.4041	60
620.6212	39
620.8785	31
621.7444	39
621.9939	18
622.0887	8
622.3516	17
622.5079	20
622.7194	28
622.9941	12
623.1789	6
623.4631	24
623.7639	12
623.9503	15
624.0529	15
624.4019	20
624.6932	17
624.8882	6
625.0864	15
625.377	11
625.568	12
625.8286	16
625.9415	7
626.1768	29
626.4144	32
626.6797	21
626.8376	7
627.0374	18
627.5286	23
627.876	29
628.0505	21
628.4293	20
628.6226	23
628.8402	19
629.0311	18
629.3339	30
629.5737	14
629.8568	26
630.2961	31
630.7078	23
631.2875	60
631.5881	17
632.2743	52
632.6411	68
633.0308	70
633.6421	96
633.8708	100
636.5712	999
637.4406	437
637.9573	213
638.3991	147
639.2379	83
639.4848	75
639.7231	46
640.0292	50
640.3827	44
640.8127	63
641.0668	30
641.3564	18
641.5781	10
641.7802	12
642.065	22
642.3143	9
642.5306	17
642.8462	17
643.1382	13
643.3473	7
643.472	5
643.6338	5
643.7742	7

NAME: Mutatoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1
INCHIKEY: InChIKey=IFYMEZNJCAQUME-HHBFRJADSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000079; CAS 31661-06-0;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 546
15.0349	3
22.9965	1
26.025	3
27.0352	28
28.0433	3
29.0466	34
30.0479	1
31.0326	5
37.029	3
38.0273	7
39.0409	76
40.0449	10
41.0556	152
42.0545	4
43.0423	258
44.0496	4
45.0485	6
49.0396	1
50.0357	19
51.0388	49
52.0466	19
53.0555	91
54.0616	5
55.0696	222
56.0649	5
57.0869	167
58.0862	2
59.0708	31
61.0389	2
62.0473	11
63.0521	38
64.0487	8
65.0607	80
66.0643	14
67.0744	151
68.0809	8
69.0785	168
70.0785	4
71.0655	42
72.0713	1
73.0766	1
74.0339	9
75.0678	15
76.0482	10
77.0614	243
78.0687	46
79.0739	227
80.0715	38
81.0878	233
82.0832	11
83.0894	93
84.0678	3
85.086	139
86.0576	5
87.0651	10
88.055	3
89.0956	26
90.0972	11
91.089	537
92.0953	52
93.1038	386
94.1052	28
95.1109	311
96.0953	19
97.1024	42
98.0842	4
99.1008	7
100.0632	2
101.0757	8
101.3898	2
102.0929	25
103.0942	89
104.107	41
105.1092	646
106.1161	73
107.1247	305
108.118	32
109.1224	194
109.6259	1
110.1201	13
110.5867	1
111.1069	30
112.0855	2
113.1007	8
114.0895	9
115.084	260
116.0998	99
117.0961	275
118.098	62
119.1057	667
120.112	85
121.1099	302
122.0992	47
123.0998	147
124.0876	15
125.0767	221
126.0785	15
127.0745	96
128.0775	298
129.0789	361
130.0873	145
131.0927	396
132.0936	88
133.1043	359
134.1032	46
135.0947	229
136.0931	85
137.0904	99
138.0902	11
139.0752	47
140.0802	17
141.0746	257
142.0846	238
143.0928	443
144.0991	150
145.1079	505
146.1031	60
147.1081	258
148.1068	28
149.1123	136
150.1114	21
151.0953	233
152.0977	116
153.0938	143
154.1069	75
155.1092	278
156.1256	194
157.1297	437
158.1331	93
159.1463	287
160.1471	45
161.1427	114
162.1451	39
163.1423	113
164.1419	26
165.1273	367
166.1255	84
167.1378	195
168.1539	86
169.1584	280
170.1608	118
171.1655	258
172.1664	66
173.1665	169
174.1615	31
175.172	123
176.1384	27
177.1428	56
178.1195	117
179.1283	201
180.1423	206
181.148	438
182.1468	101
183.1493	269
184.1524	67
185.1622	151
186.1636	40
187.158	80
188.1425	17
189.1352	106
190.1541	46
191.1268	107
192.1257	70
193.1343	239
194.1344	96
195.1366	234
196.15	73
197.1503	212
198.1481	45
199.157	101
200.1438	24
201.1523	55
202.1143	52
203.1345	98
204.1309	28
205.1294	95
206.1405	66
207.1445	179
208.1552	83
209.1557	162
210.1627	40
211.1672	104
212.1783	29
213.1624	58
214.1729	15
215.1517	71
216.1525	29
217.169	77
218.1675	36
219.1696	96
220.1722	44
221.192	318
222.1908	43
223.1916	102
224.2005	28
225.2083	62
226.1904	23
227.1821	37
228.1772	23
229.1836	61
230.1857	24
231.1978	63
232.2016	29
233.2058	81
234.2196	49
235.2168	74
236.2237	22
237.2233	60
238.2233	19
239.2004	43
240.2011	16
241.1836	36
242.1773	17
243.1991	44
244.2074	20
245.1898	44
246.2235	25
247.2267	86
248.2163	19
249.2278	51
250.2305	17
251.2381	34
252.2383	26
253.2265	34
254.2258	11
255.2223	36
256.2192	14
257.2377	44
258.2409	19
259.235	49
260.2357	15
261.2382	35
262.2425	13
263.2534	32
264.2708	16
265.2403	31
266.235	7
267.2455	26
268.2439	11
269.2581	32
270.2493	13
271.2641	48
272.2729	24
273.2618	34
274.2696	23
275.2613	23
276.2459	10
277.2776	20
278.2721	9
279.2591	17
280.276	7
281.2651	22
282.2871	12
283.283	34
284.2775	13
285.2785	46
286.2892	38
287.2985	52
288.2924	8
289.2992	20
290.2764	4
291.2662	15
292.3048	8
293.2829	12
294.2642	7
295.2833	16
296.2729	8
297.2799	31
298.2841	20
299.2822	80
300.2852	11
301.2713	16
301.6417	1
302.2654	6
303.2722	14
304.2715	12
305.2568	10
306.2424	3
307.2657	12
308.2455	6
309.2473	18
310.2995	10
311.2704	29
312.2901	35
313.2819	22
314.2596	4
315.2722	11
316.2676	4
317.2993	11
318.2403	4
319.2896	13
320.2733	3
321.2729	12
322.3024	7
323.2867	15
324.2774	8
325.295	78
326.2924	4
326.5861	1
327.2836	6
328.2924	3
329.2824	9
330.2884	4
330.7144	1
331.2898	9
332.3024	4
333.2916	10
334.3187	6
335.3042	14
336.3249	11
337.2939	29
338.3196	9
339.2827	6
340.2647	2
341.2973	5
341.6996	1
342.3127	2
343.2622	7
344.2968	3
344.6632	1
345.3237	9
346.3335	7
346.6827	1
347.3151	10
348.3016	5
349.3056	14
350.3192	15
351.3408	27
352.3248	521
353.3057	16
354.2727	2
355.3138	4
356.3378	2
357.2847	4
357.6723	1
358.3436	3
359.3239	8
360.2949	4
361.3338	14
362.3602	9
363.3404	27
364.3523	16
365.3391	86
366.3607	2
366.7849	1
367.3257	3
367.7672	1
368.3113	3
368.6552	1
369.3918	3
370.3887	2
371.37	6
372.3957	10
373.3647	13
374.359	9
375.3693	17
376.3718	41
377.3763	19
378.3729	32
379.3964	11
380.2938	1
381.2939	3
382.2625	2
383.285	3
384.3044	2
385.4075	5
385.8037	2
386.413	11
387.3555	11
388.3864	18
389.3607	27
390.3619	8
391.3743	30
392.3331	4
393.3489	2
394.2526	1
394.6445	1
395.3461	2
396.3701	1
397.388	2
397.6583	1
398.387	9
399.3799	4
401.3769	8
402.4159	89
403.4171	33
404.4199	343
405.3612	5
406.2567	3
407.4244	2
408.4246	1
409.3822	1
410.5033	1
411.3877	4
412.4222	5
413.3968	3
414.4726	2
415.4205	4
416.3859	3
417.3909	15
418.3802	5
419.4171	23
420.3718	2
421.344	1
422.3906	1
423.4579	4
424.4004	2
425.411	8
426.3971	3
427.3167	2
428.4275	3
429.3568	5
429.7376	1
430.4236	5
431.3941	20
432.4011	108
433.4034	3
433.8698	1
434.3741	2
434.6809	1
435.3355	2
436.346	1
437.3724	4
438.4179	154
439.3971	4
440.4776	2
441.4553	4
442.3477	1
442.6752	1
443.449	2
443.8557	1
444.4001	4
445.4036	8
445.8135	1
446.4387	2
446.8851	1
447.4471	3
447.8223	1
448.4175	2
449.2962	2
450.4568	1
451.4022	6
452.5044	1
453.442	2
454.2783	2
455.4616	2
456.6307	2
457.4657	4
457.7334	2
458.4005	2
459.394	2
460.3211	1
461.398	3
462.2921	3
463.3888	3
464.435	21
465.4369	12
466.4643	1
467.4775	2
469.4503	4
472.0758	4
474.6211	10
476.3732	7
477.441	12
478.4646	6
479.4565	3
479.7909	1
480.737	1
481.626	2
482.363	1
483.3949	3
488.698	35
491.4768	166
492.4824	74
493.1855	4
494.215	3
494.8391	2
495.4124	2
496.5387	2
497.4971	2
498.3747	2
499.525	3
501.4644	3
502.45	9
504.4802	999
505.4454	16
506.3268	4
507.3254	2
508.2528	1
509.4909	2
510.4946	3
511.4792	3
512.4433	1
512.8397	1
513.5232	3
514.0545	1
514.4668	1
515.4529	1
516.5128	1
516.8513	1
517.5363	1
518.022	1
518.9918	1
519.7782	1
521.2165	1
522.3954	1
523.4652	3
524.4686	4
525.491	4
526.4819	23
527.533	3
528.4464	4
529.4468	2
530.4633	2
531.7283	1
533.4511	2
533.8818	1
534.3347	1
535.4575	1
536.6802	2
537.5655	2
538.4573	4
539.4885	10
540.4959	18
541.4591	6
541.8361	2
542.4572	3
543.1543	1
544.1334	2
545.2204	2
547.0237	3
548.4976	3
549.561	2
551.3171	15
552.4885	3
553.4428	11
554.5176	10
555.5069	7
566.5281	384
567.5385	50
568.5331	53
569.531	477
584.378	999
587.9665	59
589.3359	20
590.4204	9

NAME: Mytiloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 598.4
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C(C2)(C(CC(O)2)(C)C)C)O)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
INCHIKEY: InChIKey=WSLGBPCJDUQFND-BBPSKTQQSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000080; CAS 50906-61-1; LIPIDBANK VCA0008;
Comment: PrecursorMz=598.4, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 614
15.0208	2
22.9805	1
26.0057	2
27.013	23
28.0249	1
29.0243	25
30.0129	1
31.0084	4
37.0065	1
38.0032	8
39.0163	59
40.023	7
41.0312	151
42.022	6
43.0227	204
44.0241	3
45.0283	5
46.9859	2
49.0096	1
50.002	16
51.0145	44
52.0235	16
53.0266	84
54.0376	4
55.0421	201
56.0604	5
57.0561	96
59.0453	18
60.9646	3
62.0119	11
63.0196	39
64.0254	9
65.0329	63
66.0346	17
67.0478	144
68.0498	5
69.0302	276
70.055	3
71.0401	133
72.0504	1
73.0308	2
74.0054	11
75.0351	17
76.011	12
77.033	190
78.0373	33
79.0421	146
80.0485	16
81.058	136
82.0345	11
83.0737	731
84.0731	6
84.4189	1
85.0752	226
86.0129	6
87.0256	9
88.0381	6
89.0357	27
90.0263	9
91.0572	341
92.0689	25
93.072	149
94.0652	17
95.0672	176
96.0625	12
97.0642	64
98.0349	12
99.0545	140
100.0292	2
101.0529	10
101.5052	1
102.0579	24
103.0635	69
104.0571	31
105.0777	360
106.0821	24
107.0883	159
108.0706	24
109.1047	999
110.0606	12
111.0603	112
112.0673	6
113.0604	112
113.5399	3
114.0722	9
115.0487	221
116.0566	78
116.4502	3
117.0589	165
118.0557	30
119.0739	328
120.0665	20
121.0706	128
122.0375	33
122.5938	1
123.0544	78
124.0398	14
124.5445	1
125.0668	90
125.5175	2
126.0477	17
127.0717	179
128.0451	250
129.0472	264
130.0579	90
131.0626	200
132.0569	45
133.0612	138
134.0507	18
135.0472	121
135.5021	2
136.0565	16
137.0409	101
137.6128	2
138.0518	12
139.0287	53
140.0551	20
141.043	240
142.0481	172
143.0543	277
144.0675	81
145.067	220
146.0558	36
147.0691	202
148.051	18
149.0812	45
150.0546	12
151.0661	78
152.0488	113
153.0622	172
154.0646	69
155.0769	223
156.0856	124
157.0953	260
158.0969	65
159.0934	152
160.0983	30
161.0935	123
162.0851	24
163.085	58
164.0932	26
165.0812	274
166.0896	90
167.1032	177
168.1102	66
169.121	205
170.125	76
171.1281	158
172.1228	38
173.1273	108
174.0933	27
175.0947	405
176.0878	32
177.1103	61
178.0896	143
179.0954	242
180.1033	93
181.1059	211
182.1001	69
183.1162	177
183.5941	2
184.1117	54
185.1032	82
186.1076	22
187.0898	48
188.0817	24
189.0834	116
190.0644	40
191.0917	158
192.0891	94
193.0917	213
194.104	105
195.1017	220
196.106	65
197.1079	186
198.118	36
199.098	61
200.0878	20
201.0766	56
202.0735	96
203.0756	106
204.0921	49
205.0907	132
206.099	97
207.1124	198
208.1079	86
209.1162	148
210.1143	38
211.1221	91
212.098	19
213.1052	55
214.1237	24
215.064	118
216.1267	50
217.1266	126
218.13	58
219.1215	140
220.1321	63
221.1384	138
222.1375	46
223.1478	97
224.1462	30
225.1559	52
225.5872	3
226.135	34
227.1315	49
228.1394	41
229.1368	98
230.1486	48
231.1546	129
232.161	63
233.1631	122
234.1649	45
235.1765	100
235.691	23
236.1777	30
237.1807	123
238.1717	17
239.1522	64
240.1704	21
241.1594	57
242.1566	28
243.1557	82
244.1816	38
245.1674	105
246.1722	54
247.1837	113
248.1736	31
249.1905	73
250.1733	31
251.2003	44
252.154	29
253.1441	49
254.158	18
255.1722	63
256.1899	32
257.2017	97
258.1918	33
259.1883	83
260.2271	32
261.2035	83
262.1975	22
263.2059	70
264.2068	18
265.1719	43
266.189	18
267.1924	49
268.207	19
269.2141	66
270.2199	34
271.2135	56
272.201	22
273.2171	63
274.2036	18
275.2219	44
276.2278	15
277.2258	32
278.2241	11
279.2195	37
280.2058	16
281.2285	49
282.2389	24
283.2495	58
284.2037	19
285.2322	41
286.2342	16
287.2333	47
288.2563	11
289.2385	33
290.2195	12
291.2195	27
292.1567	18
293.2457	29
294.247	17
295.2449	28
296.2384	21
297.2273	38
298.2133	16
299.2201	38
299.632	2
300.2003	11
301.2312	33
302.2481	8
303.2258	31
304.2606	7
305.234	15
306.2344	7
307.2383	24
308.2076	9
308.6029	2
309.2071	18
310.1973	10
311.2084	18
311.6214	3
312.2433	11
313.2422	31
314.2222	11
315.2356	57
316.2224	7
317.241	26
318.1838	6
319.2092	15
320.2158	5
321.2114	14
322.2247	6
323.2018	14
324.1647	6
325.2325	18
326.2466	8
326.58	2
327.2546	24
328.2802	8
329.3092	22
330.2557	10
331.2533	26
332.2797	9
333.2411	33
334.2949	13
335.2471	15
336.271	5
337.2331	8
338.2437	5
339.2327	14
340.2743	6
341.243	19
342.2357	7
343.2445	11
344.2852	3
345.2673	20
346.2925	20
347.2734	29
348.2909	27
349.315	59
350.1596	4
351.2428	10
352.2595	5
353.289	9
353.6757	1
354.2773	6
355.2928	17
356.248	5
356.7336	1
357.291	13
358.1779	3
359.2626	13
360.3092	14
361.3177	7
362.1495	4
362.4953	1
363.2268	6
364.1879	2
364.6406	1
365.2879	7
366.1961	4
367.2877	9
368.2966	5
369.2961	21
370.3004	2
371.305	15
372.3288	12
373.3575	21
374.3608	11
375.3245	6
376.1941	1
377.2776	6
377.659	1
378.1825	2
378.497	1
379.2664	7
380.2509	3
380.7467	1
381.2808	11
382.2614	3
383.3665	11
384.3506	4
385.3316	15
386.3574	11
387.3387	6
388.3775	3
389.2904	3
390.28	1
391.34	4
391.5858	1
392.2181	2
393.2544	3
393.6408	1
394.3355	6
395.3209	11
396.2138	3
397.3273	4
398.3323	2
399.299	10
400.3681	19
401.3655	47
402.3645	11
403.1735	2
404.3486	2
405.3448	2
406.3171	1
407.3712	4
407.6895	1
408.3773	2
408.6796	1
409.3708	5
410.4859	2
411.342	8
412.3742	3
413.3213	7
414.3799	3
415.3924	16
415.9243	1
416.3412	1
417.2388	2
417.8778	1
418.2564	2
419.3221	3
420.4342	1
421.2108	2
421.4633	1
422.1984	1
422.8154	1
423.3285	3
424.2284	1
425.3155	9
426.3803	9
427.3669	12
428.3792	11
429.3739	16
430.4015	4
431.3154	2
433.3434	4
433.9635	1
434.4606	1
434.7675	1
435.3797	9
436.1246	1
436.5275	1
437.2965	2
437.5443	3
438.2894	1
439.268	1
440.549	1
441.3887	5
442.366	4
443.3674	19
444.2905	6
445.2617	19
446.3049	1
446.5322	1
447.3643	4
447.9468	1
449.3537	1
450.01	1
450.5206	1
451.2298	2
451.4363	1
452.3473	2
453.372	7
454.0861	1
454.6482	2
455.3256	5
456.4018	3
457.3484	6
458.2502	1
458.8301	1
459.3508	5
460.3569	2
461.3807	2
461.9608	1
462.5344	1
462.9126	1
463.3453	1
463.6834	1
464.2523	1
465.2668	2
465.5597	1
466.3134	1
466.7776	1
467.1537	1
467.4978	1
467.9076	1
468.1588	1
468.487	1
468.8135	1
469.3818	5
470.464	6
471.3718	42
472.4125	3
473.4678	4
473.676	2
474.1868	1
474.5327	1
475.3527	4
476.1791	1
477.2956	3
478.3897	2
478.9728	1
479.4214	3
480.357	2
481.5347	2
482.3727	2
483.9272	9
484.6196	7
485.4498	4
486.1983	4
486.9004	3
487.4487	3
488.5564	2
489.3324	1
490.1789	2
491.3911	6
491.9427	1
492.4351	3
493.4196	7
494.3708	1
495.495	3
496.3374	3
497.4137	7
497.851	1
498.3892	6
499.3951	2
499.9206	1
500.5229	2
501.5099	5
502.1187	2
502.6218	2
503.3541	4
504.1569	2
505.4052	4
506.4518	31
507.3205	2
508.2966	2
508.8769	1
509.385	2
510.1913	1
511.4466	5
511.8073	1
512.4567	20
513.4508	15
514.2141	1
514.5027	1
515.1409	1
515.4793	1
516.3677	2
517.5417	2
518.4993	6
519.4857	37
520.79	1
521.5244	1
522.0044	1
522.4828	1
522.8221	1
523.739	3
524.4399	5
524.9232	3
525.4401	3
526.3859	3
527.3639	2
528.0745	1
528.8268	3
529.3903	2
529.9682	3
530.3572	2
530.5541	1
530.8215	1
531.3626	2
531.8317	2
532.2047	3
532.7795	1
533.5769	2
534.0349	1
534.725	2
535.5288	3
536.1165	2
536.5153	1
537.4073	4
538.3458	5
539.4125	17
540.4553	3
541.3555	10
542.3968	4
542.9303	1
543.2844	1
543.6111	1
544.856	2
545.5386	1
546.7179	2
547.3861	4
548.4117	1
549.205	1
549.5431	1
550.6201	1
551.4744	3
551.9745	2
552.4345	4
552.9089	2
553.5565	5
554.3741	10
555.4434	11
556.3331	7
561.2476	9
565.2659	94
566.1163	3
567.4087	5
568.4722	6
569.4492	11
572.5519	10
580.4319	392
581.4944	58
583.4482	498
598.4728	999
600.4013	256
602.032	69
603.4272	26

NAME: Allenicmytiloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 616.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=C=C(C(C)(O)2)C(C)(C)CC(C2)O)C)C(=CC(=O)C(C1)(C(CC(O)1)(C)C)C)O
INCHI: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22-,32-,33-,39-,40+/m0/s1
INCHIKEY: InChIKey=WFHXPAQOVQBWGU-WDQQZVJBSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000081;
Comment: PrecursorMz=616.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 707
14.0124	1
15.0152	4
22.9728	2
25.0035	1
26.0118	7
27.0114	35
28.0213	5
29.0206	37
30.018	1
31.0037	8
37.0073	5
38.0023	14
39.0127	96
40.0189	12
41.0258	170
42.0086	9
43.0147	479
44.0071	5
45.0191	7
46.9858	1
48.9797	2
50.0061	28
51.0096	57
52.0178	20
53.0272	97
54.0303	7
55.0389	212
56.0396	7
57.0565	87
58.0542	4
59.0407	31
60.053	1
61.0228	7
62.0144	16
63.0202	54
63.4256	1
64.0151	12
65.0282	80
66.0417	23
67.0429	145
68.0518	10
69.0275	315
70.0429	6
71.0375	123
72.0461	2
73.0232	4
74.0127	15
75.0147	28
75.9886	19
76.3643	1
77.0261	220
78.0274	44
79.0384	186
80.038	25
81.0538	140
82.046	17
83.0625	695
84.0509	9
85.0649	187
86.0317	6
87.0254	82
88.0204	5
89.0165	38
89.4759	4
90.0328	15
91.0449	394
92.0429	43
93.0626	199
94.053	25
95.0554	228
96.054	22
97.0518	87
98.0239	11
99.0413	129
100.0232	5
101.0224	17
102.0377	36
103.0438	78
104.0589	41
105.0605	403
106.0668	42
107.0737	201
107.5537	2
108.0667	31
109.089	999
110.0681	23
110.5724	2
111.0445	114
112.0297	7
113.0422	109
113.9936	10
115.0366	263
116.0527	90
117.0504	203
118.0525	43
119.0605	370
120.0455	35
121.0565	190
122.0358	41
123.041	117
124.0289	19
125.0574	140
126.0335	27
127.0532	195
128.0291	309
129.0354	302
130.0475	102
131.0434	264
132.0566	66
133.0579	207
134.0355	46
135.0393	175
135.5564	3
136.0266	32
137.0239	136
138.0166	27
138.4485	1
139.0287	83
140.0435	22
141.0253	254
142.0394	196
143.0457	320
144.0471	102
145.0571	323
146.0428	57
147.0535	215
148.0427	31
149.0584	100
150.0362	18
150.4677	5
151.0539	99
152.0441	132
153.0518	207
154.047	86
155.0656	254
156.0807	165
157.0817	311
158.0836	94
159.0773	253
160.0765	56
161.075	196
162.0819	42
163.0685	83
163.5189	4
164.0742	25
165.07	271
166.0865	78
167.09	262
167.5465	5
168.099	69
169.1073	228
170.1148	92
171.1262	191
172.1154	71
173.116	150
174.0961	55
175.0875	385
176.0858	41
177.1031	70
178.0845	118
179.0987	213
180.106	79
181.1033	192
182.1166	79
183.1106	217
184.1084	60
185.1099	133
186.1259	40
187.095	85
188.083	29
189.0779	114
190.0734	35
191.085	100
192.0894	75
193.1022	195
194.0971	78
195.1065	189
196.1026	68
197.1117	196
198.1058	49
199.099	110
199.5532	3
200.1113	27
201.1087	81
202.085	74
203.0773	92
204.0748	34
205.0853	106
206.1056	62
207.1032	131
208.1138	63
209.1077	144
209.6236	3
210.1318	43
211.1174	136
211.5605	5
212.1207	27
213.1073	90
214.11	22
214.4662	5
215.096	89
216.095	38
217.1227	85
218.1524	37
219.1246	97
220.124	43
221.1395	119
222.1382	43
223.1546	96
223.6175	2
224.1684	34
225.1496	70
226.1391	33
227.1401	59
228.1289	28
229.1339	68
230.1282	29
231.1624	61
232.1639	45
233.1832	158
234.184	24
235.1947	83
236.1952	24
237.1851	134
238.1722	18
239.1755	58
240.1902	15
241.1721	40
241.6893	2
242.2034	19
243.1672	46
244.1597	24
244.5449	3
245.1716	50
246.1776	49
247.187	64
248.17	23
249.1802	58
250.1749	31
251.189	36
252.1338	21
252.6119	3
253.1961	43
254.1907	10
255.1824	57
255.68	1
256.1745	16
257.1827	44
258.1977	22
259.1685	50
260.2318	15
261.1921	48
262.2074	17
263.1943	53
264.1626	12
265.1882	30
266.1666	9
267.1786	33
268.2148	14
268.5692	2
269.1972	31
270.2022	20
271.1773	39
272.2211	17
273.2158	48
274.1806	13
275.1807	37
275.7303	3
276.2146	13
277.185	29
278.1414	12
279.2064	18
280.1819	8
280.4448	3
281.1935	27
282.1959	12
283.1873	25
284.2094	8
284.5219	2
285.2237	31
286.2048	20
287.1942	23
288.2284	7
289.196	22
290.1717	8
291.1924	24
292.1718	10
293.185	19
293.7301	1
294.2257	5
295.1819	15
295.6217	2
296.2663	6
296.543	1
297.2141	22
298.189	19
299.2121	37
300.1875	9
301.1854	29
302.182	9
302.6188	2
303.2045	18
304.1984	3
304.5713	1
305.1909	16
306.134	5
307.1814	15
308.1473	21
309.1519	46
310.1616	34
311.2596	20
312.1832	10
312.6049	1
313.2031	13
314.2602	5
315.1923	27
315.7571	1
316.2113	7
317.184	13
317.7603	2
318.2275	8
318.5566	1
319.2247	8
320.1305	2
321.1248	9
322.1435	2
323.2282	8
324.1444	6
325.2087	15
325.6525	1
326.2105	6
327.2029	11
328.1649	5
328.4947	3
329.2139	17
329.6613	2
330.2197	6
331.2466	18
332.2142	2
333.2141	9
334.2658	9
335.1936	8
336.1555	4
337.1562	6
338.2505	2
339.1919	5
340.2076	5
340.6769	1
341.2252	8
341.6555	1
342.2611	4
342.7041	1
343.2308	12
343.8253	2
344.2701	7
345.2595	8
346.1798	8
347.2453	16
348.2321	5
349.2545	10
350.1899	3
351.2691	12
351.6514	2
352.3113	6
353.2666	10
354.3221	2
355.2228	4
355.8024	2
356.2189	4
357.2863	8
358.2552	3
359.163	4
359.4102	4
359.6702	1
360.2712	6
361.2778	5
361.6818	1
362.2636	3
363.2721	8
364.352	5
365.2622	14
366.3375	7
367.3094	21
368.2136	1
369.2619	12
370.2645	4
370.6955	1
371.3315	6
372.2565	5
373.285	10
373.8938	1
374.3459	3
375.2552	10
376.2793	2
377.3876	4
377.7657	1
378.2876	4
379.241	7
379.5949	1
380.3578	4
381.2614	15
381.7092	2
381.887	1
382.3381	4
383.271	8
383.6543	1
384.3171	3
384.9134	2
385.3481	6
386.3484	3
387.2924	4
387.9745	1
388.3027	2
388.5549	1
389.2485	3
390.1911	3
391.2924	6
392.3809	4
393.3094	6
394.3302	4
394.8561	1
395.3302	8
396.17	1
397.4178	2
398.2999	7
398.6706	1
399.323	16
400.2734	3
401.3178	15
402.2732	5
402.7234	1
403.2709	6
403.6775	2
404.2849	4
405.3476	4
406.2436	1
406.5822	1
407.3065	3
408.3194	1
409.2303	3
410.1574	1
411.3166	3
412.3542	1
413.2671	6
414.1347	1
415.3641	5
415.9464	1
416.6115	1
417.2084	3
417.7529	1
418.3346	5
419.3393	13
419.8174	2
420.2729	3
420.6765	2
421.3864	1
421.9473	1
423.2297	3
424.2139	1
424.8026	2
425.2469	2
426.3043	1
427.2774	5
427.9604	1
428.2686	3
428.5703	1
429.336	5
429.8536	1
430.1619	3
430.4182	1
431.2863	4
432.226	5
433.3669	6
434.3099	6
435.2844	8
435.9945	1
436.2717	2
437.1716	2
437.3921	1
439.0072	1
439.5229	1
440.2982	1
441.2179	3
441.5293	1
443.3674	8
444.2354	3
444.5113	2
445.2447	7
446.3677	6
447.3058	9
448.3364	6
448.7	1
449.3477	4
450.3461	1
450.8088	1
451.4453	2
451.6353	1
452.3692	2
453.2477	2
455.2177	2
456.1696	1
456.5237	2
457.331	5
457.8168	1
458.3919	4
459.0418	2
459.5325	3
460.3092	4
460.6732	2
461.3346	17
462.274	14
463.28	56
464.1187	2
465.3006	3
466.5914	1
467.3589	1
467.6906	1
468.5377	1
469.0305	1
469.7785	1
470.3689	3
471.398	7
472.2773	3
473.3529	5
473.877	1
474.3459	2
475.2952	2
475.5776	1
476.3549	3
477.2556	4
477.7701	1
478.2847	2
479.3316	1
480.2797	2
481.3836	1
482.0005	2
482.4536	1
483.2557	2
483.4521	1
483.889	1
484.4119	2
484.6343	1
485.3424	2
485.7419	1
486.3705	1
487.3645	4
489.3252	21
490.3015	3
490.7354	2
491.3138	1
492.2724	2
493.3189	2
493.7382	2
494.2062	2
494.5377	1
495.0399	1
495.4332	1
496.0476	2
497.439	4
498.0632	1
498.3558	1
498.8077	1
499.4089	4
499.995	1
500.4204	3
500.7322	2
501.1966	4
501.5684	3
502.179	4
502.6207	2
503.2021	3
503.8338	1
504.4803	2
504.9025	1
505.6611	2
506.3449	3
506.8046	2
507.2156	1
507.5161	1
507.958	2
508.4438	2
508.9815	3
509.4364	2
509.8507	1
510.33	3
510.8825	1
511.2059	1
511.5666	1
511.825	1
512.3547	2
513.3802	5
514.3098	4
515.4053	10
515.6718	3
516.4033	6
517.2925	3
517.655	2
518.4955	3
519.4644	3
520.1586	2
520.5717	1
521.0172	2
521.3553	2
521.7083	3
522.3278	1
522.7684	2
523.2953	3
523.8076	1
524.4077	14
525.5397	2
526.0813	1
526.2798	1
526.699	2
527.2834	2
527.7267	1
528.071	2
528.5906	1
529.1508	1
529.6526	2
530.4142	14
531.0849	2
531.5137	5
531.9587	2
532.5466	3
533.4806	1
534.2927	1
534.6794	2
535.3584	2
535.8636	1
536.4127	6
537.4086	10
538.4175	1
539.4575	2
539.9677	2
540.3983	2
541.2985	3
542.2119	3
543.4291	9
544.1946	4
544.4612	5
545.1032	1
546.1224	2
547.4537	3
548.3203	1
548.7592	2
549.2827	2
550.0095	2
550.8989	2
551.5964	2
552.2208	2
552.9769	2
553.9055	3
554.3755	1
554.7968	1
555.4896	2
555.9498	1
556.4085	6
557.3942	6
558.3734	9
559.4177	3
560.1547	2
560.8412	2
561.3651	1
561.6871	1
562.1411	1
562.4258	2
562.7545	1
563.5778	2
564.2758	2
565.314	6
566.0202	1
566.3311	1
566.7948	1
567.1968	4
567.576	2
568.3914	3
569.3875	6
569.7422	3
570.4406	6
571.479	4
572.5408	12
573.5884	11
574.2738	6
575.1142	6
576.3203	8
577.2587	7
577.7451	4
580.1216	40
581.5369	5
583.4601	40
584.4871	4
584.8544	2
585.6006	3
586.5035	7
587.5894	10
591.5105	18
598.6416	717
599.6514	46
601.5223	91
602.6356	14
616.4764	999
618.5623	78
619.4419	39
620.5375	23
620.8463	12
622.2875	6
623.9093	4

NAME: Cyclomytiloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 616.41
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)(C)=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C(C1)(C(CC(O)1)(C)C)C)O
INCHI: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1
INCHIKEY: InChIKey=GBDITKZBAOCLPE-NGKWUEFESA-N
COLLISIONENERGY: 3
FORMULA: C40H56O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000082;
Comment: PrecursorMz=616.41, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 751
0.3291	1
3.7332	1
8.7701	1
15.025	4
16.1199	2
22.0389	1
25.9987	5
27.0086	32
28.0088	3
29.0177	21
30.9987	4
36.9956	4
37.9873	6
38.217	1
39.0073	72
40.0145	13
41.0192	148
42.0142	9
43.0024	603
44.0037	6
45.0169	5
48.9879	1
49.9991	21
51.0025	44
52.0071	13
53.0188	82
54.0315	8
55.0256	246
56.042	11
57.0346	53
57.4979	1
58.0089	9
59.0333	11
61.0017	3
62.0082	13
62.3995	1
63.0214	28
64.0327	7
64.2928	1
65.0143	58
66.024	19
67.0327	121
68.0186	12
69.0135	284
70.0133	25
71.022	127
72.085	2
73.0037	4
73.9788	7
75.003	12
75.2176	2
75.9728	11
76.5957	3
77.0142	172
78.0313	40
79.0265	156
79.5557	1
80.0167	30
80.4277	1
81.0352	160
82.0179	30
83.0531	707
84.0442	14
85.0474	133
86.0074	5
87.0119	21
88.0217	4
88.2773	1
88.6025	1
89.0314	23
89.9905	13
91.0353	353
92.0498	34
93.0489	189
94.0379	28
95.0457	243
96.0388	30
97.0421	122
98.0184	23
99.0246	112
100.0762	3
100.3513	1
100.9916	14
101.3848	2
102.0265	23
102.5356	1
103.0382	65
103.6312	1
104.0293	33
104.5095	2
105.0549	349
106.064	45
106.587	3
107.0595	184
108.037	45
109.082	999
110.0695	22
111.0388	132
112.0254	9
112.4302	2
113.0494	151
113.4706	3
114.0207	10
115.0309	217
115.4965	3
116.047	71
117.0389	196
118.0525	39
119.0461	341
120.0585	55
121.0464	211
121.5351	4
122.0256	62
123.0338	132
124.0187	25
125.0472	150
125.6115	2
126.0292	26
126.3888	6
127.0459	181
128.0276	238
129.0237	254
130.0358	97
131.0419	291
132.0375	73
132.5762	3
133.0432	218
134.0252	33
135.0172	155
135.4591	3
136.0251	48
137.0224	113
137.984	25
139.0405	141
140.0464	19
141.0253	224
142.0201	170
143.0353	303
144.0501	118
145.0422	400
146.0473	67
146.5607	5
147.043	224
148.0307	31
149.0359	73
149.6797	3
150.0602	17
151.0419	87
152.0381	91
153.0458	149
154.0394	56
155.0611	233
156.0672	138
157.0711	275
158.0609	73
159.0698	285
160.0689	237
161.0689	176
162.088	29
163.0761	91
164.0711	20
165.07	179
166.0606	52
167.0718	129
168.0853	58
169.1012	164
170.0874	73
171.1125	156
172.1093	60
173.1069	146
173.561	5
174.093	48
174.5749	3
175.0844	314
176.0568	23
177.097	65
178.0662	87
179.0911	164
180.1075	62
181.0987	305
182.1012	77
183.1106	176
184.093	48
184.414	6
185.1099	148
186.0983	38
186.575	6
187.0842	80
188.0753	35
188.4541	2
189.0872	85
190.0071	32
191.0865	70
192.0863	46
193.0775	88
194.0971	73
194.5129	6
195.0988	207
195.5426	6
196.0902	76
197.1055	215
198.1043	47
199.1145	101
200.1113	23
201.0793	49
202.0865	31
203.0757	61
204.0484	21
205.0884	58
206.0916	47
207.097	95
208.1091	79
209.1077	129
209.636	4
210.1193	59
211.1127	112
212.0801	30
213.1088	79
214.0834	25
215.0991	68
216.0966	18
216.5266	3
217.1352	35
218.1164	19
219.1309	53
220.1083	26
221.1536	238
222.1445	35
223.1452	94
223.6191	3
224.1385	38
225.1433	65
225.6443	2
226.1627	32
227.1448	71
228.1478	18
229.1496	41
230.1314	25
231.1687	40
232.1608	32
233.18	97
234.1761	49
235.1774	58
236.1417	23
237.1882	195
238.1754	27
239.1865	50
240.1791	12
241.1832	32
242.0599	8
242.5204	2
243.194	32
243.6879	1
244.1313	10
245.1274	56
246.1823	132
247.1918	83
247.6911	2
248.17	13
248.7154	2
249.1691	35
250.1844	28
251.1843	40
252.1987	17
253.1771	21
254.1701	13
254.5661	1
255.1713	19
256.1174	8
257.1685	17
258.2215	10
259.1384	40
259.6398	1
260.1746	17
261.1461	25
262.2439	10
263.1943	55
263.6483	5
264.1705	13
265.1882	43
266.1904	9
266.6702	1
267.1849	24
267.6664	4
268.1337	6
268.3578	3
268.8061	1
269.2179	9
270.1624	6
271.19	44
271.5464	5
272.2068	27
273.2095	55
274.2348	23
275.211	16
276.1732	7
277.2041	33
278.1557	6
278.4984	2
279.1904	16
280.0115	8
280.5818	1
281.2127	18
282.1736	4
283.1858	18
284.2173	12
285.2141	60
286.216	272
287.2069	43
288.2635	7
288.5781	2
289.1832	19
290.1924	12
291.2195	20
291.5183	4
292.1686	5
292.5234	1
293.225	21
294.1937	7
295.2219	14
296.2023	6
297.2014	26
297.6488	2
298.2194	46
299.2249	85
300.2274	19
301.2366	16
301.7949	1
302.2029	9
302.5484	3
303.2029	22
304.1808	6
305.1957	18
306.1676	9
307.1573	10
308.1682	8
309.1599	25
310.1391	35
311.1987	53
312.2088	41
313.24	31
314.2233	6
315.157	25
315.7347	1
316.1808	5
317.2048	10
318.1906	8
319.2006	7
319.6695	1
320.1931	5
320.6557	1
321.2598	17
322.2094	3
323.2122	20
324.1878	17
324.6348	1
325.2039	22
326.2186	6
326.5145	3
327.1852	9
328.0957	4
328.4609	2
329.2171	11
330.0636	2
330.3227	2
331.2064	6
332.1289	4
332.3881	1
332.752	1
333.1916	8
334.2062	1
334.7313	2
335.2242	14
336.2312	5
337.2415	10
337.7637	2
338.2892	5
339.2274	6
339.5934	2
340.1964	5
341.2332	6
341.7312	2
342.245	4
342.9602	2
343.2163	4
343.6095	1
344.1234	3
345.2144	4
346.1363	2
347.1502	9
348.2998	4
349.2819	13
349.8334	1
350.3383	11
351.2271	10
351.7111	2
352.3049	16
353.3021	34
353.8605	3
354.1429	4
354.4416	2
355.2164	4
356.2755	6
356.7469	1
357.2491	3
357.6109	1
358.2536	2
358.6477	1
359.2502	8
359.9271	1
360.4376	2
360.827	1
361.3214	6
362.2103	4
363.277	16
363.5922	4
364.2986	40
365.343	43
366.3165	12
367.3564	10
368.2589	1
369.2878	10
370.2339	3
371.3073	5
372.2614	3
373.2269	2
374.2426	2
374.6964	2
375.315	10
376.4441	5
377.302	10
377.714	1
378.2714	6
379.3202	32
379.8358	3
380.3659	7
381.2646	4
381.5459	1
382.3817	5
383.2985	4
384.0893	1
384.3705	2
385.2818	3
386.0494	2
386.3533	4
386.6377	1
387.1534	5
387.4152	3
388.2493	5
389.3616	6
389.7465	2
390.3027	24
391.2973	17
392.2548	3
392.7303	1
393.2495	8
393.5909	2
394.3221	7
395.3463	20
396.3253	61
397.2203	1
397.6832	2
398.3048	1
399.2858	3
400.2119	1
400.6247	1
401.0959	1
401.4295	4
401.7518	1
402.3558	2
403.3017	6
404.2622	6
405.265	8
406.4623	5
406.7604	1
407.3827	4
408.4215	3
409.3145	6
411.4592	1
412.2391	1
412.4288	1
413.126	2
413.7471	2
415.2603	7
415.987	1
416.287	6
416.4882	2
416.7834	2
417.3429	7
418.3784	23
418.73	2
419.3831	55
420.3669	11
420.764	1
422.3315	3
422.933	1
424.2545	3
426.3805	1
426.82	1
427.3212	3
427.7089	1
428.1729	1
428.7958	2
429.4512	3
430.3014	3
431.3042	8
432.3363	6
432.7518	1
433.3523	9
434.3732	7
435.4157	6
436.6836	2
436.9543	2
437.3192	2
438.1915	2
439.2683	2
440.0403	2
441.3104	4
441.479	2
441.7954	2
442.2123	2
443.2181	6
443.6594	2
444.3506	3
444.7417	1
445.3615	8
445.7656	3
446.3482	14
447.3528	29
448.3397	50
449.3623	18
449.9597	1
450.4533	2
451.3657	2
453.5611	3
453.959	2
454.3391	2
454.9367	1
455.3184	1
455.9194	2
456.4944	2
457.2287	5
457.4902	1
458.3789	5
459.2205	3
459.6836	1
460.3807	13
461.3817	36
462.2366	18
463.2816	28
463.7969	1
464.3723	3
465.4924	2
466.2386	1
467.3117	1
468.2613	1
469.4988	6
469.8728	2
470.4323	15
471.4483	6
471.9609	2
472.3438	3
473.2897	10
473.8462	1
474.4352	11
475.4721	6
476.2543	2
476.7996	1
477.4098	2
478.3285	2
479.2148	4
479.5897	4
480.2634	4
481.0768	2
481.4161	2
482.4081	3
483.3369	4
484.0822	1
484.6067	2
485.2742	5
485.8849	2
486.5361	2
486.7846	1
487.319	5
488.3635	7
488.7209	3
489.3853	66
490.4218	20
490.8832	2
492.4658	5
493.3416	1
494.5686	2
495.2837	3
496.423	5
497.3739	18
498.0583	3
498.7183	1
499.0743	2
499.7044	2
500.2662	2
501.4937	5
501.864	2
502.3495	6
502.965	2
503.5756	4
504.4039	4
504.9561	2
505.674	3
505.8641	1
506.2588	2
506.4505	1
506.8387	1
507.4836	2
507.9093	1
508.382	6
509.2122	9
509.4413	5
510.4129	4
511.1896	4
511.513	4
511.9745	1
513.2014	2
513.5085	2
514.3342	5
514.6462	1
515.3273	4
515.6718	4
516.3464	11
517.2876	19
518.6548	12
520.0416	15
521.3993	19
522.3961	39
523.6808	12
524.3459	10
524.8403	6
525.7658	2
526.1074	2
526.5626	1
527.0967	3
527.4459	2
528.3145	4
528.5776	2
529.383	5
530.4256	29
531.426	12
532.493	24
533.4741	4
534.2034	3
536.4111	302
537.368	8
538.3265	4
538.9992	2
539.563	1
540.3284	1
540.6307	2
541.5065	4
542.3825	12
543.4177	6
544.4108	14
545.3958	2
545.8331	3
546.3174	2
547.4749	2
548.0845	1
548.5202	2
549.0128	1
549.3851	2
549.8436	2
550.5428	2
550.9866	2
551.359	1
551.8631	2
552.416	2
553.4111	1
553.86	1
555.4928	15
555.9888	3
556.3581	1
557.4641	10
558.3766	13
559.4714	24
560.0847	4
560.423	2
560.9323	1
561.6221	5
562.4958	4
563.1694	2
564.1749	2
564.6924	1
565.3042	2
565.6281	1
566.6939	1
567.065	2
567.4849	1
567.7567	2
569.0131	1
569.4216	2
569.77	2
570.421	1
570.7091	1
571.4432	8
572.4429	19
573.5134	66
574.4092	9
575.3982	5
575.9955	4
576.5308	2
577.1346	1
577.4056	1
577.8267	2
578.8027	1
579.4899	6
580.4057	10
580.7893	5
581.395	4
582.141	2
582.3695	1
582.9327	4
583.5466	12
584.1981	3
584.4495	1
585.6691	7
586.0414	3
586.368	9
587.4572	10
588.4549	14
589.6503	10
590.3346	9
591.2443	12
592.5003	12
593.121	7
593.7139	13
594.7413	12
595.3654	6
596.4979	15
597.6819	49
598.7191	786
599.6432	41
600.6191	26
601.6694	152
604.5068	16
605.8029	6
606.6772	15
608.0349	17
616.5071	999
619.0005	105
620.0257	50
621.22	20
622.3184	11
623.8005	7

NAME: Mytiloxanthinone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 596.39
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: O=C(C=C(C(=CC=CC(C)=CC=CC=C(C)C=CC=C(C#CC(=C2C)C(C)(C)CC(C2)O)C)C)O)C(C1(C)C)(C)CC(C1)=O
INCHI: InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33,41,43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,40+/m1/s1
INCHIKEY: InChIKey=AEOORGIQHLESFZ-WMOUBNDNSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000083; CAS 83746-66-1; LIPIDBANK VCA0078; NIKKAJI J2.403.210H;
Comment: PrecursorMz=596.39, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1593
13.9741	2
14.9791	2
22.9441	1
24.9509	2
25.9564	8
26.9555	47
27.0754	1
27.9612	6
28.9648	36
29.9303	1
30.9493	6
35.9274	1
36.1783	1
36.9321	7
37.0978	1
37.2987	1
37.475	1
37.9335	21
38.9415	143
39.9523	21
40.9562	275
41.9338	9
42.9484	136
43.2953	1
43.9283	5
44.9508	5
47.9316	1
48.9323	4
49.1696	1
49.9319	45
50.9334	100
51.536	1
51.9434	30
52.9485	136
53.9431	9
54.3204	1
54.9588	303
55.9603	17
56.9735	77
57.9721	1
58.9596	14
59.1863	1
59.557	1
59.9367	1
60.9248	9
61.9311	32
62.1449	1
62.9349	87
63.1508	1
63.9391	18
64.1953	1
64.3757	1
64.5494	1
64.9475	133
65.6612	1
65.9556	34
66.4372	1
66.9569	137
67.9483	11
68.6836	1
68.9315	488
69.1749	1
69.9303	5
70.9386	47
71.2035	1
71.3505	1
72.9432	3
73.9043	29
74.9205	47
75.148	1
75.2782	1
75.3686	1
75.5853	1
75.9226	27
76.2431	2
76.9278	287
77.2063	2
77.3693	1
77.5725	1
77.9356	57
78.2173	2
78.539	1
78.9405	210
79.2861	1
79.4079	1
79.9402	15
80.95	147
81.2223	1
81.4434	1
81.9256	17
82.4192	1
82.6398	1
82.9579	999
83.2137	1
83.3315	1
83.7476	1
83.9402	7
84.942	92
85.1955	1
85.4366	1
85.8992	14
86.1637	1
86.9074	24
87.9213	11
88.2925	1
88.4617	1
88.6219	1
88.9243	55
89.2103	3
89.4771	2
89.678	2
89.9426	16
90.0905	2
90.1939	2
90.4178	2
90.9334	501
91.3398	1
91.5914	1
91.9437	44
92.2177	1
92.4938	1
92.9441	175
93.2551	1
93.4116	1
93.689	1
93.9308	17
94.4456	1
94.9493	142
95.1688	1
95.4682	1
95.5548	1
95.7313	2
95.9487	14
96.4154	1
96.5965	1
96.9577	66
97.5056	1
97.8999	10
98.9236	15
99.9071	4
100.5953	1
100.9257	20
101.1411	2
101.3841	1
101.5082	2
101.6385	1
101.9332	43
102.1666	2
102.4201	2
102.9345	114
103.196	1
103.5388	1
103.9441	41
104.3283	2
104.6314	3
104.9543	449
105.3575	2
105.9499	32
106.3027	1
106.4563	1
106.9594	184
107.3299	2
107.4934	1
107.952	22
108.4722	4
108.9606	106
109.1774	2
109.3365	1
109.4665	1
109.5877	1
109.9285	21
110.1075	1
110.3209	1
110.5693	3
110.9221	512
111.3387	1
111.5468	1
111.9308	7
112.1289	1
112.2296	1
112.4361	3
112.9118	22
113.0891	3
113.3023	4
113.4594	3
113.9269	18
114.0893	4
114.3047	3
114.4972	5
114.922	353
115.2536	4
115.4035	4
115.5136	1
115.9212	95
116.3168	3
116.5632	4
116.9386	231
117.2193	3
117.3163	1
117.5514	2
117.9352	40
118.1641	2
118.3906	2
118.5148	1
118.9416	444
119.2417	1
119.4363	3
119.6284	1
119.9508	23
120.2417	1
120.4269	1
120.525	1
120.9395	162
121.1759	1
121.3026	1
121.4415	2
121.5087	1
121.8999	26
122.9289	61
123.2626	1
123.5782	1
123.9083	19
124.3851	2
124.9421	422
125.2572	4
125.4847	2
125.9176	28
126.0705	3
126.2956	3
126.5201	2
126.9114	139
127.224	5
127.4696	6
127.9109	380
128.2005	5
128.9118	350
129.2312	2
129.3403	1
129.5088	2
129.9153	118
130.2226	1
130.3449	3
130.4993	2
130.9253	246
131.1407	4
131.2442	2
131.4275	1
131.6083	2
131.9235	52
132.1103	3
132.4119	3
132.9255	161
133.5681	1
133.9038	20
134.2343	2
134.5169	1
134.9042	140
135.2799	1
135.401	3
135.5016	1
135.6228	2
135.8967	14
136.2187	1
136.2912	1
136.4566	2
136.8949	109
137.2175	1
137.403	1
137.8961	28
138.3102	2
138.8964	113
139.1854	1
139.3362	2
139.8965	23
140.2427	4
140.9031	294
141.1522	4
141.3471	4
141.4551	2
141.9114	239
142.1867	2
142.9141	347
143.3272	2
143.9232	101
144.2949	3
144.4431	2
144.9234	262
145.2955	2
145.9154	50
146.2018	1
146.3351	2
146.433	1
146.5316	1
146.9236	217
147.3631	3
147.9276	21
148.3815	3
148.9218	57
149.294	2
149.4457	1
149.9023	22
150.2274	2
150.9166	135
151.1937	5
151.4548	6
151.9063	184
152.9171	298
153.1733	6
153.282	3
153.4424	4
153.9121	82
154.9208	276
155.2534	5
155.4812	2
155.9303	156
156.1906	3
156.3541	3
156.9456	312
157.9435	81
158.31	3
158.4893	3
158.9463	185
159.33	3
159.5736	2
159.9345	29
160.2497	2
160.3732	1
160.9425	137
161.3248	2
161.931	28
162.1811	2
162.3238	3
162.9379	75
163.3852	4
163.9389	52
164.2518	7
164.5247	8
164.9387	373
165.2335	4
165.3806	3
165.544	4
165.9535	119
166.2499	4
166.4392	2
166.9468	248
167.3283	2
167.5523	1
167.9714	78
168.9655	238
169.3639	4
169.5196	2
169.9815	91
170.9735	189
171.2729	3
171.6287	6
171.9656	47
172.3331	3
172.9693	117
173.2739	1
173.4459	2
173.9417	38
174.4139	4
174.9353	357
175.3016	3
175.9432	42
176.9525	85
177.1809	10
177.9434	226
178.303	2
178.9418	299
179.3017	1
179.9437	114
180.3427	4
180.951	236
181.2812	6
181.4658	4
181.961	93
182.3311	4
182.9656	212
183.2825	2
183.9605	46
184.34	2
184.4832	2
184.9622	100
185.5079	4
185.9667	26
186.4105	2
186.9388	62
187.4646	3
187.9432	26
188.1155	7
188.2501	4
188.9309	156
189.9331	49
190.4151	6
190.9496	195
191.4773	3
191.9488	151
192.2365	5
192.3598	3
192.9389	274
193.2613	4
193.4756	2
193.9469	119
194.497	7
194.9479	394
195.3493	4
195.4921	4
195.9446	63
196.3517	2
196.5347	3
196.9633	148
197.3265	3
197.9591	33
198.3771	4
198.9479	69
199.2223	3
199.3405	2
199.4905	2
199.942	30
200.9277	67
201.4993	4
201.9326	141
202.9332	148
203.2989	4
203.9364	63
204.9422	161
205.3027	1
205.952	95
206.9519	237
207.9579	86
208.9644	168
209.9519	41
210.4163	2
210.9573	88
211.3106	5
211.4797	2
211.9757	23
212.3348	3
212.9515	75
213.3908	4
213.934	20
214.1144	7
214.4954	16
214.9476	159
215.5225	3
215.9659	57
216.4971	6
216.9721	152
217.3173	3
217.9592	70
218.2202	3
218.4861	4
218.9782	156
219.4593	4
219.9844	83
220.2785	4
220.4971	4
220.9932	153
221.3237	4
221.9989	52
222.4687	4
223.0078	94
223.3575	3
223.5317	4
224.0151	31
224.1753	9
224.3608	3
225.0096	65
225.2538	5
225.4835	5
225.9848	45
226.3707	4
226.5633	3
226.978	59
227.3962	4
227.9821	60
228.4874	5
229.002	115
229.6268	3
229.9964	47
230.3914	3
231.0151	143
231.4067	2
231.5758	3
232.0265	68
233.019	140
233.3622	4
233.5191	2
234.0348	63
234.4853	7
235.0334	167
235.5178	21
236.0296	30
236.3585	2
236.5394	2
237.0304	79
237.2794	5
238.026	18
238.9952	86
239.3427	5
239.9908	23
240.1804	9
240.3975	6
240.9945	63
241.4484	4
241.993	33
242.4969	5
243.0129	103
243.3848	3
243.543	4
244.0071	49
245.0179	128
246.0115	52
247.0132	143
247.3906	3
248.0089	44
249.0281	79
249.5354	4
249.9893	22
250.2606	2
250.4939	5
251.0304	42
251.988	43
252.2821	4
252.4922	5
253.0044	59
253.4467	3
253.6267	2
254.0106	25
254.2329	5
255.0192	70
255.3849	2
255.4767	1
256.014	34
256.2612	4
256.5381	4
257.0219	103
258.0266	47
258.3503	1
259.0172	100
259.4213	4
260.0297	33
260.3711	4
260.4609	2
261.0462	110
261.4379	4
261.5955	3
262.0219	19
262.3303	1
262.4915	4
263.0333	68
263.351	2
263.4656	3
264.0302	23
264.4562	4
265.0167	41
265.4053	3
265.5441	2
266.0135	18
266.3208	4
267.0403	63
267.3314	2
267.5963	1
268.0362	25
268.428	5
269.0339	63
269.6235	5
270.0226	29
270.2827	4
270.4749	4
271.0428	66
271.4973	3
272.0392	31
272.4449	3
273.038	66
273.4722	3
273.5807	1
273.7354	3
274.0548	21
274.4125	1
274.5161	1
275.0534	54
275.5717	1
276.0161	23
276.423	2
277.0588	43
277.3176	3
277.5204	2
277.7288	4
278.0876	15
279.0232	47
280.0129	20
280.4883	2
281.0618	52
281.4955	3
282.0684	28
282.4986	3
283.044	62
283.4722	2
284.0475	26
284.6698	3
285.0556	56
285.4563	2
286.0696	27
286.2586	4
286.5067	4
287.0569	46
287.3889	2
287.5062	1
287.765	3
288.0657	17
289.0492	29
289.5514	3
290.0657	11
290.2606	3
290.4947	2
291.0646	20
291.3955	2
291.5058	1
291.7485	3
292.0858	11
292.3876	3
293.0596	29
293.3264	2
293.6435	3
294.0687	17
294.368	1
294.5664	4
295.0835	43
295.4427	1
296.0509	18
296.4066	3
297.0576	39
297.3472	2
298.034	24
298.4475	2
298.5728	1
299.0647	55
299.3495	3
299.4534	2
300.0401	15
300.3135	1
300.4652	1
300.6632	2
301.077	43
301.4138	3
301.5421	2
302.0243	7
302.2858	2
302.5536	1
303.0773	22
303.3574	1
303.5982	2
303.9653	7
304.219	4
304.4998	2
305.0515	23
305.4785	1
305.6625	3
306.0375	8
306.3085	1
306.558	2
307.0522	35
307.9944	9
308.4232	2
308.5887	2
309.0431	22
309.4933	1
309.7595	4
310.0414	10
310.5623	1
311.037	28
311.3254	4
311.411	2
311.6323	2
312.0314	14
312.5055	2
313.0503	65
313.4009	2
313.5744	1
314.0358	13
314.3251	1
315.053	31
315.6009	1
316.0796	9
317.0479	24
317.674	2
318.0822	7
318.3474	1
318.6176	1
319.0487	21
319.2167	6
319.4677	3
319.6321	1
320.0604	12
320.1813	6
320.5145	1
321.0602	16
321.1897	9
321.4858	1
321.6582	1
322.0602	8
322.2298	4
322.5231	2
322.6576	1
323.0511	16
323.2271	7
323.3388	4
323.5785	2
324.0515	15
324.2562	2
324.5704	4
325.0385	19
325.3699	1
325.6147	3
326.0572	7
326.4445	1
326.5927	3
327.0753	28
327.5501	2
328.0543	10
328.3085	3
328.557	3
328.7576	2
329.1143	23
329.7741	3
330.0822	11
330.2126	5
330.5422	1
330.6891	1
331.1075	30
331.3863	2
331.5526	2
331.683	2
332.0672	12
332.4169	2
332.6191	1
333.1094	39
333.3302	4
333.5582	1
333.8292	2
334.1066	12
334.369	2
335.0904	17
335.5652	2
335.7502	1
336.0687	6
336.3412	2
336.4847	1
337.093	15
337.2874	4
337.3878	2
337.6627	1
338.0542	7
339.0693	21
339.3744	1
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340.1427	6
340.3174	3
340.4928	1
340.7198	4
341.0808	16
341.7706	3
342.1008	6
342.2849	2
342.6803	2
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344.0674	5
344.4035	1
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345.6298	2
346.1057	17
346.4677	2
346.6606	2
346.7602	1
347.1165	30
347.5955	2
347.6822	1
348.1246	20
348.5434	2
349.1078	29
349.4549	1
349.7267	1
350	5
350.1649	3
350.2934	1
350.4002	2
351.048	10
351.4103	2
351.7367	1
352.112	6
352.2899	2
352.3969	1
352.7025	2
353.0972	20
353.3972	1
353.5881	1
354.1264	6
354.4809	1
354.5965	1
355.0732	14
355.2741	7
355.5082	1
356.0717	5
356.3302	1
356.4386	2
356.6792	2
357.0999	15
357.5502	1
357.6744	1
357.859	2
358.0378	2
358.2683	2
358.5506	2
358.7531	1
359.1173	9
359.345	2
359.4987	1
359.8127	1
360.1201	14
360.4384	1
360.5699	1
360.8745	4
361.126	6
361.4084	1
362.1492	4
362.3583	1
362.4748	1
362.6228	1
363.0806	4
363.4996	1
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364.4744	1
365.1112	8
365.3103	2
366.0412	3
366.4365	1
366.5659	1
366.6989	1
367.1093	15
367.2768	9
367.78	2
368.0381	3
368.2035	6
368.399	1
369.1015	8
369.4588	2
369.7831	2
370.1053	4
370.2772	2
370.4383	1
370.5915	1
370.713	1
371.1223	14
371.4632	1
371.7171	1
371.7991	1
372.1436	12
372.5767	1
372.7976	1
373.1674	15
373.5659	2
373.7523	1
374.1898	8
374.4582	1
375.1	5
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375.832	1
376.0558	4
376.371	1
376.4524	1
376.6367	1
377.0909	6
377.2686	5
377.5314	1
377.8676	1
377.9785	1
378.1433	1
378.589	1
378.7747	1
379.0844	11
379.4573	2
379.7168	1
379.9367	1
380.0855	2
380.2954	1
380.6154	1
381.1481	6
381.6413	1
381.7758	1
382.1202	2
382.443	2
382.7263	1
383.1672	11
383.5598	1
383.749	1
383.9641	2
384.1273	2
384.2338	1
384.4661	2
384.7473	1
385.1646	10
385.6789	2
386.1422	8
386.6005	2
386.8904	1
387.1559	5
387.4006	1
387.5905	1
387.8863	1
388.0043	1
388.1432	1
388.3137	3
388.6491	1
388.8239	1
389.1053	6
389.2068	1
389.3508	1
389.9194	1
390.0446	1
390.1612	1
390.7925	1
391.1193	10
391.5081	1
391.5945	1
391.9149	1
392.1366	3
392.7011	2
392.8559	2
392.9725	2
393.1028	4
393.2663	4
393.6307	1
393.8208	1
393.9857	1
394.0591	1
394.2154	1
394.7397	1
395.1178	6
395.3116	3
395.8532	2
396.078	2
396.2897	2
396.4475	1
396.745	1
397.1477	7
397.5468	1
398.227	2
398.4482	1
398.7709	1
398.9129	5
399.1464	9
399.3445	2
399.5175	1
400.1884	10
400.5365	1
400.7368	1
401.1931	34
401.6414	1
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402.1741	5
402.5857	1
403.0413	4
403.1653	2
403.3253	2
403.5308	1
403.6678	1
403.8589	1
404.1429	2
404.4465	1
404.6765	1
405.1207	5
405.2534	3
405.6846	1
405.9413	1
406.18	1
406.3105	1
407.1133	7
407.4501	1
407.9362	1
408.1252	2
408.6814	1
409.1813	7
409.4273	1
409.6502	1
409.8479	2
410.0002	1
410.2216	4
410.5723	1
410.9107	3
411.1416	4
411.3271	3
411.6814	1
411.9872	1
412.1981	5
412.3664	2
412.5247	1
413.1471	9
413.3464	5
413.468	1
413.6313	1
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414.6691	1
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415.1844	9
415.3412	4
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415.9055	1
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420.6384	1
420.9697	1
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422.2423	1
422.4022	1
422.7702	1
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423.2478	4
423.3998	1
423.8572	1
424.1252	4
424.2577	2
424.3485	1
424.4731	1
425.1583	8
425.4818	2
425.8341	1
426.1201	6
426.3183	4
426.4746	1
426.8198	1
427.1174	8
427.4071	1
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428.1248	9
428.5371	1
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429.8513	2
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430.4766	1
430.7554	1
430.8952	1
431.1719	3
431.3888	1
431.5934	1
431.7966	1
432.0041	2
432.0927	1
432.3075	1
432.7427	2
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433.5549	1
433.6558	1
434.0406	2
434.2064	3
435.0158	2
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435.7618	1
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436.2052	1
437.0897	6
438.2793	1
438.9946	1
439.2138	5
439.3933	1
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440.0848	1
440.3134	2
441.1226	4
441.3361	2
441.4731	1
441.5719	1
441.8878	1
442.1843	4
442.472	1
443.1342	16
443.4797	1
443.6168	1
444.0951	4
444.3735	4
445.1101	3
445.253	3
445.4485	1
445.6902	1
445.9918	2
446.1866	1
446.3923	2
447.0648	2
447.2473	4
447.4082	1
447.5547	1
447.9242	1
448.0758	1
448.35	1
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449.2305	3
449.6116	1
450.0244	1
450.2511	2
450.4647	2
450.8523	1
451.1165	5
451.4305	1
452.1257	1
452.5055	1
453.0419	5
453.2325	4
453.3957	1
453.6274	1
453.9863	4
454.1993	3
454.4534	1
454.969	4
455.052	2
455.2903	2
455.5323	1
455.8168	1
456.0667	4
456.2284	5
456.679	1
457.0965	4
457.4302	1
457.5334	1
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461.9834	1
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463.4958	1
463.6714	1
464.0154	2
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464.4612	1
464.7111	2
465.0258	2
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465.35	1
466.2618	1
466.7895	3
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467.2191	1
467.3577	1
467.7007	1
467.9375	1
468.1404	2
468.3116	3
468.4827	3
468.9203	3
469.2344	3
469.5391	1
469.781	1
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470.3732	2
470.4873	1
470.613	2
471.1886	18
471.7195	3
472.025	1
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472.4872	1
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473.1424	5
473.3562	3
473.8055	1
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474.2332	1
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475.0662	2
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475.522	1
475.8797	1
476.082	1
476.2286	1
476.3876	1
476.6058	1
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477.9852	1
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479.2281	3
479.411	3
479.6307	2
479.8164	2
480.3014	4
480.6664	5
481.5258	11
482.2118	8
482.5255	7
482.6267	3
483.0228	5
483.2614	5
483.432	2
483.5925	1
483.8752	2
484.1253	4
484.2793	2
484.3834	1
484.6501	2
484.8757	1
485.0507	1
485.1859	1
485.4455	4
486.0868	2
486.2661	2
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486.6067	1
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486.8706	2
487.1136	2
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487.4549	1
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487.8924	2
488.0052	1
488.3278	3
488.4109	2
488.6987	1
489.1833	4
489.3185	2
489.4314	2
489.5956	2
489.8393	3
490.0599	4
490.1937	4
490.3897	3
490.6125	1
491.2323	9
491.4334	4
491.8161	1
492.0678	3
492.6313	2
492.9988	2
493.302	3
493.7827	1
494.1242	2
494.2664	2
494.6858	2
494.88	1
495.2272	5
495.4496	1
495.8127	2
496.1932	7
496.4726	4
496.6394	2
496.7614	1
497.2134	5
497.4192	2
497.565	3
497.7816	1
498.1918	5
498.3571	2
498.4539	1
498.607	1
498.7875	2
499.1291	5
499.2648	5
499.3833	2
499.5161	1
499.6288	1
499.7812	2
500.0426	1
500.3734	3
500.5532	1
500.7706	1
501.2119	4
501.422	2
501.8034	2
502.0988	3
502.27	4
502.3545	1
502.5892	1
502.6809	1
502.8976	1
502.9857	1
503.1403	4
503.2509	4
503.3281	2
503.5333	2
504.2679	22
504.8878	2
505.0741	1
505.202	2
505.3573	2
505.6159	1
505.8414	1
506.1968	1
506.3673	2
506.4916	1
506.6816	1
506.9872	1
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507.5031	1
507.8022	1
508.0414	1
508.1953	1
508.3593	1
508.5046	1
508.8868	1
509.1202	4
509.3399	5
509.522	2
509.7012	2
509.8132	1
509.9787	1
510.2692	3
510.3682	2
510.5785	1
510.7469	1
511.2347	7
511.4508	4
511.6879	1
512.2596	21
512.4894	6
512.6499	1
513.0655	1
513.2578	5
513.4016	3
513.5563	2
513.8245	1
514.1049	2
514.2827	1
514.4461	1
515.2593	4
515.401	2
515.7632	2
515.9779	1
516.1016	3
516.2975	8
516.4102	1
516.6163	1
516.7761	2
517.2692	32
517.6313	1
517.8895	1
518.1295	4
518.272	2
518.538	2
518.7709	2
519.0211	4
519.2372	4
519.3956	1
519.6448	1
519.8086	2
520.0632	3
520.2342	3
520.4326	3
520.548	1
520.7111	2
520.8828	3
521.2817	7
521.5422	3
522.1396	6
522.3019	6
522.5934	4
522.8113	3
522.9368	2
523.1418	4
523.3575	5
523.5862	3
523.7905	2
523.9759	4
524.2783	7
524.3887	2
524.6376	2
525.0648	5
525.4061	4
525.5663	5
525.9416	3
526.1646	4
526.2556	2
526.4843	3
526.6972	2
526.9924	4
527.092	2
527.4269	3
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527.8433	1
528.1255	3
528.2482	3
528.5297	2
528.7253	2
529.0162	1
529.2905	3
529.3836	2
529.5778	1
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530.5075	4
530.7407	1
530.9349	2
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534.1894	1
534.4486	1
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535.0754	3
535.3657	4
535.6797	2
536.1058	4
536.3333	4
536.6322	2
536.7896	3
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537.4294	14
537.6967	2
537.8425	3
538.005	2
538.1531	2
538.3943	3
538.6023	1
538.777	2
539.2725	11
539.4631	3
539.6011	1
539.7759	1
540.1255	4
540.392	4
540.5249	1
540.6202	1
540.7344	1
541.0615	3
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542.3394	1
542.6572	1
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545.3851	1
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545.7211	1
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546.0671	2
546.4118	2
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547.3171	3
547.419	2
547.5722	3
547.8085	2
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548.2471	5
548.5954	5
548.8461	4
548.9769	6
549.2768	5
549.5875	5
549.8188	6
550.2336	8
550.6376	3
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552.3331	10
553.2185	12
553.5633	7
554.2593	9
554.688	11
555.1434	10
555.5901	10
556.0571	10
556.4432	9
557.0251	12
557.701	10
558.2592	7
558.5585	10
559.1919	8
559.3958	6
559.6879	8
560.035	9
560.1629	9
560.3184	7
560.6944	6
561.0798	4
561.215	5
561.3683	2
561.4999	6
561.74	2
562.2542	4
563.2825	39
563.579	13
563.9189	3
564.1292	2
564.3428	3
564.5327	2
564.6836	2
565.184	5
565.6049	5
565.9067	6
566.415	11
566.9703	10
567.3082	15
567.6259	12
567.7718	7
567.9588	7
568.2231	13
568.5387	11
569.424	16
570.282	20
571.1934	22
571.7069	19
572.5533	25
573.665	29
574.3122	31
578.237	320
580.351	45
581.3113	388
581.9139	21
582.2926	22
582.8729	17
583.5739	18
586.5087	24
596.2985	999
597.1	543
597.801	261
598.4754	140
599.4416	62
600.1774	43
601.0071	23
601.683	14
602.0333	13
602.2622	12
602.4673	9
602.8154	5
603.157	6
603.6799	4

NAME: Myxol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C(=CC=CC=C(C=CC=C(C=CC=C(C=CC(O)C(C)(C)O)C)C)C)C
INCHI: InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1
INCHIKEY: InChIKey=JJPMVSRTRMLHST-XDLIQHAKSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000084; CAS 31894-69-6; LIPIDBANK VCA1101;
Comment: PrecursorMz=584.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1670
13.9413	1
14.9911	4
18.9602	1
22.9352	1
23.9616	2
25.969	9
26.9723	47
27.978	5
28.9728	42
29.9651	1
30.959	29
36.9515	8
37.2861	2
37.9582	14
38.2298	1
38.3907	1
38.9559	105
39.9656	13
40.9751	198
41.9739	9
42.9694	183
43.9632	6
44.9833	4
46.8855	1
47.9679	2
48.9604	2
49.9506	32
50.9578	65
51.2641	2
51.5682	1
51.9767	16
52.969	108
53.971	7
54.9816	231
55.991	7
56.5102	1
56.9866	104
57.4652	1
57.5966	1
57.9925	2
58.9775	999
59.4932	1
60.0056	5
60.9377	2
61.957	19
62.3045	1
62.6258	1
62.9536	50
63.9483	12
64.1837	1
64.599	2
64.6659	1
64.9661	85
65.9825	21
66.1611	2
66.9809	133
67.9769	6
68.9862	147
69.9736	6
70.9702	55
72.9524	1
73.9447	18
74.9577	22
75.2068	1
75.3568	2
75.4532	2
75.7793	1
75.9431	9
76.1584	3
76.2767	4
76.4507	2
76.5432	1
76.6634	2
76.9538	249
77.2215	3
77.386	2
77.5411	2
77.7058	2
77.9553	50
78.1584	3
78.2857	2
78.476	1
78.663	2
78.9669	227
79.3828	2
79.9626	41
80.3347	1
80.5463	1
80.6472	2
80.9778	326
81.7572	1
81.9424	16
82.1246	1
82.4727	3
82.9776	91
83.8888	2
84.0097	7
84.3464	1
84.9654	63
85.3342	1
85.9585	6
86.9366	11
87.9491	8
88.0387	4
88.4794	2
88.6393	1
88.9642	35
89.1353	4
89.2257	1
89.3865	2
89.6136	2
89.7357	2
89.9326	8
90.101	1
90.32	2
90.4325	2
90.5196	2
90.6151	4
90.9653	460
91.422	4
91.5623	1
91.6788	2
91.9566	45
92.2988	1
92.9777	393
93.2275	1
93.3892	1
93.984	30
94.3749	2
94.6192	1
94.9854	250
95.2706	1
95.708	1
95.998	15
96.7451	1
96.9808	102
97.9767	5
98.9747	5
100.545	1
100.7247	2
100.9511	12
101.2069	2
101.5873	2
101.9556	21
102.3117	1
102.5095	2
102.5937	2
102.6786	3
102.9777	90
103.4207	2
103.5376	2
103.6533	1
103.9792	29
104.1926	2
104.284	1
104.3798	1
104.5182	4
104.987	574
105.3476	1
105.6507	1
105.979	50
106.2378	1
106.5427	4
106.6709	2
107.0012	257
107.3962	2
107.4798	2
107.9877	22
108.9942	114
109.981	7
110.9916	22
111.8968	2
112.4263	1
112.6386	2
112.7616	1
112.9765	13
113.1135	3
113.2506	3
113.3857	2
113.5488	1
113.8079	5
113.9908	10
114.1299	2
114.3377	3
114.4985	3
114.6587	2
114.9634	244
115.2402	2
115.512	2
115.6603	2
115.9642	94
116.2108	2
116.4378	4
116.6578	2
116.9787	229
117.2659	2
117.3757	4
117.6286	2
117.9839	65
118.5964	2
118.979	519
119.4996	1
119.6648	3
119.9744	71
120.2455	2
120.4424	2
120.59	1
120.9801	211
121.2645	2
121.4784	2
121.646	1
121.9725	19
122.5236	2
122.6181	1
122.9914	60
123.5973	1
123.9646	6
124.5965	2
124.754	3
124.9818	13
125.271	1
125.5067	2
125.6759	2
125.9757	13
126.3493	2
126.9522	93
127.1982	6
127.4811	4
127.9559	247
128.3058	5
128.4802	5
128.9576	302
129.3923	1
129.9618	131
130.1977	2
130.3276	2
130.5272	2
130.9699	356
131.4156	2
131.6688	3
131.9728	72
132.3421	1
132.9743	289
133.3564	5
133.543	2
133.9874	35
134.2896	2
134.5352	3
134.9821	129
135.3298	2
135.6476	1
135.8347	7
135.972	11
136.9832	26
137.1805	2
137.6539	2
137.9523	8
138.1426	1
138.5022	4
138.9461	42
139.3783	3
139.6543	4
140.0244	10
140.1704	7
140.2612	4
140.4453	5
140.6433	5
140.9605	188
141.2252	3
141.3575	3
141.4866	2
141.9668	198
142.3813	3
142.5006	3
142.5817	2
142.9635	336
143.3191	4
143.6127	3
143.9705	120
144.3383	4
144.5537	3
144.9799	434
145.2754	2
145.4235	4
145.5339	2
145.6715	2
145.9857	53
146.3278	4
146.529	3
146.9905	135
147.4489	2
147.6112	1
147.9824	19
148.479	1
148.6601	4
148.9739	67
149.3568	1
149.5108	2
149.7379	2
149.9803	15
150.1497	3
150.3257	1
150.4154	1
150.5629	3
150.755	8
150.9804	29
151.2383	4
151.4033	2
151.5749	4
151.9601	88
152.3121	7
152.4439	3
152.5677	2
152.974	115
153.383	2
153.5909	2
153.9808	68
154.2468	2
154.5082	2
154.6496	3
154.9892	219
155.3162	4
155.4717	2
155.9972	153
156.3505	1
156.5135	2
157.0101	358
157.2634	6
157.4975	6
157.6399	4
158.0199	80
158.5311	4
159.0178	203
159.3185	3
159.4584	4
159.5294	2
160.0246	33
160.2042	3
160.5313	4
161.0114	66
161.3589	2
161.6045	1
161.7414	4
161.9911	7
162.1555	4
162.3851	3
162.6222	2
163.0151	39
163.3363	3
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503.9614	2
504.1103	1
504.4309	3
504.6034	1
504.7158	2
504.9785	1
505.1174	5
505.4173	10
505.6793	3
506.1145	2
506.3243	3
506.4875	2
506.635	2
506.8483	2
507.0173	4
507.1619	5
507.4561	7
507.6609	4
507.8363	1
508.0016	6
508.2737	12
508.3983	10
508.5436	3
508.7849	7
509.0685	9
509.4064	24
509.7408	5
509.995	5
510.174	14
510.3881	17
510.5707	8
510.7863	4
510.9044	1
511.1156	5
511.3441	5
511.5926	9
511.7694	5
512.0974	3
512.303	4
512.3989	2
512.6331	2
512.7993	5
512.9876	3
513.1573	3
513.3693	6
513.5298	4
513.7024	4
513.8513	1
514.2689	3
514.4265	1
514.5769	8
514.7689	7
514.9293	2
515.0955	4
515.2473	5
515.3697	2
515.4769	5
515.7028	5
515.8871	3
516.0601	2
516.3188	3
516.6069	5
516.7913	3
516.8914	2
517.0479	2
517.7655	3
517.9971	3
518.3202	5
518.9028	2
519.093	1
519.2845	2
519.4619	2
519.6791	1
519.8436	1
520.2368	3
520.3369	1
520.6965	2
520.8109	3
520.9982	3
521.1462	2
521.7889	1
521.9519	2
522.1135	3
522.2665	3
522.353	1
522.5018	3
522.7813	1
522.9472	2
523.2625	13
523.4549	5
523.6601	8
524.3737	103
525.3806	179
525.864	7
526.3868	45
526.7566	6
527.0412	1
527.1528	2
527.3709	4
527.5526	4
527.6813	1
527.8466	1
528.0576	5
528.325	3
528.5031	2
528.8193	1
529.0589	2
529.2263	2
529.6097	1
530.3514	2
532.8804	4
533.5393	3
533.7089	2
533.8326	2
534.2405	1
534.4372	2
534.6268	2
534.9939	2
535.2272	1
536.8358	1
537.371	1
537.532	3
537.6709	2
538.1138	2
538.3687	2
538.5253	4
538.7143	2
538.8274	2
538.9977	2
539.2153	4
539.4121	2
539.6976	2
540.1887	3
540.3912	4
541.0454	2
541.3553	2
541.5715	2
541.7182	2
542.1126	3
542.3159	4
544.1965	1
544.5122	2
544.7756	2
545.8688	3
546.2548	2
546.5383	2
546.8605	2
547.0667	3
547.4741	2
548.2954	7
548.5825	5
548.8181	2
549.1002	2
549.29	2
549.5464	2
550.2396	5
550.3455	5
550.5761	1
551.4183	31
551.6912	6
551.9734	1
552.2763	8
552.4424	5
552.5435	3
552.6229	2
552.7755	2
553.0598	3
553.5347	3
553.7116	2
553.9515	1
554.218	2
554.4107	4
554.6851	2
554.915	2
555.0747	2
555.4185	2
555.5969	2
555.7408	1
555.9078	1
556.0202	1
556.1678	2
556.4264	1
556.9185	2
557.1664	2
557.4401	1
557.6765	1
557.9186	4
558.0841	2
558.2804	2
558.3585	1
558.5197	3
558.6372	1
558.9123	2
559.163	3
559.3565	1
559.5853	2
559.8992	5
560.075	2
560.2166	4
560.3596	3
560.5468	1
560.7728	4
561.0723	4
561.2818	4
561.507	3
561.7658	5
562.0161	3
562.1962	3
562.3449	2
562.5487	2
562.8168	4
562.9355	3
563.1264	4
563.3066	5
563.8564	7
564.2211	8
564.5292	11
564.836	8
564.9855	5
565.584	10
565.8064	6
566.5193	100
567.0707	12
567.3725	24
567.645	13
568.4002	36
568.7835	6
568.9552	10
569.4487	33
569.7326	14
570.0452	2
570.2562	4
570.5266	7
570.6746	6
570.9193	6
571.1832	3
571.3655	5
571.5501	6
571.829	5
571.9871	8
572.2196	7
572.4857	11
572.6259	4
572.9714	4
573.2483	7
573.543	3
573.7648	8
573.91	6
574.1089	6
574.3735	6
574.8801	9
575.2299	6
575.4288	5
575.6849	5
575.8215	7
575.936	7
576.1635	7
576.5892	7
576.8447	8
577.1108	9
577.3741	6
577.7891	13
578.413	14
580.0781	31
584.3979	999
585.4017	301
586.1667	131
586.9545	70
587.5745	48
588.2386	21
588.5182	19
589.0009	13
589.2111	18
589.7789	12
590.0885	7
590.3259	5
590.5197	4
590.7621	2
590.9001	4
591.3063	2
591.8419	1
592.1637	4
592.5062	3
592.6221	4
592.8581	1
593.0791	6

NAME: 4-Hydroxymyxol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C1O)C(=C(C(C1)(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC=C(C=CC(O)C(C)(C)O)C)C)C)C
INCHI: InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38+/m0/s1
INCHIKEY: InChIKey=BOVRCQYBOHNUIF-WGYDBEQGSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000085; LIPIDBANK VCA1108;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1586
1.7093	2
9.9399	1
13.9783	1
14.9862	6
17.9825	1
18.9864	2
22.9417	33
25.9633	7
26.7517	2
26.9657	36
27.9676	4
28.9719	47
29.9359	3
30.958	41
31.9434	1
34.3565	1
35.0806	1
36.6236	1
36.9624	4
37.8623	3
37.9616	15
38.9552	127
39.1923	1
39.9675	20
40.973	197
41.2369	1
41.9775	18
42.9632	194
43.9659	6
44.9505	20
46.9261	4
48.8755	4
49.9468	29
50.9489	55
51.9478	27
52.4748	1
52.9653	97
53.9552	5
54.9716	226
55.9515	13
56.9757	80
58.0035	5
58.7592	2
58.9756	999
59.9529	8
60.2766	1
60.9629	7
61.4278	2
61.9594	20
62.5657	1
62.955	64
63.6117	2
63.9988	6
64.1449	1
64.495	3
64.9622	73
65.3776	1
65.9579	16
66.9741	123
67.9508	17
68.9823	135
70.001	14
70.9644	69
71.47	2
72.2138	1
72.9374	13
73.933	18
74.9454	16
75.0922	3
75.9335	11
76.5479	3
76.9513	280
77.2588	1
77.4552	4
77.5523	1
77.9641	56
78.3692	3
78.5284	5
78.9622	176
79.4781	1
79.5764	3
79.9543	42
80.9733	279
81.3755	1
81.9311	20
82.4821	2
82.9594	74
83.594	2
83.9551	9
84.9644	43
85.9606	10
86.9437	28
87.9237	5
88.7132	1
88.9655	49
89.2314	4
89.4405	3
89.517	2
89.7643	4
89.9639	16
90.1557	6
90.3359	3
90.4708	1
90.526	1
90.6671	2
90.9562	403
91.2277	2
91.315	1
91.6894	1
91.946	39
92.1368	2
92.5064	3
92.6592	1
92.9688	258
93.2478	2
93.8513	5
94.0003	18
94.2539	3
94.9734	240
95.9618	12
96.1157	1
96.966	96
97.8327	8
97.973	7
98.2099	1
98.9546	7
99.1045	3
100.0321	3
100.5997	1
100.8636	7
101.0474	5
101.2432	2
101.7706	4
101.9767	29
102.181	2
102.3445	4
102.4276	3
102.9657	77
103.2983	4
103.9634	30
104.6503	3
104.9726	468
105.2995	5
105.3975	2
105.6728	1
105.9868	41
106.4804	3
106.59	1
106.9871	245
107.3418	2
107.5037	4
107.9751	31
108.3227	4
108.5405	2
109.0015	142
109.4064	1
109.9961	20
110.1552	3
110.9725	44
111.9621	11
112.0413	3
112.5071	5
112.695	3
112.9796	13
113.1881	1
113.3359	4
113.478	3
113.9993	11
114.5397	6
114.9541	202
115.3681	2
115.6764	2
115.9661	66
116.1976	6
116.4226	2
116.6214	7
116.9599	172
117.3456	1
117.9854	48
118.4923	4
118.6324	3
118.9745	404
119.2425	4
119.3355	4
119.4725	1
119.793	5
119.987	24
120.2263	2
120.4171	3
120.9608	183
121.2167	3
121.3275	2
121.9426	30
122.6004	1
122.9614	83
123.9635	20
124.6349	5
124.7475	8
124.9754	29
125.9626	16
126.5732	5
126.9538	90
127.1902	9
127.3065	2
127.5129	3
127.9398	228
128.1882	4
128.3681	7
128.4721	4
128.9414	264
129.2445	2
129.3389	3
129.9535	103
130.238	3
130.3902	3
130.6093	5
130.9518	272
131.2997	4
131.4041	3
131.7003	1
131.9664	61
132.2287	5
132.4167	2
132.589	3
132.9659	229
133.3378	5
133.53	4
133.6294	2
133.9726	22
134.1775	1
134.3264	3
134.6626	1
134.9646	82
135.429	3
135.7756	5
135.9585	27
136.6045	2
136.9654	72
137.3921	1
137.9455	19
138.9333	42
139.4359	2
139.7702	12
139.9574	26
140.0762	10
140.2999	6
140.4015	2
140.5223	3
140.9501	196
141.1707	4
141.3581	5
141.9365	124
142.2059	1
142.9527	304
143.5188	1
143.6187	1
143.9486	104
144.2486	4
144.4153	2
144.5566	2
144.9669	337
145.3079	5
145.5269	4
145.9602	51
146.3136	4
146.5655	4
146.9686	107
147.5886	3
147.9747	21
148.4098	3
148.5772	1
148.965	53
149.2706	1
149.4012	2
149.5427	3
149.9624	24
150.4621	4
150.6063	2
150.9492	41
151.2205	3
151.3588	3
151.5253	3
151.6496	5
151.9559	90
152.4525	5
152.9574	103
153.968	61
154.3356	6
154.9654	147
155.2127	4
155.9731	123
156.5498	4
156.6396	3
156.9871	277
157.2504	6
157.5684	1
157.9865	79
158.1771	7
158.2737	4
158.4528	3
158.6123	2
158.997	160
159.3182	6
159.4136	1
160.0083	30
160.2743	2
161.0042	74
161.2447	3
161.4534	5
161.5923	1
162.001	20
162.1217	5
162.4384	1
162.6873	1
162.9993	38
163.3746	1
163.7194	8
163.8348	11
164.0779	12
164.6131	5
164.9848	161
165.4511	2
165.9883	46
166.3501	3
166.4821	3
166.6523	4
166.9973	120
167.4119	1
167.5998	2
168.0208	41
168.2865	4
168.572	4
168.6531	3
169.013	197
169.3989	4
169.6983	4
170.0394	78
170.3117	3
170.3947	2
170.6111	2
171.0283	139
172.017	46
172.5893	2
173.0412	71
173.3786	1
173.4973	4
173.6958	1
174.0225	25
174.5014	2
174.713	5
175.0257	56
175.3506	1
175.6969	2
176.0104	29
176.1642	2
176.3199	6
176.959	36
177.1354	14
177.3316	8
177.4711	7
177.6701	6
177.9998	88
178.5014	2
178.9976	115
179.2311	4
179.3598	2
180.0016	72
180.3449	7
180.5874	5
181.0042	108
181.406	4
181.648	4
182.0315	58
182.2407	4
182.3635	1
182.5289	5
183.0251	136
183.2757	6
183.4007	1
183.5648	1
183.6747	2
183.9054	30
184.0476	32
185.0137	64
185.376	5
185.4956	3
185.9715	35
186.5624	6
187.0221	49
187.6078	1
188.0499	23
188.4632	2
189.0088	65
189.29	3
189.4534	1
189.6147	3
189.7429	2
190.0228	22
190.5545	3
190.9974	52
191.6018	5
192.0243	66
192.5117	4
192.9993	121
193.4947	3
193.655	5
193.977	45
194.3067	5
194.5618	4
195.0099	118
195.2644	6
196.0116	47
196.4967	1
197.0131	103
197.4092	1
197.7423	4
198.034	22
198.4725	3
199.029	59
199.2931	4
199.6148	4
200.0219	10
200.3846	3
200.5435	4
200.7759	4
201.0673	25
201.1631	9
201.3262	2
201.5601	4
201.955	33
202.6112	4
202.9981	49
203.3524	4
203.4684	6
203.795	1
204.0432	18
204.2683	3
204.5603	6
205.0067	54
205.7989	7
206.0194	25
207.0202	97
207.2917	3
207.4456	3
208.0019	52
208.3558	7
208.4491	4
208.5571	3
209.0169	87
209.3319	6
209.6574	1
209.9927	27
210.4006	3
210.4975	3
211.0548	63
211.6066	4
211.9171	21
212.1683	5
212.4852	4
212.6478	2
213.0555	45
213.295	3
213.3984	4
213.8391	6
214.0605	13
214.203	5
214.5733	1
214.9946	29
215.4217	4
216.046	27
216.255	3
217.0258	43
217.2216	5
217.5596	3
217.8416	5
218.0718	16
218.2678	5
218.8558	28
219.0749	58
219.2871	2
219.6898	4
220.0701	27
220.5626	1
221.044	67
221.3608	4
221.5802	4
221.7751	4
222.0569	18
222.2336	4
222.6087	1
223.0548	47
223.5409	2
223.6742	3
223.7942	2
224.0496	14
224.2454	2
224.35	4
224.4426	4
224.642	4
225.0547	20
225.5834	4
225.6768	2
225.8215	3
226.0764	20
226.4508	1
227.0585	24
227.412	2
227.7092	10
227.7753	5
228.0614	26
228.7447	2
229.0605	39
229.3207	3
229.832	6
230.0888	32
230.3871	4
230.6158	4
231.0683	38
231.3154	4
231.5132	5
231.5962	4
231.7462	4
231.8947	11
232.1109	26
232.7676	3
233.104	49
233.7958	2
233.9398	4
234.1591	20
234.3438	3
235.1127	53
235.339	8
235.6947	1
236.1222	11
236.3592	3
236.6348	2
236.7839	5
237.0815	21
237.4262	2
237.5324	1
237.9222	2
238.1058	15
238.2585	4
238.8399	8
239.0686	37
239.1799	13
239.6136	6
239.7495	1
240.0846	20
240.4854	4
241.0728	24
242.0529	10
242.2813	4
242.5463	6
242.7253	4
242.8381	3
243.0581	29
243.4212	1
243.8957	4
244.1461	10
244.3006	2
245.0772	44
245.3877	4
245.5655	2
246.0432	10
246.5691	3
246.7385	4
246.9609	22
247.1134	37
247.5335	3
247.9543	9
248.1337	11
248.2467	5
248.7497	2
248.939	13
249.1601	22
249.4965	3
249.753	4
249.9	7
250.0505	11
250.1381	7
250.3198	3
250.4308	3
250.7842	4
251.1214	25
251.4863	2
251.7288	8
252.0265	13
252.4969	4
252.7664	3
253.0592	17
253.3281	2
253.5913	2
254.0025	12
254.4384	8
254.8292	3
255.055	11
255.2313	7
255.586	4
255.9131	4
256.1093	15
256.7545	3
256.8516	5
257.0839	34
257.2022	14
257.4282	5
257.7796	2
257.9582	12
258.073	10
258.1807	11
258.3005	2
259.0801	39
259.2644	6
259.397	4
259.4912	4
259.8563	5
260.1208	17
260.4115	3
261.0717	23
261.322	3
261.8093	2
262.042	13
262.567	3
262.694	4
263.1255	19
263.2688	7
263.8025	4
264.0623	11
264.8241	7
265.1024	24
265.3886	4
265.6556	2
265.7686	3
266.1116	14
266.5712	4
266.7361	2
267.0259	12
267.1375	7
267.3108	3
267.6811	1
267.8097	3
268.0485	7
268.5645	2
268.8296	8
269.0507	15
269.2491	7
269.3728	4
270.0476	12
270.2809	4
270.5106	2
271.0924	18
271.2219	17
271.6928	3
272.1126	6
273.1075	23
273.2292	10
273.8386	7
274.1767	11
274.7948	4
274.9963	12
275.1394	15
275.4193	2
275.5205	4
276.0319	8
276.1437	6
276.2606	2
276.5092	3
277.0828	14
277.2602	6
278.0511	7
278.2061	4
278.3042	4
278.8882	6
279.0802	10
279.2474	11
280.094	12
281.1081	13
281.249	7
281.9679	10
282.2135	2
282.5552	4
282.8742	2
283.0465	15
283.2103	5
283.3478	2
283.9916	8
284.1754	7
284.3043	4
284.669	1
285.0266	11
285.2012	11
285.3815	2
285.9608	10
286.0997	12
286.2287	5
286.6742	3
287.099	25
287.2223	4
288.1598	29
288.7595	6
289.0377	9
289.2174	13
289.3786	2
289.6489	1
289.8208	7
290.0969	7
291.0272	12
291.1884	12
292.0262	9
292.4138	3
292.8257	4
293.0406	19
293.2262	10
293.3061	5
293.7038	2
294.0521	11
294.2047	5
294.4159	3
294.697	1
295.0544	11
295.2099	7
295.4218	4
295.9192	3
296.1283	2
296.346	5
296.6985	3
297.1118	9
297.301	2
297.735	2
297.8307	1
298.0035	9
298.0941	4
298.1998	2
298.6254	2
299.1253	20
299.3152	2
299.6766	2
299.9266	3
300.0774	3
301.1354	22
301.4998	5
302.1587	6
302.3752	4
302.764	1
303.0599	7
303.2222	13
303.3702	4
303.995	5
304.1616	9
304.2459	4
304.921	4
305.0718	13
305.1855	10
305.7856	2
306.7269	3
307.0589	4
307.2392	3
307.9769	8
308.2388	1
309.0611	13
309.2293	7
310.069	8
310.3117	2
310.4986	4
311.0864	10
312.0818	10
312.248	4
312.9185	3
313.0925	16
313.2638	7
313.3727	4
314.1264	3
314.2202	4
314.385	8
314.8344	2
315.0787	7
315.2464	2
315.5568	4
316.0248	4
316.1366	4
316.3166	4
316.8391	2
317.0478	9
317.189	4
317.9032	2
318.0495	7
318.2094	13
318.8068	3
318.9459	12
319.1295	14
319.3117	2
319.4774	4
320.0929	11
320.5513	3
321.0543	3
321.2057	7
322.196	6
322.3525	2
323.193	7
323.7256	4
324.1564	5
325.1257	7
325.6184	4
326.1836	12
327.0262	9
327.1677	7
327.3071	8
327.4507	1
327.6059	3
327.9522	5
328.2008	6
328.4688	2
329.0969	4
329.2608	9
329.7646	3
330.0147	7
330.2296	4
330.7148	1
330.8737	5
331.0491	6
331.2123	15
331.896	6
332.047	4
332.1908	3
332.3799	4
333.107	7
333.2774	3
333.9931	3
334.2585	2
334.657	2
334.9362	4
335.0642	9
335.37	4
336.0031	4
337.0746	4
337.2186	3
338.1701	9
338.8046	6
339.0511	4
339.1805	19
340.0357	4
340.2958	3
341.0369	2
341.1943	5
341.3762	4
342.1289	7
342.2914	4
342.4237	2
343.1299	4
343.2233	4
343.6303	3
344.0252	4
344.1712	3
344.3913	4
344.7732	2
345.3055	3
345.7472	5
345.9048	1
346.1479	7
346.3192	2
347.0473	7
347.2467	4
347.9253	4
348.1577	4
349.0467	4
349.1899	3
349.4807	4
349.7903	4
349.9702	1
350.1552	7
350.2993	4
350.9206	1
351.0077	1
351.3965	4
351.9114	4
352.0836	6
352.2751	8
353.0522	4
353.2309	3
353.3065	2
353.9094	3
354.1652	7
354.346	4
355.2394	7
355.4087	3
356.1567	4
356.3066	3
356.4089	4
356.641	4
357.1541	6
357.3127	9
358.0263	4
358.1949	9
358.4141	3
358.9533	4
359.1523	4
359.2914	3
359.6902	1
359.8113	2
359.9497	4
360.1307	4
360.2475	5
360.4329	2
361.2254	11
361.9524	3
362.1031	3
362.2077	7
362.3361	9
362.6701	3
362.9983	10
363.0762	4
363.2054	1
364.1815	5
364.3676	4
365.1974	15
365.8729	4
366.1792	3
366.8818	2
366.9755	1
367.1067	6
367.1961	4
367.3352	3
367.79	5
368.0459	10
368.433	2
369.1705	10
370.3754	3
370.6501	4
370.8686	4
371.0612	9
371.2624	3
371.9085	4
372.0204	4
372.1653	4
372.3875	4
372.6875	2
373.0136	4
374.4788	1
375.0099	5
375.2992	5
375.787	4
376.4004	2
377.1395	4
377.6231	4
377.7768	3
378.0598	7
378.4236	2
378.9131	1
379.2127	7
379.6278	2
380.0228	2
380.2336	4
380.8814	3
382.1183	4
382.3333	5
383.1794	4
383.3085	5
383.8965	4
384.0437	4
384.3539	2
384.509	3
384.6569	2
384.9766	4
385.1981	6
385.3511	7
386.2033	9
386.567	3
387.1264	7
387.6381	3
388.0517	4
388.2589	4
388.861	4
388.9526	1
389.1974	7
390.1475	5
391.2552	5
391.3585	3
391.8676	3
392.2424	4
392.4078	3
392.5197	3
393.1691	4
393.2854	6
393.445	1
394.067	3
394.9548	4
395.3276	3
395.5075	9
395.9909	3
396.1954	8
397.1131	3
397.3805	6
398.015	4
398.1133	5
398.3092	6
398.8766	1
399.0746	7
399.3305	6
399.6522	3
400.109	7
401.0193	3
401.1523	3
401.4017	4
401.6317	1
401.7502	2
402.0272	4
402.1689	5
402.4118	3
402.9549	2
403.1082	8
403.3093	7
404.0687	6
404.3891	3
404.9547	4
405.1529	3
405.9681	2
407.1691	3
407.3138	4
407.4216	3
408.2428	6
408.41	4
409.4549	3
410.2264	8
410.3198	5
410.7005	3
412.057	2
412.1656	3
413.2048	8
413.7489	3
414.0921	6
414.1991	4
414.8704	4
415.1963	5
415.3372	7
415.7737	2
416.1344	5
417.1636	4
417.8294	3
418.0246	2
418.1952	3
419.0352	12
419.2138	6
419.4387	2
419.5529	3
420.2087	3
420.3005	4
420.4358	3
420.8682	3
421.1632	4
421.7425	2
422.0071	6
422.1424	2
423.1065	3
423.5875	2
424.0707	6
424.2096	11
424.4772	3
425.1384	3
426.1136	7
426.5391	5
427.1187	3
427.2482	4
427.437	2
428.0876	2
428.2996	5
428.393	4
428.8692	3
429.0791	1
429.2159	8
429.7196	3
430.1719	4
430.4691	3
431.1965	16
431.3527	7
431.459	3
431.5522	2
432.1748	6
432.3542	10
432.493	8
432.8076	4
433.1591	6
433.4094	4
433.8477	2
434.3655	2
435.0324	4
435.2777	4
436.0568	4
437.0971	4
437.2288	4
437.6687	2
438.0674	8
438.9603	4
439.4828	3
440.7956	1
441.172	2
441.9016	4
442.202	5
442.4423	4
442.6081	4
442.9794	4
443.1619	4
443.8206	6
444.1211	16
444.3521	4
444.4976	4
444.8871	3
445.0066	4
445.2137	18
445.3802	7
445.8957	4
446.0688	3
446.3382	7
446.7777	2
447.1862	28
447.3042	15
447.4606	8
448.3	5
449.1888	6
449.3206	4
449.4394	4
451.4206	4
452.2784	6
452.6559	4
453.1392	4
453.4123	2
454.2703	6
455.237	3
456.0168	1
456.2277	4
457.0598	3
457.291	7
458.2435	7
458.4218	4
458.7836	2
458.9474	4
459.1997	3
459.3222	8
460.2654	5
460.7918	5
461.4545	4
462.0448	4
462.3138	4
462.5705	4
463.1369	4
463.3806	6
464.0202	4
464.15	4
464.7477	1
464.9957	3
465.2851	4
465.9927	2
466.0934	4
466.3619	10
466.5342	6
467.4674	4
468.2711	8
468.5108	5
469.0806	3
469.2885	4
469.7294	4
470.0915	8
470.329	4
470.4138	4
470.7983	3
470.9859	1
471.1155	4
471.3654	2
471.5153	4
471.8803	5
472.0679	4
472.2953	6
472.5032	4
472.9769	4
473.1435	2
473.4354	5
473.6419	10
473.7679	4
474.0584	10
474.2641	11
475.2783	8
475.7188	1
475.8637	3
476.1629	4
477.0642	4
477.2048	3
477.3178	4
477.4446	3
478.1432	3
478.2366	4
479.3229	7
479.6121	3
481.5892	1
481.9132	4
482.3162	4
482.7403	3
482.986	3
484.3329	4
484.528	6
485.3544	8
485.838	5
486.0273	3
486.2057	4
486.4123	8
486.6574	7
486.8988	11
487.104	9
487.3542	5
487.5369	11
487.8379	4
488.03	5
488.2396	4
488.8024	4
488.9264	4
489.289	6
489.6734	11
489.9098	4
490.0599	4
490.4349	11
490.5981	6
491.0442	1
491.1841	6
491.3691	10
491.4982	4
491.6636	4
492.4594	4
492.5551	4
493.4953	8
494.0487	2
494.3341	6
494.9273	5
495.1048	9
495.8031	4
496.1016	4
496.2233	6
497.0746	4
497.1666	5
497.2731	3
497.9519	1
498.2222	7
498.4077	3
499.0938	4
499.3228	4
499.4655	4
499.5981	4
500.1047	4
500.1938	2
500.3221	3
500.738	4
501.3576	8
501.5533	5
501.7497	4
501.8338	3
502.2498	9
502.3839	4
502.4904	4
502.6223	4
502.9586	4
503.1985	3
503.3927	2
503.8849	4
504.0922	5
504.4459	5
504.6757	6
504.8475	3
505.0794	9
505.2157	4
505.4622	9
505.6681	4
505.7971	12
506.2618	13
506.6018	10
506.857	6
507.1542	6
507.4855	7
507.6451	6
507.9633	15
508.3519	68
508.5361	44
508.7957	3
509.2314	7
509.3482	6
509.4903	4
509.7818	6
509.9043	4
510.243	17
510.52	8
510.8448	2
511.0696	1
511.3496	3
511.6853	7
511.9573	6
512.156	9
512.3903	9
512.486	4
512.631	3
512.7623	1
512.8965	2
513.2751	6
513.4434	6
513.7335	4
514.2289	4
514.4711	3
514.6865	3
515.4772	5
517.1812	4
517.3575	3
517.6005	4
518.0504	6
518.2332	9
518.4951	3
519.1539	3
519.4129	2
519.677	2
520.14	9
520.2952	9
520.4774	4
520.6058	8
521.4594	6
521.6086	2
521.8526	1
522.2805	9
522.4833	10
523.337	44
523.4941	30
523.639	17
523.8127	3
524.2335	9
524.3936	14
524.5695	8
525.0519	9
525.2235	8
525.4879	12
525.729	3
526.2222	11
526.3975	11
526.554	3
526.6561	4
526.8212	9
526.8943	5
527.0305	4
527.2101	6
527.4274	9
527.6382	5
527.9692	4
528.1743	8
528.3075	3
528.5067	6
528.8551	8
529.1028	5
529.3672	5
529.5288	5
529.6121	3
529.7237	3
529.8179	5
529.933	4
530.196	7
530.4641	4
530.5734	5
531.1291	4
531.4703	8
531.8101	1
531.9275	7
532.1666	3
532.334	1
532.4861	1
532.8781	3
533.0237	4
533.5135	4
533.941	5
534.2548	2
534.4889	3
534.6048	4
534.8396	1
535.2092	4
535.2954	2
536.3397	1
536.8962	1
538.4298	2
538.5313	3
539.1373	6
539.2546	3
539.3939	7
539.6722	9
540.3086	55
540.766	11
541.3517	65
541.7751	4
542.0143	7
542.3224	28
542.4884	10
542.6247	11
543.0372	4
543.1648	6
543.3547	7
543.6093	4
546.3587	4
546.714	4
547.2491	4
548.2194	3
548.5059	4
549.1745	5
549.5002	6
550.4546	3
550.5953	4
551.7065	4
552.1279	5
552.598	6
553.0121	4
553.3937	4
554.1285	7
554.2729	7
554.492	2
554.6719	5
554.8663	1
555.3016	4
555.5439	4
556.1475	1
556.3448	7
556.5661	4
556.8687	2
558.1827	4
558.47	5
558.5593	5
558.7327	4
559.5867	4
560.3421	4
561.1208	4
561.3668	2
563.3343	2
563.4787	4
563.6558	4
563.8213	3
564.1363	10
564.3417	3
564.452	2
564.6581	4
564.751	1
565.0966	7
565.9993	3
566.4795	6
567.332	23
567.4392	10
567.6312	22
568.0063	4
568.1694	8
568.3026	3
568.4634	4
568.8046	1
569.0654	2
569.3189	3
569.7065	5
569.8499	7
570.1542	10
570.4374	19
570.5641	5
570.8481	3
571.0075	4
571.364	7
571.5603	3
571.6769	3
571.7834	3
572.2239	5
572.5355	7
572.8752	10
573.3781	3
573.4846	4
573.7556	7
574.1845	11
574.5076	3
574.7808	2
574.9982	2
575.2264	5
575.4916	6
575.7184	1
575.9337	7
576.2257	5
576.3445	3
576.6083	4
576.7989	3
576.9888	10
577.1279	3
577.2547	8
577.4055	2
577.6736	7
577.7576	4
578.0265	6
578.1483	4
578.278	3
578.4635	10
578.6411	7
578.8411	11
579.2817	4
579.5375	8
579.7158	9
579.8071	6
580.2217	10
580.4935	7
581.1321	29
581.4531	16
581.6285	24
581.8098	17
582.4744	146
582.7687	82
583.4407	29
583.7669	12
584.0945	26
584.3497	34
584.5208	19
584.8318	3
585.0043	7
585.39	23
585.5952	9
585.8917	3
586.4818	9
586.7297	2
586.9835	3
587.1321	9
587.2996	4
587.4193	2
587.6549	2
587.8043	9
588.0123	5
588.2342	11
588.4626	6
588.6235	4
588.857	6
589.1144	4
589.3834	7
589.8953	4
590.1727	10
590.4537	4
590.6869	4
590.8564	6
591.0781	12
591.3663	10
591.6082	7
591.8929	8
592.1051	12
592.3036	16
592.6578	13
592.8019	20
592.9606	9
593.1525	9
593.272	4
593.5256	16
593.7458	7
594.1746	18
594.5079	9
594.7962	17
595.0889	17
595.3221	20
595.5199	19
595.9886	34
596.2625	8
596.6754	31
600.4162	999
601.0843	330
601.5336	193
602.0894	93
602.4604	105
603.0742	55
603.5583	43
603.7764	23
603.9946	31
604.283	31
604.4772	15
604.694	14
604.8983	12
605.036	7
605.16	6
605.3521	16
605.5557	10
605.9043	8
606.1776	8
606.3696	6
606.948	4
607.2104	3
607.3054	1
607.4924	4
607.6627	3
607.8903	2
608.0896	2
608.2549	2
608.9276	2
609.153	2
610.4027	3

NAME: Myxoxanthophyll; FAB-EBEB; MS2; m/z
PRECURSORMZ: 730.48
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(C(C)(C)2)=C(C)CC(C2)O)C)C=C(C)C=CC(C(C)(C)O)OC(C1O)OC(C)C(C1O)O
INCHI: InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38-,40+,41-,42+,43-,44?/m1/s1
INCHIKEY: InChIKey=MUCOHWBULSBLLZ-LSUAHRBSSA-N
COLLISIONENERGY: 3
FORMULA: C46H66O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000086; CAS 11004-68-5; LIPIDBANK VCA1102;
Comment: PrecursorMz=730.48, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 805
14.0277	1
15.0341	3
19.0334	4
22.9922	2
24.9887	1
26.036	4
27.0364	23
28.042	2
29.0425	52
30.0293	3
31.0286	23
35.4983	1
36.9865	1
38.0344	5
39.0328	48
40.0524	6
41.0532	142
42.0474	8
42.4604	1
43.0447	228
44.0338	3
45.0508	102
47.0275	4
48.2139	1
49.0271	1
50.0366	9
51.0409	29
52.0543	12
53.0542	68
54.0507	3
55.0679	221
55.4748	1
56.0545	5
57.0574	306
58.0604	15
59.0673	632
60.0533	11
61.0483	162
62.0371	8
63.0559	38
63.4054	1
64.0495	8
65.0597	54
66.0631	10
67.0766	88
67.5322	1
68.0702	5
69.0767	142
70.0584	3
71.0643	719
72.0611	6
72.58	1
73.0472	431
74.0267	11
75.0628	501
76.0496	9
77.0561	178
78.0648	30
78.4951	2
79.0724	156
80.0894	24
81.0859	219
82.0568	8
83.0701	167
84.073	7
85.0485	999
86.0497	11
87.0616	212
88.0534	10
89.0695	56
90.0823	8
91.0748	386
92.0792	35
93.0925	317
93.65	1
94.096	20
95.1005	249
96.073	7
97.0919	59
98.0566	3
99.0738	42
100.0786	1
101.0904	71
102.0744	20
103.0749	131
103.6038	3
104.1031	34
105.1016	549
106.1039	49
107.1147	254
108.1099	19
109.1168	164
110.0966	7
111.0784	124
112.0831	3
113.0775	10
114.092	7
115.0824	199
116.0908	74
117.0897	224
118.0969	46
119.1059	643
120.1018	54
121.1126	238
122.107	13
123.1113	56
124.0792	3
125.0867	13
126.0096	12
127.0816	84
128.0739	243
129.0627	698
130.0797	127
131.0849	384
132.0915	76
133.0962	359
134.1108	30
135.0965	140
136.0904	11
137.0788	34
138.1091	5
139.0597	36
140.0825	14
141.0593	195
142.0678	202
143.0777	419
144.0872	144
145.0935	590
146.0992	46
147.0789	290
148.0768	16
149.1067	87
150.0624	14
151.0929	35
152.0508	91
153.0579	117
154.0747	66
155.084	245
156.0927	173
157.1007	500
158.0977	91
159.1149	271
160.1434	31
161.1211	105
162.1274	15
163.1209	41
164.0928	12
165.0777	191
166.1072	65
166.5081	5
167.1045	169
168.115	72
169.1229	263
170.1266	95
171.1346	246
172.1383	42
173.1447	156
174.1344	19
175.1724	121
176.1146	21
177.1456	28
178.1176	94
179.1292	163
180.1316	77
181.1433	201
182.1487	87
183.1532	260
184.1568	58
185.1664	123
186.1504	24
187.1527	83
188.1027	11
189.1296	56
190.0952	25
191.1005	74
192.1048	63
193.1311	155
194.1263	80
195.1292	263
196.1435	71
197.1424	238
198.1564	30
199.1443	78
200.0882	15
201.1523	52
202.1082	47
203.1166	71
204.1095	26
205.1067	77
205.524	4
206.1331	70
207.1226	139
208.1395	65
209.1356	206
210.1467	40
211.144	109
212.1365	17
213.144	42
214.1808	13
215.1085	67
216.1285	26
217.1239	78
218.1163	27
219.1309	83
220.1352	44
221.1365	111
222.1473	41
223.1533	104
223.6185	4
224.1616	20
225.1597	58
226.131	18
227.1301	29
228.1314	17
229.137	52
230.1412	19
231.1387	46
231.6203	3
232.1585	25
233.1661	66
234.1414	28
235.1791	64
236.1991	17
237.1649	38
238.1932	9
239.1672	29
240.2129	17
241.1604	43
242.1377	13
243.1701	36
244.1684	17
245.1524	34
246.1881	20
247.2005	50
248.1695	18
249.1988	42
250.1992	14
251.1983	25
252.1062	11
253.2123	27
254.1852	14
254.669	4
255.1841	28
256.2182	9
257.1886	27
258.196	18
259.2131	35
260.1883	11
261.219	43
262.2244	11
263.2062	28
264.1498	5
264.5638	2
265.2245	21
266.2075	11
267.2203	26
268.228	7
269.1973	26
270.1947	12
271.2367	30
272.1868	12
273.1982	17
274.2136	10
275.1739	21
276.1771	8
277.23	15
278.2186	8
279.2075	14
280.2023	8
280.5112	2
281.2123	14
281.66	2
282.2115	10
282.689	4
283.248	23
283.7424	17
284.2257	11
285.2444	39
286.2078	7
286.6285	2
287.242	15
288.2339	7
289.215	17
290.2687	6
291.2281	15
292.277	11
293.2779	15
294.2753	16
295.2527	17
295.6541	2
296.2542	11
297.2506	13
298.2287	6
299.2554	9
300.3269	4
301.2409	11
301.8224	1
302.2666	5
303.2628	14
304.1794	3
304.6071	1
305.2562	16
306.2682	6
307.2525	25
308.2614	5
309.263	14
310.2948	9
311.228	9
312.279	5
313.2612	8
313.7664	1
314.2902	6
315.2733	13
316.3089	6
317.2815	8
318.284	7
319.2608	19
320.2545	20
321.2579	14
322.1831	4
323.2485	5
323.7431	1
324.2955	3
325.2159	6
325.8806	1
326.3157	7
327.2234	7
328.3331	3
329.2562	6
330.2674	3
331.1741	7
332.2605	7
333.2387	21
334.2471	2
335.2912	11
336.2102	5
336.4142	2
337.281	12
338.3166	7
339.313	5
340.2309	2
340.7406	1
341.3121	4
341.715	1
342.3223	3
343.2578	5
344.259	6
345.3111	10
346.2753	3
347.2528	7
347.7557	1
348.3262	6
349.3155	11
350.3368	6
351.2794	8
352.2843	1
353.2555	3
354.3115	2
355.2042	4
356.2361	3
357.2683	4
358.2913	4
359.2957	12
360.3341	9
361.2843	7
362.325	10
363.325	5
364.3282	4
364.7623	1
365.2622	3
365.7771	1
366.3692	3
366.6925	1
367.2791	8
368.3056	3
368.5896	1
369.103	2
369.4283	1
370.3538	3
371.2869	6
372.254	4
373.2966	10
374.3337	4
375.3127	6
375.7231	1
376.3445	6
377.2542	3
378.356	3
378.8365	1
379.2961	4
380.3495	11
381.3351	3
383.3145	3
384.2987	6
385.2681	14
386.313	14
387.343	7
388.3714	2
389.3093	4
390.3757	2
390.908	1
391.2592	1
391.4876	1
391.9332	1
392.3108	1
392.679	1
393.3283	2
394.4193	1
395.3083	3
396.3863	1
397.2663	2
398.2993	5
398.7601	1
399.3155	7
399.7122	1
400.2336	3
400.5736	1
401.3691	6
402.3933	6
403.3062	5
403.911	1
404.361	3
404.8941	2
405.327	2
405.6957	1
406.2535	1
406.7547	1
407.3333	1
407.6114	1
408.3301	2
409.3187	2
410.252	2
411.3328	3
411.6691	2
412.2984	1
413.285	7
414.3511	9
415.355	6
416.3875	10
417.3765	5
418.36	3
419.3626	9
420.4145	2
421.1713	1
422.4336	1
423.414	3
424.3718	6
425.237	7
425.5191	2
426.3939	3
426.748	1
427.3862	4
428.3502	8
429.3806	10
430.4036	3
430.8489	1
431.3264	5
431.7546	1
432.3781	8
433.3408	28
434.4382	1
434.9235	3
435.2287	1
435.697	2
436.863	3
437.3049	1
438.0388	1
438.4408	1
439.3284	4
439.8178	1
440.4248	4
441.4227	3
442.4093	7
443.2746	3
444.4797	3
445.3339	9
446.4323	7
447.3755	1
447.7392	2
448.3719	2
449.1618	1
449.9064	2
450.5866	1
451.4034	4
451.8752	2
452.4343	2
452.8531	1
453.0958	1
453.4691	1
453.7952	1
454.4131	3
455.2776	1
455.6739	1
456.4341	1
457.3766	2
458.3077	2
459.1896	1
460.2424	1
461.5058	3
461.7524	1
462.1452	1
462.6081	1
462.9022	1
463.2741	1
464.0343	3
465.1507	3
465.71	3
466.3982	7
467.4277	3
467.7956	1
468.4062	3
469.4113	4
470.3728	1
471.1448	2
471.492	1
472.4063	2
473.6035	2
474.26	3
475.3986	3
476.2943	2
476.5506	1
477.1978	1
477.7995	1
478.4943	2
479.3391	3
480.3624	4
481.3479	3
482.4398	7
483.3267	1
484.0579	1
484.3827	1
485.3287	2
486.2234	1
487.9049	1
488.3723	4
489.3073	2
489.9952	2
490.5179	2
491.3162	3
492.3369	5
493.3235	3
494.3939	18
495.4225	10
495.8656	1
496.4513	6
496.8982	1
497.5182	2
498.4025	3
499.1501	1
499.5419	2
499.9452	2
500.4911	2
501.1132	2
501.6688	1
502.4165	2
502.9106	1
503.4236	2
504.2615	4
504.7878	2
505.4092	5
506.4316	14
507.4199	41
508.4406	41
509.4177	32
510.391	28
511.4291	7
512.4501	1
512.8704	1
513.3249	1
514.3271	5
514.7873	1
515.4682	1
516.1301	1
517.2905	3
518.4338	3
519.5182	2
520.3896	3
521.5884	5
523.4402	66
524.4395	437
525.4369	504
526.4096	31
526.9731	7
527.4967	5
528.3687	3
528.8104	2
529.5873	3
530.2767	1
530.6194	1
531.1203	2
532.164	2
532.6706	1
533.3925	3
534.4975	1
535.3572	2
536.2834	2
537.3772	6
538.2694	1
538.6347	1
539.3615	1
540.2024	2
540.522	2
541.5933	1
542.3983	1
542.7371	1
543.5059	1
543.9208	1
544.4956	1
545.2893	1
546.2258	2
547.2938	4
547.6459	3
548.5483	5
549.4222	6
550.498	16
551.4482	30
552.4899	15
553.4764	11
554.3621	4
554.9393	2
555.3698	3
555.7183	2
556.1241	1
556.5146	1
557.2404	1
558.6807	1
559.4771	1
559.7648	1
560.3117	2
560.7328	1
561.5884	1
562.5165	2
563.1698	1
563.7744	1
564.4796	5
564.7952	3
565.5386	10
566.5139	30
567.5007	273
568.4306	24
569.2749	3
570.0851	4
570.4331	3
570.9904	1
571.3099	1
572.4035	3
572.8353	1
573.1435	1
573.6114	1
574.2734	2
574.671	2
575.9856	1
576.6401	3
577.5533	3
578.0234	2
578.3506	1
579.5172	2
579.6922	1
580.3868	11
581.3669	3
582.4404	79
583.5215	16
584.4847	30
585.3394	1
586.217	1
587.1747	2
588.001	1
588.4846	2
589.5338	2
590.3849	1
590.7392	1
591.4247	1
592.1998	3
592.796	1
593.5292	2
594.0168	1
594.4892	2
595.1883	2
595.6359	2
596.236	1
597.4342	2
598.1868	2
598.8745	1
599.6766	2
600.355	3
600.8599	1
601.382	1
602.4682	2
603.4592	2
603.7737	1
604.0862	1
604.4941	2
604.8047	1
605.3499	2
606.2686	2
606.9357	2
607.5075	2
608.1385	1
608.8076	3
609.3738	1
609.961	2
611.4176	3
612.5018	181
613.1453	5
613.8155	3
614.5295	3
615.4339	3
616.4316	3
617.1495	3
617.6142	3
619.2329	7
620.648	5
622.0479	5
623.128	4
624.1852	6
625.1568	5
625.6559	2
626.5837	4
627.4773	1
628.2318	2
629.3141	2
630.4594	5
631.597	1
632.5023	1
633.1636	1
633.4781	1
633.9203	1
635.0067	1
638.4341	78
639.8299	7
640.5209	5
642.697	5
644.4543	4
644.9894	1
645.6082	3
646.3546	4
647.7943	2
648.1828	1
648.9941	3
649.8035	2
650.4682	3
651.5139	8
652.5005	2
654.4968	20
654.855	8
662.5755	32
665.8926	26
667.3647	15
668.6942	15
670.5013	24
672.3314	443
673.7164	5
674.5934	3
675.2784	1
675.874	1
676.4714	1
677.693	1
678.5093	1
679.3581	1
679.9803	1
682.8256	1
683.3052	1
684.3578	3
684.8489	1
685.555	1
686.4001	3
687.5842	2
688.6712	2
689.0671	1
691.2166	1
691.6164	1
691.8487	1
692.3685	1
693.1967	2
693.6518	1
694.5924	5
695.1447	1
695.5959	1
696.3291	2
696.7462	3
697.4317	2
697.9859	1
698.6125	3
699.4866	2
700.5609	3
701.4941	2
702.3055	4
702.9951	2
703.4465	2
704.2751	2
705.1038	1
705.8391	3
706.142	1
706.7479	3
707.1288	1
708.0886	4
709.545	3
711.5757	15
712.6044	145
713.5742	24
714.5212	37
715.5368	30
730.4947	999
733.7411	119
734.8525	50

NAME: Myxol 2'-(2,4-di-O-methyl-fucoside); FAB-EBEB; MS2; m/z
PRECURSORMZ: 758.51
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=C(C)C=CC=C(C=CC(C(C)(C)O)OC(C(OC)2)OC(C)C(OC)C2O)C)=CC(=CC=CC=C(C=CC=C(C=CC(C1(C)C)=C(C)CC(O)C1)C)C)C
INCHI: InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39?,40-,42+,43?,44?,45?,46?/m1/s1
INCHIKEY: InChIKey=YNIWMLHSONPLJN-YDRVKNNDSA-N
COLLISIONENERGY: 3
FORMULA: C48H70O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000087;
Comment: PrecursorMz=758.51, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 826
0.0471	1
0.3949	1
14.0253	1
15.0242	7
18.5142	1
26.0191	1
27.0226	14
27.8129	1
28.0268	2
29.0273	28
30.0064	1
31.0151	10
33.033	30
36.9842	1
38.0272	3
39.027	31
40.0347	4
41.0453	96
42.0298	7
43.0325	130
44.0226	3
45.0389	142
47.0338	1
50.0123	6
51.0263	19
52.0388	6
53.041	50
53.5738	1
54.0481	4
55.057	149
56.052	4
57.0556	119
58.0332	3
59.0621	587
60.0329	13
61.0507	15
62.0344	4
63.036	15
64.0409	4
65.0538	37
66.0624	7
67.0696	68
68.0603	4
69.0643	116
69.6108	1
70.0378	2
71.0592	262
72.0664	63
73.0762	971
74.0485	30
75.0583	462
76.0146	3
77.0519	119
78.0462	20
78.5011	1
79.0613	112
80.0814	15
81.0799	155
82.0611	15
83.0693	138
83.4937	1
84.0394	2
85.0554	280
86.0618	4
86.2743	2
87.0616	313
88.0596	11
89.0734	400
90.0594	7
91.0708	255
92.0785	21
93.0873	212
94.0907	13
95.1	163
96.107	5
97.087	153
98.0858	6
99.0722	999
100.0902	4
101.0839	591
102.0915	52
103.093	185
104.0952	18
105.1013	372
106.1046	29
106.5448	1
107.1201	171
108.1176	12
109.1205	117
110.1086	6
111.0833	181
112.1297	2
113.0897	52
113.5004	3
114.105	11
115.1025	377
116.095	58
117.098	161
118.1096	29
119.1146	439
120.1109	35
121.1245	145
122.0933	7
123.1225	39
124.1014	2
125.0854	171
125.6762	1
126.0641	9
127.0913	64
128.0818	153
129.0948	287
130.0989	75
131.0958	506
132.1064	47
133.1134	232
134.1024	17
135.1175	91
136.0741	4
136.6164	1
137.1133	30
138.0654	3
139.0755	21
140.0853	6
141.0822	131
142.0875	134
143.0871	809
144.1022	96
145.115	379
146.1276	26
147.1182	110
148.119	11
149.1263	53
150.1188	6
151.0961	22
152.0854	54
153.0903	84
154.0945	38
155.1053	145
156.1064	107
157.1104	659
158.1209	55
159.1271	170
160.1471	20
161.1336	58
162.1247	6
163.126	26
164.1247	6
165.1024	106
166.1158	41
167.1193	105
168.1311	48
169.1402	162
170.1577	64
171.1632	143
172.1936	25
173.1734	93
174.1504	14
175.1485	574
176.1328	13
177.1789	21
178.1409	62
179.1388	91
180.1469	51
181.1577	133
182.1694	52
183.1788	152
184.1797	35
185.1907	92
186.1654	15
187.191	46
188.1617	7
189.1685	41
190.1425	12
191.1321	48
192.1505	38
193.1547	96
194.1392	54
195.1654	158
196.1607	43
197.1697	156
198.187	21
199.1844	48
200.188	9
201.1868	30
202.1449	25
203.1131	41
204.1251	15
205.1378	43
206.1738	41
207.1559	89
208.1687	49
209.1653	130
210.1624	25
211.1772	61
212.1605	9
213.1765	31
214.1667	10
215.1537	36
216.1299	16
217.1635	39
218.1485	14
219.1606	53
220.1505	22
221.1771	62
222.1795	22
223.1768	59
224.1728	8
225.1979	28
226.1969	8
227.1735	23
228.1736	12
229.1417	24
230.1638	15
231.2094	32
232.1485	14
233.1818	45
234.1773	17
235.2136	58
236.2025	12
237.2303	35
238.2183	6
239.2106	24
240.2206	11
241.2043	31
241.6329	2
242.2307	8
243.1845	22
244.2369	10
245.209	30
246.1796	10
247.2276	38
248.1914	7
249.2211	27
250.2629	7
251.245	18
252.2621	11
253.2488	21
254.2725	11
254.7913	10
255.2273	24
256.2461	5
257.2171	23
258.2832	11
259.2492	27
260.1693	7
261.2405	27
262.2928	9
263.2314	21
263.8373	2
264.2362	6
265.284	14
266.2314	9
267.2723	19
268.2477	4
268.7132	1
269.2855	20
270.2557	7
271.2341	15
271.7099	1
272.2828	11
272.6616	1
273.2755	14
274.2512	4
274.743	5
275.2777	15
276.2112	6
276.612	2
277.2599	14
278.2213	4
279.2727	9
280.1976	4
281.2805	9
282.2917	3
283.272	16
283.812	68
285.2962	28
286.2932	5
287.2866	16
287.7668	2
288.3428	4
289.2822	14
290.2629	3
291.2439	6
291.7209	2
292.278	5
293.2969	10
294.3102	7
295.3042	8
296.2907	5
297.303	12
298.3411	7
299.2992	8
299.8361	1
300.3486	3
301.3405	9
302.2682	3
302.7831	1
303.3019	8
304.3124	2
305.2997	7
305.8189	1
306.3147	7
307.3496	24
308.3319	3
309.3478	9
310.3031	5
311.2686	3
312.2696	3
313.3043	6
314.3157	4
314.8461	1
315.3412	7
316.2824	3
317.3281	5
318.3541	4
318.7724	1
319.3478	11
320.3241	12
321.3321	7
322.3501	3
323.2426	4
323.5257	2
324.271	2
325.2879	4
326.3444	2
327.2535	3
328.2023	1
329.232	4
330.4096	1
330.7228	1
331.2823	5
331.8753	1
332.3069	8
333.3218	12
334.4356	2
335.325	7
336.315	3
337.3645	7
338.4044	4
339.3636	4
340.2697	2
341.3853	3
341.8653	1
342.3551	3
342.8391	1
343.3191	7
344.3763	3
345.3981	5
345.7796	1
346.3371	3
347.3732	6
348.2829	4
349.3274	9
350.3542	4
351.4388	6
351.8544	2
352.3889	1
353.2758	1
353.759	1
354.3135	1
355.0999	1
355.8051	1
356.5124	1
356.8354	1
357.3129	4
358.3574	7
359.2812	9
359.7868	1
360.3479	4
361.3276	6
362.4225	9
363.4165	7
364.3948	5
365.2939	4
365.6691	1
366.4255	2
367.3846	7
368.2387	1
368.7719	1
369.3388	2
370.1715	2
370.4828	1
371.4069	4
372.4104	4
373.3586	14
374.3923	3
374.7713	1
375.3607	3
376.3055	4
376.907	1
377.4113	2
378.3762	2
379.3573	2
380.3882	8
381.4391	1
382.2677	1
382.7863	1
383.3428	4
384.3466	6
385.3347	6
386.4104	9
387.4167	5
388.3755	2
388.8131	1
389.398	2
390.182	1
390.98	2
391.4398	1
392.2319	1
393.516	2
393.8605	1
394.5076	1
395.356	1
396.2404	1
397.3699	2
398.3799	2
398.7941	1
399.481	4
400.3493	3
401.4248	8
402.4587	8
403.445	10
404.3756	3
405.2884	1
405.6372	1
405.98	1
406.4904	1
407.3576	1
408.4662	2
409.1942	1
409.5332	1
410.5066	2
411.4662	5
412.6274	2
413.3976	5
414.4753	3
415.438	7
415.7948	1
416.4865	10
417.4615	3
417.968	1
418.4984	2
419.4417	9
420.2516	1
420.9677	1
421.5383	1
422.1767	1
422.5738	2
422.8192	1
423.4518	1
423.9747	1
424.4358	8
425.4238	8
426.434	2
426.9471	1
427.3904	4
428.3888	7
429.4133	7
430.486	3
431.371	8
432.4379	6
433.441	22
434.0565	1
434.912	2
435.2418	1
435.5816	1
436.2013	1
436.5372	1
436.8991	2
437.4909	2
438.5087	1
439.3706	2
440.5247	2
441.4489	4
442.4952	5
443.4577	2
444.096	1
444.5563	1
445.463	9
446.4738	12
447.5749	1
448.4779	1
449.2809	1
449.8115	1
450.4844	1
451.4505	2
453.4735	2
454.5293	4
455.4591	1
456.3791	1
457.3431	1
458.4594	4
458.7234	1
459.6797	1
459.9438	1
460.6862	1
461.5507	3
462.3653	1
463.0277	1
463.4701	1
463.6783	1
464.1927	1
464.5531	1
465.462	2
466.0747	1
466.5613	1
467.5245	4
468.4758	5
469.4893	8
470.5361	2
470.9442	1
471.5565	3
472.1428	2
472.8852	1
473.4275	1
473.7558	1
474.152	1
474.6664	1
475.4871	3
475.8375	1
476.5401	4
477.3169	2
478.1959	2
478.7266	2
479.4615	4
480.4008	4
481.4143	2
482.4059	3
483.0269	1
483.5518	1
484.3893	2
485.4914	4
485.9022	1
486.5615	1
487.0004	1
487.4414	1
487.8923	1
488.5077	2
489.3998	3
490.1776	1
490.8613	2
491.5751	3
492.0464	1
492.5637	2
493.4922	6
494.5031	24
495.518	12
496.4047	4
497.0748	2
497.6245	1
498.4692	3
499.5708	2
500.4117	2
501.2948	1
501.9892	2
502.6416	1
503.5048	4
504.3901	2
504.7595	1
505.4382	4
506.5747	18
507.4884	30
508.5367	45
509.535	33
510.5099	36
511.5708	5
512.6339	2
514.0018	2
514.7702	2
515.5145	1
515.7934	1
516.3953	1
517.515	1
518.5143	3
519.0482	1
519.6743	5
520.5996	6
521.6354	5
522.5709	13
523.5325	95
524.5344	551
525.5404	685
526.5264	12
527.2595	6
528.5389	3
529.6316	2
530.6039	1
531.4798	1
532.404	2
532.7717	1
533.5473	3
533.9673	1
534.7169	2
535.5228	2
536.5176	7
537.5468	11
538.0251	2
538.5599	1
539.4907	4
540.1762	1
540.5904	1
540.9965	1
541.6915	1
542.4805	3
543.0307	1
544.1049	1
545.1733	1
545.6954	2
546.6032	3
547.5472	3
548.4672	5
548.8007	4
549.6685	7
550.6107	7
551.5751	38
552.6179	12
553.5463	10
554.4767	3
554.9028	1
555.8011	1
556.569	1
557.8674	1
559.0997	2
559.3792	2
559.8738	1
560.2638	1
561.639	2
562.747	2
563.65	2
564.5288	3
565.5927	19
566.6487	49
567.6183	636
568.598	50
569.5817	4
570.1833	3
570.8976	1
571.5811	1
572.7474	2
573.9258	1
574.3594	1
575.2307	1
576.5298	2
577.7888	4
579.072	3
580.7349	5
581.6207	9
582.6049	106
583.5993	28
584.6058	24
585.6465	1
586.6611	1
587.2177	1
587.8928	1
588.3289	1
589.9989	1
590.5516	1
593.6088	2
594.2842	2
594.7084	1
595.3758	1
596.3871	2
597.3481	2
597.6055	1
598.3917	1
599.2765	1
599.7611	2
600.6399	1
600.8692	1
602.4862	1
603.5381	1
604.0772	1
604.5901	1
605.5638	1
606.0928	1
606.8996	1
607.3362	1
608.5977	12
609.3079	1
609.8392	2
612.6001	350
613.6547	5
614.4779	2
615.0999	1
615.6514	1
616.211	2
616.833	3
617.3725	1
618.0026	1
618.9972	1
619.7341	1
620.5193	1
621.2885	1
621.8532	2
622.6472	1
623.3506	1
623.9637	2
624.5467	1
625.4915	1
625.976	1
626.3801	2
627.2787	1
627.5984	1
628.1956	1
628.9355	1
629.8947	2
630.5079	2
631.1856	1
631.6944	1
632.0403	1
632.4787	1
632.9795	1
633.4883	1
634.0233	2
634.5945	2
635.5178	1
636.4631	2
637.0002	1
637.4971	1
638.1227	1
638.8469	3
639.6034	1
640.7441	4
641.2331	1
641.6938	1
642.1446	1
642.6215	1
643.3157	2
644.0341	3
644.8652	2
646.4933	5
647.5258	5
649.3503	4
650.1083	3
650.7456	4
651.5479	3
651.8676	2
652.2295	2
652.6095	2
653.438	1
653.8984	1
654.4213	3
654.7953	1
655.1372	1
656.4866	3
657.3133	1
657.977	1
658.7574	3
659.751	2
660.3505	1
660.9177	1
662.3661	3
666.1747	34
667.3619	7
668.5673	6
669.4307	6
670.8334	8
672.4052	4
672.991	3
673.79	3
674.1342	2
674.9189	3
675.6741	2
676.8694	4
677.9662	4
678.4785	3
678.9426	1
679.6859	2
680.1841	3
680.8492	2
688.7327	36
700.4374	632
702.2387	6
703.8069	2
704.2714	1
704.772	1
705.14	1
705.8679	1
706.2661	1
707.5449	1
708.4841	1
709.558	2
709.7953	1
710.6379	4
711.1589	1
711.551	2
712.6512	7
713.6791	3
714.8256	1
715.4653	1
715.7328	1
716.2236	1
717.143	1
718.4627	1
719.8589	1
720.7104	1
721.0939	1
721.5739	1
722.5016	4
722.8571	2
723.4536	1
723.8472	1
724.6907	2
725.5905	4
726.7173	11
727.7336	34
728.513	4
729.0312	3
729.5174	1
730.0276	2
730.4856	1
730.9276	1
731.3816	2
731.703	1
732.3961	2
733.1274	1
733.7301	2
734.4213	2
735.3455	3
736.2235	2
740.7468	71
742.6942	111
743.669	73
758.6766	999
761.9304	95
762.9219	48

NAME: Deoxymyxol 2'-(2,4-di-O-methyl-fucoside); FAB-EBEB; MS2; m/z
PRECURSORMZ: 742.52
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C)C=CC=C(C=CC(C(C)(C)O)OC(C(OC)2)OC(C)C(OC)C2O)C)(C)=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)=C(C)CCC1)C
INCHI: InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40?,42-,43?,44?,45?,46?/m0/s1
INCHIKEY: InChIKey=BLYISYDKTSMYSK-NDJOJQGSSA-N
COLLISIONENERGY: 3
FORMULA: C48H70O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000088;
Comment: PrecursorMz=742.52, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 923
0.5449	1
1.3953	2
2.2512	1
5.875	1
7.1814	1
14.024	1
15.0215	7
15.8863	1
18.1039	1
18.9908	1
22.3941	3
22.9996	7
25.0096	1
25.3708	1
26.0158	3
27.0214	23
28.031	3
29.0259	29
29.9856	1
31.0248	9
31.4797	1
33.0306	31
33.3879	1
37.0072	1
37.9746	3
39.0257	39
40.0467	9
40.6854	1
41.0441	126
41.6269	1
42.0343	5
43.0352	126
44.0156	3
45.0402	158
47.0416	2
49.0315	1
50.0299	6
50.6992	1
51.0267	32
52.0313	7
53.0422	63
54.0538	8
55.0574	196
56.0416	7
57.0524	93
57.5812	1
58.0674	6
59.0608	564
59.6885	2
60.0363	14
61.0383	21
62.0323	5
63.0341	20
63.4373	1
64.0359	5
65.0473	35
66.0529	13
66.5056	1
67.0631	73
67.9987	3
69.0742	265
70.0629	5
70.5429	1
71.0601	244
72.0657	71
73.0738	999
74.0263	25
74.4541	1
75.0557	498
75.479	3
76.0582	9
77.0489	135
77.517	2
78.0571	35
78.488	2
79.0671	144
80.0604	15
80.4927	1
81.0836	197
81.6208	1
82.049	17
83.0614	146
84.0518	3
84.4865	1
85.0484	254
86.0877	2
87.0538	317
88.0273	10
89.0693	430
90.0597	7
91.0658	329
92.0632	31
93.0828	204
94.0807	21
95.0991	235
96.099	3
97.0882	170
98.0749	10
99.0656	914
99.987	4
100.4435	1
101.0854	604
102.0906	62
102.5211	2
103.0848	211
103.6874	1
104.0862	18
105.0981	478
106.1072	24
107.1118	178
108.085	9
109.1206	102
110.059	2
111.0802	170
111.899	4
112.1491	2
113.088	47
114.1047	15
115.0979	393
116.0997	49
117.0897	176
117.703	2
118.1122	31
119.1109	451
120.1062	33
120.6217	1
121.117	168
121.5578	2
122.1381	9
123.1403	55
124.0855	5
125.0788	187
126.1411	11
127.0857	65
128.0768	194
129.092	303
130.0793	79
131.0906	471
132.1034	44
133.1107	273
134.109	25
135.1263	48
136.0485	9
137.1283	51
138.0407	3
138.3715	2
139.0476	25
139.5533	1
140.1	9
140.4494	3
141.0903	150
141.5496	3
142.0924	147
143.0834	761
144.1006	104
145.1049	328
146.1053	23
146.5624	4
147.1141	93
148.0581	9
149.1192	21
150.0601	6
151.1344	7
152.0686	57
153.088	83
154.1157	37
155.1123	166
156.1064	108
157.1033	572
158.132	55
159.1257	181
160.1024	17
161.1433	94
161.6624	1
162.1564	10
163.1669	23
164.115	8
165.1111	124
166.1155	39
166.6371	5
167.1227	101
168.1126	57
168.5678	3
169.1454	190
170.1536	61
170.4893	5
171.1555	148
172.1364	19
172.7158	5
173.1712	84
174.1611	17
175.1557	432
176.1437	18
176.494	5
177.1968	54
178.1517	81
179.168	97
180.1705	39
180.6433	3
181.1775	114
181.7174	1
182.184	46
183.1785	157
184.1628	33
185.203	93
186.0248	7
186.5724	1
187.1958	50
187.7198	2
188.2274	7
189.1472	39
190.1268	17
191.1238	43
191.6197	2
192.1455	44
193.1421	98
194.132	55
194.6217	2
195.1653	145
196.1548	41
196.6581	3
197.1654	142
198.1377	15
199.1739	49
200.1773	23
201.1683	34
202.0892	31
203.1711	58
204.1249	16
205.1391	41
206.1017	31
207.1639	96
208.1408	31
208.5527	5
209.1726	128
210.2032	21
211.1763	63
212.1894	15
213.1618	32
213.744	3
214.3001	6
215.1459	35
215.6234	6
216.1237	15
216.6524	3
217.1304	27
217.5728	3
218.2017	15
219.1775	45
220.1614	20
221.1667	65
222.146	17
222.7123	2
223.2014	43
224.1819	18
224.5939	1
225.1893	31
226.1992	15
227.2248	29
227.6223	3
228.1619	13
228.5539	4
229.1677	25
230.1873	13
231.2036	29
232.2034	23
233.1771	42
234.1892	15
235.1886	56
236.2683	13
237.2212	35
238.2544	13
239.1967	25
239.589	7
240.2176	11
241.216	43
241.7117	1
242.2188	14
242.6631	1
243.264	35
244.1589	11
245.207	34
245.6786	3
246.2307	13
247.1937	33
248.2604	9
249.2496	25
250.2593	11
250.729	1
251.3038	22
252.173	11
253.2605	29
254.2164	11
255.2321	24
256.2845	15
257.2092	19
257.7051	3
258.1648	7
259.186	19
260.2382	9
261.2449	21
262.3095	9
263.2364	18
263.7719	2
264.2519	7
265.2736	16
265.7231	3
266.2784	11
267.1913	35
268.2815	12
268.6642	2
269.2894	33
270.1725	9
271.2273	17
272.2806	10
272.7929	1
273.3324	11
274.2554	9
275.2558	21
275.8112	15
276.1776	6
276.6154	1
277.2424	8
278.3401	8
279.3185	11
279.774	2
280.2296	7
281.2607	15
282.2768	10
283.2642	19
284.2442	12
284.7141	1
285.2903	11
286.1898	5
286.598	1
287.2539	12
288.1733	6
288.696	1
289.2517	11
290.2879	5
290.6366	1
291.307	15
292.2237	6
293.2763	22
294.2847	11
295.2352	5
295.7863	1
296.349	5
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312.0267	3
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314.263	7
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317.3072	5
318.2938	7
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320.3048	12
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321.6817	5
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366.3333	3
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491.3329	6
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506.4651	5
507.5491	72
508.5301	388
509.5448	743
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511.4495	4
512.5897	3
513.1121	1
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514.5306	3
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517.7437	3
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518.7652	2
519.3734	4
520.5581	6
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522.5302	3
523.2957	1
523.7092	1
525.0037	1
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527.7742	2
529.3555	3
530.3005	5
531.538	5
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532.5249	5
533.0403	2
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534.4631	9
535.6095	9
536.5509	9
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539.3519	1
540.0854	3
541.139	1
543.2486	1
543.6821	4
544.209	1
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546.5359	3
547.2917	4
547.9919	3
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551.6106	278
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564.8046	9
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568.6379	13
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570.4782	1
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573.1099	3
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729.8554	25
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742.7093	999
744.494	339
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747.8011	31
749.5563	17
750.024	9
750.7922	10
751.7078	7

NAME: Neoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C=CC(O3)(C3(C)2)C(CC(C2)O)(C)C)C)(C)=CC=CC=C(C)C=CC=C(C)C=C=C(C(C)(O)1)C(C)(C)CC(C1)O
INCHI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1
INCHIKEY: InChIKey=PGYAYSRVSAJXTE-CLONMANBSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000089; CAS 30743-41-0; LIPIDBANK VCA0059;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1821
12.9746	1
13.9836	2
14.9973	6
18.9894	1
22.967	1
24.9737	2
25.3673	1
25.9793	7
26.9858	53
27.9853	8
28.9873	50
29.9563	1
30.972	10
36.9696	5
37.9693	26
38.9717	120
39.816	1
39.9788	19
40.9888	235
41.98	9
42.9688	999
43.9761	8
44.9928	13
46.9421	1
48.6774	1
48.9419	3
49.3636	1
49.961	25
50.9717	69
51.9835	32
52.9852	120
53.9789	8
54.9959	238
55.9836	5
57.0118	112
57.2806	1
57.9936	7
58.9994	53
60.0106	1
60.9808	13
61.9728	22
62.7389	2
62.9662	41
63.133	1
63.9745	11
64.4306	1
64.6358	1
64.9815	86
65.2086	2
65.5745	1
65.9874	19
66.1638	2
66.9952	129
67.9949	9
68.7012	2
68.9903	214
69.4059	1
69.4889	1
69.9693	5
70.6246	1
70.9841	68
71.9986	2
72.8691	1
72.9875	4
73.9529	10
74.9665	21
75.2009	2
75.382	2
75.5149	1
75.6744	2
75.9718	11
76.388	2
76.6087	2
76.7061	1
76.972	228
77.1517	4
77.2812	1
77.4244	3
77.502	2
77.9748	39
78.3461	1
78.4678	2
78.6026	1
78.9824	211
79.9704	26
80.4897	1
80.9876	198
81.1851	3
81.4953	2
81.9718	11
82.4557	1
82.6341	1
82.9835	232
83.5651	1
83.978	6
84.3456	1
84.6083	2
84.7207	2
84.9777	157
85.2869	1
85.9497	8
86.9638	207
87.8768	2
87.9682	1
88.1298	1
88.2634	1
88.5886	3
88.9783	32
89.15	2
89.3647	4
89.4852	2
89.6272	1
89.8788	4
90.0172	6
90.2728	4
90.5193	3
90.6776	1
90.9759	442
91.3605	2
91.6666	1
91.9841	41
92.2039	1
92.5594	4
92.9873	287
93.3237	2
93.5522	2
93.9854	16
94.2291	1
94.6067	3
94.6804	1
94.9963	219
95.2869	1
95.9978	14
96.5307	1
96.9952	63
97.2522	1
97.9193	4
98.979	17
100.0065	5
100.4906	1
100.9364	12
101.3059	1
101.4007	1
101.6437	3
101.9792	28
102.2364	1
102.4276	2
102.5962	3
102.9852	74
103.4193	3
103.551	2
103.9817	38
104.3087	1
104.4804	2
104.577	1
104.9941	511
105.3349	4
105.5943	1
105.9976	54
106.2231	2
106.6832	1
107.0086	275
107.2853	3
107.439	2
107.5221	2
108.0049	21
108.1755	2
108.4655	4
108.5335	1
109.006	185
109.3098	1
110.0247	9
110.2774	1
110.5105	2
110.9923	40
111.9685	2
112.3281	1
112.6055	1
112.9994	32
113.1926	3
113.4377	4
113.6804	1
113.9929	13
114.1589	4
114.5422	3
114.974	256
115.2345	4
115.474	5
115.9668	87
116.2586	2
116.384	1
116.6034	5
116.9824	205
117.3133	2
117.4183	1
117.6296	3
117.9828	51
118.2176	4
118.313	2
118.5311	6
118.9913	457
119.3265	3
119.4615	1
119.9909	43
120.302	3
120.9887	236
121.3495	3
121.516	1
121.7377	1
121.9938	18
122.3019	1
122.9809	120
123.2361	2
123.3472	2
123.4759	4
123.678	1
123.9583	6
124.1852	3
124.9813	129
125.232	3
125.3389	1
125.4933	3
125.7221	2
125.9894	13
126.1661	2
126.309	1
126.9708	101
127.2614	7
127.9594	292
128.2393	3
128.5134	6
128.9676	308
129.3644	3
129.4974	1
129.593	2
129.9725	139
130.4046	3
130.6073	4
130.9793	336
131.3148	2
131.5092	3
131.6695	2
131.9796	74
132.2787	1
132.4259	2
132.5311	4
132.6456	4
132.9876	266
133.2522	1
133.5392	5
133.9851	39
134.3837	3
134.4727	1
134.6619	2
134.9811	164
135.3558	3
135.4931	2
135.596	1
135.9578	37
136.3164	2
136.3904	1
136.5589	1
136.9574	45
137.2439	2
137.5271	1
137.8978	5
138.2375	3
138.3455	1
138.4946	2
138.9598	45
139.3232	3
139.4279	3
139.5765	2
139.9965	30
140.116	8
140.2727	5
140.3902	6
140.9634	256
141.281	2
141.4611	3
141.9691	239
142.3084	5
142.4421	4
142.968	392
143.2743	6
143.9772	113
144.3799	3
144.9829	405
145.4801	3
145.9896	55
146.1914	4
146.2896	3
146.5288	3
146.99	180
147.4194	4
147.5772	1
147.6783	1
148.0048	19
148.217	2
148.5109	2
148.9932	104
149.4348	2
149.5132	1
149.7364	3
149.9778	19
150.3789	4
150.5869	5
150.9781	86
151.1815	5
151.3487	6
151.4447	3
151.577	5
151.9586	115
152.3544	3
152.9628	137
153.2722	1
153.4391	5
153.5588	2
153.9828	70
154.378	2
154.5767	5
154.9957	306
155.4209	3
155.9933	177
156.2962	3
156.4439	1
157.0114	402
157.2983	8
157.428	3
157.6204	3
158.0223	89
158.3027	3
158.3906	1
158.5312	4
159.0112	262
159.4846	2
160.0036	39
160.2844	2
160.495	2
161.0313	110
161.2813	3
161.4412	4
161.6452	1
162.0112	13
162.3102	2
162.3997	1
162.5604	1
163.0319	55
163.2986	5
163.6149	2
164.0107	26
164.4521	5
165.0011	251
165.3362	1
165.5	2
166.0148	90
166.374	3
167.0307	248
167.2866	5
167.4541	5
167.5937	2
168.0317	78
168.2919	4
168.405	2
168.6033	1
169.0403	259
169.3239	5
169.5346	3
169.6622	2
170.0462	115
170.3219	7
171.0487	231
171.5028	3
171.6158	1
172.0381	59
172.2697	3
172.532	1
173.048	145
173.5321	4
174.0225	28
174.4612	1
175.0468	81
175.4483	4
175.6853	2
175.9988	23
176.3705	3
176.5735	4
177.0233	40
177.4041	5
178.0087	112
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489.7814	5
489.9729	4
490.086	2
490.2949	8
490.4879	6
490.6322	2
490.9781	3
491.092	2
491.3495	5
491.6934	6
491.9639	1
492.1866	4
492.6269	2
493.0121	2
493.1601	2
493.2428	2
493.4162	3
493.5838	3
493.6781	2
494.1153	5
494.2964	2
494.7021	1
495.0867	2
495.2982	3
495.7444	1
496.2414	1
496.3878	3
496.4856	2
496.6971	1
497.018	2
497.2832	2
497.423	2
497.5476	2
497.8077	5
498.0671	2
498.3468	1
498.5815	3
498.7533	2
498.9054	2
499.4054	6
499.7025	6
499.9547	3
500.1844	5
500.3047	5
500.4837	3
500.6525	2
500.7837	3
501.0337	4
501.3011	4
501.5258	5
501.7504	5
501.97	2
502.2215	4
502.6875	3
503.1651	8
503.5609	5
503.7109	5
504.0755	7
504.2009	3
504.3676	5
504.6612	2
504.7851	4
504.9983	2
505.0997	3
505.4209	5
505.6434	4
505.8159	2
506.0226	4
506.161	1
506.3386	2
506.5438	4
506.7439	3
506.8439	1
507.3869	13
507.864	2
508.2765	26
508.4738	12
509.1415	2
509.4156	4
509.5679	2
509.7767	2
509.9087	2
510.0987	3
510.7644	1
511.1879	4
511.2995	3
511.4685	1
511.6861	2
512.0182	3
512.2822	1
512.4178	3
512.684	2
512.8718	2
513.2787	5
513.6138	2
513.7618	2
513.8995	3
514.1019	2
514.4058	7
514.6488	1
514.9143	1
515.2204	1
515.3249	2
515.4366	4
515.52	2
516.2302	2
516.8584	1
517.3285	1
517.6978	1
518.1795	2
518.5916	1
518.8608	2
519.0153	4
519.2802	5
519.4528	3
519.5906	1
519.7583	3
520.3699	96
521.0489	1
521.206	2
521.3718	4
521.555	4
521.6434	2
521.7635	2
521.8837	1
522.106	2
522.4608	1
522.6353	2
522.7939	2
523.0278	1
523.2045	2
523.3051	2
523.4435	2
523.5825	2
523.7947	2
523.9301	2
525.1243	4
525.3929	2
525.6761	3
525.7739	2
525.9079	2
526.1194	6
526.2889	4
526.5293	4
526.8132	2
526.9791	2
527.153	5
527.2847	4
527.4622	7
527.6868	2
528.0547	3
528.3024	3
528.5524	3
528.7298	1
528.9305	2
529.105	1
529.2405	2
529.4057	4
529.5215	2
529.6194	2
530.1866	1
530.3047	2
530.6807	2
530.8604	2
531.0176	2
531.3066	2
531.4812	1
531.7131	2
532.3376	3
532.6904	3
533.2976	2
533.4708	3
533.8976	2
534.0548	1
534.3273	2
534.5222	1
534.6135	1
534.8389	3
535.0795	2
535.2911	1
535.399	1
535.7896	2
536.0461	2
536.4549	2
536.5585	2
536.6955	2
536.9028	3
537.2738	2
537.4594	2
537.6659	2
537.8718	2
538.0479	1
538.203	2
538.3363	3
538.5023	2
538.885	3
539.246	4
539.5294	4
539.7316	3
539.8969	3
540.0999	2
540.2586	4
540.7058	3
540.832	4
541.0944	4
541.1777	2
541.3466	5
541.4778	4
541.6112	4
541.7548	3
542.0774	3
542.4029	6
542.7864	1
543.2685	8
543.4468	7
543.7448	3
544.0297	2
544.4039	6
544.525	1
544.6243	1
544.8215	1
545.0485	2
545.2232	4
545.4864	2
545.6466	1
546.384	2
546.822	1
546.9076	1
547.1317	1
547.384	2
547.5008	2
547.6828	1
547.9612	5
548.1288	2
548.413	4
548.8924	1
549.0229	1
549.3145	1
549.4755	4
549.585	2
549.7199	3
549.9534	1
550.0876	2
550.3857	2
550.5823	1
550.7614	2
551.0464	5
551.2263	3
551.3351	2
551.4816	4
551.7427	2
551.9807	2
552.2389	4
552.4659	1
552.6277	3
552.8192	5
552.9352	5
553.0034	3
553.2167	9
553.4786	5
553.7318	3
553.8848	4
554.1481	5
554.4224	6
554.8271	3
555.208	4
555.4481	4
555.5881	5
555.7296	1
555.8936	7
556.035	4
556.3557	8
556.675	4
556.9209	3
557.1023	4
557.4368	8
557.6008	11
557.7792	4
558.0216	5
558.2719	6
558.528	4
558.6899	2
558.9721	7
559.2399	4
559.475	8
559.7711	5
560.0504	7
560.271	7
560.5083	5
560.7195	3
560.8864	5
561.2536	4
561.4728	2
561.6223	2
562.0403	5
562.319	6
562.6775	8
562.9518	2
563.134	3
563.3677	5
563.4852	7
563.687	12
563.936	5
564.0862	4
564.2299	8
564.5217	9
564.6749	11
564.7939	4
564.8962	3
565.3049	3
565.5306	3
565.6451	2
565.8581	4
565.9559	4
566.176	4
566.3383	5
566.4672	5
566.5628	2
566.8279	3
567.3914	18
567.6196	12
568.0339	2
568.2975	2
568.541	5
568.6532	2
568.893	4
569.0444	3
569.2088	3
569.5399	8
570.2548	12
570.654	17
570.9148	9
571.4401	13
571.9907	9
572.2268	12
572.5333	13
572.9962	13
573.4556	12
573.8237	14
574.1526	8
574.4664	16
574.8699	10
575.3547	15
576.4271	21
576.9061	19
577.3569	23
578.0605	27
580.3007	41
582.4433	465
583.4936	90
585.4386	189
586.1708	10
586.6551	16
587.135	9
587.3555	16
588.1102	15
588.6924	14
589.0811	12
589.2834	11
589.8351	13
590.3103	15
590.8339	21
591.3699	20
592.4644	24
600.4401	999
601.1343	609
601.9401	269
602.7206	137
603.6757	68
604.8498	33
605.3064	24
605.9869	16
606.4276	16
606.9291	12
607.1923	7
607.3677	5
607.5315	8
607.6417	4
607.8323	6
608.0584	3
608.2839	4
608.4564	2
608.7645	3
609.1182	5
609.1929	2
609.4741	1
609.6213	2
609.7844	1
610.0279	2
610.3077	2
610.531	2
610.6216	1
610.7275	1
610.8674	1
611.1494	1
611.5546	2

NAME: Oscillaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 892.53
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(C(C)(C)O)OC(C2O)OC(C)C(C2O)O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C=CC(C(C)(C)O)OC(C1O)OC(C)C(C1O)O)C
INCHI: InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49?,50?/m1/s1
INCHIKEY: InChIKey=ZYYNEJWFGGVJQZ-DPNGLLAPSA-N
COLLISIONENERGY: 3
FORMULA: C52H76O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000090; CAS 25217-88-3; LIPIDBANK VCA1106;
Comment: PrecursorMz=892.53, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 988
15.0372	5
19.052	5
23.0177	99
27.0592	9
28.0467	5
29.0559	50
29.9693	5
31.0343	32
39.0417	63
40.0185	5
41.0754	72
42.0495	5
43.0643	190
45.0768	81
46.0315	9
50.0754	5
51.0798	9
52.1245	5
52.38	5
53.0771	36
54.1156	9
55.0913	122
57.0759	357
58.1102	18
59.0887	746
60.0345	14
61.0812	131
62.0823	5
63.0741	41
65.0483	36
66.0492	14
67.1006	54
68.1059	5
69.0841	86
70.1035	14
71.0855	583
72.119	41
73.0672	651
74.0973	9
75.0874	800
76.0386	5
77.0949	59
77.5531	5
78.0276	18
79.0816	63
80.0683	32
81.1249	158
82.0699	18
83.1024	118
83.6975	5
84.135	18
85.0774	999
86.0921	45
86.695	5
87.0798	253
87.5097	14
89.1005	27
89.5871	5
90.1085	14
90.447	5
91.107	244
92.0794	45
93.1219	199
94.1584	23
95.1104	217
96.0282	9
97.1247	86
98.1434	36
99.1298	45
100.1244	5
101.0881	104
102.1082	23
103.0986	118
104.123	27
105.1237	217
106.1136	27
107.1511	131
108.1044	14
109.1221	104
110.0512	18
110.6919	9
111.0867	149
112.0579	32
113.1323	32
113.9034	14
115.1084	118
116.0919	36
117.1389	104
118.1268	54
118.5366	5
119.1491	389
120.1465	18
121.1246	154
122.0812	27
123.1541	63
124.0794	23
124.3693	5
125.0939	59
126.0166	32
127.0641	23
128.1292	108
129.1059	606
130.1473	99
131.1452	176
132.1526	23
133.1499	203
134.1251	32
135.1197	63
135.5858	5
136.082	54
136.4694	18
137.0797	59
138.0809	18
139.0398	68
140.134	59
140.4198	9
141.1159	99
141.5843	14
142.1433	104
143.1141	339
143.5156	18
144.1103	63
144.436	14
145.1523	335
146.1313	50
146.5245	14
147.1197	362
148.0691	32
149.1067	81
150.0465	9
150.5188	14
151.1458	45
152.1737	36
153.0666	32
153.4044	5
154.1174	63
154.5903	9
155.1471	108
155.6084	9
156.1537	54
156.5502	18
157.1391	267
158.0909	50
159.1442	208
159.5257	14
160.2462	18
160.6261	5
161.1316	136
162.0838	18
163.1319	36
164.0389	27
165.0914	86
166.1245	27
167.1423	68
168.128	59
169.177	158
170.0964	50
171.183	158
172.1773	45
172.6727	5
173.185	154
174.1584	27
175.1891	77
176.2292	32
177.1826	50
178.1328	41
179.1613	108
180.1972	72
181.1816	104
181.6774	14
182.1397	77
183.2017	149
183.6478	18
184.29	23
185.2256	90
186.2231	27
187.2279	45
187.606	14
188.1068	27
188.5465	9
189.1577	59
190.1732	63
191.2165	27
192.2037	41
192.6457	5
193.2086	108
194.2377	118
195.1766	181
195.5095	23
196.271	68
197.2157	167
197.6512	5
198.1356	5
199.2072	63
200.2713	18
201.2041	36
202.1632	54
203.1316	36
204.1114	23
205.2479	72
206.1801	41
207.2393	127
208.1172	68
209.1735	185
210.175	68
211.2243	81
212.165	27
213.2137	54
213.5255	9
214.1062	41
215.1607	41
216.1255	36
217.2311	23
218.2296	32
219.2116	63
220.1056	36
221.1666	86
222.1462	36
223.2346	122
224.2306	23
225.1905	50
225.546	18
226.3873	18
227.1488	36
228.1257	45
229.19	50
230.1529	41
231.1924	63
232.2065	32
233.1668	63
234.1865	41
235.1741	36
236.0379	32
237.1946	86
238.2626	9
239.1979	81
240.0834	59
241.1706	59
242.2476	41
243.2244	59
244.1995	36
245.1555	32
246.2019	50
247.205	18
247.9099	23
248.2547	27
249.1578	45
250.3912	45
251.2183	59
252.2703	18
253.1488	41
254.1644	23
255.218	41
256.1287	27
256.4155	23
257.223	50
258.2252	41
258.6249	9
259.2323	27
260.2775	50
261.217	63
262.23	32
263.3149	54
264.079	14
265.3605	36
266.1453	14
266.7865	9
267.3019	45
268.3064	9
269.2826	27
270.3722	5
271.3737	18
272.3912	5
273.1895	27
274.2278	63
275.1932	18
276.3546	18
276.8499	5
277.4276	32
278.2076	54
279.2614	32
280.1778	23
280.625	14
281.2192	32
282.2031	23
283.3656	36
284.2991	14
285.2174	50
286.3367	27
287.3026	23
288.3559	18
289.1931	27
290.2471	41
291.219	27
292.3387	9
293.2398	45
294.2283	36
295.3735	27
296.1433	5
296.6021	5
297.2088	18
298.2501	14
299.2806	27
300.1568	18
301.1925	23
302.1994	18
302.5336	14
303.1124	23
304.0033	9
304.3288	14
305.3009	59
306.2913	50
307.3831	27
308.1922	23
309.2151	27
310.1618	5
311.1696	59
312.3264	45
313.2764	59
314.256	45
315.1277	36
316.1543	14
317.1329	23
317.4749	14
318.2828	23
319.3634	23
320.2686	23
321.0818	14
321.458	14
322.2399	32
322.6095	9
323.2113	18
323.5811	9
324.174	14
324.4695	9
325.2724	18
326.1793	18
327.3167	23
328.2897	36
329.2155	14
330.3471	18
331.4159	5
332.3991	27
333.421	32
334.2487	32
335.2893	14
336.304	27
336.7447	9
337.181	14
337.7529	14
339.2747	63
339.6932	9
340.6932	9
341.3404	18
343.337	32
345.2395	23
346.1232	9
347.3674	23
348.3378	27
349.1201	27
350.1227	9
351.257	23
352.4122	36
353.343	54
354.2898	14
354.6532	9
355.4686	32
356.2661	32
356.5546	9
357.2136	32
358.2978	32
359.2254	86
359.6006	9
360.3784	23
361.3065	18
362.3326	5
363.2292	18
364.2968	45
365.2622	45
367.3942	14
368.2486	27
368.9255	18
369.395	32
369.7392	9
370.3046	32
371.3625	23
372.3683	27
372.9455	36
373.3789	45
374.2186	63
374.9009	14
375.3711	36
376.1975	45
377.1815	41
378.2001	18
379.3034	18
381.2205	27
382.256	27
383.3854	27
384.3527	23
385.2402	9
386.3429	18
387.0408	23
387.3612	14
388.0409	14
388.3339	9
389.1586	18
390.4153	36
391.238	18
392.1386	18
392.4198	14
393.1033	23
394.2947	5
394.9625	32
396.1864	5
397.4677	14
398.5434	14
399.3011	41
399.8665	27
400.3084	32
401.0733	14
401.513	9
402.3398	14
403.4097	36
405.4308	45
406.4371	14
407.4665	9
409.5374	23
410.2715	36
411.1525	18
412.1782	18
413.2408	36
414.3932	32
415.33	18
417.4659	23
418.3481	41
419.4464	14
420.0991	32
420.3358	14
421.4552	5
422.5256	18
423.2861	27
424.2466	23
425.4209	23
426.1266	18
427.3634	36
428.297	18
429.3641	32
430.2864	27
430.7603	9
431.3769	27
432.41	27
433.3535	41
434.2927	23
435.2342	18
436.4222	14
437.3388	27
438.4604	9
439.4296	32
440.4097	18
441.3347	41
442.3358	9
443.4661	32
444.3478	23
445.4047	45
446.0955	18
446.3604	9
447.3139	23
448.2929	32
449.5002	18
450.392	36
451.2285	27
451.6826	14
452.494	27
453.3101	23
453.6674	23
455.3761	14
456.3633	9
457.1106	9
457.5743	9
460.4794	18
460.9294	9
462.2313	9
463.3672	18
464.404	9
465.1984	45
466.1846	23
466.9469	18
467.476	9
468.4625	14
469.4815	23
470.4845	14
472.981	9
473.5382	5
474.1394	23
475.6195	14
476.8222	18
477.2548	9
477.6967	9
478.3995	23
478.8566	14
479.5884	27
480.5351	36
481.4865	68
482.2925	27
482.7545	18
483.4914	18
483.8425	9
484.5263	41
485.4413	32
486.0559	23
487.3893	45
488.3185	23
489.3009	32
489.8026	18
490.4291	32
491.3077	5
492.3321	18
493.6111	41
494.5618	23
496.3038	36
497.4561	36
498.4559	45
499.2538	23
500.278	9
500.9324	9
501.5613	23
502.2574	9
502.6483	14
503.1987	18
503.5387	27
504.4247	18
505.4773	127
506.5508	86
507.2219	14
508.4206	50
509.4436	45
510.2746	14
511.1589	27
511.49	5
512.2471	32
513.2474	9
513.5878	5
514.2964	18
515.3502	9
517.0064	23
519.4832	36
520.3476	41
520.8435	5
521.365	14
522.5239	72
523.4767	86
524.5431	194
525.5563	9
526.1616	9
527.4232	18
527.7409	9
528.4529	18
528.664	9
529.4736	32
530.6219	27
531.4223	9
532.0767	5
532.6962	14
533.3877	36
534.446	32
535.4	9
536.3911	32
537.0179	23
537.4869	23
538.6315	18
539.5603	23
541.4786	14
542.4668	23
545.5466	18
546.653	5
547.516	32
548.386	18
549.27	27
550.2585	5
550.5718	5
551.4258	18
552.3541	32
552.8903	9
553.5983	14
554.3829	9
555.3719	27
556.4213	36
557.4058	27
557.7634	5
558.3788	23
559.3845	27
560.4319	23
561.2705	9
561.7932	14
562.051	5
563.2753	23
564.3279	32
565.5502	41
566.8492	14
568.3553	36
569.5944	41
570.1592	14
570.5801	27
571.4171	18
572.2657	18
573.4307	23
573.8237	9
574.3679	27
575.5936	18
576.4485	14
577.4194	36
578.4531	54
579.4125	27
580.2768	9
580.6044	18
581.4757	32
581.7522	23
582.5678	14
583.5857	45
584.3736	41
585.4427	32
586.4586	50
586.8142	23
587.5325	5
588.4834	32
589.4297	18
590.4365	23
590.9691	9
591.5923	18
592.0923	18
593.5668	27
594.3298	27
594.7391	9
595.4696	32
597.589	23
598.301	18
599.1759	9
600.4209	27
600.9747	18
601.6078	32
602.6785	27
603.5862	36
604.266	36
606.3915	5
607.8328	9
608.6027	18
609.4854	27
610.4147	9
611.3881	18
612.3012	23
613.3352	5
614.3763	18
615.3453	36
616.4656	27
617.644	9
618.2879	23
619.2084	27
619.8036	18
620.1035	18
620.5499	23
621.4962	14
622.4448	27
623.3237	14
623.6888	9
624.0563	9
624.5516	9
624.9981	18
625.34	23
625.9493	14
626.6192	14
628.4243	41
628.7406	27
629.4338	36
630.0015	9
630.4645	18
631.0554	14
631.5999	14
632.3445	45
633.501	41
634.6459	45
635.2114	23
635.7607	18
636.5474	14
637.4412	18
638.3676	18
639.1964	27
640.053	14
640.5419	14
641.6199	14
642.4535	27
643.3872	23
643.8599	18
644.5027	14
645.4575	36
646.7734	23
647.2299	32
647.7307	14
649.2401	5
650.2698	14
651.2087	27
652.6206	50
653.1542	9
653.5549	18
654.5779	23
655.6429	90
656.4166	32
656.6823	18
657.188	9
657.5936	23
658.5376	18
659.8126	14
660.6821	18
661.7056	14
663.5891	5
664.4409	32
665.579	41
666.6939	32
667.7088	14
668.4258	9
668.8123	18
669.6038	50
670.556	158
671.4966	27
672.393	23
672.705	14
674.5563	41
675.4017	14
676.5708	23
677.6329	18
678.1476	9
679.1166	27
680.1136	18
681.318	14
681.551	5
682.6693	14
683.5803	32
684.3026	18
685.442	41
686.5746	249
687.593	81
688.5298	23
689.5856	18
690.5203	54
691.1124	14
691.7951	9
692.1443	9
693.5577	23
694.4659	23
694.9409	14
695.3787	14
696.7946	27
697.8916	45
698.5717	18
699.3799	18
701.7862	18
702.3359	18
703.4985	36
704.1531	9
704.5981	9
705.4486	23
705.9519	32
706.3293	27
706.7255	27
707.2568	5
708.7738	32
709.403	32
709.7666	14
710.5916	18
711.3514	9
711.7756	9
712.4259	9
713.1718	23
713.5215	50
714.011	23
714.7033	9
715.9109	5
716.6522	36
717.6967	32
718.7296	9
719.2706	18
719.6459	18
720.738	27
721.3011	18
721.5989	14
722.588	41
723.3116	23
724.3287	18
724.9478	23
725.5948	23
726.6561	18
727.4987	23
728.5206	72
729.6589	258
730.5342	50
731.6051	36
732.725	27
733.5911	18
734.5178	36
735.6355	36
736.5995	23
737.3587	18
738.4509	50
739.5526	90
740.2606	23
740.7147	32
741.553	9
741.8627	9
742.9152	23
744.6639	72
745.0226	27
745.316	9
746.6854	68
747.8196	14
748.2948	18
748.8491	5
749.5176	27
750.1279	18
751.3369	14
752.4224	18
753.4661	32
754.4796	32
755.3929	32
755.782	27
757.2662	36
758.0095	5
758.5687	23
759.5219	32
760.0065	18
760.7033	5
761.5167	27
762.0876	14
762.5281	14
763.1342	9
763.5513	14
764.5116	32
765.5978	23
766.5279	18
766.9008	14
768.6799	27
769.6246	32
770.2273	14
770.7067	18
771.0417	14
771.7399	27
772.8685	36
773.5923	50
774.7071	176
775.6683	9
776.2805	41
776.853	23
778.4661	32
779.2482	27
779.7184	45
780.6589	9
781.1594	23
781.5948	9
782.4562	5
783.1802	23
783.7227	9
784.3397	18
785.6669	41
786.4539	9
786.9127	14
788.389	18
788.8594	27
789.5394	14
790.4104	23
790.9321	41
791.5609	23
792.3224	27
793.0445	23
793.7549	18
794.7425	9
795.3458	14
795.9211	9
796.3008	14
796.7527	9
797.2676	27
797.5774	18
798.4254	36
798.8447	18
800.4289	95
800.783	36
801.235	23
801.6078	14
802.5165	32
803.092	9
803.8936	5
804.2944	18
805.0237	18
805.4291	54
806.1492	45
806.4009	23
806.7574	23
807.6826	54
808.9434	27
809.5564	27
810.5306	23
812.0293	14
812.8638	9
813.5677	23
814.3882	18
815.5794	18
816.5701	27
817.5237	50
818.5192	14
819.7936	59
821.3105	41
821.8316	14
822.383	32
823.2415	36
824.2676	41
824.9888	5
825.5054	32
826.7828	45
827.7532	36
828.4048	63
828.9563	68
829.3426	50
830.2548	63
831.4254	45
832.6799	50
834.4744	506
835.4124	77
835.8686	45
836.7648	23
837.6121	36
838.1219	9
839.34	32
840.8835	18
841.46	14
841.7854	23
842.6246	9
843.3221	27
844.0172	18
844.4845	14
845.2308	18
845.7748	27
846.6816	72
847.5024	45
849.1393	90
850.2136	41
850.9252	27
851.2554	18
852.353	18
852.6879	14
853.7158	23
854.4763	27
855.0438	18
855.3857	5
856.1392	14
856.9346	41
858.7396	18
859.4118	27
860.6121	104
861.6077	45
862.6592	77
863.706	131
864.8064	127
865.6998	77
866.8677	41
867.7542	41
868.6942	18
869.8297	36
871.3585	59
874.6605	787
875.6799	371
876.6061	181
877.6279	122
878.8893	45
879.7971	45
881.3287	68
882.4622	72
883.3771	72
885.0392	104
892.6477	999
894.138	949
895.0578	411
896.7903	194
897.971	54
899.1448	45
899.7107	32
900.2347	27
900.5887	14
900.9288	9
901.9652	18
902.2587	5

NAME: Peridinin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 630.36
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=C(C)C=c(c2)oc(=O)c2C=CC(C34C)(C(CC(O)C4)(C)C)O3)=CC=CC=C(C=C=C(C1(C)O)C(CC(OC(C)=O)C1)(C)C)C
INCHI: InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
INCHIKEY: InChIKey=UYRDHEJRPVSJFM-VSWVFQEASA-N
COLLISIONENERGY: 3
FORMULA: C39H50O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000091; CAS 33281-81-1; LIPIDBANK VCA0005;
Comment: PrecursorMz=630.36, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 592
15.0119	2
25.9936	1
27.0024	10
28.0131	1
29.0093	8
31	1
36.9948	1
37.9803	3
38.9986	26
39.9963	3
41.0135	45
41.9955	2
42.9908	357
44.0027	1
44.9961	2
48.9785	1
49.9788	7
50.9912	17
52.0038	6
53.0009	23
54.006	1
55.0119	46
56.0244	2
57.0362	57
58.0127	1
59.0187	9
60.9903	2
61.9893	4
63.0054	18
64.0167	4
65.0071	23
66.013	4
67.0129	31
68.0104	2
69.0105	54
70.0131	2
71.0052	14
72.9755	1
73.9743	5
74.9923	9
76.0006	5
77.0043	61
78.0139	14
79.0107	59
80.024	7
81.0176	44
82.0007	4
83.015	70
84.0105	2
85.0116	35
85.9963	3
87.0001	21
87.9627	2
89.0073	13
90.0065	5
91.0138	128
92.0208	12
93.0317	64
94.0283	5
94.5087	1
95.023	94
96.0283	6
97.0297	33
98.0039	3
99.0236	5
100.0063	1
101.005	4
102.01	13
103.0199	37
103.457	1
104.0233	14
105.0344	130
106.0333	14
107.0411	81
108.0238	13
109.0425	55
110.0227	4
111.0387	13
112.0092	1
113.046	15
114.0011	5
115.0168	111
116.0198	28
117.023	69
118.0206	17
118.4931	1
119.0212	116
120.0175	17
121.0212	138
122.0264	14
123.0053	34
124.0134	2
125.0055	256
125.9842	9
127.0069	50
128.0031	136
129.0006	112
130.0098	43
131.0056	88
132.0027	22
133.0129	79
133.4482	1
133.9992	15
134.9986	53
135.9993	11
136.9996	27
137.9982	4
138.9952	31
139.9998	6
140.9965	106
142.0049	69
143.0144	122
144.0055	36
145.0143	134
146.0091	26
147.017	68
148.0019	12
149.0179	109
150.0063	15
151.0124	27
152.0028	60
153.0093	75
154.0305	35
155.0329	125
156.0394	53
157.0392	119
158.0414	55
159.0461	97
160.038	16
161.0323	50
162.0214	10
162.3528	2
163.0511	64
164.0312	11
165.0366	146
166.0506	42
167.0546	94
168.0565	37
169.0668	103
170.0795	47
171.0777	110
172.0766	27
173.072	81
174.0585	12
175.0766	48
176.0493	18
177.0474	29
178.0539	74
179.0642	111
180.0753	48
181.0747	225
182.0655	42
183.0679	104
184.0679	25
185.067	79
186.0528	18
187.0502	45
188.0559	12
189.0421	61
190.0523	23
191.0429	59
192.0591	39
193.0572	85
194.0637	51
195.0536	104
196.0536	41
197.0682	85
198.0522	22
199.0601	58
200.089	43
201.0466	44
202.05	46
203.0462	54
204.0336	20
205.0497	53
206.0633	29
207.0617	70
208.0638	36
209.0649	98
210.0665	32
211.067	79
212.0634	16
213.0571	47
214.0671	15
215.0649	81
216.057	28
217.0606	45
218.0615	21
219.0835	62
220.0933	24
221.0956	62
222.0969	28
223.105	59
224.1151	19
225.1067	47
226.0924	25
227.0976	40
228.1175	24
229.0966	49
230.0999	19
231.1052	39
232.1206	23
233.1252	51
234.1191	49
235.131	51
236.1321	19
237.1251	60
238.1259	13
239.1208	41
240.1081	12
241.1229	39
242.1079	13
243.1123	38
244.0996	14
245.1159	39
246.1343	18
247.1195	39
248.1067	14
249.1341	35
250.1205	15
251.1231	42
252.1166	25
253.1247	60
254.1349	12
255.1182	27
256.1418	13
257.1242	27
258.1197	14
259.1188	29
260.1294	13
261.1308	34
262.1276	12
263.1393	40
264.1133	8
265.1342	30
266.1345	11
267.1175	26
268.1104	11
269.1389	19
270.1421	10
271.1199	25
272.1172	11
273.1278	26
274.1354	9
275.1304	32
276.1	11
277.1246	29
278.1205	11
279.1361	22
280.1277	9
281.1197	15
282.1472	8
283.1126	20
284.1346	8
285.1296	25
286.12	8
287.1397	22
288.1387	9
289.1267	20
290.1294	10
291.1421	19
292.126	7
293.1377	22
294.1205	8
295.1487	17
296.1272	8
297.1463	19
298.1447	8
299.1172	16
300.1503	7
301.1191	20
302.1463	9
303.1301	21
304.1529	6
305.1275	14
306.1266	9
306.5	1
307.121	21
308.1205	6
308.5249	1
309.1284	14
310.0927	5
311.1286	14
312.1355	6
313.1183	14
314.1192	6
315.1154	15
316.1038	4
317.1248	15
317.6241	1
318.1266	5
319.148	14
320.1129	5
321.1348	16
322.1423	4
323.1256	11
324.1384	4
325.1384	15
326.1305	5
327.1439	16
328.1299	7
329.1356	13
330.1577	4
331.1361	18
332.1294	7
333.1408	11
334.1605	7
335.1527	17
336.1711	5
337.1817	8
338.0719	3
339.1642	10
340.1688	5
341.1572	12
342.1165	4
342.5922	1
343.164	12
344.1889	4
345.1571	9
346.1939	5
347.1674	9
348.159	4
349.1752	8
350.2062	3
351.1739	8
352.2151	4
353.1602	13
354.1822	5
355.1847	13
356.1842	5
357.2083	11
358.0972	3
359.2032	10
360.1429	4
361.2085	7
362.173	3
363.1916	7
364.1287	2
365.1884	6
366.1797	2
367.2021	8
368.2395	3
368.612	1
369.2231	8
370.1954	6
371.2136	30
372.16	3
372.6141	1
373.2599	6
374.1667	3
374.4391	1
375.2401	6
376.1505	1
376.5012	1
377.2274	6
378.2261	3
379.2021	6
380.1816	2
380.6485	1
381.2069	5
382.1654	2
383.1812	6
384.1742	3
384.5565	1
385.223	7
386.3062	4
387.2016	7
387.7095	1
388.2467	2
389.2494	6
390.2326	3
391.2045	5
391.6227	1
392.2451	2
393.2483	4
393.7663	1
394.2762	2
395.2094	6
396.213	6
397.1921	6
398.2189	1
399.2229	6
400.1976	2
401.1985	8
402.2798	3
403.191	4
404.2333	1
405.2462	4
406.2151	3
407.2021	7
408.289	2
409.2386	6
410.2309	2
411.2101	4
412.201	2
413.1838	6
413.6261	1
414.2142	3
415.1972	6
415.6773	1
416.3163	2
417.2521	5
417.6847	1
418.2715	2
419.2271	2
420.1697	3
420.5353	1
421.2527	4
422.2779	3
423.2638	4
423.7142	1
424.3006	2
425.2032	5
426.2092	2
427.2545	11
428.2722	3
429.2571	7
430.2602	4
431.2765	6
432.2454	3
433.257	18
433.8621	1
435.2592	4
436.0809	1
437.2848	2
438.3886	2
439.2831	4
440.181	2
441.251	3
442.2802	4
443.2964	5
445.2028	50
446.2061	3
447.1998	3
448.1918	2
449.2201	6
450.2353	2
451.2899	3
452.353	2
453.2684	4
454.3217	2
455.2341	4
456.2499	3
457.2527	5
458.2719	1
459.2847	7
460.2549	3
461.1267	3
462.1989	2
463.235	2
464.2992	2
465.2682	3
466.2521	2
466.6677	1
467.3297	4
468.3072	4
469.3225	8
470.2657	4
471.319	7
472.328	4
473.3026	3
474.2083	2
474.6817	1
475.2967	6
475.8542	1
476.2854	3
477.2774	4
478.2614	9
479.1798	2
479.7916	1
480.4148	1
481.2645	3
482.4784	2
483.3643	3
484.3668	2
485.325	11
486.3162	18
487.3091	129
488.2807	14
489.2097	3
490.2077	2
491.3535	2
492.4223	2
492.7572	1
493.322	2
494.3187	2
495.2958	7
496.2746	4
497.2436	4
498.3818	2
499.3	3
500.3333	2
501.3059	5
502.2079	3
503.1789	2
503.8178	1
504.8386	1
506.1335	1
506.621	1
507.2989	2
508.4397	2
509.2802	4
510.2603	2
511.2849	7
511.6658	2
512.2897	5
513.3062	7
514.2915	6
515.2933	3
515.6481	2
517.0195	4
519.385	3
522.1518	3
523.2987	4
523.8755	2
524.6495	1
525.302	3
526.344	5
527.34	7
528.3674	4
529.3175	8
530.3565	11
531.2819	13
535.0339	6
537.1894	12
538.2631	8
539.8278	5
541.3139	7
541.8016	3
542.3534	4
543.3798	5
544.3932	5
545.4017	2
546.2098	2
546.609	1
547.184	1
548.6986	1
551.3208	15
552.3281	28
553.3519	25
554.1998	5
555.3338	16
556.2574	8
558.7132	5
561.7118	4
562.9465	2
564.5497	2
565.2321	1
565.8389	1
566.6513	1
569.3749	21
570.3618	72
571.3735	48
572.372	7
573.3015	4
574.3132	2
575.2626	2
576.2037	1
576.6924	2
577.1027	1
577.9224	1
579.1711	2
579.9662	1
580.796	2
581.3948	1
582.1553	2
582.6173	2
583.4455	4
584.5131	3
585.3677	6
586.4453	16
587.4618	45
588.4124	17
589.731	1
590.6058	1
591.0894	1
591.3865	1
592.121	2
594.2834	7
595.3366	3
596.3239	2
597.5803	6
598.6106	2
599.3387	2
599.8275	1
600.526	5
601.6522	12
612.286	999
613.4819	33
615.4704	74
630.2463	999
634.2979	16

NAME: 3-Didehydro-5-dehydroxyhydratoperidinin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 628.34
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=CC=C(C)C=c(c2)oc(c(C=CC(C(C)=3)(O)C(CC(C3)=O)(C)C)2)=O)=C(C=C=C(C1(C)O)C(CC(OC(C)=O)C1)(C)C)C
INCHI: InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17-,33-,38+,39+/m0/s1
INCHIKEY: InChIKey=SXOGJBMNSIHZFB-NOZUVUFISA-N
COLLISIONENERGY: 3
FORMULA: C39H48O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000092;
Comment: PrecursorMz=628.34, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 815
11.9943	1
15.0254	4
15.3029	1
22.9883	10
26.0115	3
27.0192	24
28.0298	3
29.0308	10
30.012	1
31.0233	1
35.9584	1
36.9926	2
38.0013	11
39.0257	61
40.0397	12
41.0389	84
42.007	7
43.0206	589
44.0319	4
45.0087	3
47.0266	1
49.0219	2
50.0345	18
51.0155	45
52.0393	22
53.0356	74
54.0412	4
55.0439	99
56.0618	11
57.0802	26
58.056	1
59.0402	7
60.0216	1
61.07	6
61.5629	1
62.0257	18
63.0261	42
64.0458	11
64.3551	1
65.0395	56
66.031	13
66.6399	1
67.0445	88
68.0312	19
68.3751	1
69.045	132
69.5256	1
70.0523	5
71.053	18
72.0236	3
73.0485	3
74.0233	12
75.0251	13
75.4515	1
76.0196	12
76.5981	1
77.0413	163
78.0517	39
78.5647	2
79.0506	119
80.0473	19
81.0471	69
81.6373	1
82.043	8
83.0661	161
83.7719	1
84.0868	4
85.0643	35
85.607	1
86.0254	9
87.0463	25
88.0452	3
89.04	39
89.6089	1
90.04	19
91.0507	295
92.0709	34
93.0783	105
94.066	15
94.2949	4
94.6405	1
95.0823	108
96.0618	21
97.0582	20
98.0092	6
99.021	10
99.3279	2
99.9999	4
101.0328	9
101.3129	1
102.0595	29
102.6195	1
103.0615	63
103.6976	4
104.074	33
105.0842	231
106.0665	41
107.0863	141
108.0467	25
108.4476	1
109.0873	72
110.0662	7
111.0697	35
111.4761	4
112.082	5
112.5337	1
113.0876	19
113.3848	4
114.0488	12
114.5667	3
115.062	218
116.0653	67
117.076	143
118.0711	41
118.5344	1
119.072	200
119.6085	4
120.0613	64
121.0624	198
122.0373	32
122.5777	1
123.0486	72
124.0672	9
125.0801	134
125.6814	2
126.0489	29
126.4445	8
127.0411	92
128.0567	261
129.0428	249
129.5782	4
130.0552	90
130.5236	3
131.0542	155
131.4657	4
132.0412	61
133.0547	118
134.025	47
135.0572	88
135.6903	1
136.0329	15
136.4767	3
137.0365	36
137.4451	1
138.0235	22
138.5457	1
139.0417	64
140.0675	34
141.0452	178
141.5038	2
142.0493	156
142.6057	9
143.0562	237
144.0686	94
145.0552	257
146.0578	48
147.057	138
148.0106	45
148.5058	1
149.063	347
150.0533	42
151.0642	76
152.0458	145
153.0602	192
154.0711	77
155.0768	202
156.0714	99
157.0897	217
158.0862	109
158.6547	4
159.0988	178
159.5902	2
160.0925	51
161.1008	86
162.0643	21
163.0576	54
164.1602	14
165.0834	259
166.0946	83
167.0989	158
168.1041	85
168.5548	4
169.1254	205
170.1184	73
171.1214	207
172.113	65
172.6079	1
173.111	111
173.5037	4
174.1023	34
175.0759	110
176.101	46
177.0746	53
178.0981	135
179.1086	192
180.1382	75
181.0992	177
181.5869	4
182.1149	70
183.1158	202
183.5686	4
184.0942	56
185.1043	148
185.5437	5
186.1041	45
187.083	114
187.5866	2
188.095	30
189.0783	127
190.1025	30
190.427	4
191.0746	96
192.0737	64
193.089	113
193.551	3
194.1034	71
195.1184	203
196.1059	79
196.441	12
197.091	118
198.0891	58
199.0847	100
200.0995	44
201.1041	62
202.0779	99
203.0508	107
204.1086	37
205.0888	80
206.1056	49
207.0915	100
208.1125	73
209.1027	138
210.1059	45
210.5033	6
211.105	108
212.1281	28
213.0732	104
213.5104	4
214.1209	39
215.0842	162
216.0937	49
217.0832	97
218.0936	48
219.1282	87
220.1128	60
221.0931	77
222.0945	39
222.472	4
223.112	88
224.1333	48
225.1597	95
226.1107	54
227.1222	78
227.5117	12
228.1263	48
228.6	8
229.1324	92
229.5825	4
230.1405	36
230.6003	1
231.1475	99
232.1041	38
233.1231	89
234.144	43
235.1463	88
236.1568	29
237.1324	72
238.1226	18
239.1148	67
239.6182	4
240.2027	32
241.1274	59
242.116	34
243.1034	64
244.1277	31
245.1461	77
246.1522	29
247.1236	46
248.1065	29
249.1694	65
250.1308	24
250.5246	3
251.145	76
252.1804	41
253.1667	79
254.155	35
255.1212	44
256.0765	33
256.5975	3
257.1569	55
257.6397	4
258.1385	34
259.13	69
260.1331	25
261.1413	44
261.7896	3
262.153	26
263.1362	53
264.1368	20
265.1169	38
266.0974	16
267.1614	36
267.5766	4
268.173	22
269.1864	30
270.144	18
271.1822	53
272.1902	21
273.1663	44
274.2038	27
275.1709	64
275.6594	6
276.2026	23
276.6591	3
277.1879	50
278.1687	26
279.174	52
280.1344	19
281.1515	28
282.118	15
282.6307	3
283.1996	34
283.669	1
284.177	16
285.1289	42
286.1663	18
287.2056	28
288.2227	17
289.1869	53
290.1836	18
290.3914	7
291.2015	47
291.5784	4
292.2132	23
293.1671	47
294.1278	9
294.5227	6
295.2144	27
296.1788	19
297.1885	37
298.2357	15
299.1788	31
300.0749	7
301.1905	37
302.1564	16
302.6257	3
303.2193	34
304.1647	16
305.1781	24
306.1965	18
307.17	33
308.21	10
308.6622	1
309.2049	19
309.7574	1
310.1985	12
311.2311	21
312.1572	4
312.5403	4
313.1628	31
314.1265	14
315.2667	27
315.5708	4
316.1759	16
316.7551	10
317.2179	25
318.155	15
319.2234	20
320.1657	13
321.1568	27
322.1432	59
322.6697	3
323.1671	18
324.0373	13
324.564	7
325.214	24
325.7733	3
326.305	11
327.1709	23
328.1391	4
328.796	5
329.174	22
329.7937	3
330.2302	7
330.6504	1
331.2314	37
332.2361	19
333.2085	26
334.121	8
334.6163	4
335.1945	20
335.7029	4
336.2227	9
337.2332	18
337.6361	2
338.1967	14
339.1231	19
339.8936	4
340.2773	7
340.8024	4
341.2511	23
342.165	10
342.4447	3
343.1929	24
343.9117	6
344.3792	2
345.1943	10
345.6555	5
346.1264	8
346.5633	1
347.2472	10
347.7443	1
347.9961	1
348.3714	6
348.6524	4
349.2878	15
350.1556	7
351.1471	18
352.2297	7
353.2134	23
353.7549	2
354.2737	10
355.2106	13
356.1427	8
356.704	3
357.1921	22
357.7763	3
358.2401	10
358.7056	3
359.1841	12
360.2275	7
361.1278	12
362.1179	10
362.753	2
363.3198	7
364.1261	12
364.5398	1
364.7809	1
365.2387	8
365.6738	1
365.985	7
366.3337	7
367.1713	15
367.5967	3
368.1916	12
369.2431	34
370.1903	18
370.7773	4
371.2535	18
372.2563	7
373.2588	18
374.0674	4
375.2234	16
375.8138	4
376.2802	5
376.988	4
377.3403	7
377.74	2
378.2668	8
378.5605	1
379.1837	15
379.6047	1
380.3259	7
380.6441	1
381.1615	12
382.0967	4
382.464	2
383.2639	14
384.33	8
385.2737	18
385.6053	3
386.252	12
387.2004	18
388.3193	4
389.3014	9
390.295	5
390.8824	4
391.3083	6
392.356	7
393.2733	7
394.2267	6
395.265	10
396.261	12
397.2654	12
397.7978	1
398.3318	6
399.2629	16
400.1549	15
401.2087	8
402.2235	6
403.0128	2
403.4557	8
404.3302	4
405.2849	15
406.3116	6
407.1864	4
408.246	4
409.2617	7
409.9274	4
410.513	3
411.2982	15
411.8741	1
412.2962	4
412.5384	1
413.3107	13
414.1764	7
414.6264	3
415.2844	21
416.3483	8
417.2994	5
418.2228	5
419.1823	6
420.2744	8
420.7237	3
421.2368	3
421.6747	3
422.2662	5
422.7776	5
423.2794	4
423.7975	4
424.2829	5
425.2489	14
425.7802	1
426.2837	12
427.2711	13
427.7061	4
428.2636	12
428.6005	4
429.2857	18
430.2833	4
431.2729	45
432.1594	4
433.3602	12
434.1815	3
434.5432	3
435.2337	6
435.5495	3
435.9619	3
436.3514	4
436.9422	1
437.3187	7
437.7082	1
438.233	5
438.511	2
439.3089	7
440.21	9
440.4798	7
441.2256	14
441.4856	4
442.2118	5
442.6551	4
443.2734	105
444.3139	6
445.2252	10
446.2626	14
447.3066	17
447.8434	2
448.2411	1
449.1593	5
449.4883	1
449.9319	2
450.256	2
450.7553	2
451.3103	7
451.6525	4
451.9848	5
452.4646	4
452.7855	1
453.2177	12
453.4732	4
454.1479	3
455.1943	11
456.2556	10
457.1958	13
457.5807	3
457.9969	2
458.3753	4
459.3173	11
460.4855	4
460.787	1
461.2802	12
461.9062	3
462.3438	2
462.8469	1
463.2976	6
464.6908	1
465.4497	4
466.2399	7
466.7841	1
467.2907	14
468.427	7
469.2059	10
469.7733	3
470.3636	9
471.0721	5
471.3296	10
472.1234	4
472.4105	10
473.3865	7
474.2083	25
475.291	157
476.3214	25
477.3354	7
478.2677	6
478.5381	3
478.9297	3
479.3934	7
479.6031	6
480.1226	4
480.5257	3
480.8174	1
481.2976	5
481.6024	2
482.2318	6
482.6645	2
483.3169	20
484.302	37
485.3102	293
486.248	29
486.7382	5
487.3875	3
487.8286	4
488.314	4
489.2946	10
489.662	4
490.2343	14
491.2676	10
492.4683	1
493.231	7
493.8314	2
494.3301	6
495.2916	7
496.3974	5
496.9389	1
497.3606	4
498.1417	7
498.3698	4
499.2413	9
499.6007	1
499.9568	4
500.3606	1
500.6331	5
501.2847	4
501.6327	3
502.3139	2
502.8802	1
503.1869	6
503.5065	4
504.2179	6
504.9277	4
505.1375	4
505.5146	2
506.2047	4
507.3	8
507.6672	2
508.1034	4
509.1069	15
509.6808	3
510.3729	18
511.388	19
512.3311	15
513.3087	15
513.6827	1
514.3421	7
514.9163	3
515.3001	4
515.7857	2
516.3435	4
516.821	3
517.259	10
517.4887	7
518.0023	4
518.1844	2
519.2526	6
519.8417	4
520.2372	9
520.6557	7
521.5387	6
521.9211	1
522.7762	1
523.3753	7
524.4144	10
525.4206	16
526.207	9
526.5025	5
526.9113	2
527.4515	10
527.9572	3
528.3561	18
529.2363	11
529.5827	4
530.0885	2
530.343	4
530.8643	4
531.7209	4
532.9691	15
533.8602	13
534.3991	5
535.1069	7
536.2127	15
537.3711	8
538.2642	8
538.895	9
539.4473	18
539.7701	7
540.3453	13
540.8239	3
541.5122	5
542.4742	7
543.3692	10
543.9593	4
544.3461	4
544.61	4
545.5166	8
546.197	4
547.1298	5
547.6462	2
548.1299	7
549.34	24
550.3189	42
551.3405	21
553.1691	23
554.5337	14
555.2603	20
556.0018	34
556.5579	9
557.0762	21
557.926	20
559.0481	17
559.3549	10
560.2852	7
560.6609	3
561.1335	7
561.4141	3
561.6979	6
562.182	6
563.1108	4
563.6655	4
564.056	3
564.5582	3
565.0817	4
565.5331	2
566.5523	8
567.3647	48
568.3611	266
569.4396	79
570.3802	12
570.894	2
571.4095	5
571.8134	3
572.2748	12
573.3617	5
573.7492	3
574.2172	7
574.9675	3
575.3485	4
576.1646	5
576.5515	4
577.0466	4
577.6467	4
578.5699	5
579.8669	1
580.3408	7
581.3199	12
581.5872	5
582.1677	4
582.5056	3
583.16	12
584.459	19
585.3857	70
586.2682	27
586.9932	5
587.925	2
588.7043	4
589.1817	4
589.7346	7
590.5204	2
590.865	5
591.3966	4
591.8019	7
592.3975	15
592.875	4
593.1064	1
593.6101	5
594.278	7
594.8311	7
595.325	12
595.7665	6
596.587	10
597.0597	10
597.3256	8
597.7392	3
598.4482	7
600.0305	31
604.8859	33
605.6712	30
607.5568	34
610.3707	999
611.3744	45
612.4519	28
613.4147	79
613.9625	18
614.2872	13
614.5218	6
615.3157	21
617.5565	29
619.6005	31
628.4059	999
630.3021	137
631.1537	60
631.8006	26
632.2935	25
633.1844	20
633.9133	10
634.7011	4

NAME: Peridininol furanoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 588.35
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=c(c2)oc(c2C(O3)C=C(C(C)(C)4)C(CC(C4)O)3C)=O)(C)=CC=CC=CC=C(C)C=C=C(C(C)(C)1)C(C)(O)CC(C1)O
INCHI: InChI=1S/C37H48O6/c1-24(15-16-31-34(3,4)20-26(38)22-36(31,7)41)13-11-9-10-12-14-25(2)17-28-18-29(33(40)42-28)30-19-32-35(5,6)21-27(39)23-37(32,8)43-30/h9-15,17-19,26-27,30,38-39,41H,20-23H2,1-8H3/b11-9+,12-10+,24-13+,25-14+,28-17-/t16-,26-,27-,30?,36+,37+/m0/s1
INCHIKEY: InChIKey=RWIFCBRKLSVYBB-VTZPPSHPSA-N
COLLISIONENERGY: 3
FORMULA: C37H48O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000093;
Comment: PrecursorMz=588.35, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1612
1.0898	1
1.1628	1
5.7792	1
12.9833	2
13.9754	2
14.9631	1
18.9845	1
22.9366	4
24.7649	1
24.9653	1
25.9641	6
26.9703	36
27.9601	2
28.9713	20
30.9531	7
36.6613	3
36.8882	4
36.951	3
37.104	1
37.9415	5
38.9528	73
39.1066	1
39.8195	1
39.9612	8
40.3618	1
40.9704	89
41.9708	10
42.9495	443
43.9478	7
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431.1655	5
431.3525	2
431.7823	3
432.0066	3
432.175	6
432.3469	5
432.7446	6
433.0992	18
433.2941	10
433.4102	7
433.6639	2
433.8273	3
434.0007	10
434.154	11
434.2938	6
434.4127	5
434.6413	2
435.1974	93
435.4311	33
435.8253	2
436.0582	12
436.2496	15
436.6739	3
436.7893	4
437.0602	8
437.3047	2
437.7979	3
438.0129	3
438.1097	2
438.223	1
438.942	7
439.0567	3
439.1786	3
439.3127	3
439.4912	3
439.7737	3
440.0139	3
440.2332	4
440.7452	3
440.9517	3
441.0916	3
441.2823	3
442.1665	4
442.4598	1
442.9962	4
443.22	3
443.8519	2
444.1596	2
444.4486	2
444.8676	5
445.1143	11
445.214	9
445.3532	11
446.0698	1
447.0714	5
447.2249	5
447.7436	4
447.9904	3
448.2344	4
448.52	1
448.9828	5
449.2555	3
449.3746	3
449.5375	3
449.6961	1
450.0147	5
450.1403	6
450.535	3
451.0919	2
451.4953	3
452.0171	3
452.1843	3
452.2877	3
452.8993	4
453.0076	3
453.3371	2
453.5309	3
454.1792	3
454.3199	3
454.475	1
455.0479	4
455.2568	4
455.455	4
456.5916	5
456.8515	2
457.2508	4
457.4633	3
457.7075	3
458.1082	5
458.264	3
458.3473	3
458.7509	3
458.8716	3
458.9779	2
459.1258	8
459.2659	3
459.857	4
460.1802	4
460.9774	4
461.1197	2
461.2791	3
461.3661	3
461.5729	1
462.1339	5
462.3626	2
463.322	6
464.7094	3
465.1806	9
465.3391	6
465.7077	3
465.864	1
465.9852	3
466.1753	2
466.3072	3
466.754	3
466.995	4
467.2238	4
468.1634	4
468.3262	3
469.0608	3
469.1848	3
469.6906	2
470.0557	2
470.2379	6
470.4159	3
470.6576	2
470.7624	3
471.2452	3
471.67	2
471.8615	2
472.1543	3
472.3975	6
472.5374	2
473.3339	5
473.4925	4
473.7687	3
474.2409	4
474.4153	3
474.9385	2
475.0741	4
475.2198	2
475.4423	4
475.6468	2
475.9877	3
476.2684	6
476.6028	3
476.9057	2
477.1347	3
477.7664	2
477.8884	4
478.1662	2
478.3715	3
478.6723	2
478.7757	1
478.9953	6
479.1533	6
479.281	1
479.7118	2
480.055	3
480.3314	2
480.4979	2
480.7004	3
480.9955	2
481.2626	3
481.4263	3
481.6761	4
481.8499	2
482.2858	4
482.5113	3
483.0548	7
483.2674	3
483.4627	2
483.7823	3
483.9374	2
484.0279	3
484.1529	3
484.619	1
485.0484	7
485.2129	12
485.3257	2
485.4219	1
485.6014	2
485.9031	3
486.0798	4
486.2127	5
486.3865	6
486.6278	3
487.0128	1
487.3038	8
487.6098	3
487.9833	4
488.1995	15
488.3748	4
488.5041	3
488.7592	3
489.0049	3
489.1342	3
489.2563	3
489.4747	2
490.0114	3
490.4884	5
490.6936	3
491.2416	1
491.416	2
492.0021	3
492.2273	3
492.8149	2
492.8996	1
493.1758	2
493.3903	1
493.5317	3
493.6616	4
494.1617	3
494.9108	4
495.2394	6
495.4805	3
495.7511	3
496.2548	38
496.6373	2
496.9725	3
497.1662	8
497.3722	5
497.7023	2
497.9349	3
498.0634	3
498.2119	2
498.4359	3
498.7653	3
498.9641	3
499.1113	3
499.3187	6
500.0056	3
500.0903	1
500.1966	3
500.2841	3
500.3789	1
500.7507	2
501.0307	4
501.2647	5
501.4341	4
501.9496	3
502.1362	5
502.3444	4
503.0538	1
503.2627	5
503.664	1
504.1602	3
504.2751	3
504.4043	3
504.6319	3
504.8976	4
505.6142	1
506.5815	2
506.9355	3
507.1754	6
507.3765	3
507.4641	3
507.5603	4
507.6623	4
507.9948	6
508.2002	5
508.3848	7
509.1813	4
509.3717	4
509.5369	2
509.9657	4
510.0899	4
510.2602	3
510.5453	2
511.1308	2
511.2601	3
511.4037	7
512.1681	11
512.3304	3
512.5927	4
513.1702	7
513.2895	3
513.4102	8
513.5194	2
513.8851	3
513.9728	3
514.1495	3
514.2738	6
514.4606	3
514.8824	1
515.1411	6
515.2912	6
515.45	1
515.9975	1
516.1901	3
516.6191	2
516.8279	1
516.9871	1
517.3227	1
517.5192	1
517.9831	2
518.1315	4
518.7711	1
518.9676	2
519.1784	3
519.2824	3
519.5872	3
519.7751	4
521.1857	3
521.2754	3
521.5723	3
522.0076	4
522.1791	3
522.2888	2
522.5549	3
522.7643	3
522.8525	1
523.0548	1
523.2958	3
523.3898	3
523.9005	2
524.1832	6
524.27	4
524.5411	4
524.6788	3
525.0726	3
525.3603	4
525.6021	3
526.1351	3
526.4357	4
526.7958	2
526.9896	3
527.26	7
527.4114	6
527.5449	6
527.7292	2
528.027	2
528.1569	1
528.4897	4
528.7014	1
528.8442	4
529.0265	5
529.2812	10
530.0576	18
530.2406	13
530.3705	7
530.5283	3
530.6123	2
531.0342	3
531.2094	6
531.3414	6
531.4634	6
532.1121	4
532.4415	6
533.0487	3
533.5475	2
533.9868	3
534.1891	4
534.5674	3
534.9091	2
535.4761	2
536.3332	2
536.4753	3
537.1623	3
537.2865	3
537.4717	7
537.5952	1
537.794	5
537.9405	3
538.1781	4
538.3239	2
538.8321	2
539.0015	4
539.1925	3
539.3684	4
539.5443	4
539.7202	1
540.0498	7
540.197	3
540.319	2
540.4446	3
540.7872	3
540.9688	3
541.0938	7
541.2582	8
542.1213	10
542.3145	6
542.4207	9
542.5966	6
542.8925	2
543.2278	9
543.4648	10
543.7226	3
544.2239	27
544.3568	11
544.5657	8
544.7999	7
545.0878	7
545.4067	10
545.6688	5
545.921	7
546.0588	3
546.3246	7
546.4682	2
546.6176	3
546.6873	2
546.8245	1
547.1003	4
547.5521	2
547.7043	3
548.0894	4
548.2308	4
548.4384	2
548.7495	5
549.2487	6
549.4872	4
549.6366	4
549.7487	3
549.9089	4
550.1682	5
550.9398	3
551.2789	7
551.4319	7
551.7566	3
551.8795	3
552.289	21
552.455	10
552.6008	9
552.7668	4
553.0347	4
553.1871	2
553.3933	8
553.5427	4
553.649	3
553.9393	2
554.2368	1
554.3475	3
554.6241	3
554.775	2
554.9719	5
555.3161	18
555.5618	4
555.6998	3
555.896	4
556.0246	4
556.2912	7
556.5054	5
556.8122	4
557.0536	4
557.2434	7
557.5172	8
557.8104	9
558.1597	15
558.5032	15
558.7936	13
559.0681	17
559.3843	16
559.7689	17
560.0327	9
560.162	7
560.3481	16
560.6342	19
560.7838	12
560.9604	17
561.0681	10
561.3649	6
561.7766	17
562.0492	13
562.2184	14
562.4078	16
562.742	20
562.993	18
563.4758	22
563.8065	14
563.9973	18
564.1952	22
564.462	14
565.0869	33
565.8795	29
566.589	28
567.7504	47
568.582	37
569.2284	52
570.3678	999
570.9131	55
571.3558	52
571.7749	13
572.1724	28
572.5319	10
573.3148	89
573.543	36
573.744	20
574.148	13
574.4523	12
574.7415	8
575.1097	1
575.3723	11
575.6652	8
575.9487	9
576.2084	8
576.319	3
576.5889	7
576.7827	12
576.9484	11
577.0633	4
577.2413	7
577.4537	5
577.6339	5
577.8951	11
578.0631	6
578.1938	5
578.4514	12
578.7651	13
579.0034	6
579.1836	3
579.4111	8
579.8275	18
580.1068	4
580.666	13
581.1039	13
581.2711	11
581.7744	22
582.0335	10
582.3336	18
582.6165	15
582.8979	14
583.4759	23
583.9612	30
584.3425	18
584.5579	38
588.2922	999
589.1723	232
589.6766	117
590.391	59
590.9075	40
591.3731	24
591.8293	15
592.3509	14
592.5496	9
592.7211	11
592.9191	8
593.0619	9
593.2477	4
593.4708	5
593.653	8
593.8568	6
594.0161	6
594.217	2
594.3217	2
594.5183	5
594.6317	3
594.7637	1
594.8942	1

NAME: Phytoene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 544.5
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(C)=CCCC(C)=CCCC(C)=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
INCHI: InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
INCHIKEY: InChIKey=YVLPJIGOMTXXLP-KEKOKYSKSA-N
COLLISIONENERGY: 3
FORMULA: C40H64
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000094; CAS 540-04-5; CHEBI 8191; KEGG C05413; LIPIDBANK VCA1001; PUBCHEM 7779;
Comment: PrecursorMz=544.5, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 512
0.0552	12
1.1112	2
1.1649	2
4.0429	2
8.218	2
10.9383	12
12.541	2
17.6833	7
24.5899	5
26.5742	2
27.0085	15
27.3336	2
27.5517	5
28.008	5
29.0022	15
29.1348	7
29.8711	2
30.9962	2
36.3317	10
38.0172	5
39.0206	37
39.9668	2
41.0045	95
42.0016	15
43.0354	20
43.9081	2
49.9832	2
50.9603	5
51.9872	17
53.0232	45
54.0145	7
55.012	97
56.0212	2
56.3803	7
57.0298	27
58.2867	2
59.2876	2
60.5077	2
60.8741	2
64.0442	5
64.994	15
65.9379	15
66.1019	7
67.0047	50
67.513	2
67.9914	32
68.2493	5
68.5574	2
69.0245	999
69.9991	25
70.9902	7
72.0545	2
72.2184	2
73.0427	5
75.0237	2
76.0395	2
76.9813	37
77.992	25
79.013	95
80.0431	32
80.5037	5
81.0094	419
82.0551	5
83.0203	35
83.3899	2
84.1065	5
84.5683	2
84.9806	5
88.0309	7
88.9966	12
89.3034	2
89.9974	7
90.4227	5
90.6304	5
90.9954	85
92.0185	47
93.0285	177
94.0378	40
94.5151	5
95.0121	130
95.4929	2
96.0357	17
97.0551	17
97.7641	12
98.1344	15
101.0288	5
102.4922	2
103.0605	15
103.9569	22
105.0306	125
106.0279	42
106.4588	12
107.0399	130
107.9609	12
108.1097	5
108.3683	2
109.0729	80
109.4915	2
112.6627	7
112.9626	5
113.9582	2
114.9882	42
115.3644	5
115.988	17
116.1916	5
116.9774	37
117.3931	2
118.0305	7
119.0293	232
119.9937	35
121.0298	227
122.0648	25
123.0197	37
124.04	7
124.8154	2
125.2716	2
126.9249	5
127.4293	7
127.9904	15
128.4175	7
129.021	37
129.9532	22
130.2952	2
131.0307	50
131.9759	15
132.9978	132
133.4733	7
134.0147	254
134.9888	130
135.4023	15
135.9204	20
136.4918	2
137.0106	212
137.5799	5
137.9565	10
139.0721	5
140.2967	7
140.9498	22
142.0238	30
142.9882	40
144.037	30
145.0156	80
145.9649	10
147.0263	72
147.9417	22
149.0215	35
150.6417	2
151.0189	12
151.4981	2
152.9095	27
153.0929	17
154.056	15
154.9979	22
156.1174	12
157.0359	37
157.5218	10
158.1116	20
158.4192	7
159.094	105
160.1146	37
161.0986	60
162.0527	15
163.077	25
164.0339	12
164.9498	15
166.0138	5
167.0683	7
167.894	7
169.0918	20
169.4649	12
170.0455	5
171.0835	37
172.0538	37
173.0722	67
174.0927	25
175.0902	17
176.0799	12
177.0814	20
178.0542	17
178.9701	15
180.129	12
180.9872	15
181.7518	12
182.1813	27
183.0616	15
184.0858	20
185.0768	37
186.1176	12
186.5228	2
187.0661	37
188.1137	30
189.0337	40
189.9654	17
190.9654	10
191.7923	2
192.052	15
194.114	7
195.0299	20
195.9237	5
196.1698	7
196.9409	10
197.2693	7
198.0805	17
199.0082	20
200.0328	35
201.1344	47
201.6422	7
202.0493	15
203.0626	17
204.0594	7
205.0011	30
205.1816	12
206.1139	7
207.0069	7
209.1355	7
210.0552	7
210.9426	10
212.0798	10
213.0664	17
213.4073	5
214.1947	15
215.1336	25
216.2343	17
219.0061	7
220.5992	2
221.1844	12
222.1575	2
223.0036	2
224.307	10
225.1251	10
225.3329	7
226.2193	5
227.1258	22
227.7294	7
227.9425	5
228.2859	15
228.6836	7
229.2403	12
230.0233	2
231.1231	2
231.941	10
232.1774	15
233.063	10
234.0277	20
234.2529	17
235.0186	7
236.2036	10
237.3014	7
238.1025	10
238.9727	10
239.1738	7
239.9351	5
240.3144	10
241.2183	17
242.2749	5
243.1319	5
244.4107	12
244.9072	12
245.2281	5
247.0477	10
247.2363	10
247.9147	5
248.1639	5
250.0659	12
251.1803	12
251.8075	5
252.1579	25
253.1244	12
254.1603	5
254.8329	2
255.2356	32
256.2188	15
257.3019	2
258.1759	10
259.2886	7
259.6644	2
259.9795	2
261.2272	5
261.8562	2
262.2337	5
262.9223	10
265.3318	5
267.0883	17
267.3852	10
268.0414	20
268.3929	10
269.2082	20
271.4454	15
272.8286	5
274.3266	7
276.1945	7
276.7579	7
277.2461	10
278.1806	5
280.3112	12
281.1391	7
281.9468	7
282.3645	17
283.055	5
284.0691	7
285.1809	10
286.2422	7
288.019	10
289.129	2
289.589	10
289.9808	10
290.8749	5
293.188	5
294.273	10
295.1534	12
296.2781	7
298.1155	5
298.3554	5
302.2375	10
302.6275	5
304.9098	5
306.2682	10
307.1945	12
309.32	10
310.9391	12
313.4307	12
316.1247	2
316.8119	10
318.007	10
318.3311	12
318.7835	17
319.1426	12
320.3339	17
320.8347	2
321.41	12
323.3599	25
324.346	20
325.5033	10
325.7386	2
326.2516	10
328.3731	7
329.1203	5
329.4648	2
331.2223	12
332.1801	12
332.7072	5
336.2553	17
337.2051	12
337.5573	7
337.7794	5
338.3158	25
339.3244	404
340.0583	15
340.6548	5
341.1051	10
341.7866	10
342.0483	7
342.3335	5
346.8029	2
348.1992	5
349.5123	10
350.2809	12
352.3516	20
355.3481	12
356.0681	10
361.3101	5
364.1646	15
365.0744	7
367.4049	2
373.338	7
374.138	12
375.3675	5
376.156	15
377.2406	5
378.1509	7
379.2051	7
379.9983	10
380.6303	2
382.4063	12
383.0019	7
385.7115	2
386.4511	5
388.3472	20
391.242	12
392.2169	10
392.4372	12
393.1039	5
394.3947	2
398.5151	2
401.4181	12
404.1591	20
404.4011	12
405.1272	10
405.3809	2
406.4108	15
407.0915	7
407.2881	7
410.4197	10
413.4083	10
414.4943	10
418.3392	15
420.3128	12
422.159	5
424.3462	2
425.0831	12
425.6674	7
429.6528	7
431.0673	12
432.4775	12
433.8453	7
434.7342	5
436.9899	10
437.6395	10
440.5969	12
443.3845	10
445.0918	10
446.0256	10
446.4639	12
447.4332	7
447.8098	10
448.5562	10
450.0006	15
450.4102	37
454.5419	10
456.3762	12
456.5745	12
458.8659	5
459.6078	12
460.2468	12
460.5333	10
462.3214	10
464.1347	12
464.8577	7
467.3519	2
470.511	10
471.0432	5
471.2917	10
471.7093	5
473.8355	10
474.6252	12
474.9885	5
475.4603	15
476.2245	5
479.965	10
484.2637	10
486.3782	17
486.587	10
488.5504	7
488.8724	10
496.7181	10
497.1522	2
500.0602	15
500.306	15
500.5798	25
502.402	5
502.6677	10
502.9481	12
503.5969	10
504.3765	2
505.1693	5
507.1969	12
510.5905	7
513.1608	10
514.6385	15
515.2554	10
515.7182	15
517.2211	7
517.9601	10
519.9686	12
520.577	5
520.7886	2
521.6541	5
523.0369	10
524.3156	5
524.5507	12
525.2342	20
525.9677	17
526.5644	164
527.6375	30
528.2695	12
528.6121	30
528.9649	7
529.528	30
530.0146	2
532.0229	10
532.3787	2
532.639	10
533.9712	12
534.1667	10
534.5521	2
535.1594	15
535.6785	10
536.2358	15
536.6829	5
537.0359	5
537.5595	12
537.8669	12
538.2654	10
538.9097	20
539.2524	12
540.4276	32
540.8042	27
544.5237	999
545.9229	224
546.4353	135
547.0872	70
548.2839	30
548.9256	17
549.7612	15
550.1268	7
550.3985	12
550.726	2
551.1387	5
551.4559	10
551.6541	2
552.6499	5
553.1816	2

NAME: Pyrroxanthin 5,8-furanoxide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 612.35
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=CC=CC=C(C=c(o4)cc(c4=O)C(C=2)OC(C)(C3)C(C(C)(C)CC3OC(C)=O)2)C)(C#CC(C1(C)C)=C(C)CC(C1)O)C
INCHI: InChI=1S/C39H48O6/c1-25(16-17-33-27(3)19-29(41)22-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)23-31(43-28(4)40)24-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34?,39-/m1/s1
INCHIKEY: InChIKey=AZYANYCAUTZKRJ-LHVSFRKSSA-N
COLLISIONENERGY: 3
FORMULA: C39H48O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000095;
Comment: PrecursorMz=612.35, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1838
0.0015	2
1.1708	6
1.3167	1
1.937	2
2.4659	1
7.7473	2
12.9715	2
13.0878	1
13.9241	1
14.9842	7
18.2292	2
18.9554	1
22.945	9
24.9526	1
25.9325	4
26.9694	69
27.9717	5
28.9751	45
29.9738	1
30.56	1
30.9635	8
35.5886	1
35.9679	2
36.9544	9
37.8078	2
37.9543	33
38.9558	144
39.9577	11
40.4322	1
40.5939	1
40.971	241
41.9744	13
42.9555	880
43.95	4
44.9702	7
45.1412	3
45.9777	2
48.8596	2
48.973	8
49.0692	1
49.945	65
50.9563	122
51.963	38
52.9595	136
53.9561	8
54.9755	206
55.9792	14
56.9936	507
57.985	4
58.9774	66
59.7316	2
60.1473	1
60.2215	1
60.9622	10
61.9516	26
62.9477	70
63.27	1
63.9538	16
64.1215	1
64.5572	1
64.963	101
65.5518	1
65.9729	24
66.975	144
67.9816	13
68.9702	205
69.1563	2
69.2454	2
69.9758	5
70.0878	2
70.9642	34
71.4437	1
71.9941	3
72.928	7
73.0811	1
73.9338	30
74.9531	41
75.331	2
75.4723	3
75.5764	1
75.958	31
76.0966	3
76.1932	2
76.275	1
76.457	1
76.9502	274
77.1914	1
77.9532	49
78.9648	237
79.9477	15
80.9653	226
81.3076	2
81.9209	10
82.9619	252
83.8156	2
83.9557	9
84.5437	3
84.9582	105
85.9348	21
86.8968	16
87.7841	2
87.9403	24
88.0421	4
88.6101	2
88.9399	53
89.2656	2
89.5677	2
89.9321	15
90.1453	3
90.398	1
90.5731	2
90.9589	379
91.6256	1
91.9677	35
92.1751	2
92.9641	183
93.6993	1
93.9784	17
94.1936	1
94.6007	2
94.9639	371
95.3336	3
95.5281	1
95.9905	23
96.4809	2
96.6897	5
96.973	160
97.2997	1
97.9589	9
98.8186	6
98.955	16
99.8499	3
99.9594	10
100.0822	2
100.6002	2
100.9572	15
101.0897	4
101.4779	3
101.6814	3
101.9658	43
102.3199	3
102.5312	1
102.9688	108
103.2495	5
103.4942	2
103.9693	38
104.3947	3
104.659	1
104.9838	379
105.3668	2
105.9742	41
106.3139	1
106.6212	2
106.976	160
107.2039	3
107.4734	7
107.6351	1
107.9982	32
108.9954	132
109.9787	14
110.9765	23
111.9838	6
112.4234	3
112.736	2
112.8467	9
112.9895	23
113.2354	3
113.3546	1
113.5774	3
113.6754	2
113.9518	14
114.3845	6
114.5865	2
114.9589	270
115.2289	5
115.3271	1
115.9528	76
116.1927	3
116.4095	2
116.5351	3
116.6762	2
116.9682	146
117.2754	1
117.4899	3
117.9678	36
118.1489	2
118.487	1
118.6202	1
118.9735	325
119.4331	5
119.9729	28
120.2827	3
120.3576	1
120.4735	1
120.9686	318
121.5645	1
121.9703	48
122.2158	2
122.9546	111
123.6392	2
123.8989	10
124.9442	999
125.3244	2
125.6491	5
125.9608	23
126.3015	1
126.5379	4
126.9439	132
127.2503	4
127.3607	1
127.5034	6
127.9396	262
128.2081	4
128.3787	2
128.9517	277
129.3334	4
129.9494	89
130.4048	3
130.5599	3
130.9576	157
131.3838	1
131.4816	1
131.9459	41
132.2112	1
132.3343	2
132.4322	2
132.9646	199
133.215	3
133.4383	1
133.537	4
133.6351	2
133.7544	2
133.9646	29
134.153	3
134.5371	2
134.9507	137
135.2907	3
135.3531	1
135.4846	5
135.7797	6
135.9738	50
136.1712	3
136.9469	80
137.1539	4
137.56	3
137.8972	11
138.0412	3
138.9323	87
139.218	2
139.9313	35
140.0703	11
140.2434	4
140.5154	8
140.9461	252
141.2558	4
141.4352	1
141.958	193
142.2701	4
142.9624	221
143.3305	1
143.4908	3
143.9785	46
144.3826	4
144.9488	336
145.2222	2
145.5596	1
145.9402	33
146.2872	1
146.9434	106
147.3932	2
147.7435	3
147.9652	25
148.3096	3
148.4424	3
148.9603	80
149.1843	2
149.3814	2
149.9457	37
150.1267	4
150.5522	3
150.9739	53
151.295	6
151.9504	183
152.2502	5
152.4363	7
152.9522	197
153.2767	2
153.4332	3
153.6812	5
153.9685	78
154.2031	1
154.4004	3
154.4689	2
154.9641	216
155.317	2
155.5193	4
155.9742	103
156.269	2
156.519	7
156.99	216
157.2238	5
157.3476	4
157.9897	48
158.2176	5
158.4647	3
158.9977	103
159.2382	3
159.4568	1
159.6244	2
159.7873	4
159.9945	23
160.9852	89
161.2192	3
161.4492	3
161.7652	6
161.9946	10
162.1824	4
162.5041	4
163.0096	206
163.4874	7
163.7287	12
164.0029	36
164.347	6
164.9814	337
165.4133	4
165.9797	114
166.4559	4
167.0022	216
167.6043	2
168.0132	88
168.3495	4
168.5307	3
168.6117	2
169.0175	195
170.0081	66
170.2191	3
170.3463	2
170.5924	3
171.0208	94
171.2739	4
171.4975	2
171.6964	2
172.0188	44
172.2288	3
172.3167	1
172.5212	5
172.6585	3
173.0169	103
173.339	7
173.4283	3
173.5725	1
173.9944	20
174.3202	1
174.5188	5
175.0022	63
175.4052	6
175.9997	54
176.2392	6
176.3728	4
176.5242	4
176.6564	2
176.9911	75
177.2748	5
177.5077	1
177.9907	205
178.3553	6
178.4436	3
179.0028	274
179.9956	138
180.3041	2
181.0181	675
181.3461	4
181.5368	7
182.0143	78
182.4076	5
182.5887	4
183.0029	137
183.3224	5
183.6642	3
183.9936	28
184.3701	4
184.4933	1
185.0091	61
185.5196	3
185.6082	2
186.008	33
186.5354	8
186.6429	2
186.9798	45
187.9641	32
188.2826	6
188.9774	127
189.2537	2
189.4322	4
189.6072	5
189.9885	62
190.4791	5
190.9878	167
191.2882	3
191.9947	129
192.2354	4
192.5046	2
192.9959	245
193.5131	6
194.0026	115
194.2791	4
194.4017	3
194.6065	4
195.0183	195
196.0039	126
196.6204	4
196.9922	176
197.3306	4
197.4492	4
197.5706	3
197.69	3
197.9999	34
198.6122	2
198.9935	49
199.3651	4
199.4845	5
199.9779	33
200.2301	5
200.516	8
200.9607	90
201.1991	4
201.3474	6
201.4991	6
201.9713	122
202.2638	3
202.4289	3
202.9734	154
203.3907	1
203.5356	4
203.9817	54
204.3088	6
204.409	3
204.5638	5
204.9856	151
205.3675	6
205.521	3
206.0013	121
206.2894	4
206.403	2
207.0062	192
207.2686	6
207.416	1
208.004	70
208.2476	5
208.395	3
208.56	3
209.015	138
209.364	4
209.5284	4
210.0082	52
210.349	1
210.4712	1
211.0251	80
211.2943	1
211.397	2
211.5629	6
211.7936	5
212.0636	21
212.3597	5
212.461	3
212.6369	2
213.0098	52
213.437	7
213.9965	22
214.1894	4
214.3457	5
214.4746	5
214.9908	165
215.5064	7
216.0173	82
216.3746	3
216.6128	2
217.0062	131
217.3509	5
217.5216	3
217.7367	10
218.0301	69
218.4964	10
218.6396	2
219.0185	224
219.437	9
219.646	4
220.0307	67
220.4268	1
220.6097	3
221.0236	138
221.3817	6
221.6756	1
222.0268	38
222.4734	2
222.677	2
223.0467	107
223.2935	4
223.6414	5
224.0268	31
224.5694	1
224.7462	3
225.0137	35
225.3505	4
225.6209	3
226.0123	57
226.4767	7
227.0305	54
227.4916	2
228.03	60
228.2695	10
228.4942	7
229.0335	107
229.4588	3
229.5524	1
230.0452	70
230.3204	3
230.5211	1
230.6523	3
231.0496	134
231.5462	3
232.055	79
232.346	8
232.4362	5
232.6548	4
233.0716	148
233.3506	4
233.6255	6
234.075	291
234.3954	5
234.5845	2
235.0747	100
235.4786	4
236.0477	35
236.5595	4
236.6821	2
237.0813	73
237.3734	5
237.4947	2
238.0394	13
238.3629	3
238.5999	13
239.0384	69
239.4216	5
239.9767	28
240.3494	3
240.4459	2
241.0537	54
241.2888	6
241.4422	3
241.6248	4
242.0332	51
242.4219	7
242.5874	4
243.0586	87
243.3294	2
243.6286	7
244.0459	57
244.3382	5
244.5799	3
245.0457	135
245.4448	5
245.6091	2
246.063	64
246.4486	2
247.0536	130
247.4892	8
247.5974	5
247.7056	1
248.0658	47
248.3592	6
248.4496	2
249.0692	90
249.4382	2
249.5707	5
249.6961	3
250.053	45
250.1841	15
250.4314	2
250.559	4
250.6929	4
251.0678	49
251.3309	5
251.4841	4
251.6909	7
252.0352	37
252.3575	4
252.993	56
253.438	9
253.6228	5
254.0338	23
254.2164	10
254.4348	4
254.5803	4
255.0257	65
255.4497	3
255.6217	3
256.0415	47
256.532	2
257.0548	64
257.4462	2
257.5669	3
258.0541	34
258.5257	4
259.0653	100
259.3519	3
259.5427	6
260.076	46
260.249	12
260.4814	8
261.0663	103
261.5948	6
262.0639	33
262.428	6
262.609	6
263.0562	54
263.4268	5
263.7052	6
264.0501	32
264.4309	6
264.5068	3
264.6722	7
265.0473	56
265.4511	4
266.0197	25
266.3262	5
266.5834	2
267.0447	49
267.6787	14
268.0578	31
268.596	5
269.0483	61
269.5121	4
270.0706	36
270.6207	2
270.7254	5
271.084	64
271.5681	2
272.0653	26
272.3731	6
272.6688	4
273.0728	78
273.3563	3
273.5171	3
273.8099	9
274.0971	39
274.2988	7
274.6298	4
275.1123	99
275.5805	8
276.0445	30
276.1846	18
276.5718	27
276.7097	8
277.0704	61
277.5058	2
277.7473	8
278.0527	15
278.2065	8
278.6593	3
279.0554	29
279.3879	3
279.5694	3
280.002	28
280.1519	14
280.3492	6
280.5028	4
280.6829	5
281.0532	33
281.3224	4
281.6834	3
282.043	28
282.3029	1
282.4766	3
282.608	2
283.0783	46
283.484	5
283.6995	1
283.9336	15
284.0909	20
284.287	3
284.4781	3
284.6548	3
285.0643	68
285.2338	24
285.4709	2
285.6506	3
285.828	3
286.0846	35
286.4102	5
286.5388	3
286.6595	6
287.0707	74
287.3575	4
287.6213	3
288.0894	35
288.3576	1
288.6639	8
289.0954	71
289.5054	2
289.7535	12
290.0801	23
290.3341	5
290.6924	5
291.0536	27
291.3443	3
291.5846	2
292.0668	16
292.5009	7
293.0638	31
293.4461	1
293.6866	3
293.9897	10
294.1762	12
294.8042	8
295.0685	26
295.2465	13
295.4741	2
295.5836	3
295.8336	7
296.0891	22
296.2935	5
296.5087	6
296.5864	3
297.0651	48
297.5482	2
298.1328	20
298.3661	5
298.5786	3
299.0791	38
299.3268	4
299.7093	1
300.0738	14
300.2179	7
300.7344	9
301.1048	62
301.3512	7
301.4276	3
301.584	2
301.7303	5
302.0928	27
303.0969	205
303.6476	7
303.776	3
303.931	4
304.1149	13
304.306	2
304.6398	4
304.756	3
305.0235	23
305.1714	20
305.6856	3
305.8559	13
306.0557	17
306.1848	9
306.6299	3
307.0506	26
307.3046	8
307.4677	2
307.5694	2
307.687	5
307.8292	7
308.0789	19
308.3553	3
309.0396	42
309.2237	7
309.4236	1
309.7362	3
309.9218	5
310.1398	15
310.5514	1
310.7312	2
311.0605	24
311.2216	11
312.0724	16
312.2761	3
312.3765	3
312.5087	3
313.0585	29
313.6596	2
314.0564	19
314.2045	7
314.4625	3
314.5962	4
314.7805	4
315.0776	35
315.4766	6
315.6414	5
316.0115	16
316.42	5
316.54	3
316.6904	5
317.0802	85
317.4114	8
317.7014	5
318.1165	36
318.4912	3
318.6286	3
318.8376	9
319.0916	34
319.5285	2
319.7571	3
320.0415	11
320.391	3
320.6334	1
320.9923	12
321.1436	10
321.3166	6
321.8818	7
322.0997	7
322.6788	1
322.8779	13
323.1451	27
323.46	3
323.8633	6
324.0755	12
324.4441	3
324.8453	3
325.1256	20
325.5052	1
326.0572	10
326.3549	4
326.5954	2
326.8063	5
327.1193	25
327.8251	4
328.1019	29
328.3077	7
328.5817	1
328.765	8
329.0912	21
329.4696	2
329.7762	3
330.0561	10
331.0821	20
331.557	3
331.6927	3
331.8159	1
332.093	12
332.6768	4
333.1346	23
333.5749	3
333.6823	3
334.0196	13
334.1901	4
334.5761	3
335.1175	27
335.3228	7
335.4433	4
335.7206	2
335.9455	7
336.1763	10
336.3237	4
336.675	3
337.1185	15
337.4721	3
337.6841	3
337.9055	7
338.1117	11
338.6323	3
339.1544	17
339.3229	7
339.4951	3
340.1117	11
340.4182	3
340.6201	3
340.9261	8
341.1407	16
341.649	5
342.0987	13
342.3358	2
342.5324	3
343.0502	19
343.2954	1
343.4492	2
343.7923	1
344.1014	8
344.4213	3
344.697	3
345.0707	8
345.2746	5
345.8442	6
346.1447	4
346.361	3
346.6839	1
346.9518	8
347.1927	11
347.3495	7
347.6196	7
348.0152	17
348.1648	5
348.2657	5
348.5655	2
348.6766	2
349.0825	16
349.256	6
349.4702	9
349.8471	5
350.0076	8
350.1667	7
350.593	1
351.1145	17
351.4835	2
351.8198	3
352.0552	8
352.2157	6
352.5041	3
352.6538	3
353.0018	21
353.1725	14
353.4051	2
353.5751	1
353.7531	2
354.067	12
354.4828	3
354.5699	4
355.0816	22
355.2859	10
355.8187	3
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356.2359	6
356.4591	2
356.7135	2
357.0974	26
357.253	16
357.5584	4
357.8921	3
358.0317	3
358.1917	11
358.327	2
358.4899	4
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359.2026	6
359.5226	1
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361.0989	13
361.4802	2
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362.5672	3
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363.236	20
363.4412	3
363.9616	2
364.1334	6
364.3379	4
364.4587	3
364.7899	3
364.9755	10
365.1539	11
365.2704	9
365.4713	3
365.5994	2
365.7523	2
366.2	7
366.6726	3
367.084	15
367.5995	4
367.7751	2
368.0147	7
368.1137	3
368.2769	5
369.1208	19
369.3158	2
369.4191	1
369.7245	1
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374.3857	4
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375.2017	11
375.3852	5
375.9042	3
376.21	3
376.341	3
376.4998	2
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377.1434	17
377.4966	6
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378.6195	3
378.7113	2
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380.0056	4
380.1397	2
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380.3779	3
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381.051	12
381.2274	10
381.3337	5
381.7716	1
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382.0827	7
382.1855	7
382.2984	7
382.4718	4
382.6773	4
382.8763	7
383.0235	8
383.1364	5
383.3046	3
383.924	3
384.1147	4
384.3862	5
384.5696	1
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385.3704	4
385.5859	2
385.9514	4
386.0526	3
386.1537	3
386.7879	2
387.0624	7
387.2299	4
387.5438	3
387.9414	3
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388.5385	3
388.7986	2
389.0841	16
389.2501	11
389.3499	3
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390.1432	2
390.3981	2
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390.9161	5
391.1514	10
391.3416	3
391.6272	4
392.0294	3
392.5555	2
393.0612	10
393.2521	10
393.849	4
394.1092	5
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395.1587	10
395.357	3
395.6333	3
395.7623	3
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396.0998	7
396.2135	3
396.355	3
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397.3071	4
397.862	4
398.1632	5
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398.5292	3
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399.0908	13
399.2527	10
399.3868	6
399.5699	2
400.1534	33
400.3591	9
400.4597	3
401.0294	9
401.1921	7
401.3518	1
401.702	7
401.842	3
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416.2985	3
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417.2174	17
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418.7615	4
419.0518	4
419.2598	7
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420.1293	3
420.4131	5
420.7137	3
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421.2975	6
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422.0899	1
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423.0495	8
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424.3515	4
424.5508	3
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429.495	3
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433.2786	12
433.3648	5
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434.2421	4
434.4851	3
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436.2603	4
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438.2321	3
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439.9985	1
440.1832	2
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441.8754	4
442.1559	5
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443.6482	4
443.806	3
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445.0998	6
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445.7742	3
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447.2078	3
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448.0446	4
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449.0992	6
449.2819	3
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450.276	5
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460.2084	11
460.9415	5
461.1193	13
461.3578	7
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461.6322	3
461.731	3
461.8349	1
462.1035	4
462.3296	3
462.6764	2
463.0584	9
463.2457	2
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464.1283	5
465.2203	12
465.5482	3
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465.9333	3
466.0906	5
466.4266	4
466.6133	4
466.7143	5
466.7926	1
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467.4713	5
467.6411	3
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468.2414	6
468.4823	2
468.7686	3
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469.2313	6
469.355	3
469.9726	6
470.2181	9
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470.5244	3
471.0271	1
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471.3114	2
471.4905	6
471.6118	4
472.2579	5
473.1431	8
473.2491	7
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473.8806	2
474.127	3
474.2914	8
474.3748	3
474.9618	3
475.206	8
475.5503	3
475.7704	2
475.8734	2
475.9963	3
476.1995	9
476.3999	7
476.6236	4
476.8298	3
477.2744	12
477.3687	5
477.6231	1
477.8578	4
478.1123	6
478.2805	9
478.6213	4
478.7566	2
479.0483	3
479.2633	5
479.3877	1
479.9932	3
480.1746	11
480.4664	6
481.1707	6
481.5562	3
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482.6198	5
482.9189	3
483.2628	8
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483.9973	2
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484.6008	4
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485.1064	7
485.2922	6
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485.8644	3
486.1081	11
486.3203	5
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487.8167	4
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489.718	2
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493.7895	4
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495.4647	10
495.6053	4
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496.1757	5
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496.6121	4
496.7688	4
496.9387	6
497.1437	6
497.652	8
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498.0413	4
498.2358	8
498.3403	4
498.5078	5
498.6942	14
498.8419	11
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499.4006	3
499.5652	6
499.6814	4
499.9988	6
500.148	3
500.3944	6
500.7235	8
500.9788	8
501.2011	9
501.5441	11
501.8323	5
502.1095	13
502.2682	11
502.4349	3
502.6207	6
502.8658	7
503.1671	9
503.467	3
503.7186	9
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504.1283	8
504.3053	11
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504.9512	5
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505.4823	11
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509.096	6
509.418	9
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512.0833	6
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512.8804	4
512.9748	3
513.1154	8
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514.3312	11
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516.6094	63
517.0794	52
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518.48	25
518.7283	21
519.2137	44
519.5843	19
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522.0222	32
522.6345	38
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523.4899	28
523.7493	18
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524.1331	19
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524.8179	15
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525.7584	7
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526.2847	8
526.6093	10
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526.9938	8
527.2043	16
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527.8717	4
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528.4675	7
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528.8155	9
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530.7375	9
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532.05	10
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533.5264	17
534.3718	27
534.7689	17
535.2458	29
535.4901	14
535.8243	17
536.2383	20
536.5828	17
537.2484	136
537.6544	19
538.2446	20
538.764	19
539.4399	25
539.805	24
540.0859	20
540.4422	13
540.7722	13
541.2945	18
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542.0591	9
542.4095	10
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542.9356	9
543.1339	9
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543.9139	7
544.0991	4
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544.7159	3
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549.9159	5
550.197	6
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550.5659	7
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551.6808	22
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555.4155	3
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598.7067	9
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605.049	15
605.5479	27
606.3386	24
606.7095	25
612.3157	999
613.1023	557
613.7185	275
614.4547	121
615.3461	57
615.9257	31
616.288	29
616.5917	19
616.8274	12
617.3807	16
617.5916	6
617.8367	16
618.1398	8
618.3469	6
618.6554	7
618.9229	7
619.0458	3
619.2585	8
619.434	7
619.5875	7
619.7439	12
619.9238	2
620.1526	4
620.5123	7
620.7967	5
621.0262	3
621.291	2
621.7004	2
622.2012	3

NAME: Cyclopyrroxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 612.35
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C4)(O1)CC(C(C4(C)O)1C=Cc(c2)c(oc(=CC(=CC=CC=CC=C(C#CC(=C3C)C(C)(C)CC(C3)OC(C)=O)C)C)2)=O)(C)C
INCHI: InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-32(43-29(4)40)23-36(34,5)6)14-12-10-11-13-15-27(2)20-31-22-30(35(41)44-31)18-19-39-37(7,8)24-33(45-39)25-38(39,9)42/h10-15,18-20,22,32-33,42H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t32-,33+,38-,39-/m1/s1
INCHIKEY: InChIKey=GRBTZPLUNSWVPO-YOZNXODWSA-N
COLLISIONENERGY: 3
FORMULA: C39H48O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000096;
Comment: PrecursorMz=612.35, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1830
0.1743	1
0.2047	1
5.7623	1
7.475	1
8.6955	2
10.7233	1
12.9881	1
13.9861	2
14.9943	7
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394.3118	2
394.4583	3
395.0559	10
395.1755	11
395.2746	6
395.3949	6
395.5443	2
395.728	2
396.1866	6
396.5226	2
396.6466	2
396.8755	3
397.1314	9
397.3378	5
397.5587	1
397.975	4
398.266	10
398.492	2
398.7845	1
399.1761	11
399.3365	9
399.4977	2
399.6764	1
399.8536	2
400.0936	2
400.2467	6
400.3817	2
400.7311	1
400.9317	1
401.1053	7
401.2125	4
401.3898	3
402.0346	3
402.2666	4
402.4126	3
402.8955	2
403.1903	5
403.4172	2
403.5486	2
403.6682	2
404.2075	3
404.314	2
404.4899	2
405.2175	10
405.4284	4
405.7101	1
406.1926	23
406.4583	2
407.1999	17
407.443	4
407.7679	1
408.0387	2
408.2191	5
408.468	3
408.6308	2
409.1996	19
409.4354	3
409.6085	1
409.9042	3
410.1379	7
410.3906	4
410.8535	3
411.2589	16
411.5174	3
411.849	1
412.1339	2
412.3099	2
412.4187	1
412.5429	1
412.781	2
413.1075	4
413.342	4
413.4852	2
413.654	1
414.0441	3
414.1712	2
414.3633	4
414.6022	2
414.8287	1
415.1597	8
415.3234	5
415.5725	1
416.1964	4
416.4458	2
416.6894	1
416.8396	1
417.1707	25
417.3655	8
417.8148	4
418.1787	3
418.3654	6
418.4479	2
418.5485	2
418.7615	2
418.9665	1
419.1416	4
419.3217	5
419.4122	2
419.6486	2
420.0681	3
420.3263	4
420.4766	2
420.8874	1
421.2376	5
421.4536	2
422.1402	4
422.2723	3
422.3993	4
422.4861	2
422.5803	2
422.8152	1
423.0677	8
423.2779	8
423.4064	3
423.6669	2
424.1946	8
424.3932	5
424.6041	1
425.2202	19
425.4348	9
425.7063	1
426.0305	6
426.2932	15
426.5327	3
426.9233	4
427.227	8
427.3504	4
427.5578	1
427.9491	1
428.0981	2
428.4077	1
428.7188	1
428.8575	1
429.2139	10
429.4154	5
429.5345	1
429.8207	2
430.1947	7
430.3553	7
430.7023	2
431.1931	20
431.4385	5
431.8863	1
432.1237	5
432.3311	4
432.4436	2
432.7468	1
433.1179	4
433.3678	6
433.5363	4
433.7006	1
433.8356	2
434.0757	2
434.5975	1
434.7019	1
435.1938	9
435.3807	5
436.034	2
436.3442	6
436.572	1
436.7173	1
436.8749	3
437.1903	4
437.3057	8
437.4152	3
437.5386	2
437.6488	1
437.8343	2
437.9803	3
438.2716	13
438.5534	1
438.7287	1
439.2559	12
439.4932	2
439.9605	3
440.0993	5
440.2877	6
440.8281	1
441.1706	6
441.4759	2
441.5701	2
441.7432	2
442.0821	4
442.3304	6
442.5298	1
442.6292	1
442.8162	2
443.1332	5
443.3969	3
443.7154	2
444.012	6
444.245	9
444.4006	2
445.1678	5
445.3446	2
445.4556	3
445.7121	2
446.2805	3
446.5056	1
447.1399	5
447.3328	4
447.4453	2
447.8392	1
448.0702	3
448.277	5
449.2549	6
450.1298	4
450.4185	3
450.6203	3
450.7745	2
451.1714	8
451.4982	4
451.9252	3
452.1862	5
452.4347	2
452.7001	1
453.0847	7
453.3552	5
454.0996	2
454.3204	2
454.5252	2
454.7862	2
454.8813	1
455.1899	5
455.3011	2
455.4195	2
455.7457	2
456.1911	4
456.3176	3
456.4968	1
456.8047	2
457.2457	9
457.4469	4
457.6707	1
458.2091	6
458.3861	3
458.934	6
459.1761	22
459.3466	10
459.5134	2
459.6312	2
460.0453	3
460.1638	4
460.3452	7
461.0564	5
461.2466	4
461.4091	3
461.5071	1
461.6629	1
461.9103	2
462.0778	3
462.2469	4
462.5915	2
463.0182	5
463.3116	4
463.4711	1
463.7214	3
463.8136	2
464.0859	3
464.2015	1
464.3501	3
464.4416	3
464.7036	1
464.9759	1
465.1061	6
465.2635	7
465.5109	4
465.9501	3
466.0467	2
466.1726	4
466.3322	1
466.4896	1
467.024	4
467.2794	7
468.0452	2
468.2714	10
468.434	5
468.7239	1
468.9348	3
469.2261	11
469.4911	3
469.7417	4
470.2174	10
470.4937	1
470.7809	1
471.1492	4
471.3611	3
471.7178	2
472.0284	1
472.1921	5
472.4099	4
472.6767	1
472.8572	2
473.1036	2
473.2878	4
473.4106	2
473.578	1
473.7943	1
473.9881	3
474.2388	2
474.3967	1
474.9991	1
475.3047	5
475.4523	3
475.6168	3
475.8559	4
476.0899	2
476.3077	4
476.386	1
476.9914	1
477.2414	7
477.4016	5
477.7774	2
478.2081	4
478.4246	2
478.7719	1
479.248	7
479.6093	3
479.8148	2
479.9303	1
480.0298	1
480.1914	4
480.3699	3
480.5966	4
481.1824	7
481.3843	4
481.5372	2
482.0119	2
482.2994	2
482.5437	2
482.6681	3
482.791	1
482.9863	3
483.2416	8
483.6066	1
483.7968	1
484.1494	6
484.505	4
484.8701	2
485.2769	11
485.7371	1
486.1673	15
486.3824	6
486.4805	4
486.711	3
486.8361	2
487.2217	3
487.4069	3
487.4757	1
488.0509	3
488.2594	2
488.4248	1
488.6239	2
488.7446	2
488.8947	3
489.0579	3
489.1472	2
489.2752	4
489.4216	2
489.5402	1
489.6756	2
489.7546	1
490.163	3
490.3167	2
490.5253	1
490.6293	1
491.0026	1
491.2068	3
491.5223	5
491.717	2
492.1723	5
492.3875	4
492.5779	1
492.7118	2
493.288	7
493.5215	3
493.8297	2
493.9981	2
494.3144	7
494.5568	1
494.7896	2
495.2436	14
495.4266	5
495.6338	1
496.3126	7
496.9197	2
497.1181	2
497.4748	4
497.701	3
497.9726	4
498.2263	6
498.6233	1
498.8617	1
499.2602	3
499.481	7
499.9871	2
500.1451	4
500.3286	4
500.5019	1
500.6745	2
500.8208	2
501.1638	6
501.5112	2
501.792	7
502.0765	4
502.2375	3
502.6031	3
502.718	2
502.955	2
503.219	1
503.3543	2
503.527	2
503.8349	2
503.99	3
504.3126	7
504.6506	5
504.8978	2
505.1049	3
505.3104	4
505.4743	3
505.7742	3
506.0639	3
506.2044	2
506.4159	3
506.6039	1
506.7085	1
507.3348	8
507.6684	2
507.9626	3
508.3226	7
509.295	31
509.7144	4
510.1893	5
510.3401	5
510.512	3
510.6386	1
510.8267	3
510.9255	1
511.369	12
511.702	5
511.8586	2
512.3015	5
512.4852	4
512.6059	2
512.7743	1
512.8994	2
513.1476	9
513.3269	5
513.5253	6
513.6439	2
513.8012	2
513.889	1
514.034	3
514.2646	2
514.452	5
514.665	2
515.1159	1
515.367	4
515.564	3
515.7762	8
515.9329	5
516.2894	12
516.7067	12
517.2954	29
517.5502	16
517.7515	7
518.1931	5
518.7019	8
519.1603	9
519.3815	6
519.5638	7
519.6553	4
519.9673	5
520.2529	9
520.4506	14
520.589	5
521.0203	8
522.2726	19
523.1303	21
523.4702	15
523.761	11
523.9214	7
524.4062	11
524.5513	8
524.8589	9
524.9703	6
525.1481	9
525.3499	7
525.5428	7
525.7241	6
525.9456	6
526.3373	11
526.5837	6
526.8797	7
527.1422	2
527.33	8
527.5303	7
527.7708	3
527.9112	4
528.2057	11
528.314	7
528.4785	4
528.67	5
528.7687	2
528.928	1
529.1276	2
529.2329	2
529.5239	7
529.79	2
530.0306	5
530.3742	3
530.6125	6
530.7639	1
531.0198	2
531.1441	2
531.3503	2
531.5587	5
531.7429	4
532.1202	12
532.4442	6
532.6782	5
532.7703	2
532.9729	7
533.2325	10
533.5864	7
533.8263	4
534.0076	7
534.2073	10
534.3923	12
534.6139	10
534.9898	10
535.1873	5
535.3804	14
535.5237	6
535.6473	9
536.3114	17
537.3223	94
538.3127	19
538.8957	10
539.2629	13
540.1752	14
540.7063	7
540.9528	15
541.2762	13
541.4811	7
541.8491	8
542.2296	12
542.7402	11
542.9795	2
543.2268	6
543.5363	3
543.69	4
543.8781	5
544.0873	7
544.492	3
544.6472	3
544.8718	4
545.0108	3
545.3394	2
545.6087	2
546.0698	2
546.5601	3
546.8463	2
547.1558	2
547.3088	1
547.5261	1
547.701	1
547.9133	1
548.4981	2
548.7535	1
549.1115	3
549.4203	2
549.6758	2
549.9283	3
550.1267	5
550.3441	7
550.5564	2
550.7314	4
551.3119	51
552.3339	258
552.746	12
553.3266	76
553.8347	5
554.1934	9
554.3992	8
554.528	7
554.6708	4
555.1196	4
555.5121	7
555.8431	2
556.0811	2
556.3644	3
556.7298	2
557.1018	2
557.2769	1
557.3911	3
557.5214	2
557.755	2
557.9081	2
558.0963	2
558.223	1
558.4398	2
558.7144	1
559.2205	2
559.3456	1
559.5134	2
559.7719	3
559.9265	1
560.1469	1
560.4501	2
561.0324	4
561.1371	1
561.2477	2
561.4396	2
561.9011	2
562.0498	2
562.6812	4
563.0482	2
563.2335	2
563.4188	2
563.5016	1
563.7866	2
564.0173	2
564.3763	1
564.6268	1
565.1037	4
565.3513	2
565.4568	1
565.9719	2
566.2546	4
566.506	2
566.7228	3
566.8181	3
567.3331	13
567.8761	7
568.3597	21
568.6747	7
568.8447	2
568.9503	4
569.335	50
569.6412	10
570.345	19
570.9738	1
571.1193	2
571.2802	3
571.3957	1
571.5901	2
571.8439	1
572.2673	2
572.3799	1
572.883	1
572.9897	3
573.329	2
573.6267	1
573.7678	2
574.0077	1
574.1313	1
574.4545	1
574.8436	1
575.3058	2
575.4667	4
575.7037	2
576.209	1
576.3729	2
576.5609	2
576.8278	1
577.097	1
577.2952	2
577.4539	2
577.6375	5
577.8306	2
578.0032	2
578.4692	2
578.6352	3
578.7281	1
578.9051	2
579.3608	7
579.6381	4
579.8678	5
580.1479	2
580.3016	2
580.6666	1
580.9819	3
581.1436	2
581.3564	2
581.5847	3
581.7128	2
581.8276	1
582.0215	3
582.1971	4
582.3544	2
582.6082	4
582.7802	2
582.9638	1
583.1401	9
583.4269	14
583.642	5
583.8908	1
584.4703	21
584.7659	11
585.082	6
585.2832	5
585.4398	4
585.5496	2
586.1525	4
586.691	2
587.0547	3
587.2823	2
587.4843	4
587.608	4
587.979	4
588.2886	6
588.5081	5
588.773	7
589.2575	6
589.682	8
589.8964	4
590.0494	2
590.4051	7
590.6188	9
591.1802	7
591.5461	10
591.8865	8
592.2379	13
592.6726	13
592.9296	5
593.2245	19
593.5912	13
594.4368	87
594.7557	29
595.0366	14
595.3912	21
596.5619	16
596.741	17
597.397	198
598.2197	15
598.4485	14
598.6621	12
599.0007	10
599.3115	8
599.6772	8
599.931	5
600.4671	11
600.6967	8
600.8467	7
601.0756	11
601.2841	8
601.6329	12
601.8538	14
602.0462	9
602.3015	9
602.4872	8
602.951	15
603.4572	14
604.1411	13
604.6451	17
606.1835	22
612.3654	999
613.1784	461
614.0969	199
614.9158	102
615.6542	52
616.4505	29
617.3441	18
617.8945	10
618.2678	9
618.5713	9
618.7701	10
619.0633	8
619.4142	7
619.6409	3
619.9289	4
620.119	3
620.3018	4
620.3792	2
620.5942	2
620.7119	2
620.9349	3
621.0584	2
621.1776	1
621.3414	3
621.5139	2
621.6594	3
622.1932	1
622.3752	1
622.5427	1

NAME: Pyrrhoxanthinol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 570.33
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C12C)C(CC(C)(C)C(C=Cc(c(=O)3)cc(=CC(C)=CC=CC=CC=C(C)C#CC(C4(C)C)=C(C)CC(C4)O)o3)(O2)1)O
INCHI: InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1
INCHIKEY: InChIKey=JPHOIGCQEIPBBI-RHYXJIAFSA-N
COLLISIONENERGY: 3
FORMULA: C37H46O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000097; CAS 54369-11-8;
Comment: PrecursorMz=570.33, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 585
15.0251	2
22.987	1
26.016	2
27.0238	15
28.0266	1
29.0333	19
31.0146	3
35.1586	1
37.0148	3
38.0138	6
39.0267	48
40.0368	6
41.0432	96
42.0313	4
43.0226	318
44.0264	3
45.0331	5
49.002	1
50.0129	14
51.0232	34
51.5439	1
52.0314	11
53.0398	46
53.7053	1
54.0446	3
55.0501	89
56.0701	4
57.0699	52
57.4472	1
58.0168	1
59.0539	10
60.9906	4
62.0126	9
63.0268	37
64.0312	7
65.0433	48
66.0451	9
67.0484	66
68.0532	5
69.0508	112
70.0423	6
71.0458	41
72.0918	1
73.0338	1
74.0205	13
75.035	16
76.0318	9
77.0403	111
77.4135	2
77.6084	1
78.0456	28
79.0478	88
79.6767	1
80.0566	11
81.062	63
82.0477	5
83.0662	101
84.0408	2
85.0698	72
86.0317	7
87.0455	42
88.0326	5
89.0476	25
90.0574	10
91.0658	218
91.4903	1
92.0738	15
93.0752	77
94.0888	10
94.5638	1
95.0755	89
95.5216	1
96.0695	7
97.0733	15
98.0427	10
99.0493	9
100.0474	3
101.033	9
102.0534	22
103.0691	58
104.0788	24
105.0851	217
106.0866	14
107.0864	93
108.0747	13
109.0846	58
110.0656	7
111.0695	19
112.0096	1
113.0608	11
113.5221	1
114.1056	9
115.0556	181
115.501	1
116.0607	44
117.0606	96
118.07	22
118.5996	2
119.0702	150
119.5195	1
120.065	14
121.0693	111
121.5808	1
122.0696	18
123.0591	39
123.6195	1
124.0703	4
125.0665	46
126.0381	17
126.6007	2
127.0559	74
128.0451	202
129.0532	181
130.0625	54
131.0608	108
132.0397	24
133.0569	87
134.0504	15
134.5442	1
135.0479	50
136.0443	13
136.5643	1
137.0473	27
137.5955	1
138.0515	5
138.5505	2
139.036	49
140.0479	16
141.047	170
142.0582	102
143.0622	155
144.0658	42
145.0606	150
145.5842	1
146.076	22
147.0658	67
148.0636	11
148.4686	1
149.047	58
150.0662	21
151.0724	40
152.0655	112
153.0665	128
154.0782	57
155.0796	168
156.0903	65
157.1005	124
158.0848	37
159.0981	70
160.084	13
161.082	43
161.4747	1
162.0949	11
163.0833	51
163.5869	4
164.1091	22
165.0891	218
166.0896	75
167.1207	142
168.1204	52
169.1213	141
170.1231	37
171.1113	90
172.113	31
173.1013	64
173.5658	1
174.093	13
175.0983	37
176.0601	29
177.0938	46
178.0868	150
179.0962	207
180.0948	68
181.0955	142
182.1026	49
183.106	105
183.4892	4
184.0957	24
185.096	70
186.087	17
187.0771	35
187.5473	3
188.0836	16
189.0605	106
190.0839	41
191.0807	131
192.0866	96
193.0888	157
194.0916	68
195.0963	132
196.1002	40
197.096	90
198.0908	21
199.0891	51
200.0619	25
201.0988	51
202.0755	114
203.0802	110
204.081	36
205.0911	111
206.0944	57
207.1054	115
208.1111	69
209.1043	104
210.1052	22
210.4273	3
211.1095	68
212.0866	12
213.0962	50
214.1323	24
215.105	117
216.1101	45
217.1113	101
218.1261	53
219.1383	115
220.1321	53
221.1438	85
221.5229	5
222.1355	32
223.1407	64
224.0997	18
225.1437	41
226.1107	40
227.1234	54
228.1103	45
229.1333	105
230.1494	41
231.1439	84
232.1447	44
233.1503	99
234.1635	45
235.1552	97
236.1472	29
237.1601	56
238.1441	17
239.1314	71
240.1454	25
241.148	60
242.1422	31
243.1396	83
244.1639	39
245.1547	83
246.1678	35
247.1623	72
248.1409	18
249.158	58
250.1651	30
251.18	55
252.1599	40
253.1651	59
254.1529	26
255.1569	51
256.158	24
257.1697	60
257.616	2
258.1891	26
259.1616	70
260.1713	29
261.1798	67
262.1827	21
263.1609	47
264.1437	12
265.1593	44
266.1515	28
267.178	51
268.1856	23
269.1743	49
270.2017	20
271.1835	54
272.1936	22
273.1925	46
274.1925	15
275.1958	47
276.1698	25
277.2002	47
278.2072	15
279.1982	37
280.1598	20
281.1883	41
282.2141	17
283.2002	42
284.1702	18
285.2086	52
286.2117	20
287.1898	39
288.1845	18
289.2171	37
290.2151	12
291.2029	30
292.1851	16
293.2045	47
294.1901	17
295.1862	34
296.1767	15
297.1985	32
298.1939	16
299.1998	38
300.1749	14
300.5548	2
301.2302	49
302.1893	30
303.1888	48
304.1898	11
304.5374	3
305.1971	29
306.1942	14
307.2093	34
308.1785	16
309.2	29
310.1428	11
311.1884	32
312.1689	12
313.1733	30
314.1973	13
315.1783	27
316.2488	10
317.1929	24
318.1715	11
319.2248	69
320.2186	16
321.1963	74
322.1682	11
323.1998	22
324.1571	8
325.1832	31
326.1946	10
327.1837	25
328.2104	7
329.1805	18
330.1971	7
331.16	12
331.5572	1
332.2152	15
332.6593	3
333.2301	24
334.2318	7
335.2263	43
336.2239	19
337.2171	18
338.2628	7
339.2191	22
340.2308	7
341.1978	17
342.1382	7
342.6263	2
343.2145	15
344.1283	3
345.1422	12
346.2564	7
347.205	12
348.2314	5
348.6035	2
349.255	17
350.1681	8
351.2114	16
352.2205	9
353.2223	21
354.1509	4
355.2053	18
356.1522	4
357.2458	12
358.2543	8
359.2178	10
360.181	4
360.6447	1
361.2267	9
362.2186	5
362.6286	2
363.2256	13
364.2224	4
365.2042	13
366.2132	7
367.2208	15
368.1491	6
369.2304	18
370.2414	4
371.248	12
372.2638	5
373.2375	12
374.2596	3
374.6577	1
375.2758	6
376.2098	3
376.5017	1
377.2518	11
378.3088	3
378.6801	1
379.2657	12
380.2316	4
381.2321	11
382.1683	4
383.235	15
384.2524	5
385.2519	13
386.2305	4
386.7761	1
387.2917	12
387.635	2
388.2391	4
389.2811	12
390.2632	5
391.2289	9
392.1828	3
393.1938	8
394.1718	3
395.231	9
396.1823	3
397.2957	11
397.7115	1
398.3313	4
399.2829	10
400.3037	4
401.248	8
402.2825	14
403.2496	8
404.2603	9
405.2779	5
405.8368	2
406.3523	2
407.2679	12
408.3021	3
409.2839	14
410.2358	4
411.2538	9
411.8206	2
412.2944	4
413.2542	7
414.2125	6
415.2609	14
416.2734	11
417.2695	13
418.2042	3
418.7293	2
419.3311	3
420.269	2
420.6186	1
421.3015	5
421.6812	2
422.1294	5
422.4143	2
423.3333	9
424.3724	3
425.2812	15
426.301	4
427.2729	19
427.6703	2
428.3199	4
429.3579	5
430.1861	3
430.5597	1
431.2859	6
431.7631	1
432.3903	2
433.2112	4
433.6764	2
434.2662	5
435.2884	9
435.8063	1
436.2026	3
436.734	1
437.2744	8
437.7789	2
438.3254	2
439.2953	10
440.3135	5
441.2806	11
442.353	4
443.2392	15
444.1765	3
444.7428	1
445.3468	4
445.9868	2
446.3609	3
446.699	2
447.294	4
448.3444	5
449.3107	6
450.2229	6
451.2675	8
452.3453	5
453.2638	10
453.799	1
454.2741	4
454.7658	2
455.1853	6
456.2484	7
456.6046	2
457.3629	5
458.3284	3
461.0243	14
461.8835	5
463.1844	7
464.3427	4
465.3509	8
466.29	5
467.2533	12
468.3052	15
469.3062	16
470.2787	17
470.5898	3
471.2933	6
472.2719	4
472.6147	1
473.2927	3
474.2039	3
474.694	1
475.3511	5
476.8098	7
478.3482	15
478.7227	5
479.2958	8
480.2614	7
481.331	13
481.7342	6
482.6729	4
483.3198	10
484.2883	7
485.3429	19
486.381	12
487.1894	2
487.6596	2
488.3854	4
489.5215	4
490.5524	2
491.3714	8
492.4942	3
493.3029	8
493.7718	2
495.3292	22
496.3275	51
497.2792	8
497.8235	4
498.8174	3
499.4128	6
500.273	4
501.2776	6
501.9438	6
502.7906	3
503.6765	2
504.2691	2
505.3642	5
505.7659	3
506.4444	3
507.3952	6
507.8481	2
509.142	11
510.2705	6
511.3407	27
512.3524	13
513.3145	7
513.8834	2
514.3593	6
514.7121	3
515.3801	3
516.1998	4
517.3439	3
517.916	3
519.2644	11
519.9942	2
520.4327	2
521.2707	3
522.4932	4
523.4034	12
524.3452	7
525.3831	13
526.358	15
527.2999	14
528.6566	10
529.525	10
530.9359	12
531.7774	10
533.8152	20
535.1167	8
537.221	80
538.2897	5
539.8772	10
541.3641	11
542.4091	9
552.296	999
553.3866	51
555.3851	489
556.4907	14
570.3022	999
573.6411	42
574.8634	19

NAME: Pyrrhoxathinol 5,8-furanoide; FAB-EBEB; MS2; m/z
PRECURSORMZ: 570.33
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C4O)C(O1)(C(C(C)(C)C4)=CC1c(c2)c(oc2=CC(C)=CC=CC=CC=C(C)C#CC(C3(C)C)=C(C)CC(C3)O)=O)C
INCHI: InChI=1S/C37H46O5/c1-24(15-16-31-26(3)18-27(38)21-35(31,4)5)13-11-9-10-12-14-25(2)17-29-19-30(34(40)41-29)32-20-33-36(6,7)22-28(39)23-37(33,8)42-32/h9-14,17,19-20,27-28,32,38-39H,18,21-23H2,1-8H3/b11-9+,12-10+,24-13+,25-14+,29-17-/t27-,28+,32?,37-/m1/s1
INCHIKEY: InChIKey=ZXVDYXHNDNZGKI-RDJWZEDXSA-N
COLLISIONENERGY: 3
FORMULA: C37H46O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000098;
Comment: PrecursorMz=570.33, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1738
0.0629	2
3.1667	2
3.2145	3
4.9794	2
5.2072	2
13.9897	3
14.9979	13
18.4761	1
20.1786	1
22.9517	5
24.9655	1
25.8807	1
25.9781	14
26.9818	76
27.9926	6
28.9881	82
29.9538	2
30.9723	21
35.9502	2
36.9547	9
37.9654	32
38.9721	206
39.1091	2
39.4903	2
39.9781	28
40.6881	3
40.9868	350
41.5818	1
41.9768	19
42.9674	999
43.7323	2
43.9662	12
44.1086	1
44.9685	19
47.7247	2
47.9041	1
48.9629	9
49.9633	100
50.1562	1
50.4992	2
50.9666	162
51.9746	57
52.9803	168
53.9905	8
54.9927	256
55.9957	15
57.0043	142
57.4907	1
57.9163	3
58.0135	5
58.9987	36
59.8342	1
59.9943	5
60.1425	2
60.9685	20
61.4442	1
61.571	1
61.9695	55
62.5885	1
62.6683	2
62.783	1
62.9788	162
63.173	2
63.5693	2
63.6811	2
63.9845	29
64.2058	1
64.3274	1
64.6757	2
64.986	197
66.0021	23
66.9873	172
67.4143	1
67.9892	7
68.9766	318
69.2618	2
69.4301	2
69.4921	1
69.9824	20
70.986	106
72.0058	5
72.294	1
72.4825	2
72.7436	2
72.9917	8
73.1414	1
73.5357	1
73.9617	86
74.9707	77
75.2983	2
75.4741	3
75.704	1
75.9684	40
76.4804	2
76.6073	5
76.9704	366
77.1926	2
77.321	2
77.6656	2
77.9748	91
78.2392	1
78.9717	273
79.6533	2
79.9803	28
80.9918	184
81.1794	3
81.9677	16
82.3814	3
82.5135	3
82.9829	253
83.2832	2
83.8012	2
84.0129	6
84.6552	2
84.9789	201
85.5846	2
85.9747	29
86.3282	3
86.9527	141
87.78	3
87.9704	20
88.2949	2
88.5156	3
88.6384	2
88.9664	103
89.3828	5
89.68	3
89.9588	34
90.2982	1
90.4752	1
90.5683	1
90.9771	549
91.3034	5
91.5771	3
91.6771	1
91.982	38
92.3303	1
92.9868	188
93.5062	2
93.6796	2
93.9907	27
94.2105	3
94.5682	3
94.9939	244
95.4963	3
95.7285	2
95.9785	17
96.5046	1
96.9872	44
97.4555	2
97.963	26
98.3788	1
98.9665	25
99.3948	1
99.9714	6
100.276	3
100.5697	2
100.9876	30
101.1729	5
101.5555	3
101.6829	3
101.9903	76
102.1729	3
102.405	4
102.475	1
102.6317	2
102.9943	184
103.4129	3
103.5519	6
103.6171	3
103.9945	85
104.3244	1
104.5034	1
104.6502	1
105.0016	531
105.362	2
105.5643	1
106.0136	63
106.1888	2
106.4613	5
106.6815	4
107.0005	173
107.256	1
107.3657	2
107.6401	3
107.9945	40
108.3241	2
108.6989	1
109.0027	120
109.2422	3
109.965	12
110.1316	2
110.6855	3
110.9909	56
111.2049	2
111.6882	1
111.9262	7
112.0525	4
112.3919	2
112.7101	6
112.9762	29
113.1499	3
113.3734	6
113.8344	18
114.014	18
114.4698	5
114.5815	3
114.9765	509
115.4248	5
115.5726	2
115.9707	101
116.3836	6
116.9892	233
117.3806	2
117.5263	3
117.9909	54
118.3441	1
118.4666	1
118.9813	297
119.3186	3
119.4297	3
119.5301	1
119.9719	48
120.3567	4
120.9836	253
121.2434	3
121.3128	2
121.6486	2
121.9686	42
122.4904	3
122.9639	71
123.4921	1
123.5893	2
123.7797	3
123.9414	11
124.0648	3
124.3277	3
124.4658	1
124.5803	3
124.988	97
125.2538	3
125.4529	5
125.5304	2
125.9726	53
126.2412	4
126.3361	3
126.4862	7
126.9642	189
127.3057	7
127.4451	10
127.9687	457
128.2791	4
128.4231	9
128.591	8
128.9731	407
129.4957	5
129.629	2
129.9723	138
130.3563	3
130.4607	2
130.9817	227
131.5231	2
131.6696	2
131.9717	66
132.2152	4
132.325	1
132.4562	6
132.9733	189
133.208	3
133.9643	35
134.2194	6
134.3547	2
134.4829	1
134.961	87
135.9489	36
136.2182	5
136.5001	2
136.6501	2
136.9821	58
137.2368	1
137.729	6
137.9852	16
138.3379	2
138.5292	6
138.979	139
139.1985	2
139.392	3
139.523	5
139.9785	51
140.3247	6
140.5289	5
140.9803	408
141.2623	6
141.4268	3
141.5685	3
141.9708	230
142.27	5
142.4236	4
142.5001	2
142.9819	311
143.2631	5
143.39	2
143.5641	5
143.9639	77
144.3246	6
144.4386	1
144.9744	262
145.3178	2
145.5263	5
145.9761	51
146.2063	4
146.3212	2
146.9853	145
147.4154	1
147.5954	3
147.8227	11
148.0192	31
148.2505	2
148.9679	113
149.3337	2
149.566	1
149.7246	7
149.9965	65
150.3336	3
150.9825	83
151.204	7
151.4459	13
151.9853	270
152.2393	10
152.4273	9
152.9943	280
153.4182	5
153.9982	120
154.3703	5
154.6268	2
155.0037	357
155.2643	3
155.3675	2
155.6037	4
156.02	157
156.4715	6
156.604	6
157.0173	232
157.3625	4
157.5295	5
158.0161	63
158.2608	5
158.4823	4
158.5858	1
159.0178	145
159.2713	1
159.5833	3
160.0096	25
160.363	4
161.0016	101
161.4743	3
161.6066	2
161.995	34
162.3157	5
162.5946	6
163.0119	108
163.3482	6
164.0116	39
164.3755	10
164.5734	9
165.0201	480
165.2582	12
165.4729	5
166.046	158
166.4745	2
167.0474	262
167.3232	4
167.549	3
168.0348	101
168.4733	10
169.0326	233
169.4467	5
169.5867	7
170.0424	83
170.3046	4
170.5195	3
171.0476	185
171.3207	5
171.471	3
171.6854	5
172.0448	55
172.5521	6
173.0274	89
173.2695	4
173.4441	1
173.5765	3
174.0394	41
174.2288	2
174.3888	4
174.601	6
175.0368	74
175.3723	3
175.5344	5
176	96
176.3196	2
176.5401	4
177.01	87
178.0221	317
178.4449	4
179.0275	369
179.384	3
180.0289	123
180.3151	4
180.4723	2
181.0369	272
181.3441	6
182.0106	100
182.4647	6
182.6599	2
183.0442	199
183.4689	3
184.0561	54
184.3687	2
184.5998	3
185.0331	127
185.2487	6
185.3754	3
185.5109	4
185.5986	2
185.7307	3
186.0308	49
186.4024	2
186.5022	3
187.0257	86
187.3503	3
187.5237	5
188.0307	26
188.2852	10
189.0275	201
189.3592	9
189.5092	5
190.0053	94
190.5096	8
191.0235	220
191.3834	3
192.0146	159
192.4518	5
193.0368	311
193.3699	2
194.012	126
194.344	4
194.5372	5
195.0299	229
195.4448	8
195.577	3
196.0381	78
196.3712	10
196.5645	3
197.0354	162
197.3951	3
197.5294	5
198.0433	48
198.4589	9
199.0288	112
199.4119	5
199.6912	10
199.7863	9
200.0351	56
200.2043	11
200.4212	8
200.5333	5
201.0242	102
201.4343	6
202.0214	228
202.4521	7
202.5984	8
203.0231	216
203.5256	8
204.0424	70
204.2175	18
204.353	8
205.0254	198
205.4234	1
205.5788	5
206.0478	110
206.3989	3
206.6069	10
207.0345	221
207.4212	5
207.5515	5
208.049	105
208.4707	3
208.5485	2
209.0509	207
209.4258	2
209.5528	3
209.7413	5
210.0766	41
210.4162	2
210.6471	5
211.0489	117
211.6394	5
211.8561	15
212.0824	30
212.4468	6
212.6164	7
213.0425	116
213.418	6
213.5747	2
214.0311	39
214.4944	8
215.0482	237
215.3344	8
215.509	5
216.0438	103
216.413	12
216.6329	11
217.0618	172
217.3668	3
217.6012	4
218.07	92
218.4972	6
219.0684	182
219.425	4
220.0829	80
220.4953	4
221.0787	165
221.5544	10
221.7295	3
222.0907	48
222.2109	23
222.5659	4
223.0983	123
223.3704	2
223.7098	10
224.0768	37
224.2562	18
224.4603	4
225.0949	58
225.3004	8
225.4641	5
226.0659	90
226.5502	5
226.7407	7
227.0992	91
227.5156	9
228.0979	89
228.5426	6
228.7106	9
229.0954	196
229.3756	7
229.4951	3
229.585	2
229.7347	5
230.1139	60
231.0895	145
231.576	6
232.0826	75
232.3583	4
233.1119	179
233.5321	5
233.7322	8
234.1133	67
234.3906	9
234.6307	9
235.1104	159
235.6445	2
236.0871	56
236.4437	4
237.0876	86
237.3872	3
237.7406	6
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519.1476	4
519.4417	10
519.8042	2
519.9399	3
520.0297	3
520.1929	6
520.3272	5
520.4982	6
520.6155	2
520.8912	6
521.0474	3
521.2531	4
521.5422	9
521.7599	6
521.8921	1
522.0949	7
522.2625	10
522.6385	8
522.7382	4
522.9623	6
523.1524	14
523.4677	14
523.8261	11
524.0247	15
524.2524	16
524.4694	9
524.6285	7
524.8292	8
525.3602	21
525.7816	12
525.9215	6
526.0311	2
526.3875	17
526.6469	11
526.7275	7
526.9743	12
527.2691	19
527.4586	17
527.8659	12
528.1105	10
528.351	18
528.6111	13
528.8148	8
528.9824	10
529.0948	7
529.3848	14
529.7985	10
530.1725	10
530.3479	12
530.6223	22
530.8974	15
531.0261	11
531.2375	16
531.4327	6
531.6082	8
531.8239	10
532.1223	12
532.4328	10
532.6393	5
532.8452	10
533.1988	9
533.4598	7
533.667	18
533.8304	10
534.368	20
534.791	9
535.2217	12
535.3774	10
535.5549	9
535.8506	14
536.0833	9
536.2708	11
536.5382	8
537.4197	74
537.8434	12
538.0345	6
538.3082	9
538.6287	3
538.8523	6
539.0427	9
539.296	12
539.6646	7
540.3537	25
540.5447	14
541.1476	21
541.5248	20
541.7788	5
542.4412	22
542.8806	17
543.4022	23
543.7093	12
543.9435	17
544.6718	27
545.4567	22
545.7978	34
546.2239	26
546.6138	21
546.9755	35
548.0543	37
548.6624	42
549.8863	52
550.4625	59
551.4714	119
552.4774	891
553.3907	81
554.3405	55
555.4307	522
555.9224	41
556.2079	20
556.4531	27
556.6919	18
557.0777	28
557.59	18
558.2613	14
558.8075	22
559.3312	25
559.5594	20
560.1806	26
560.6866	19
561.1149	31
561.5085	28
561.71	23
562.0768	32
562.6203	33
562.8217	34
563.1921	30
563.7688	37
570.3327	999
571.0214	565
571.5778	289
572.1782	120
572.9093	59
573.6978	43
574.4226	32
574.7727	34
575.134	18
575.4148	14
575.7925	29

NAME: Rhodoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 562.38
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC(=CC=CC(=CC=C(C=2C)C(C)(C)CC(C2)=O)C)C)=CC(=CC=CC(=CC=C(C=1C)C(C)(C)CC(C1)=O)C)C
INCHI: InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-
INCHIKEY: InChIKey=VWXMLZQUDPCJPL-ZDHAIZATSA-N
COLLISIONENERGY: 3
FORMULA: C40H50O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000099; CAS 116-30-3; LIPIDBANK VCA0022;
Comment: PrecursorMz=562.38, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 651
14.0229	1
15.0307	1
22.9934	1
26.0244	4
27.0322	34
28.0432	3
29.0481	27
31.0039	1
37.0156	4
38.0163	13
39.0348	105
40.0445	17
41.0506	161
42.0331	4
43.0462	100
45.0455	2
49.026	3
50.0253	31
51.0361	80
52.045	25
53.0504	131
54.0366	4
55.0652	184
56.0719	7
57.0801	21
58.0496	1
59.0674	4
60.0039	1
61.0343	5
62.0375	26
63.0496	78
64.0554	12
64.5562	1
65.0604	115
66.0671	20
67.0622	139
68.0598	3
69.0635	153
70.1009	1
71.0562	5
73.0637	1
74.0358	19
75.0649	33
75.6914	2
76.0518	18
77.0528	346
78.0668	75
78.4583	2
79.0676	267
80.07	24
81.0815	184
82.0796	6
83.0691	119
83.6887	1
83.9982	1
85.0533	9
86.0454	10
87.0412	15
87.7268	1
88.0509	6
89.0949	44
90.0904	17
91.0844	721
92.0921	56
93.097	324
94.0973	21
95.0928	122
96.0983	4
97.1149	14
98.0959	7
99.0828	9
100.1198	1
100.6287	1
101.1198	14
102.0784	52
103.0938	158
104.1006	71
105.1066	762
106.1077	62
107.1158	256
107.642	3
108.1079	27
108.4765	1
109.1031	166
110.084	11
111.089	17
111.9999	2
113.0732	10
113.3595	3
114.0883	20
115.0797	463
116.0912	163
117.0935	335
118.0865	63
119.1038	594
120.1011	57
121.0997	286
122.0957	37
122.5584	1
123.0889	64
124.051	10
125.1051	47
125.5818	3
126.0711	25
127.083	203
128.08	553
129.0822	593
130.0885	200
131.0945	471
132.1073	90
133.1048	346
134.1048	32
135.0924	422
136.0907	32
136.556	2
137.0984	101
138.1017	11
139.0785	68
139.5191	3
140.084	32
141.0849	451
142.0938	367
143.1037	602
144.1036	216
145.11	541
146.1063	106
147.1189	343
148.1102	41
149.1232	194
150.1052	25
151.1299	232
152.1067	214
153.1039	283
154.1201	126
155.1219	429
156.1301	276
157.135	494
158.1281	146
159.1403	389
160.1407	114
161.1503	210
162.1101	16
163.1522	47
164.1529	28
165.1319	472
166.1383	160
167.1484	323
168.1405	118
169.156	366
170.1595	161
171.1581	329
172.1475	115
173.1574	260
174.1454	46
175.1665	205
176.136	43
177.1302	45
177.5383	10
178.1251	241
179.1291	391
180.1451	162
181.1348	336
182.1521	133
183.1458	318
184.1473	89
185.1466	234
186.1307	83
187.1383	151
188.1436	27
189.1324	225
190.126	69
191.1331	242
192.1378	160
193.1346	293
194.1347	143
195.1469	363
196.141	126
197.1471	298
198.1322	63
199.1422	268
200.1369	37
201.1537	140
202.1222	125
203.1357	167
204.1353	63
205.1369	172
206.1519	124
207.1559	257
208.1546	117
209.1581	267
210.1577	76
211.1679	241
212.1858	35
213.1623	239
214.1825	21
215.1685	172
216.1709	73
217.1766	163
218.174	64
219.1777	156
219.5674	5
220.1861	83
221.1892	183
222.1825	82
223.198	171
224.2009	58
225.2143	98
226.1846	57
227.2032	64
228.2051	56
229.1916	121
230.19	55
231.1976	130
232.2099	59
233.2095	134
234.2109	51
235.2039	140
236.1973	57
237.2086	119
238.1969	28
239.1928	103
240.1848	23
240.6859	6
241.1916	68
242.1798	37
243.1961	91
244.22	46
245.2166	108
246.2076	46
247.2252	107
248.214	40
249.2221	115
250.2173	44
251.2319	84
252.2029	46
253.2138	81
254.2187	28
255.215	74
256.2146	44
257.2086	70
258.2308	40
259.2255	96
260.238	39
260.6161	6
261.2288	90
261.7448	6
262.2419	33
263.2304	87
264.2617	23
265.2272	80
266.2195	31
267.2369	56
268.2253	22
268.6807	5
269.2242	56
270.2484	29
271.2375	43
272.2428	31
273.2219	61
274.1734	24
275.2544	59
276.2416	24
277.2658	70
278.2477	23
279.2342	64
280.2415	22
281.2697	60
282.2747	39
283.243	44
284.2249	20
285.2585	40
286.2379	15
287.2602	55
288.2385	15
289.2774	50
290.2386	18
291.2794	44
291.7183	7
292.2793	18
293.25	42
294.2473	21
295.2582	29
296.2604	15
297.2437	33
298.27	19
299.2744	33
300.2274	18
301.2543	34
302.2194	12
303.2498	37
304.3054	13
305.2697	21
306.2992	17
307.2579	25
308.2701	12
309.2366	19
310.3083	8
311.2427	24
312.2616	14
313.2467	31
314.2467	11
315.281	34
316.2385	10
316.5804	4
317.2687	28
317.7173	1
318.3021	11
319.2764	26
320.245	12
321.2226	9
322.2567	7
322.7516	3
323.2599	17
324.2559	9
325.2254	15
325.854	3
326.2795	10
327.3116	24
328.2623	15
329.2769	26
330.3035	11
330.5863	4
331.266	27
332.3072	10
333.2597	33
334.3087	20
335.2777	14
335.7816	1
336.333	5
336.6813	1
337.2624	13
338.2616	8
339.2951	19
340.3406	7
341.3062	17
342.3877	8
343.3151	26
344.2663	13
345.3126	29
345.7728	3
346.3131	28
346.7763	3
347.29	24
348.2626	4
349.3036	13
350.2186	9
351.2837	14
352.294	8
353.3238	17
354.2899	4
354.7402	3
355.3734	14
356.3873	5
357.3209	19
358.352	15
358.6878	4
359.3297	40
360.3225	24
361.3719	5
362.0185	3
362.3396	5
363.2778	8
363.6421	5
364.3291	4
365.3151	9
365.7821	1
366.3235	5
367.3782	9
368.3795	4
368.6474	2
369.3393	20
370.3736	6
371.3214	14
372.2921	18
372.8421	2
373.3164	14
374.326	14
375.2212	5
376.3366	4
377.2245	5
377.8835	1
378.2926	7
378.7494	2
379.3356	11
379.7299	2
380.1629	3
380.5676	2
381.3817	8
382.4101	6
383.3687	17
384.3289	9
385.3235	19
386.406	5
386.686	3
387.3443	6
387.9504	4
388.3615	5
388.8516	2
389.1897	4
389.3983	2
389.9659	1
390.4218	7
391.3202	8
391.6375	4
392.3588	6
393.3513	7
394.2247	2
394.6137	2
395.4112	9
395.8435	4
396.2982	5
396.5278	3
397.3642	21
397.8324	4
398.3856	18
399.3803	26
400.3989	25
401.4401	9
401.9547	1
402.347	2
402.7111	3
403.3022	8
404.325	6
404.6078	2
404.8922	1
405.3448	5
405.6426	1
406.2085	3
406.4944	2
406.7967	1
407.4132	4
408.3976	3
409.3107	35
410.3609	7
410.7259	1
411.3889	22
412.3991	20
413.4451	15
414.5002	5
415.3453	38
416.5392	6
417.3189	4
417.7035	1
418.3938	13
419.4404	4
419.7903	1
420.2461	1
420.4963	1
421.2708	3
421.5211	2
421.9069	2
423.3162	7
424.3457	15
425.3634	40
426.4125	9
426.7583	4
427.3201	3
427.5974	1
428.0668	2
428.4335	2
429.2339	5
429.6752	2
430.3744	3
431.1824	2
431.4836	3
431.9324	3
432.3871	4
432.9076	1
433.1178	1
433.519	3
433.9231	3
434.2735	3
434.9372	3
435.4085	6
435.7053	1
436.0394	2
436.384	3
437.3759	5
437.6489	4
438.4411	6
438.7812	2
439.3989	6
439.9793	8
440.5374	4
441.3596	7
441.661	5
442.3445	1
443.0639	3
443.4445	5
443.9818	1
444.6236	2
445.3924	3
446.2612	2
447.0405	2
447.5392	3
448.3126	3
448.6261	3
449.3981	6
450.0208	4
451.1663	5
452.2177	6
453.2006	7
454.383	6
455.3971	13
456.3965	49
457.1676	4
457.4928	3
458.264	1
458.6862	1
459.4516	4
459.8828	1
460.6004	3
461.4867	9
461.9583	2
462.2701	2
462.5149	3
463.4148	11
463.9341	2
464.5714	4
465.4475	11
465.8147	2
466.2014	3
466.4969	3
467.2045	4
467.5463	3
467.8061	1
468.4077	11
469.4558	10
470.4219	85
471.279	3
471.6822	3
472.4453	3
472.8873	1
473.4713	5
474.1016	2
474.6049	3
475.407	7
476.2345	2
476.7559	2
477.4192	8
477.7957	3
478.4515	13
479.0999	2
479.5721	3
480.5881	4
481.471	4
481.8992	3
482.4752	6
483.4362	14
484.4272	2
485.251	1
485.6182	1
485.9077	1
486.1227	1
486.4898	3
487.4034	4
488.1229	3
488.5199	2
489.4739	5
490.4981	5
491.4581	15
492.1763	3
492.4824	1
492.8199	2
493.7144	3
494.6806	2
495.16	2
495.6544	1
496.198	2
496.912	3
497.5692	4
497.9964	2
498.4684	4
499.06	3
499.5529	1
500.2357	1
500.6585	1
501.3263	4
501.8358	1
502.2437	1
502.5888	3
503.4196	8
503.847	1
504.4761	8
505.4609	13
506.4488	15
507.2454	2
507.5678	3
508.2864	1
509.1035	1
509.6955	1
510.3098	1
510.9928	3
511.5983	1
512.3096	2
512.7451	2
512.9941	2
513.2954	4
513.7041	1
514.3708	1
515.3492	3
515.6297	2
516.204	3
516.7858	3
517.4809	6
518.1791	3
518.5476	6
519.4517	15
520.2663	4
520.5632	1
520.9019	1
521.3361	3
522.309	2
522.6478	2
523.4999	1
524.2819	3
524.9027	2
525.2907	2
525.9325	3
526.2847	2
526.6818	3
526.9102	1
527.5803	3
528.3505	5
528.876	4
529.5358	12
530.4136	6
531.4616	24
532.4739	16
533.4862	19
534.4807	13
535.3229	1
535.6663	2
535.9321	1
536.3517	2
537.2717	3
537.8347	2
538.5187	5
544.4161	75
545.5082	41
547.4731	999
548.6057	21
550.4005	13
562.4346	999
565.4153	147
566.2184	70
567.5217	30
568.9041	20
569.7133	11
570.8928	6
572.0261	7

NAME: Rubixanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C
INCHI: InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
INCHIKEY: InChIKey=ABTRFGSPYXCGMR-AXXBKCDFSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000100; CAS 3763-55-1; CHEBI 8907; KEGG C08611; LIPIDBANK VCA1046; PUBCHEM 10804;
Comment: PrecursorMz=552.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1786
12.964	1
13.9792	1
14.9741	4
15.7124	1
22.9259	2
24.9152	1
25.949	8
26.9536	82
27.9654	8
28.9639	57
29.9547	1
30.9418	5
34.9248	2
36.7746	1
36.9119	11
37.28	2
37.6332	1
37.9321	21
38.9387	147
39.4948	1
39.8226	3
39.9384	22
40.9537	361
41.8985	6
41.9708	13
42.9533	168
43.9232	5
44.9437	7
48.0757	2
48.824	1
48.972	6
49.3953	2
49.9213	39
50.9355	102
51.4742	3
51.9384	38
52.9403	167
53.945	11
54.7499	1
54.954	438
55.4709	2
55.9701	14
56.2959	1
56.9645	131
57.1672	2
57.9237	2
58.9571	25
59.9617	1
60.1672	2
60.9272	5
61.9349	24
62.6614	1
62.932	111
63.0825	3
63.2655	1
63.473	3
63.5479	1
63.7115	1
63.9412	21
64.1381	1
64.9433	145
65.2361	3
65.4929	1
65.953	32
66.4677	2
66.9419	228
67.2025	1
67.3167	1
67.9404	6
68.9544	569
69.4042	2
69.9601	9
70.057	2
70.3603	4
70.929	31
71.9344	1
72.7823	1
72.8718	2
73.2401	1
73.9113	30
74.2703	1
74.8945	30
75.1805	6
75.3842	4
75.5503	1
75.9295	23
76.1031	4
76.2036	2
76.4735	4
76.6219	3
76.9255	422
77.1631	9
77.255	4
77.3535	3
77.4683	4
77.6411	3
77.9305	84
78.0963	3
78.2861	4
78.4515	1
78.5504	2
78.9347	405
79.2386	2
79.9293	54
80.6528	2
80.943	434
81.2583	1
81.42	3
81.8417	6
81.9658	9
82.4525	3
82.9427	118
83.9369	4
84.1213	1
84.5357	1
84.9387	107
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385.8827	8
386.096	2
386.1963	4
386.3434	5
386.5714	3
386.9092	2
387.1754	6
387.3466	6
387.4837	1
387.9452	6
388.1445	7
388.2856	4
388.402	5
388.8033	2
389.1974	4
389.3325	1
389.4643	1
389.9439	5
390.0911	2
390.2557	3
390.3909	3
391.1028	3
391.2466	3
391.4125	3
392.0964	1
392.2818	4
392.4257	2
392.8279	1
393.2401	7
393.3626	4
393.8063	2
394.1055	8
394.3592	6
395.0178	3
395.2568	2
395.3452	2
396.1458	7
396.283	5
396.4002	4
396.6801	1
396.8139	2
397.0804	4
397.377	7
398.2086	5
398.7645	3
399.2366	21
399.4576	8
399.777	1
400.162	6
400.3727	6
400.7994	1
400.9132	2
401.067	8
401.3025	15
401.4811	2
401.73	1
402.0451	8
402.2217	5
402.3609	12
403.0347	4
403.2515	10
403.3752	4
403.5459	2
403.9554	4
404.1441	4
404.3402	6
405.1693	4
405.2329	1
405.5127	2
405.7817	3
406.0461	4
406.3051	17
406.846	3
407.0903	4
407.3534	5
407.5917	2
408.0168	1
408.1587	3
408.3823	4
408.9574	3
409.1904	4
409.2546	2
409.8961	2
410.3809	2
410.9721	4
411.1047	4
411.1958	1
411.3203	4
411.5259	4
411.826	2
412.2271	12
412.56	1
413.1259	8
413.3396	4
413.4608	3
413.704	4
413.9853	8
414.0999	6
414.2599	10
414.5855	4
414.9064	8
415.2748	18
415.4497	8
415.8376	4
416.2751	11
416.4661	9
416.6346	4
417.4879	3
417.7782	4
418.1006	2
418.3488	6
418.5434	4
418.8177	2
419.0852	3
419.3207	5
419.5562	1
419.6913	3
419.8237	3
420.1502	6
420.4639	4
420.6479	2
420.8841	4
421.2895	4
421.4421	3
421.6201	2
421.8074	3
421.8997	3
422.2082	7
423.0004	4
423.3344	4
423.5967	3
424.0537	2
424.1555	3
424.3991	2
424.6407	3
424.7411	1
424.9332	8
425.1574	1
425.2745	2
425.3675	1
425.6306	6
426.1654	3
426.3689	4
426.5503	3
426.6888	3
426.8521	4
426.9659	4
427.0992	6
427.2009	4
427.3475	3
427.6079	3
427.7766	3
427.9239	11
428.2888	8
428.5117	4
428.8137	2
429.2448	13
429.5301	4
429.6941	2
429.8126	4
429.9512	1
430.3141	13
430.7387	7
431.0695	6
431.3019	8
431.5262	5
431.6689	3
431.9689	2
432.1624	3
432.2703	3
432.4471	4
432.5334	3
432.6721	4
433.1068	3
433.291	2
433.4577	4
433.6734	3
434.1054	2
434.2046	3
434.2964	1
434.9836	8
435.1806	7
435.346	5
435.6173	4
435.7239	1
436.0374	1
436.2545	2
436.5298	4
436.834	6
436.9713	4
437.2233	7
437.4638	13
437.6112	9
437.9744	15
438.1425	3
438.4541	13
438.6806	14
438.8408	8
439.0378	7
439.3742	11
439.7595	8
439.9626	6
440.2628	16
440.3828	8
440.5584	17
440.7299	7
440.8553	4
441.049	6
441.3171	15
441.6555	6
441.927	10
442.3145	7
442.4659	15
442.5638	6
442.6905	4
442.8118	4
442.9197	7
443.0585	3
443.2194	7
443.4024	6
443.5036	5
443.7409	3
443.9581	4
444.0808	5
444.2317	4
444.3376	3
444.5139	6
444.8491	3
445.0838	8
445.3955	18
445.5766	11
445.6671	5
445.9614	4
446.2786	15
446.4757	7
446.6205	3
446.7975	3
446.9498	2
447.0926	6
447.2763	6
447.4272	4
447.735	1
447.9147	2
448.1515	3
448.5874	1
448.7188	1
449.0877	6
449.2238	2
449.4358	7
450.3801	3
450.5606	1
450.8522	5
451.0617	4
451.1955	1
451.4532	2
451.5576	2
451.6741	3
451.8401	2
452.0262	2
452.2089	10
452.5034	4
452.7933	4
453.0999	1
453.2887	6
453.452	2
453.703	4
453.8744	3
454.2821	5
454.4816	1
454.6262	4
454.9135	3
455.0735	1
455.2134	4
455.6325	2
455.8936	3
456.353	9
456.5605	6
456.7862	2
457.1893	2
457.4404	8
457.9005	6
458.0344	6
458.2373	3
458.5634	5
458.7791	8
458.9338	5
459.0878	4
459.3658	20
459.5982	16
460.3389	504
460.8279	9
460.9987	13
461.1213	8
461.3015	3
461.4549	2
461.7355	7
462.0202	1
462.1823	4
462.3833	4
462.9561	2
463.0994	7
463.2133	2
463.3929	3
463.5469	6
463.6548	3
464.1171	4
464.2082	2
464.3456	1
464.4695	1
464.5847	3
464.6758	1
465.2018	7
465.3928	4
465.6179	2
465.973	4
466.0749	4
466.2317	3
466.3476	3
466.8589	6
467.0787	3
467.4486	4
467.726	3
468.1509	3
468.4016	9
468.8164	1
469.3151	2
469.488	1
469.7011	1
470.2293	4
470.6368	4
471.1094	1
471.3969	9
471.5712	4
471.9641	5
472.2993	19
472.5466	5
472.7893	3
473.0193	6
473.2794	22
473.5348	8
473.8392	5
474.3353	3
474.5646	3
474.7162	1
475.4262	4
475.976	6
476.1739	3
476.3482	4
476.7391	2
476.9625	3
477.0852	2
477.4406	5
477.6364	2
477.855	1
477.9474	2
478.1791	9
478.3826	4
478.5607	4
478.9557	4
479.174	1
479.484	4
479.9969	4
480.0559	1
480.3137	4
480.5387	7
481.2345	4
481.4501	6
481.5639	2
481.7126	3
482.2825	1
482.7748	4
482.9322	6
483.0259	5
483.3929	4
483.6481	3
483.896	3
484.0554	1
484.19	4
484.4016	2
484.4907	3
484.9422	2
485.1177	5
485.2101	2
486.0569	3
486.1486	4
486.4541	3
486.6886	3
488.6046	3
488.955	1
489.2123	2
489.3584	4
489.5326	7
489.7819	3
490.4774	3
490.8633	1
491.0141	2
491.1267	3
491.3284	6
491.4872	2
491.6601	2
491.9335	1
492.1982	4
492.5226	2
493.1573	4
493.296	4
493.4816	2
493.5889	1
493.9072	1
494.054	4
494.2235	4
494.3697	8
495.1787	5
495.2939	5
495.428	2
495.8912	3
496.1975	7
496.2699	4
496.4073	3
496.6051	3
497.1474	1
497.6951	1
498.5633	2
498.7416	1
498.9441	3
499.0862	10
499.2243	1
499.9531	2
500.1536	4
500.2971	3
500.5545	3
500.6893	2
500.928	4
501.6207	2
502.0974	9
502.255	4
502.4153	2
502.9444	1
503.1764	1
503.3273	2
503.4399	3
503.5305	4
503.7712	4
503.9995	5
504.2191	4
504.41	5
504.5627	4
505.6522	4
505.756	4
505.8872	3
506.1383	7
506.2428	4
506.4249	8
506.739	3
507.1261	2
507.3277	11
507.4596	5
507.5855	7
507.7094	3
508.0142	4
508.1508	6
508.5138	2
509.1514	3
509.4602	4
509.7181	1
509.8788	2
510.0697	8
510.2513	9
510.4609	2
510.6297	3
510.7744	3
511.3391	4
511.4911	4
512.3352	2
512.7693	3
513.0621	3
513.3602	4
513.7957	4
514.0101	7
515.1973	2
515.4553	5
515.6971	1
515.787	1
515.9163	2
516.1207	4
516.2258	4
516.5529	5
516.7291	3
516.9187	3
517.1619	4
517.4072	1
517.625	2
517.755	4
517.9896	3
518.1363	3
518.3514	3
518.6241	4
518.779	7
519.0786	5
519.3124	6
519.4398	4
519.5745	11
519.8171	1
519.9819	4
520.1274	4
520.2762	10
520.4698	8
520.6602	7
520.9202	3
521.1931	7
521.5731	13
521.9116	4
522.1073	12
522.3928	15
523.037	4
523.3386	6
523.6061	1
523.7676	4
524.2798	7
524.6163	4
524.928	1
525.2847	2
525.3879	2
525.7319	3
525.9651	6
526.1804	3
526.2648	1
526.4204	3
526.5759	7
526.7777	5
526.9031	3
527.0063	1
527.1378	3
527.4053	2
527.7587	3
527.988	4
528.1428	6
528.2977	4
528.5787	4
528.7369	7
528.8616	4
528.9857	2
529.1131	4
529.215	4
529.3082	5
529.5255	8
529.6998	5
529.7944	4
529.9593	4
530.0847	7
530.2296	5
530.4146	6
530.5387	3
530.7426	7
530.9886	14
531.6928	15
531.8913	10
532.1442	14
532.3031	6
532.4627	5
532.7242	14
532.9006	8
533.1488	19
533.354	12
533.5767	15
534.4359	117
534.8913	22
535.3635	51
535.6707	20
536.4066	53
537.4705	221
537.8951	22
538.2487	13
538.3553	9
538.6083	11
538.8323	6
539.0262	8
539.149	6
539.2818	7
539.4925	6
539.636	4
540.0219	6
540.1419	3
540.3828	9
540.5961	6
540.7786	10
540.9974	7
541.1987	4
541.4892	12
541.7146	7
542.0575	10
542.3373	10
542.697	8
542.8473	4
543.0365	14
543.2667	11
543.4706	16
543.6552	11
543.7988	5
543.9699	19
544.0732	7
544.3967	10
544.7134	13
545.2745	24
545.4557	12
545.961	20
546.2972	24
546.8423	42
547.1173	39
547.8353	63
552.3463	999
552.9722	999
553.7527	480
554.6336	253
555.3781	139
556.083	83
556.8998	52
557.1943	33
557.6202	25
557.9777	26
558.4222	22
558.8735	16
559.0449	7
559.2438	12
559.4788	7
559.835	12
560.0372	11
560.2495	9
560.5214	5
560.6747	5
560.7892	4
560.9372	6
561.1281	7
561.3531	6
561.562	4
561.7026	1
561.8694	3
562.0254	1
562.3321	5
562.5363	6

NAME: 19-O-Methylsiphonaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 614.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C=CC=C(C(=O)CC(C(C)(C)1)=C(CC(C1)O)C)COC
INCHI: InChI=1S/C41H58O4/c1-29(17-13-18-31(3)21-22-37-32(4)23-35(42)26-40(37,6)7)15-11-12-16-30(2)19-14-20-34(28-45-10)39(44)25-38-33(5)24-36(43)27-41(38,8)9/h11-22,35-36,42-43H,23-28H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,29-15+,30-16+,31-18+,34-20+/t35-,36+/m0/s1
INCHIKEY: InChIKey=GBDRSFIDAAFFDL-HHQVSSPNSA-N
COLLISIONENERGY: 3
FORMULA: C41H58O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000101;
Comment: PrecursorMz=614.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1759
12.9692	1
13.9656	2
14.9767	12
18.9683	1
22.9213	2
24.958	1
25.9524	18
26.9569	88
27.9643	9
28.9631	91
29.9484	3
30.952	15
34.0733	2
36.2935	2
36.9507	6
37.0712	1
37.1486	1
37.9392	25
38.9443	220
39.1986	1
39.3881	1
39.8135	1
39.9484	26
40.9592	327
41.1098	1
41.7921	1
41.9697	15
42.9528	305
43.9657	6
44.9513	432
47.2661	1
48.9271	7
49.0743	2
49.1732	2
49.5847	1
49.9238	56
50.3558	1
50.9362	136
51.51	1
51.7493	3
51.945	48
52.9522	251
53.7423	1
53.9614	16
54.963	413
55.9799	17
56.9692	114
57.4419	3
57.9551	6
58.4689	1
58.9497	89
60.9133	9
61.2009	1
61.9302	33
62.9352	111
63.2256	2
63.5485	1
63.9382	28
64.4337	2
64.9393	185
65.146	2
65.9582	54
66.2396	1
66.5483	1
66.9589	304
67.6901	1
67.9469	28
68.2444	1
68.9595	410
69.2529	1
69.9528	6
70.3077	2
70.9526	175
71.9753	3
72.9472	5
73.9135	30
74.9261	42
75.179	2
75.2861	1
75.5227	3
75.9178	29
76.1034	3
76.2611	3
76.5081	1
76.9276	493
77.2488	6
77.4256	3
77.937	140
78.2413	1
78.3656	3
78.5179	1
78.9454	477
79.195	3
79.5695	1
79.9552	75
80.2289	1
80.3948	2
80.5931	1
80.9589	548
81.1588	2
81.3359	3
81.4914	3
81.6543	3
81.9366	68
82.6956	6
82.9583	152
83.7359	2
83.9434	9
84.3711	1
84.9483	90
85.4984	2
85.6283	1
85.9174	11
86.6432	1
86.9417	25
87.9184	10
88.2253	1
88.3819	2
88.5256	1
88.6326	6
88.9209	81
89.116	4
89.2575	5
89.4656	4
89.9352	40
90.3757	4
90.9391	925
91.2328	3
91.3528	1
91.6834	7
91.9528	133
92.3173	2
92.9566	684
93.2237	7
93.3275	2
93.9484	56
94.1788	2
94.3476	2
94.963	517
95.2514	1
95.4923	2
95.6428	2
95.9714	35
96.3058	1
96.9692	179
97.2236	1
97.7283	1
97.9297	9
98.9255	16
99.7255	1
99.8704	3
100.5729	3
100.7262	5
100.9611	18
101.0736	4
101.4306	4
101.6374	5
101.9461	56
102.2018	1
102.9412	199
103.3306	4
103.4544	4
103.5274	2
103.9605	105
104.1587	3
104.9608	999
105.2237	4
105.3263	1
105.4772	2
105.6219	3
105.9649	110
106.257	1
106.391	2
106.9702	456
107.3045	2
107.4528	3
107.9544	62
108.4692	2
108.9911	507
109.2496	4
109.354	3
109.9752	36
110.5484	1
110.9713	137
111.2622	1
111.5609	2
111.7145	2
111.944	4
112.3775	1
112.5288	3
112.671	4
112.935	13
113.1399	7
113.2952	7
113.4995	5
113.9167	18
114.2904	5
114.9246	525
115.4443	3
115.9373	190
116.2947	4
116.4203	1
116.9361	620
117.1767	4
117.3323	2
117.4718	2
117.9456	114
118.1781	4
118.2736	2
118.9534	808
119.2122	6
119.3886	4
119.533	1
119.9438	116
120.1985	1
120.5615	8
120.9625	677
121.2789	3
121.493	2
121.9494	56
122.2088	1
122.4512	3
122.9482	564
123.3493	2
123.9346	21
124.3992	2
124.6404	2
124.9415	37
125.1061	4
125.2052	3
125.3818	2
125.578	1
125.9031	26
126.2322	3
126.507	5
126.9114	185
127.1686	10
127.9164	534
128.1496	13
128.3842	7
128.9169	589
129.1946	1
129.9312	250
130.1954	5
130.3137	2
130.4656	5
130.935	625
131.3047	3
131.5621	2
131.9433	143
132.2135	2
132.3254	2
132.9384	474
133.321	5
133.4749	3
133.9214	69
134.3005	6
134.9528	662
135.1814	9
135.3968	3
135.9103	91
136.1246	3
136.2264	3
136.4367	2
136.9248	194
137.238	3
137.4566	5
137.5779	3
137.9428	135
138.1477	5
138.3995	2
138.926	128
139.293	3
139.4154	1
139.915	32
140.0817	11
140.9072	383
141.2529	5
141.9092	348
142.1895	2
142.925	653
143.2124	2
143.3648	4
143.9379	206
144.3197	4
144.9358	761
145.2393	7
145.3968	3
145.9354	108
146.2473	4
146.3241	1
146.9374	257
147.4297	5
147.508	2
147.6314	1
147.9479	33
148.1612	2
148.3468	2
148.4643	7
148.9405	147
149.3168	2
149.4858	2
149.9199	19
150.2804	5
150.9395	118
151.3173	8
151.5272	8
151.9201	186
152.3172	9
152.4691	6
152.9234	236
153.2137	5
153.3412	1
153.5516	9
153.9188	239
154.9281	462
155.2563	2
155.3549	2
155.6547	8
155.9621	229
156.26	4
156.409	2
156.9535	553
157.2626	6
157.5936	6
157.9677	135
158.3036	2
158.6356	9
158.9684	380
159.2876	6
159.4711	6
159.6097	4
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496.2311	2
496.4555	1
496.8346	3
496.9996	2
497.4873	2
498.2406	1
498.3814	2
499.074	2
499.3283	4
499.6932	2
500.0384	2
500.2334	2
500.3221	2
500.6079	1
501.1451	2
501.3855	2
501.5944	3
501.8875	2
502.3779	3
503.0955	2
503.4562	2
503.6328	2
503.7714	2
503.9092	2
504.0925	2
504.3608	1
504.9949	2
505.1496	2
505.2508	2
506.0939	1
507.1152	1
507.223	2
507.3924	3
507.9841	2
508.2056	4
508.4938	3
508.691	3
509.0269	3
509.3825	3
509.5366	2
510.0638	2
510.7877	2
510.9872	3
511.1053	2
511.2556	3
511.5923	2
511.7918	1
512.2157	6
512.369	4
512.4937	2
513.1341	4
513.2243	2
513.6938	3
513.8412	2
514.0048	7
514.1992	7
514.4802	7
514.7758	2
514.869	2
515.012	2
515.2204	2
515.4236	4
515.8909	2
516.2372	4
516.3597	2
516.7523	1
516.8777	2
517.1353	3
517.293	2
517.588	3
517.8573	2
518.0943	3
518.3262	2
518.4348	2
518.7994	1
520.0851	2
520.1827	2
520.6055	1
521.0032	2
521.2249	2
521.5302	2
522.1497	2
522.3456	4
522.6194	2
522.9335	2
523.3953	2
524.0317	2
524.4075	3
524.9588	3
525.099	2
525.3119	1
525.7708	2
526.1403	3
526.403	4
527.1202	2
527.2183	2
527.3522	2
527.5432	2
527.9523	2
528.1331	5
528.2744	3
528.3834	2
528.9953	4
529.3686	2
529.5552	2
529.9081	3
530.0742	14
530.1774	7
530.3846	17
530.6108	5
530.8297	2
530.9834	4
531.2996	2
531.8823	2
532.3303	2
532.8172	2
533.069	5
533.4293	5
533.5427	7
533.8195	6
534.1482	8
534.4514	11
534.6944	2
534.8768	3
535.1594	11
535.3871	4
535.527	3
535.7357	4
535.9062	3
536.2036	5
536.4489	3
537.3935	4
537.6652	2
537.8387	2
538.1171	4
538.2342	2
538.4671	2
538.6985	2
538.9139	2
539.0815	4
539.2229	6
539.3665	3
539.5496	2
539.7766	5
540.175	4
540.3076	3
540.5186	2
540.8115	2
540.9104	2
541.2064	4
541.2943	2
541.5367	2
541.7037	1
542.2121	1
542.4589	2
542.8684	2
542.9629	3
543.1922	3
543.3658	2
543.4677	2
543.5614	1
544.1343	4
544.8062	2
544.9849	3
545.149	2
545.2794	2
546.2436	2
546.4503	1
546.8437	1
547.0049	5
547.1141	3
547.2518	4
547.3757	3
547.5295	2
547.7604	9
547.9553	5
548.1179	6
548.2088	3
548.4587	2
548.603	2
548.8734	6
549.3542	6
549.6107	3
549.7411	1
549.9126	5
550.1178	3
550.3069	9
550.4908	3
550.6667	5
550.9027	8
551.0757	6
551.2618	8
551.4539	5
551.5989	2
551.8672	3
552.1245	4
552.2586	4
552.5012	7
552.9124	9
553.0934	9
553.3918	10
553.9423	16
554.2047	28
554.4092	11
554.7361	10
554.9846	9
555.335	4
555.5073	4
555.684	6
555.868	6
556.2352	10
556.5967	4
556.9141	6
557.1099	12
557.3577	8
557.5608	3
557.7316	3
557.8621	3
558.1107	6
558.2896	10
558.4443	7
558.5923	4
558.9406	6
559.2567	2
559.4333	2
559.646	2
559.7831	2
559.9151	2
560.1248	2
560.248	2
560.3609	1
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560.7767	4
560.8984	3
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561.6581	3
561.8818	2
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562.2353	3
562.3885	4
562.7068	3
562.8264	5
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564.4978	12
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565.0281	6
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565.4161	12
565.7776	5
565.9001	4
566.019	3
566.1965	6
566.3029	1
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566.8369	3
567.23	14
567.5895	6
567.7758	2
568.282	35
568.8365	8
569.039	10
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569.5144	12
569.769	7
570.2598	12
570.6677	7
570.8152	18
570.9992	6
571.2167	11
571.5228	15
571.8223	12
572.1153	14
572.5481	15
572.7532	9
573.0374	11
573.1816	9
573.3808	9
574.0847	22
574.5022	16
575.0369	17
575.8814	17
576.4924	11
576.7919	18
577.252	14
577.4893	13
577.7728	18
578.0175	16
578.4402	18
578.8058	17
579.1743	12
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579.7076	10
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580.0681	12
580.2103	13
581.2675	42
582.2714	185
583.3053	95
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584.1479	10
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584.7042	3
584.9299	5
585.415	8
585.7529	7
586.0908	9
586.4	7
586.5847	8
586.7855	6
587.3359	9
587.6401	3
587.9061	10
588.1209	9
588.3525	10
588.5804	14
588.8539	7
589.0613	5
589.3706	11
589.751	13
590.045	10
590.2795	7
590.7971	14
591.1453	10
591.4363	17
591.824	12
592.1723	14
592.3401	11
592.5696	16
592.8555	12
593.2448	16
593.5931	14
593.975	23
594.3504	17
594.6884	20
596.2814	381
597.2738	35
597.5319	25
598.215	35
598.4283	23
598.825	17
599.2633	56
599.5287	43
599.822	15
600.0008	9
600.2193	15
600.4246	22
600.5675	11
600.8549	17
601.3718	13
601.7068	13
602.1189	13
602.4789	12
603.1109	18
603.4305	16
603.8089	15
604.3383	13
604.9052	19
605.4609	24
606.492	24
607.2275	27
607.6756	25
609.069	42
614.323	999
614.9913	614
615.5833	281
616.306	134
617.0902	80
617.7645	51
618.697	28
619.1842	18
619.567	18
619.9717	17
620.2103	10
620.5616	14
621.0257	10
621.2555	4
621.4663	5
621.7547	4
622.0013	3
622.2275	6
622.4471	4
622.7523	6
622.9661	3
623.1798	3
623.3599	3

NAME: Spheroidenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 582.44
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC)=O)C)C=C(C=CC=C(CCC=C(C)CCC=C(C)C)C)C
INCHI: InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
INCHIKEY: InChIKey=ZQFURSYWJPLAJR-FZFXUSNISA-N
COLLISIONENERGY: 3
FORMULA: C41H58O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000102; CAS 13836-70-9; LIPIDBANK VCA1039;
Comment: PrecursorMz=582.44, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 638
14.9749	2
25.9542	1
26.9583	7
27.9666	1
28.9713	5
30.9033	1
37.9419	2
38.9479	14
39.959	2
40.9662	50
41.9641	2
42.9622	22
44.9576	3
48.9166	1
49.9465	3
50.9453	7
51.9648	4
52.9652	17
53.9566	1
54.9765	38
55.9849	1
56.9866	5
58.9624	3
61.9426	2
62.9548	7
63.9607	2
64.9669	12
65.9675	2
66.9783	20
67.9766	4
68.9894	314
69.9877	1
70.9827	4
72.9835	999
73.2139	1
73.9632	3
74.9501	3
75.915	2
76.9502	30
77.9529	7
78.6845	1
78.9651	34
79.9786	6
80.9813	87
81.9893	1
82.9889	8
84.972	2
86.945	2
87.9509	1
88.9508	4
89.9507	1
90.9615	78
91.9644	8
92.9824	57
94.0002	3
94.9999	40
95.969	1
96.9963	3
97.954	1
98.9521	3
100.9517	2
101.9626	4
102.9679	13
103.9876	7
104.9886	106
105.9996	8
107.0061	44
108.0118	3
109.0131	19
111.0081	2
112.7818	1
112.9578	1
113.0629	1
113.9134	1
114.1798	1
114.4729	1
114.9536	38
115.1702	1
115.4575	1
115.9605	14
116.1743	1
116.3264	1
116.969	38
117.9828	8
118.9802	94
119.9862	6
120.9756	35
121.9568	2
122.9869	9
124.9626	2
125.544	1
125.9543	2
126.9441	16
127.3816	1
127.9513	43
128.2392	1
128.4929	1
128.952	54
129.3784	1
129.9605	22
130.4516	1
130.967	61
131.2021	1
131.4256	1
131.9748	16
132.9772	73
133.323	1
133.9763	4
134.9747	12
135.9376	2
136.9877	8
137.8944	1
138.9344	6
139.9362	2
140.1161	1
140.5535	1
140.947	33
141.9503	32
142.9619	65
143.9759	23
144.2957	1
144.5292	1
144.9778	91
145.3012	1
145.4603	1
145.9793	6
146.9825	28
147.9715	2
148.1191	1
148.9767	3
149.9742	2
150.9726	4
151.132	1
151.9362	14
152.2504	1
152.961	19
153.9709	11
154.971	32
155.9967	23
156.9979	58
157.7002	1
158.0014	9
158.9883	139
159.2765	1
159.5827	1
160.0142	4
161.0028	13
162.0063	1
162.9865	2
163.9627	3
164.9901	35
165.3239	1
165.4516	1
165.9954	10
166.4055	1
167.0109	31
168.0152	9
168.4569	1
169.0283	37
170.0291	11
170.2786	1
170.4238	1
171.0279	27
172.0268	8
172.6195	1
173.0365	14
174.0362	1
174.7403	1
175.0345	5
176.0072	3
177.0069	3
177.9748	13
178.9914	25
180.0019	11
181.0111	28
182.0236	12
182.2996	1
183.0219	35
183.2675	1
184.0154	7
184.4187	1
185.034	21
185.4436	1
186.0396	2
186.2014	1
187.0404	8
187.7077	1
188.0098	2
188.9853	9
189.3639	1
189.9456	3
190.5296	1
190.9992	11
191.99	10
192.9944	18
193.3664	1
193.5084	1
194.0123	11
195.013	35
196.0157	11
197.0265	39
197.2844	1
197.8318	1
198.0556	4
198.4594	1
199.0353	13
199.8401	1
200.0422	2
201.0414	3
201.3184	1
201.9857	6
203.0106	8
203.3565	1
204.0128	4
205.0162	9
206.0221	8
207.0196	15
208.03	9
208.3761	1
209.0402	27
209.3018	1
209.657	1
210.0268	7
210.5489	1
211.0359	20
211.7857	1
212.0614	5
213.0473	8
214.06	1
215.0192	6
216.0217	4
216.3242	1
217.0323	7
218.0308	4
218.3274	1
218.4753	1
219.0312	10
220.0501	6
221.0666	14
222.0676	4
222.7234	1
223.094	12
223.4092	1
224.0772	2
225.0795	8
225.4408	1
226.092	3
226.3972	1
227.0889	3
227.2797	1
228.1153	2
229.0693	6
230.0876	3
231.0709	7
232.0988	2
233.0973	8
234.092	4
235.0975	9
235.5661	1
236.0778	3
236.4222	1
237.1118	8
237.3695	1
237.6835	1
238.0921	2
239.0782	6
240.0585	1
241.0635	2
242.0799	2
242.1843	1
243.0766	4
244.0763	2
245.0709	5
245.1998	3
245.7717	1
246.0951	3
247.0966	9
248.0908	2
249.0979	12
250.1137	3
250.5652	1
251.111	8
251.9333	1
252.1414	2
253.1079	4
254.0873	1
254.7561	1
255.0978	3
256.0555	2
257.0851	4
258.1066	2
259.1215	4
260.1093	2
261.1059	5
261.4999	1
262.1202	2
263.1244	7
263.5936	1
264.175	3
265.1483	5
266.0692	1
266.2164	1
267.1608	2
268.064	1
269.112	2
270.1021	2
270.2305	1
271.1492	3
272.1174	2
273.1518	3
274.1507	1
275.1567	4
276.1616	2
277.1225	2
278.1033	2
278.2352	1
279.111	2
280.1724	1
281.1125	1
282.1681	1
283.1235	2
283.3216	1
284.1241	1
285.1116	2
286.1	1
286.5655	1
287.1225	3
288.0495	1
288.2451	1
289.1674	3
290.2103	1
291.123	3
291.9228	1
292.2753	1
293.1548	1
294.0452	1
295.1314	1
296.096	1
296.9426	1
297.1687	1
298.1281	2
298.8264	1
299.1378	3
300.066	2
301.1269	2
302.1295	1
303.1331	2
304.1919	1
305.1599	2
307.0012	1
307.2539	1
308.2134	1
309.3164	1
310.0291	1
310.2403	1
311.1487	2
312.1132	1
312.5012	1
313.1811	2
313.3047	1
314.1311	1
315.0997	1
316.147	2
316.2396	1
317.1407	2
317.3338	1
318.1552	1
319.0573	1
319.2179	1
320.15	1
323.1142	1
323.9789	1
324.1468	1
325.1541	1
326.1382	1
327.2231	1
328.1126	1
329.1951	2
330.2112	1
331.2195	1
332.1671	1
333.222	1
335.2307	1
336.087	1
337.258	1
338.1755	1
339.1201	1
340.1343	1
341.1359	1
341.3146	1
342.1186	1
342.3391	1
343.1914	2
344.1971	2
344.3766	1
345.2299	1
345.3427	1
346.1472	1
346.3005	1
347.2279	1
349.3046	1
353.2505	1
354.2137	1
355.1977	1
356.1598	1
356.2728	1
357.2173	2
359.2865	1
363.1865	1
365.2365	1
369.2822	1
370.2475	1
371.2443	3
372.2284	3
377.195	1
379.2437	2
382.4984	1
382.6349	1
383.2246	2
383.7069	1
383.9551	1
384.293	2
384.4766	1
385.2734	2
386.0639	1
386.2717	1
386.4489	1
387.2566	1
388.4815	1
389.2225	1
391.1026	1
398.2499	1
399.0787	1
399.3139	1
400.1884	1
401.3403	1
402.2343	1
403.375	1
411.3444	1
413.3138	2
413.4534	1
414.3852	1
415.2601	1
417.1526	1
417.4633	1
424.2563	2
424.4168	1
425.1641	1
425.345	1
426.2675	1
427.2898	1
427.4772	1
428.2873	1
429.3533	2
429.5435	1
430.3282	2
430.4935	1
431.3081	1
432.3145	1
433.222	1
438.1575	1
440.2123	1
440.3593	1
442.3118	1
443.3114	1
444.0414	1
444.3168	2
445.2859	34
445.6884	1
445.946	1
446.2679	1
446.4841	1
447.0744	1
447.4027	1
449.2344	1
452.3245	1
453.3307	1
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455.289	1
458.2871	1
458.5386	1
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459.386	2
466.2727	1
467.3097	1
468.017	1
468.3589	1
469.0363	1
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471.3201	1
471.8064	1
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476.3096	2
476.5474	1
479.2704	1
479.5626	1
480.2435	1
480.5507	1
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481.676	1
482.3134	1
482.4477	1
488.3679	4
488.5855	2
488.694	1
489.0622	1
489.9571	1
490.4216	7
491.0482	1
492.1852	1
492.9932	1
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528.4156	1
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535.4865	1
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535.8314	1
538.3716	2
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539.1368	1
539.369	1
539.569	1
541.2681	1
542.0448	1
542.7815	1
543.0831	1
543.5197	1
544.2486	1
546.1103	1
547.0409	1
547.6635	1
547.925	1
548.2589	1
549.2831	1
549.6992	1
550.5356	5
550.8179	1
551.4435	1
551.5908	1
552.4358	3
552.6967	1
554.0623	1
554.239	1
554.4935	1
554.7216	1
555.556	1
557.5755	1
559.8359	1
560.5001	1
560.6434	1
560.9652	1
561.4354	1
561.7379	1
562.0389	1
562.4378	1
562.9187	1
563.3553	1
563.822	1
564.5499	10
564.7489	5
564.938	1
565.5567	2
565.8664	2
566.4987	3
566.7435	1
567.4978	10
567.749	4
568.4969	2
568.7567	1
569.0515	1
569.4269	2
569.686	1
570.212	1
570.5689	1
571.0822	2
571.5568	1
571.7945	1
572.1964	2
572.4055	2
572.5911	1
572.8924	1
573.1979	2
573.5006	2
573.8618	2
575.2661	3
575.5245	3
575.8094	3
576.4534	3
577.0403	4
582.4973	999
583.1386	130
583.8684	51
584.7266	26
585.5349	14
585.9166	9

NAME: Torularhodin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 564.4
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)=C(C)C=CC=C(C=CC=C(C)C=CC=C(C)C(O)=O)C
INCHI: InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)/b11-10+,19-12+,20-14+,22-13+,25-15+,29-28+,31-17+,32-18+,33-21+,34-23+,35-24+,37-26+
INCHIKEY: InChIKey=NESPPCWGYRQEJQ-VATUXEBJSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000103; CAS 514-92-1;
Comment: PrecursorMz=564.4, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 715
0.1594	1
0.7738	1
5.2221	1
9.9677	1
14.8752	1
15.0143	1
17.0389	2
22.8667	2
24.1084	1
25.7825	1
26.0086	2
27.0093	21
28.0248	4
29.0187	28
30.0316	1
30.9243	1
35.9957	1
36.9966	5
37.2009	1
37.643	1
37.9944	12
39.0071	72
39.6441	1
40.0108	8
41.0203	175
42.0116	4
42.5311	1
43.022	110
44.0069	1
44.9719	11
48.4151	1
49.0146	2
50.0057	23
51.0049	63
52.002	15
53.0158	106
53.4724	1
54.0205	6
55.0294	258
56.0344	7
57.0386	37
58.0224	1
58.9656	1
60.0466	1
61.002	4
61.9953	15
63.0043	53
63.4233	1
64.001	12
64.3401	1
65.0231	93
65.689	1
66.0398	24
67.0234	125
67.9903	4
69.0377	376
69.5123	1
70.0564	4
71.0315	13
72.0184	2
72.5514	3
73.0085	3
73.58	1
73.997	11
75.0046	22
75.4125	2
75.9908	10
76.5429	1
77.0194	290
77.6674	2
78.0278	54
79.018	258
80.0422	26
81.0356	264
82.0142	7
82.3414	1
83.0482	62
84.0372	4
85.0414	6
86.0013	7
87.0066	14
87.3152	1
87.769	1
88.031	3
88.9814	27
89.4191	2
90.0311	15
91.0334	652
92.0495	56
93.0448	344
94.0498	24
94.4794	2
95.0606	261
96.0165	4
96.5633	2
97.0405	32
98.0264	15
98.5519	1
99.0233	9
100.1306	2
101.0087	12
101.3109	3
102.0546	47
103.0449	109
104.0566	48
104.3855	1
105.0531	759
105.5817	1
106.0685	55
106.4382	1
107.0655	292
108.0685	17
109.0731	100
110.0543	4
110.3724	1
111.0424	63
112.0293	4
112.4043	1
113.0312	12
113.5107	4
114.0266	13
114.3213	7
115.0328	352
116.0286	122
117.0352	342
118.0285	60
119.0381	703
120.041	50
121.0453	200
121.5601	4
122.0618	11
122.5355	1
123.0406	60
123.9124	6
124.5388	2
124.9883	12
126.0101	15
127.0102	133
128.0075	435
129.0115	486
130.0071	165
130.4638	4
131.019	408
132.0115	87
133.0326	297
134.0508	23
135.0033	48
135.6308	2
135.9977	10
137.0302	42
137.4265	1
138.0048	5
138.9969	63
140.0245	22
141.0104	347
142.014	309
143.0227	537
144.0324	169
145.0321	450
145.4913	3
146.0424	47
147.0426	169
148.0049	8
148.3625	4
149.0223	23
149.9487	9
151.0279	36
152.0397	154
153.0357	218
154.0424	99
155.0471	363
156.0612	241
157.0691	481
158.0736	90
159.0874	278
159.5342	3
160.1203	33
160.4184	5
161.1006	92
162.0958	12
163.0284	34
164.018	29
165.0676	329
166.0645	114
167.0875	262
168.0902	125
169.0845	325
170.0937	106
171.0936	260
172.1212	56
173.1042	109
174.136	24
175.1161	80
176.06	34
177.1265	66
178.0745	165
179.0658	264
180.0676	100
181.0842	296
182.0745	117
182.4645	7
183.0882	299
184.0583	47
185.1003	143
186.1402	27
186.3827	4
187.0892	68
188.086	18
189.0676	95
190.0684	43
191.0755	131
192.0659	125
193.0727	258
194.08	125
195.0793	288
196.0921	102
197.0881	213
198.1005	43
199.1092	73
200.1183	33
201.0776	44
202.072	94
203.0783	149
204.0809	51
205.0854	152
206.0889	113
207.0915	183
208.0815	86
209.0995	218
210.131	40
210.5081	4
211.1254	84
212.1115	13
213.1545	51
214.075	16
214.4543	2
215.1059	117
216.1156	47
217.088	86
218.1087	56
219.1196	114
220.1165	71
221.1327	149
222.1377	48
223.162	90
224.101	15
225.1421	39
225.5901	4
226.1385	25
227.1412	55
228.1179	33
229.1403	89
230.1427	46
230.599	6
231.1601	126
232.1328	44
233.1335	111
234.1521	37
235.1579	101
235.5583	5
236.1713	25
237.1604	56
237.6165	2
238.109	12
239.1542	63
240.1283	33
241.1712	55
242.1942	30
243.1518	79
244.1389	29
245.1512	73
246.1404	40
247.1753	91
248.1491	28
249.1671	75
250.1664	25
251.2114	44
252.1294	33
253.1707	51
254.1742	19
255.1692	55
256.1366	27
257.1909	52
258.1634	31
259.1801	70
260.1443	25
261.1998	67
262.1793	19
262.5818	3
263.2075	42
264.2405	25
265.1929	42
266.1514	21
267.1925	55
268.2222	23
269.2198	80
270.147	30
271.1923	56
272.17	15
273.1928	39
274.1614	12
275.1833	31
276.1774	19
277.1939	23
278.1577	15
279.2218	36
280.2199	26
281.2154	52
282.2096	32
283.2114	51
284.187	23
285.1789	34
285.633	3
286.2596	11
286.5294	4
287.2285	33
287.6473	1
288.1792	12
288.6979	3
289.174	28
289.7916	7
290.2677	7
291.2453	38
292.195	11
293.1921	28
294.2471	15
295.165	40
296.1805	23
297.208	42
298.193	23
299.1708	22
300.168	12
301.2497	15
301.5851	4
302.1867	12
303.22	19
304.1456	13
305.2326	31
306.2562	9
306.6586	4
307.1913	25
308.1901	16
309.201	24
309.8021	1
310.2758	16
311.2057	22
312.1654	8
313.2467	19
314.1579	12
314.6706	3
315.2559	28
316.1985	11
316.5691	3
317.2036	25
318.2801	7
319.1669	16
319.5658	2
320.2363	12
321.2213	26
321.7169	3
322.2377	15
323.1697	9
323.5289	2
324.2681	7
324.6244	1
325.2509	15
325.4454	7
326.2443	8
326.7314	5
327.2483	18
327.7592	7
328.1603	4
328.6208	3
329.2537	19
330.2418	14
331.2483	26
331.7735	2
332.2557	14
333.3092	20
334.1952	9
334.4431	4
335.2491	38
336.1843	9
337.0321	7
337.2727	7
337.6588	1
338.0939	4
339.2762	9
340.1854	15
341.2195	12
342.2032	7
343.2242	17
343.9184	1
344.3153	9
345.2579	20
346.2586	23
347.2937	12
348.207	10
349.2587	12
350.1901	9
351.2481	11
352.2751	8
353.3126	8
354.1656	8
355.2793	13
356.2071	10
356.5988	1
357.3465	19
358.2452	8
359.2762	25
360.2314	10
361.2612	22
362.2733	8
362.5337	1
363.2661	5
363.869	1
364.2487	4
364.5747	1
365.282	7
366.1934	10
366.5746	2
367.3387	9
367.6768	3
368.4067	4
368.9519	4
369.299	10
369.5255	4
370.2198	6
371.3851	12
371.8112	1
372.2951	4
373.3374	17
374.2965	23
375.1708	8
376.3491	9
376.6307	3
377.1804	3
378.2681	3
378.7956	1
379.3575	12
379.7628	2
380.3426	15
380.7122	1
381.2966	12
381.7214	1
382.2283	5
383.3226	15
384.2784	7
384.5826	2
385.2999	12
385.9442	3
386.3574	12
387.2777	24
388.2981	3
389.2903	8
390.1602	5
391.2989	8
391.6302	4
392.3033	9
392.8885	2
393.296	4
393.4796	2
394.3455	9
395.3174	11
396.2761	4
397.3304	15
397.7919	1
398.4102	13
399.3184	17
399.6067	4
400.3506	11
401.2246	4
401.8566	2
402.284	7
402.9295	1
403.4568	9
404.3589	3
404.5572	1
405.1537	4
405.4355	4
406.3139	25
407.3788	4
407.9889	3
408.3797	12
408.7795	4
409.3718	7
409.8148	1
410.3415	7
411.3741	17
412.3276	16
413.2812	11
414.1156	10
414.3738	12
415.2142	4
415.6008	1
415.7845	1
416.3413	4
416.9161	2
417.37	4
417.7238	4
418.1136	4
418.5078	4
419.3575	15
419.9295	4
420.3234	4
420.7411	1
421.326	4
421.608	4
422.3943	15
422.7883	1
423.4001	8
424.0956	2
424.6389	1
425.3135	19
426.3987	14
427.3721	31
428.241	9
428.9457	2
429.2638	7
429.5295	1
429.9283	1
430.5465	4
430.8093	1
431.3992	6
432.2879	1
432.603	7
433.4918	4
434.3716	5
435.1544	4
435.5309	2
435.8716	3
436.39	6
437.4584	10
438.346	11
438.6838	3
439.3593	5
440.268	12
440.7463	3
441.3846	15
442.3682	15
443.2233	17
443.8094	5
444.1712	7
444.5226	4
445.1805	12
445.4541	6
445.8294	1
446.3633	6
446.9809	6
447.4864	4
448.2941	6
449.3515	15
449.9753	4
450.4884	9
452.5455	12
453.3654	23
454.3066	17
455.2779	14
456.262	11
457.3985	26
458.3873	72
459.0968	5
459.4777	2
460.0453	1
460.3232	3
460.5667	1
461.1971	2
461.4601	2
462.2325	4
462.5731	4
463.4158	11
463.6908	4
464.1615	4
464.5664	7
465.3794	28
466.297	8
467.0428	3
467.424	7
468.3058	9
469.3731	7
469.6886	7
470.1924	13
470.4749	8
470.8248	4
472.3423	591
473.4249	4
473.8167	4
474.21	4
474.4896	4
475.031	8
475.3899	5
475.8042	5
476.1916	2
476.5864	4
477.3492	4
478.4113	13
479.3223	7
479.8488	3
480.4248	6
481.2597	5
481.7833	1
482.3785	7
482.7822	1
483.3055	9
484.3326	14
485.3659	52
486.1734	2
486.9017	2
487.4879	4
487.977	2
488.5289	6
489.1855	4
489.6567	4
490.0949	3
490.4674	2
491.3425	9
492.3134	5
492.5633	2
493.3652	12
494.2479	9
495.4569	10
495.6709	4
496.3039	4
496.657	4
497.3185	2
497.7944	4
498.2	3
498.9289	1
499.4392	1
500.4047	5
501.3133	4
502.0722	3
502.4929	2
503.4959	9
504.4301	17
505.315	2
505.5786	1
506.2179	2
506.5653	2
507.1942	4
507.5881	7
508.0822	4
508.4378	8
509.3398	2
509.7939	4
510.4003	1
510.7527	2
511.0769	1
511.6415	3
512.0687	1
512.4914	1
512.82	1
513.2069	1
513.6357	1
514.0286	2
514.4633	3
514.8936	1
515.152	1
515.6301	3
516.4788	7
516.9882	1
517.4634	10
518.5348	17
519.4523	41
519.8931	6
520.4446	9
520.7644	4
521.4519	10
522.0736	3
522.4144	9
523.1647	5
523.8538	4
524.4039	2
525.2545	2
525.5056	1
525.9406	4
526.8719	2
527.2248	4
527.5956	2
528.3655	7
528.6541	3
529.4376	5
530.0507	3
530.5576	4
530.9254	8
531.4592	21
532.337	7
533.4677	19
534.4383	23
534.8541	4
535.5121	42
536.4231	24
537.1336	5
537.4717	3
538.2435	4
538.5771	3
539.3506	2
539.7784	2
541.1219	11
542.4147	9
543.3738	17
546.5298	253
547.5355	62
549.4858	999
550.6293	23
551.7962	20
553.4544	22
564.4062	999
566.0281	703
567.1193	298
568.0612	142
569.4515	56
570.8	30
571.9738	17
573.2747	9

NAME: Tunaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C2)C=C(C)C(C2(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C1(C)C)C(C)=CC(O)C1
INCHI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
INCHIKEY: InChIKey=BIPAHAFBQLWRMC-DKLMTRRANA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000104; CAS 12738-95-3;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 739
15.0166	3
22.98	2
24.9934	1
25.995	5
27.0147	44
28.0123	3
29.0258	45
30.0119	1
31.0069	6
36.9783	2
37.9967	17
39.0201	116
40.0275	12
41.0343	210
42.0196	8
43.027	174
44.0111	3
45.0267	7
48.9917	1
50.0129	23
51.0113	64
52.0211	30
53.0297	153
54.0349	12
55.0465	333
56.0519	7
57.0509	52
57.4947	1
58.0502	2
59.0448	45
60.0488	1
61.0244	3
61.6142	1
62.0198	14
63.0157	53
64.0263	13
65.0328	113
66.0313	24
67.0505	185
67.5214	1
68.0617	12
69.0476	221
70.0201	3
71.0433	141
72.0336	1
73.0517	3
74.0167	12
74.3051	1
75.0315	19
75.994	15
77.0325	332
78.0307	73
78.5092	4
79.0431	344
80.0497	72
80.4847	1
81.0605	467
81.6184	1
82.0377	67
83.0515	114
84.0554	10
85.0632	30
86.0039	6
86.2642	1
87.0193	7
88.0602	5
89.0295	40
89.3468	6
90.0639	15
91.0584	773
92.0655	113
93.0762	498
94.0875	46
95.0641	628
96.0661	37
97.0703	183
98.053	12
99.0899	6
100.0897	3
100.57	2
101.0285	13
101.4743	3
102.0649	46
103.0677	143
103.4928	3
104.054	68
105.0764	999
106.0821	108
107.0859	448
108.0692	57
109.0966	316
110.0633	20
110.5525	2
111.0821	59
112.0559	6
113.0018	9
114.0147	18
115.0452	396
116.0479	156
117.0574	450
118.0698	101
119.0755	925
120.0747	112
121.0752	509
122.0663	32
123.0628	494
124.0728	15
124.5043	2
125.0801	25
125.5625	4
126.0398	21
127.0469	134
128.0404	438
129.0432	576
130.0555	248
131.0554	637
132.0592	175
132.4964	6
133.0724	521
134.0649	62
134.4495	4
135.0695	271
136.0703	34
137.0639	125
137.4515	3
138.0725	80
139.0448	101
140.079	28
141.0437	359
142.0496	353
143.0579	727
144.0686	267
145.0762	890
146.0709	96
147.0762	299
148.0603	47
148.4982	1
149.0885	77
150.0647	23
151.0864	68
152.0643	143
153.0585	186
154.0746	113
155.0776	400
156.0899	282
157.1016	598
158.1128	119
159.1066	328
160.1054	47
161.1064	207
161.5945	6
162.1195	24
163.108	49
164.151	18
164.5045	5
165.0944	302
166.1036	108
167.1079	291
167.4764	8
167.6974	4
168.1199	116
169.1154	397
170.1187	137
171.1326	320
172.1303	80
173.1329	171
174.0964	25
175.1416	104
176.0965	28
177.1303	34
178.0794	141
178.609	6
179.0932	270
179.5875	5
180.0962	132
181.0999	346
182.1057	133
183.0992	320
184.1077	73
185.1139	163
186.1322	29
186.6172	4
187.1138	70
187.665	7
188.1305	16
189.0847	91
190.0681	32
191.0764	136
192.0896	96
193.092	230
194.1178	117
195.0997	332
196.1051	82
197.1212	303
198.1033	43
199.1204	110
200.0847	32
201.139	61
202.0625	70
203.0976	78
204.0971	41
205.0971	90
206.1063	98
207.1001	175
208.1059	99
209.1166	233
210.1408	58
211.1249	121
212.1137	29
212.4357	4
213.1277	70
214.1277	22
215.1063	77
216.1304	51
217.1172	87
218.1378	35
218.4287	5
219.1298	119
220.131	55
221.134	144
222.1476	58
222.6342	9
223.1588	121
224.1514	27
224.4561	5
225.1503	49
226.1627	29
226.6851	3
227.1492	52
227.52	5
228.1566	38
229.1572	55
230.1355	27
230.5671	2
231.1709	71
232.1543	39
233.1745	96
234.1703	37
235.1855	82
236.1878	24
237.1657	51
238.1966	18
239.1752	52
240.16	21
241.1539	39
241.6093	3
242.1643	22
242.488	4
243.1457	40
244.1788	22
245.177	66
246.1682	25
247.1847	70
248.184	27
249.1894	50
250.2113	16
251.1763	27
251.6714	2
252.2033	28
253.1806	35
254.1759	19
254.7065	3
255.2033	21
256.175	18
256.7176	2
257.1544	29
258.168	26
259.2201	42
260.2077	23
260.6803	1
261.1986	43
262.209	28
263.2063	39
264.232	18
264.6403	3
265.2491	26
266.2105	18
267.1854	24
267.7253	2
268.1916	13
269.2069	25
270.2092	11
270.6772	3
271.228	23
271.7242	2
272.2219	13
273.2173	31
273.7512	2
274.2026	13
274.8311	5
275.234	39
276.2198	8
276.6405	4
277.2325	28
278.2809	10
278.82	2
279.2454	21
279.6354	1
280.2589	9
281.246	17
282.2201	13
282.7745	3
283.2151	19
284.2133	13
284.7118	2
285.1866	14
285.5713	1
286.2356	15
287.2138	17
287.6741	2
288.2234	12
289.2494	23
290.2711	15
291.2279	21
292.1953	11
293.2177	11
293.7209	1
294.2167	10
295.2351	11
295.4853	3
296.2182	5
297.243	7
297.834	2
298.2295	8
298.7392	1
299.2415	16
300.2699	9
301.2407	10
302.1332	6
303.2661	22
304.2183	8
304.6217	1
305.1899	12
305.5015	3
306.239	10
307.1977	13
308.1788	7
308.7504	1
309.2018	12
310.1982	6
311.1948	4
311.584	3
311.8737	1
312.2748	9
313.2376	9
313.5765	1
314.3344	6
314.7209	2
315.2531	11
316.2299	5
317.2381	9
318.1289	5
318.3744	2
319.261	13
319.5987	2
320.2013	6
321.2594	9
322.206	5
322.5707	1
323.1945	10
323.7707	1
324.2442	2
325.2211	6
326.2131	3
326.6078	2
327.32	9
328.1857	6
329.1305	6
330.2767	9
331.2592	14
332.1942	11
332.8519	1
333.2999	7
334.2227	3
334.5056	1
334.9016	2
335.2886	9
336.4247	6
336.6526	1
337.36	3
337.9393	2
338.3102	6
338.7675	1
339.2621	5
339.9102	4
340.2812	3
340.773	1
341.235	9
341.5151	2
342.2261	7
343.2442	7
343.6706	2
344.0656	1
344.3594	6
345.1944	6
346.2562	10
347.2407	8
348.1909	6
348.4505	2
348.8549	1
349.3159	9
350.2829	6
351.3501	2
351.6665	1
352.1651	1
353.2833	3
354.3345	4
355.238	3
355.4098	1
355.8399	2
356.3134	6
357.2455	4
358.1554	5
358.8455	1
359.289	8
360.312	4
361.2814	9
361.6773	1
362.3122	6
363.1698	3
363.6375	1
363.9977	2
364.3712	3
364.8121	1
365.2545	8
366.3516	4
366.6401	2
367.2262	5
367.5865	2
368.1965	6
368.9516	1
369.315	9
369.6784	3
370.3005	7
370.8016	2
371.3311	6
372.2661	14
372.788	2
373.3378	5
374.303	12
375.2789	5
375.5748	3
376.349	4
376.7032	1
377.3938	6
377.6719	2
378.2863	5
378.7887	1
379.2387	4
379.454	4
380.3019	6
381.28	4
382.1669	4
383.2529	2
384.3196	6
385.0408	4
385.2907	5
386.2828	5
387.2975	6
388.3453	3
389.2554	10
390.2151	3
390.4456	2
391.2692	3
392.2501	5
393.3508	3
394.3874	4
395.2397	4
395.4719	2
395.8315	1
396.3199	3
397.2279	4
397.5066	3
398.2843	5
399.3109	3
400.3287	5
400.9448	1
401.4035	3
401.6013	1
401.9956	2
402.36	7
402.6733	1
403.312	12
404.3332	3
405.0845	3
405.3253	1
405.6335	3
406.1228	3
406.3817	3
407.1897	3
407.4635	2
407.8332	1
408.4438	1
408.8239	1
409.3822	4
410.3776	3
410.7593	1
411.3641	11
411.6904	3
412.3821	20
413.3598	13
414.3032	9
415.38	16
416.4015	8
417.3257	7
417.8889	1
418.2754	4
420.3715	6
420.7551	1
421.0548	2
421.4679	2
422.3167	2
422.5636	1
423.2912	2
424.1999	5
424.3856	2
424.6371	2
425.3438	2
426.1494	4
426.386	7
426.6795	6
427.3384	9
428.3763	59
429.3499	16
430.3925	74
431.3558	6
432.3357	6
433.0893	3
433.3726	3
434.3571	3
434.8726	3
435.2937	3
435.6219	1
435.9157	1
436.2545	2
436.5063	2
436.7401	2
437.3247	3
437.542	1
438.2121	2
438.7023	3
439.3785	6
439.7638	6
440.2901	10
441.1252	12
441.7115	3
441.944	1
442.3879	5
442.8633	3
443.3657	12
443.9821	3
444.3961	7
445.3141	7
446.4227	15
447.2508	2
447.6694	2
447.8944	1
448.37	1
449.5254	2
450.0912	2
450.5143	2
451.1071	2
451.6189	1
452.2733	3
452.5149	2
453.4035	5
454.3897	8
455.2935	5
456.2928	12
457.0349	8
457.5146	6
458.4772	9
459.053	6
459.6048	4
460.1971	3
460.647	3
460.9649	2
461.3384	1
462.2307	2
462.5157	1
463.1787	3
464.2632	3
465.1243	1
465.5638	2
466.5135	4
467.0537	2
467.4333	3
467.6898	1
468.3411	9
468.8858	2
469.378	3
470.3595	8
470.7017	1
471.3005	1
472.4457	5
472.9215	1
473.6151	3
474.0864	2
474.7094	5
475.3595	3
476.4465	138
477.0651	8
477.439	5
477.7032	1
478.424	6
479.1253	4
479.4407	1
479.6795	1
480.5145	3
480.9726	5
481.4382	3
481.8603	3
482.4536	8
482.9928	1
483.5453	7
484.4722	34
485.1157	3
485.4997	1
485.7442	3
485.9947	1
486.5392	2
487.1393	3
487.3688	3
487.5623	1
488.3454	5
489.4317	7
490.0979	1
490.485	2
490.7536	2
491.2833	3
491.864	1
492.3847	3
493.2222	5
493.5658	2
494.0521	4
494.4753	6
494.8671	3
495.0367	1
495.3819	1
496.4312	4
497.3018	6
497.9443	3
498.5013	3
499.321	1
499.8195	2
500.5177	3
501.3405	5
501.782	3
502.1409	3
502.8391	1
503.3933	2
503.7793	2
504.2764	6
504.9177	3
505.4493	1
506.331	5
506.5368	2
506.8342	1
507.079	1
507.4786	4
507.9128	2
508.4626	3
509.445	6
510.4029	4
510.8405	3
512.3031	30
513.2008	1
513.6145	2
514.4613	3
515.3411	3
516.954	2
517.1279	1
517.4218	1
517.7066	1
518.4966	3
519.2943	3
519.783	1
520.3183	3
520.7771	2
521.3859	4
521.9077	1
522.6859	5
522.9888	2
523.5767	3
524.334	8
524.5695	3
525.3058	4
525.6793	3
526.1667	2
526.8717	4
527.5616	5
528.2922	2
528.7182	3
529.0107	2
529.2672	3
529.8073	1
530.4103	4
531.3825	3
532.5483	9
533.282	3
533.6946	2
534.2108	5
534.5244	3
535.4383	10
536.1991	2
536.6463	2
536.9554	1
537.4417	6
538.3692	14
538.809	1
539.3884	6
539.9122	3
540.4886	6
540.9284	3
541.3907	5
541.8275	4
542.5721	9
543.3647	11
543.8182	6
545.4306	16
546.0552	15
546.6618	11
547.3465	11
547.824	15
548.3856	18
549.533	36
550.485	230
551.4808	43
552.4661	41
553.4583	37
555.1409	12
555.9553	13
559.5731	28
568.4344	999
570.4875	245
571.322	99
572.29	41
572.8019	20
573.8856	14

NAME: Violaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: O(C(C)21)C1(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(O4)(C4(C)3)C(CC(C3)O)(C)C)C)C)C)C)C(CC(C2)O)(C)C
INCHI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
INCHIKEY: InChIKey=SZCBXWMUOPQSOX-WVJDLNGLSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000105; CAS 126-29-4; LIPIDBANK VCA0060;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 434
14.9977	4
26.9913	22
28.9982	30
30.9874	5
37.9752	7
38.985	62
39.9912	6
40.9951	164
41.9888	4
42.9754	999
44.0009	3
44.9864	8
49.9799	14
50.9851	36
51.9911	13
52.9945	78
53.9952	5
55.0065	206
56.0201	5
57.0188	98
58.9987	24
60.9768	5
61.9738	9
62.9816	30
63.9915	8
65.0057	61
66.002	11
67.0034	112
67.9964	7
69.0044	227
69.9837	13
70.9901	104
72.9762	3
73.9738	6
74.9748	15
75.9721	8
76.9818	193
77.9913	41
78.9946	198
80.0068	27
81.0046	213
81.997	12
83.0063	196
84.998	185
85.9731	5
86.9779	244
87.9628	5
88.9964	22
90.0053	10
90.994	444
92.0041	39
93.0083	321
93.9979	21
95.0101	234
95.9827	10
97.0021	58
97.9741	6
98.9881	17
100.9798	12
101.9854	22
102.9917	85
103.9926	41
105.0052	631
106.0075	56
107.0165	312
108.0174	29
109.0143	265
109.9994	11
110.9973	50
111.982	3
112.9932	59
114.0023	7
114.9794	257
115.9817	95
116.9856	250
117.9886	46
118.9931	568
119.994	53
120.9977	281
121.9613	25
122.983	221
123.9669	5
124.9801	114
125.9605	18
126.9611	102
127.953	320
128.9767	403
129.9775	161
130.9821	403
131.9804	86
132.9888	404
133.9857	32
134.9863	164
135.9714	35
136.9744	68
137.9642	6
138.9667	74
139.96	14
140.9582	276
141.9679	273
142.9735	491
143.9867	164
144.9906	573
145.9994	70
147.0015	224
147.9785	24
148.9917	97
150.015	13
150.9819	81
151.9811	114
152.9825	157
153.9953	80
154.996	383
156.0015	213
157.0119	564
158.0179	113
159.0169	419
160.0023	61
161.0215	123
162.0152	15
163.0243	71
164.0011	25
165.0026	272
166.022	80
167.0185	212
168.0276	88
169.0389	301
170.0483	134
171.0505	328
172.0444	65
173.0471	158
174.0372	25
175.0387	120
176.0063	22
177.0211	37
178.0075	139
179.0184	236
180.022	100
181.0264	278
182.0261	104
183.0278	303
184.0381	61
185.0344	212
186.0367	39
187.029	97
188.0112	16
189.0033	80
189.9921	30
191.0002	102
191.9955	89
193.0021	260
194.0013	109
195.0172	274
196.0202	86
197.0278	249
198.024	49
199.0301	126
200.0071	25
201.0332	55
201.9843	54
202.9831	82
203.9946	30
204.9945	107
205.999	69
207.0094	179
208.015	75
209.0156	196
210.0235	56
211.0211	136
212.0205	27
213.0326	78
214.0031	19
215.0053	89
215.9998	37
217.0207	84
218.0134	38
219.0094	115
220.0275	57
221.0285	179
222.0421	37
223.0494	128
224.0367	30
225.0462	74
226.0015	24
227.0583	40
228.0391	22
229.0298	68
230.0333	33
231.044	96
232.0483	48
233.0455	112
234.0655	39
235.068	91
236.0669	25
237.0661	76
238.074	14
239.0493	39
240.0525	9
241.0464	42
242.0626	17
243.038	50
244.0495	23
245.0641	50
246.0653	40
247.0848	75
248.0634	27
249.0725	55
250.0449	12
251.0919	44
252.0498	21
253.0824	37
254.0795	12
255.0797	34
256.0913	12
257.0798	47
258.0865	17
259.0754	50
260.0739	15
261.1113	50
262.1269	10
263.1071	49
264.1041	9
265.1124	34
266.0879	9
267.0775	24
268.1143	10
269.0921	35
270.1185	14
271.0969	59
272.1031	15
273.1	42
274.1013	15
275.1195	37
276.1145	10
277.1014	31
278.1307	7
279.113	23
280.0595	5
281.0769	16
282.0822	6
283.0973	25
284.067	10
285.1105	39
286.1098	24
287.1177	38
288.0871	5
289.1219	25
290.1139	8
291.1075	18
292.1265	8
293.1151	16
294.1189	10
295.1288	15
296.1237	9
297.1119	23
298.0948	12
299.1016	41
300.1432	10
301.0991	15
302.0967	5
303.1294	15
304.065	5
305.126	13
306.055	3
307.0984	11
308.0835	3
309.0841	13
310.0891	4
311.0986	19
312.111	8
313.0944	20
314.1017	5
315.098	14
316.1266	3
317.1248	14
318.1259	3
319.1412	10
320.1679	7
321.0636	8
322.1605	3
323.157	14
324.1328	5
325.1033	13
326.1046	3
327.1494	12
328.1442	4
329.1335	6
331.1197	10
332.1767	3
333.1444	5
334.1472	3
335.1447	9
336.1003	3
337.1092	13
339.1205	4
341.1713	8
342.2018	3
343.1542	6
344.2354	4
345.1056	5
347.1458	6
348.1494	5
349.1545	8
350.157	4
351.1653	15
352.1667	40
353.1627	13
354.1574	6
355.1355	4
357.179	3
359.1335	4
360.2063	4
361.1866	7
362.1812	3
363.1339	7
364.1834	5
365.1799	12
367.1753	12
368.1174	3
369.2138	4
371.1658	4
373.1956	6
375.1067	7
377.212	9
378.1933	7
379.1635	9
380.1913	4
381.1757	5
383.1849	4
386.2873	3
387.1445	3
389.158	10
391.1552	8
392.2305	3
395.255	3
397.1779	5
399.2094	5
401.1711	4
402.169	4
403.2542	3
404.1862	3
405.207	4
409.1505	3
415.2318	3
417.2305	4
418.1984	7
419.2001	14
420.2118	8
421.2883	3
425.2733	3
427.215	5
429.2374	4
431.1596	3
432.1144	3
433.2001	3
434.2057	4
439.2536	3
441.2633	3
443.2987	4
444.1786	12
445.1895	8
448.1242	3
453.2843	5
454.2171	7
455.2867	3
457.2205	5
465.2674	3
469.2553	5
470.3118	5
471.2275	5
473.0704	15
480.147	7
481.2495	6
483.1982	3
484.1952	5
485.3234	5
486.1273	3
487.315	4
490.2747	5
491.1283	6
493.1969	3
494.1844	3
495.3327	3
496.2401	4
498.2749	3
499.2572	10
500.3283	8
501.1641	4
502.2383	4
503.0643	5
504.5263	5
505.2411	6
506.2365	5
507.2659	10
508.2036	13
511.2204	4
513.308	6
514.2716	7
515.1915	6
516.2722	3
520.2474	53
521.3036	8
525.2841	3
526.2445	16
528.5952	3
540.2785	7
541.151	5
542.2279	9
543.3768	3
546.9381	5
549.2761	5
551.4366	4
555.3183	6
556.2987	5
557.275	16
559.9754	4
560.9956	4
563.2224	4
564.302	9
567.3166	20
568.2495	5
569.2655	7
570.2646	17
571.3076	5
572.2856	12
575.6165	13
582.2683	474
583.3301	35
584.361	16
585.289	188
600.2722	999
604.2504	88
608.5012	20
609.7022	14

NAME: Cycloviolaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C1(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)3)(C(C)(C)4)OC(C4)C3)C)C)C)2)(C)(O)CC(O2)CC(C)(C)1
INCHI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(43-39)27-37(39,9)41)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(44-40)28-38(40,10)42/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40+/m0/s1
INCHIKEY: InChIKey=RZEVGLVRLUDYEA-AOXVFRMFSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000106; LIPIDBANK VCA0061;
Comment: PrecursorMz=600.42, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 594
14.0358	2
15.0443	9
26.0404	5
27.0441	45
28.0485	4
29.0499	32
31.0282	4
37.028	3
38.0353	7
39.0442	66
40.0541	10
41.049	155
42.046	14
43.0218	999
44.0148	3
45.0297	6
50.0192	13
51.0207	29
52.0257	11
53.0211	62
54.0172	4
55.0247	290
56.0412	9
57.0375	36
58.0108	10
59.0278	16
61.0136	2
62.0125	6
63.0101	25
64.0281	5
65.0167	51
66.0156	12
67.0247	99
68.0189	15
69.0155	238
70.0069	35
71.007	93
72.0364	1
72.9984	2
73.2104	1
74.0025	7
75.0165	10
76.0299	6
77.0179	164
77.568	2
78.0193	34
79.0239	175
80.0196	40
81.0222	210
82.0105	31
83.0387	374
84.0353	9
85.0157	47
86.0095	5
86.995	58
88.0223	3
89.0508	18
90.0358	7
91.0422	368
92.0333	38
93.0458	268
93.5393	1
94.047	22
95.042	313
96.0287	24
97.0381	124
98.0124	21
99.0247	11
99.9906	1
101.0181	7
102.0449	21
103.0418	68
104.0517	31
105.0496	488
105.5674	1
106.0437	49
106.4629	1
107.055	239
108.0442	44
109.0528	191
110.0434	9
111.0456	99
112.0156	3
113.0651	105
114.0411	7
115.0443	198
116.0306	68
116.4275	3
117.0512	200
118.022	44
119.0385	421
120.0365	59
121.0446	229
122.0183	33
123.0293	132
124.0418	8
125.0369	130
126.0362	21
127.0297	77
128.0245	217
129.0263	254
130.0295	103
131.0354	277
132.0251	90
133.0364	259
134.0213	28
134.5419	1
135.0277	129
136.0252	32
137.0194	45
138.0026	7
139.0426	243
140.0147	13
141.0262	184
142.0285	175
143.0318	344
144.0407	134
145.0402	481
146.032	55
147.0469	159
148.0215	24
148.4023	2
149.0503	53
150.0624	18
151.0621	52
152.0598	77
153.0733	143
154.055	53
155.0659	262
156.0703	132
157.0726	363
158.0668	85
159.0739	293
160.0609	254
161.0817	105
162.0824	14
163.0989	60
164.1073	17
165.0849	185
166.0934	61
167.0952	140
168.1023	66
169.1042	203
170.1068	82
171.1134	195
172.1064	51
173.1077	135
174.0871	22
174.4872	3
175.1141	66
176.1055	18
177.1021	29
178.0919	89
179.1005	166
180.1023	56
181.0957	545
182.0912	66
183.0995	200
184.0949	52
185.0984	151
186.1057	39
187.1106	72
188.107	21
189.0994	64
190.1061	24
191.0952	85
192.0879	54
193.0751	131
194.0965	72
195.0863	222
196.086	60
197.0969	185
198.0762	46
199.1036	90
200.1208	19
201.0972	43
202.0971	46
203.093	68
204.0878	22
205.0878	64
206.0991	50
207.0878	116
208.0986	102
209.1037	165
210.0924	37
211.1108	124
212.1113	33
213.1045	54
214.0936	14
215.097	51
216.1257	22
217.1178	56
218.1304	26
219.1109	68
220.1229	36
221.123	390
222.1437	37
223.1369	100
224.1476	28
225.1339	57
226.1113	17
227.1481	40
228.1217	21
228.5977	3
229.1548	50
230.1712	16
231.1397	48
232.1429	34
233.1456	146
234.1477	66
235.1485	72
236.1467	18
237.1406	52
238.1723	16
239.1669	37
240.1588	13
241.1355	27
242.1562	11
243.1492	26
243.5771	3
244.1488	17
245.1504	64
246.1758	135
247.178	133
248.1259	18
249.1805	56
250.1557	16
251.175	42
252.1712	14
253.1802	28
254.1959	13
255.179	22
256.1687	9
257.1837	31
258.2039	19
259.1911	57
260.193	21
261.1937	42
262.215	10
263.2132	36
264.163	12
265.2073	29
266.1953	7
267.1774	16
268.2148	8
269.1865	20
270.1805	7
271.1967	54
272.1786	27
273.1924	64
274.2001	41
275.2018	35
276.2085	16
277.1965	26
278.1919	8
279.2188	16
280.2271	6
281.1648	11
282.1957	10
283.2112	19
284.189	18
285.1971	69
286.1944	311
287.214	75
288.196	12
289.2146	25
290.2145	7
291.2068	16
292.2846	8
292.6023	3
293.2251	14
294.2065	5
295.214	19
296.2217	8
297.2187	50
298.1905	58
299.2148	131
300.1966	28
301.226	23
302.2225	5
303.235	14
304.2478	5
304.596	2
305.2323	12
306.2059	8
307.2479	11
308.2077	6
309.1883	17
310.1723	20
311.1866	74
312.1884	99
313.2047	46
314.1912	10
315.2126	10
316.1772	4
317.2119	8
318.2261	4
319.2421	11
320.1868	5
321.2128	11
322.2278	6
323.2144	23
324.1822	17
325.2025	37
326.2342	14
327.247	13
328.1392	2
329.2669	10
330.2453	3
331.2366	12
332.2154	2
333.2214	9
334.2276	6
335.2467	9
336.2484	10
337.2759	18
338.2493	12
339.2769	12
340.3158	5
341.226	6
341.5952	2
342.2063	3
343.2378	5
344.1612	6
345.3141	9
345.7218	2
346.2999	6
347.2158	10
348.3023	6
349.2536	15
350.2608	10
351.2458	27
352.2613	16
353.2578	29
354.3135	7
355.3678	6
356.3584	2
357.3109	7
357.6205	2
358.2875	2
358.5588	1
359.2993	6
360.3049	8
361.2772	11
362.2463	5
363.2635	21
364.2809	21
365.2889	48
366.2724	24
367.3381	6
368.2477	4
369.2275	5
369.7622	1
370.3592	3
371.3106	5
372.2781	5
373.3272	10
374.295	7
375.2454	12
376.2885	24
377.2855	29
378.3082	21
379.2814	121
380.2804	33
381.2831	4
381.9281	1
382.3432	2
382.6945	1
383.3204	3
384.4208	3
385.36	6
386.2769	5
387.2994	11
388.3476	7
389.2425	18
390.2254	10
391.2788	18
392.278	17
393.2868	5
394.0464	2
394.4829	2
395.2122	1
396.3798	2
397.2916	4
398.3379	2
399.3507	7
400.2564	16
401.3831	8
402.2314	6
403.328	11
404.3254	5
405.3902	3
406.4439	1
407.4384	1
408.0647	1
409.202	2
410.4116	1
411.2688	4
412.2911	4
413.2875	8
414.2922	6
415.3338	9
416.3131	5
417.3565	22
418.3152	18
419.2933	123
420.2602	5
420.7501	2
421.4674	2
421.8517	2
422.071	1
422.4009	1
423.2769	3
424.2634	3
425.3158	2
426.2993	9
427.315	4
428.3292	6
429.3371	9
430.2696	7
431.326	32
432.2962	106
433.2984	15
433.9261	1
435.2119	4
436.2481	4
436.6645	1
437.3692	2
438.106	1
439.3668	6
440.3232	10
441.3343	6
442.2701	21
443.323	7
444.2654	6
445.2511	21
446.2706	8
447.0417	4
447.4041	3
448.4607	2
449.3345	2
450.3881	2
451.2285	3
452.2437	2
453.3329	9
454.3306	13
455.2852	5
456.2992	7
457.2908	32
458.3211	10
459.3482	10
460.3545	3
461.2871	3
462.0063	2
462.483	2
463.2761	4
464.0403	1
464.5076	1
465.3313	5
466.3244	2
467.2526	3
468.5144	2
469.4621	2
469.7972	1
470.6519	1
471.2453	5
471.5131	3
472.4482	6
473.295	21
474.2767	37
475.4558	3
476.2499	3
476.7361	1
477.3891	5
478.2315	2
479.2713	3
480.2984	5
481.287	8
482.2661	1
482.6626	1
483.4539	5
483.9436	2
484.4492	1
485.3242	4
485.6662	2
486.2907	3
487.312	7
488.3413	3
489.2374	3
489.4702	1
490.2347	3
491.2209	6
491.5244	2
492.2537	11
493.346	12
494.3061	18
495.1864	2
496.3202	2
497.6417	2
498.3314	6
499.3483	16
500.3621	11
501.2958	13
501.814	4
502.5439	4
503.2371	2
504.2832	8
505.3231	9
506.3036	59
507.3307	7
508.3274	33
509.6323	2
510.2343	2
510.4783	1
511.488	2
512.363	3
513.4001	4
514.2768	3
515.4442	5
516.3563	23
517.8434	2
519.3564	10
520.3378	167
521.2912	15
521.9052	3
522.5432	1
523.3384	2
523.7761	1
524.3276	3
525.3634	2
526.3254	22
527.2507	8
528.2418	13
528.9186	1
529.467	2
530.4807	1
531.241	2
532.2162	2
532.5258	1
532.7199	1
534.3386	1
536.4869	1
537.6229	2
538.6755	1
539.5244	4
540.2851	6
541.3171	15
542.2961	18
543.2913	13
544.3266	6
545.1083	2
546.2562	6
546.6591	2
547.2579	1
547.5245	1
548.2646	1
549.6599	1
550.2717	1
552.1457	1
552.5568	1
553.8432	1
554.3298	2
555.3658	5
556.389	15
557.3158	57
558.4243	6
558.7921	2
559.4315	2
559.6885	1
560.1014	1
560.4533	1
561.0895	2
561.5731	1
562.3412	1
564.3899	5
565.6497	1
567.3408	9
567.7756	3
568.6967	1
569.4749	3
570.2708	2
570.8052	1
571.3893	3
571.6782	1
572.8819	8
573.9637	8
574.9268	7
577.41	11
582.4192	223
583.3939	20
584.3268	26
585.3643	139
600.318	999
604.8986	62

NAME: Zeaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
INCHIKEY: InChIKey=JKQXZKUSFCKOGQ-QAYBQHTQSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000107; CAS 144-68-3; CHEBI 27547; KEGG C06098; LIPIDBANK VCA0007; PUBCHEM 8363;
Comment: PrecursorMz=568.43, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 545
14.038	1
15.0388	6
26.0386	6
27.0448	54
28.0484	6
29.0524	71
30.0269	1
31.0298	10
37.027	4
38.0308	10
39.0434	99
40.043	8
41.0478	196
42.0583	4
43.0385	140
44.0503	4
45.0382	7
49.033	1
50.0157	17
51.0208	45
52.0215	14
53.0223	84
54.0353	4
55.0275	237
56.0214	3
57.0362	151
58.0076	1
59.0241	24
61.0525	2
62.0142	14
63.0115	40
63.4834	1
64.0118	9
65.0149	78
66.0149	13
67.02	154
68.0181	6
69.0247	204
70.0495	2
71.0087	48
72.0674	1
73.0186	2
74.0047	12
74.4947	1
75.0137	19
75.5236	1
76.0073	12
76.3248	2
77.0139	289
78.0148	56
79.0262	287
80.0281	32
81.0304	337
82.0279	7
83.0382	114
84.031	2
85.0252	183
86.0231	7
87.0147	9
88.0176	4
89.0319	36
90.0449	15
91.0409	671
92.0354	61
93.0489	481
94.0513	30
95.0564	305
95.7016	2
96.0376	10
96.5621	1
97.056	32
98.0217	4
98.4375	1
99.0533	7
100.0347	2
101.0351	10
101.3458	2
102.0439	38
103.0506	117
104.0435	54
105.0513	912
106.0437	89
107.0608	447
108.056	29
109.0609	226
109.5546	3
110.0634	9
111.041	31
111.5297	1
112.0481	1
113.0342	11
114.0244	14
115.039	338
116.0282	130
117.0391	355
118.0394	68
119.0398	971
120.0456	104
121.0489	324
122.0237	18
123.0392	75
124.0438	5
125.0497	14
126.038	15
127.037	131
128.0278	386
129.0252	478
130.0225	182
131.032	544
132.033	94
133.0367	495
134.0442	49
135.0378	223
135.9949	17
137.0262	50
137.984	7
139.0216	51
140.0397	20
141.0283	332
142.0318	333
143.0336	608
144.0406	197
145.0486	661
146.0506	62
147.0633	217
148.0394	22
149.0681	128
150.039	13
151.0822	54
152.0605	136
153.0607	193
154.0702	100
155.0652	370
156.0723	267
157.0788	583
158.0848	130
159.1015	366
160.1007	52
161.0965	113
162.0917	15
163.1103	52
164.0901	26
165.0905	300
166.0958	110
167.0977	264
168.0945	122
169.107	399
170.1075	157
171.1116	324
172.1107	65
173.1205	215
174.1139	25
175.1293	137
176.0843	31
177.0911	52
178.0901	163
179.0869	268
180.0885	117
181.0952	313
182.0953	119
183.096	356
184.0974	84
185.1022	178
186.1063	36
187.1023	86
188.0804	16
189.0833	102
190.0811	39
191.0781	116
192.0813	117
193.0823	230
194.078	123
195.0815	338
196.0942	95
197.0974	272
198.0853	37
199.0967	90
200.0582	21
201.0952	72
202.0721	89
203.0842	114
204.091	49
205.0853	124
206.0816	95
207.087	208
208.103	94
209.0964	241
210.1003	54
210.538	4
211.1178	111
212.101	20
213.1296	49
214.118	14
215.0996	100
216.1063	48
217.1091	117
218.1138	49
219.1161	132
220.1245	63
221.1218	145
222.1355	43
223.1409	103
224.157	29
225.1515	61
226.164	26
227.1316	39
228.1449	35
229.1298	84
230.1171	35
231.1282	93
232.1441	50
233.1457	114
234.1594	42
235.1501	102
236.1558	25
237.1604	65
238.1712	18
239.1633	55
240.1529	19
241.1487	47
242.117	22
243.1472	65
244.1601	33
245.1499	72
246.1415	39
247.1643	91
248.1815	24
249.183	65
250.1774	18
251.1795	38
252.1628	23
253.1581	38
254.192	17
255.1806	59
256.1694	26
257.179	59
258.1801	31
259.1786	67
260.1803	25
261.1823	66
262.189	21
263.2034	47
264.1754	9
265.183	31
266.1127	16
267.1887	35
268.1898	17
269.1867	51
270.1618	20
271.2079	45
272.1865	19
273.188	35
274.1942	15
275.2153	35
276.2117	15
277.2231	23
278.2303	12
279.2009	26
280.1525	12
281.1989	32
282.1909	14
283.2083	48
284.1815	21
285.2112	43
286.2012	16
287.1944	32
288.2352	10
289.2037	22
290.2064	10
291.2137	17
292.1591	10
293.2321	18
294.1705	7
295.2129	27
296.1888	15
297.1945	37
298.1975	18
299.1992	22
300.2249	10
301.2256	20
302.2339	9
303.2098	18
304.2097	9
305.183	16
306.1774	10
307.2164	18
308.1592	7
309.1838	19
310.228	13
311.1906	17
312.1802	9
313.1863	14
314.1912	7
315.2096	16
316.1732	7
317.2277	18
318.2095	8
319.2094	15
320.2094	8
321.2528	21
322.2755	9
323.2479	12
324.2054	6
325.2302	9
326.2373	6
327.1984	12
328.2625	6
329.2239	13
330.2347	6
331.2636	14
332.2184	7
333.2443	18
334.2734	5
335.2445	21
336.2546	12
337.2529	21
338.3036	9
339.2828	6
340.2787	4
341.2403	7
342.2693	6
343.1865	11
344.1949	7
345.2363	18
346.2211	8
347.2733	19
348.2166	14
349.2616	26
350.244	11
351.2655	16
352.2064	7
353.2192	8
353.6614	2
354.2963	5
355.3124	7
356.2419	7
357.2673	13
358.3077	8
359.2484	16
360.2025	8
361.2791	21
362.2587	28
363.3028	16
364.3036	13
365.2912	6
366.2012	2
367.3086	3
367.6927	2
368.3055	2
369.2278	7
370.2056	4
371.2732	9
372.1914	11
373.254	25
374.2698	8
375.2498	29
376.2555	12
377.2298	7
377.7484	1
378.2566	2
379.2775	4
379.6004	2
380.345	3
381.2869	4
382.2439	2
383.3192	4
384.2166	3
384.61	2
385.2668	7
386.2213	4
387.2567	16
388.2503	16
389.1917	24
390.2394	4
391.2513	6
392.2484	2
393.2831	6
394.3658	2
395.3108	3
395.8949	2
396.4626	3
397.3315	4
398.2139	3
399.3122	12
400.2023	5
401.2288	36
402.2765	16
403.2614	20
404.2972	7
405.2194	4
406.309	2
407.2655	2
408.3164	2
409.3271	2
410.3243	17
411.395	3
411.741	1
412.2547	2
413.3151	9
414.2798	10
415.2641	40
416.2634	14
417.2509	31
418.2564	6
419.2845	2
420.2558	2
421.3872	3
421.7271	1
422.2451	3
423.2963	8
424.2443	4
425.2477	3
426.133	3
427.2415	7
428.3006	26
429.3224	10
430.1586	4
431.2046	13
432.2866	6
433.2084	7
433.7809	3
434.385	2
435.2935	3
436.2395	5
437.3206	5
438.3627	3
441.1163	11
442.3418	6
443.791	4
446.6989	15
448.2072	7
449.2623	7
450.4647	4
451.3744	4
452.3622	3
454.5154	8
457.7891	10
459.9484	7
461.3882	18
462.2851	22
463.0891	5
463.5721	3
464.6432	1
465.3708	4
466.097	4
467.3319	3
468.2982	13
469.0951	3
469.4718	2
470.1997	3
470.8571	3
471.3869	2
472.271	4
474.3396	11
476.3185	999
477.338	11
478.0018	7
479.1311	5
479.9571	3
480.4513	4
481.2834	6
482.2703	6
483.3653	3
484.2935	2
484.5875	1
485.0764	1
486.1007	2
486.4112	1
487.3891	7
488.3221	18
489.3301	26
490.2497	2
491.2804	4
492.1881	3
493.3375	6
494.1868	5
495.4729	3
496.2323	6
496.564	2
497.3685	2
498.143	2
498.6293	2
498.952	1
499.3558	1
499.8737	1
500.3121	1
501.0132	1
502.0911	1
503.1556	1
504.2202	2
504.5491	1
505.2954	2
506.252	3
506.6199	1
507.2732	9
508.1819	11
508.4297	6
509.3159	4
510.2353	9
511.2036	3
511.6908	1
512.3444	4
512.5843	2
513.4028	2
514.1674	1
515.4449	1
515.8707	1
516.1361	1
516.541	1
517.1378	1
517.5082	3
518.0225	1
518.3015	1
519.3392	2
520.2196	5
521.2185	5
522.189	11
523.1955	19
524.2336	22
525.2792	2
526.2829	3
527.0841	3
527.8163	2
528.7122	1
529.8105	2
530.858	2
531.3908	3
532.3258	2
532.7581	2
533.3344	2
534.28	6
535.4028	12
536.2809	13
537.2792	8
538.222	19
539.1288	29
540.1153	6
541.4381	4
550.3956	171
551.3301	42
552.2345	93
553.3339	220
568.3062	999
571.4632	210
573.0637	59

NAME: 7,8-Dihydroparasiloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 572.46
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C1)=C(CCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(CCC(=C(C)2)C(CC(O)C2)(C)C)C)C(CC(O)1)(C)C
INCHI: InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
INCHIKEY: InChIKey=DCNLLBVWQNTIMR-DDEWRDOISA-N
COLLISIONENERGY: 3
FORMULA: C40H60O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000108; CAS 62994-71-2; CHEMSPIDER 17220907; PUBCHEM 16061230;
Comment: PrecursorMz=572.46, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 815
13.9552	1
14.9681	2
22.9066	1
25.9383	3
26.9553	17
27.9513	2
28.9597	12
30.9459	2
36.9217	1
37.9362	4
38.9396	31
39.9597	5
40.9535	73
41.9524	1
42.9538	67
43.9552	2
44.9446	3
48.8998	1
49.9287	9
50.9388	17
51.9411	7
52.9427	37
53.9418	1
54.9558	90
55.9654	2
56.9688	40
57.9591	1
58.4751	1
58.9547	6
60.9182	1
61.9196	4
62.9401	12
63.9371	3
64.9426	23
65.9403	5
66.0567	1
66.9549	95
67.9514	2
68.968	175
69.9747	2
70.9564	13
72.9804	1
73.6737	1
73.9484	3
74.9496	4
75.0558	2
75.4613	1
75.8452	1
75.9633	2
76.1101	1
76.9394	76
77.1088	2
77.249	1
77.446	1
77.5882	1
77.94	20
78.963	89
79.3521	1
79.9649	13
80.9703	111
81.1925	1
81.9654	3
82.9799	38
83.9329	1
84.9617	17
85.9466	2
86.0526	1
86.9237	1
87.9483	2
88.7349	1
88.9441	8
89.2319	1
89.9592	3
90.1443	1
90.3034	1
90.4716	1
90.6345	2
90.9586	147
91.9669	18
92.1559	1
92.3765	1
92.4854	1
92.9812	197
93.999	15
95.007	95
96.0032	3
96.9806	39
97.9919	1
98.9905	2
99.9671	2
100.684	1
100.943	2
101.9685	4
102.3899	1
102.9693	23
103.3412	1
103.622	1
103.9757	9
104.5051	1
104.6663	1
104.9877	189
105.2512	1
105.4064	1
105.6309	1
105.9921	18
107.0066	197
107.2798	1
108.0085	10
108.5798	1
109.0208	228
109.347	3
109.5117	1
110.0079	4
110.4858	1
110.6182	1
111.0074	45
111.9864	1
112.7031	1
112.9953	1
113.2416	1
113.5051	1
113.7409	1
113.9377	1
114.0645	1
114.447	1
114.9548	47
115.2183	1
115.5584	1
115.7077	1
115.9658	20
116.2291	1
116.5299	1
116.9778	63
117.6118	1
117.9792	15
118.9801	170
119.3584	1
119.4984	1
119.9851	43
120.2659	1
121.0011	74
121.9674	5
122.2445	1
122.5485	1
123.0002	24
123.6704	1
123.7753	1
124.0063	2
124.9452	2
125.9449	2
126.9497	16
127.1553	1
127.3649	2
127.4832	2
127.9514	55
128.2325	1
128.481	1
128.9633	80
129.9578	32
130.3854	1
130.5184	1
130.9644	112
131.2576	1
131.5361	1
131.6608	2
131.9717	50
132.3661	1
132.5408	1
132.9885	198
133.2934	2
133.9852	15
134.1291	2
135.0019	455
135.2368	5
135.5693	2
135.6804	2
136.006	7
136.1477	2
136.4124	1
136.75	1
136.9966	11
137.9224	2
138.5362	1
138.9815	7
139.9648	2
140.386	1
140.6335	2
140.9563	34
141.1864	1
141.9685	38
142.3604	1
142.9726	94
143.5307	1
143.977	31
144.2845	1
144.4977	2
144.993	151
145.4439	1
145.9962	26
147.0069	29
147.991	2
149.0169	9
150.0846	1
150.4335	2
151.0043	16
151.9597	14
152.2088	2
152.3647	1
153.0112	35
153.2645	1
153.4093	1
153.9935	12
154.3026	1
154.5826	2
155.0071	48
155.3277	1
155.441	1
155.6332	1
156.0223	26
156.2663	2
156.4812	1
156.6297	1
157.0258	82
157.4963	1
158.0215	22
158.4153	1
158.5017	1
159.0373	64
159.367	1
159.5392	1
160.0473	6
161.0562	10
161.3451	1
162.0525	3
163.0536	5
163.223	1
163.6613	1
164.0449	2
164.177	1
164.3239	1
165.0122	27
165.5366	1
165.7063	1
166.0344	13
166.2771	1
166.5846	1
167.0179	22
167.2788	1
167.3839	1
168.0315	11
168.371	1
169.0363	42
170.0492	19
170.3818	1
171.0628	52
171.4732	1
171.7849	1
172.0825	8
173.0648	18
173.6841	1
174.0578	4
175.0937	9
175.2781	1
175.6884	1
176.0486	2
177.0389	9
177.2483	1
177.3477	1
177.5847	1
177.7002	1
178.0172	11
178.7548	1
179.039	27
179.5009	1
180.0173	10
180.2197	1
180.4033	1
180.5439	1
181.0243	29
181.2861	1
182.0341	13
182.5453	1
183.0337	46
183.4192	1
183.6322	1
184.0542	10
185.0261	28
185.4505	1
186.0444	8
187.0628	11
187.285	1
187.5667	1
188.0438	2
189.0471	8
189.273	1
189.7709	1
190.0246	4
190.1397	2
190.5471	1
191.0122	8
191.5228	1
191.9949	7
192.2035	1
192.6494	1
193.0262	14
193.7591	1
194.0412	10
195.0242	33
195.2807	1
195.6154	1
195.7301	1
196.0458	11
197.0421	40
197.3281	1
197.466	1
198.0539	11
198.4053	1
199.0594	32
199.2825	1
199.5777	1
199.9036	2
200.0887	5
200.3003	1
201.0572	4
201.7891	1
202.0262	3
202.2448	1
203.0426	7
203.3193	1
203.4843	1
203.8074	1
204.0242	2
204.2192	1
204.7484	1
205.0178	6
206.0229	7
206.6045	1
206.7943	2
207.0394	16
207.8132	2
208.0577	6
208.5387	1
209.026	25
209.4149	1
209.5961	2
210.0494	11
210.3968	1
211.0453	30
211.336	1
211.6057	1
212.0772	8
213.1021	5
213.9548	1
214.6653	1
215.0333	3
215.4371	1
215.9862	1
216.4025	1
216.7207	2
217.0397	3
217.2167	1
218.0868	3
219.065	6
219.8423	1
220.0992	3
220.3706	1
221.0604	11
222.0907	3
222.2406	1
223.0878	15
223.8362	1
224.1101	5
225.0894	10
225.9094	1
226.1242	2
226.2461	1
227.0451	2
227.342	1
227.4474	1
227.976	1
228.1862	1
228.8472	1
229.0837	4
229.2227	1
230.0625	2
230.2126	1
231.0485	2
231.2951	1
232.0363	1
232.1582	1
233.0361	3
233.1616	2
233.6696	1
234.1109	2
234.5998	1
235.0826	7
235.2164	5
235.8724	1
236.1112	4
236.2595	1
236.6618	1
237.1208	10
237.9631	1
238.1392	1
238.2801	1
238.8636	1
239.1586	3
239.5254	1
240.0139	1
240.1597	1
240.8965	1
241.1501	1
242.1305	1
242.7931	1
243.0033	1
243.1784	2
243.6613	1
244.0716	1
245.0114	1
245.19	2
246.1011	1
247.131	3
247.7503	1
247.848	1
248.0191	2
248.2118	2
249.0601	3
249.2396	2
249.7651	1
250.1409	6
250.2934	2
251.1388	28
251.435	1
251.7464	1
252.1426	3
252.4285	1
252.6602	1
252.8941	2
253.1946	6
253.6402	1
254.1054	1
254.2435	1
254.3254	1
255.0342	1
255.1937	1
255.9469	1
256.2605	1
257.1465	1
258.1813	1
259.1436	1
259.3081	1
260.0665	1
260.5909	1
261.0786	2
261.2043	1
262.1779	1
262.7033	1
262.8111	1
263.167	5
263.9568	2
264.132	6
264.2961	2
265.1669	40
265.4994	1
265.6531	1
266.1666	53
266.5869	2
266.742	1
267.177	4
268.1578	1
268.5658	1
268.9856	1
269.3108	1
270.1111	1
270.2211	1
271.0878	1
271.2195	1
271.3386	1
273.1023	1
274.0128	1
274.235	1
275.0879	1
275.2725	1
276.1333	1
277.1371	1
277.3142	1
278.1476	1
278.3052	1
279.0487	1
279.2824	3
280.2264	4
281.2599	1
281.4052	1
282.2596	1
282.4125	1
282.8838	1
283.2413	1
284.9874	1
285.19	2
285.3067	1
286.222	1
287.2431	1
288.1261	1
288.2631	1
288.4016	1
289.1711	2
289.3387	1
290.6826	1
291.2196	1
291.3195	1
291.4752	1
293.1712	1
293.2837	1
294.1439	2
295.3439	1
297.0092	1
298.1499	1
299.2327	1
300.2508	1
301.1242	1
303.1431	1
305.1363	1
307.316	1
308.0652	1
309.2724	1
310.1537	1
310.2729	1
311.1131	1
311.3102	1
312.5532	1
314.0414	1
316.2391	1
316.4609	1
316.701	1
318.2045	1
319.1759	4
319.3403	1
319.4759	1
320.184	1
320.3857	1
325.3498	2
327.1941	3
327.3643	2
328.7863	1
328.9692	1
329.1381	1
329.3901	1
330.9611	1
331.3095	1
331.4454	1
332.386	2
335.4082	1
337.1917	1
337.3365	1
338.2871	1
339.2077	3
339.3891	3
340.4097	1
340.8508	1
341.2082	1
345.1076	1
345.3681	1
346.0891	1
346.3742	1
347.0664	1
347.2347	1
348.4263	1
349.1384	1
350.2036	1
351.1815	2
351.3274	1
351.4887	1
352.1998	1
353.2457	1
354.3291	1
354.9185	1
355.3359	1
358.6145	1
358.9729	1
359.4011	1
359.829	1
363.2894	1
364.3961	1
365.2425	2
369.23	1
370.25	1
370.7321	1
371.0752	1
371.1861	1
371.2969	1
373.1328	1
373.3828	2
374.3402	1
375.3354	2
376.2222	1
376.3372	1
376.7929	1
377.2748	1
377.4188	1
377.6841	1
378.1653	1
381.2561	1
385.7068	1
386.3807	1
387.5146	1
389.0612	1
389.3318	3
389.6788	1
390.3198	1
391.2287	1
393.0192	1
393.3571	1
396.1883	1
397.2123	1
397.5002	1
397.9416	1
398.134	1
398.5082	1
399.2821	1
399.5814	2
400.0207	1
400.1594	1
400.2478	1
401.0445	2
401.3955	3
402.3777	2
402.7273	1
403.3643	4
403.5915	2
403.9553	1
404.3106	7
405.3802	3
406.4663	1
408.2641	1
410.8015	1
413.5686	1
415.2992	1
415.9263	1
416.1646	1
416.4142	1
416.5952	1
416.7508	1
417.004	2
417.3321	7
417.4693	6
417.6185	1
417.919	3
418.3434	26
419.3526	283
420.0041	4
420.2573	5
420.4165	3
420.8713	2
421.0453	3
421.2965	2
421.479	2
421.7408	1
421.9665	1
422.744	1
422.9934	1
423.1015	1
423.7034	1
423.9458	1
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425.8664	1
431.1183	1
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432.1562	1
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433.4376	3
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565.3784	2
565.702	3
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566.4648	3
566.9188	4
567.6172	7
567.8835	3
568.3575	7
568.9114	10
572.5145	999
573.286	150
573.9216	70
574.5685	35
575.1573	20
575.7496	15
576.3173	7

NAME: Lycopene-5,6-diol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 570.44
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC=C(C=CC(C(C)(O)CCC=C(C)C)O)C)C=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C
INCHI: InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+
INCHIKEY: InChIKey=BMVRDJXDSMPZGO-RGZXCSNFNA-N
COLLISIONENERGY: 3
FORMULA: C40H58O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000109; CHEMSPIDER 21238542;
Comment: PrecursorMz=570.44, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1323
13.9696	1
22.9178	3
26.9501	9
27.9843	1
28.97	7
30.9448	2
35.8757	1
35.9339	1
36.944	1
37.9434	3
38.951	13
39.9633	3
40.9614	70
41.9636	3
42.9426	117
44.9737	2
46.8817	1
49.9287	4
50.9371	9
51.2689	1
51.9281	1
52.9521	24
53.8478	1
53.9777	2
54.9606	50
55.992	2
56.9574	12
57.9377	3
58.9673	8
60.8561	1
61.8006	1
61.9459	1
62.3226	1
62.939	8
63.1478	1
63.3373	1
63.9396	1
64.9348	13
65.9406	4
66.9634	27
67.9522	5
68.9782	446
70.0046	4
70.9557	55
72.8575	1
72.9646	1
73.9479	3
74.9221	3
75.143	1
75.89	2
75.9493	1
76.9536	41
77.1304	1
77.2898	1
77.9246	8
78.9701	37
79.9769	15
80.9754	74
81.9602	2
82.1011	1
82.9737	14
83.9608	1
84.9833	5
86.0187	1
86.9206	3
88.6222	1
88.9709	4
89.1801	1
89.3525	1
89.6687	1
89.9561	1
90.2902	1
90.4994	1
90.9623	93
91.4251	1
91.9824	12
92.2986	1
92.9835	88
94.0111	7
94.1517	1
94.9998	55
95.9906	3
96.9994	15
97.963	1
98.4342	1
98.7828	1
98.995	1
100.8349	2
101.773	2
101.9611	3
102.3833	1
102.9844	19
103.3627	1
103.7928	1
103.994	7
104.145	1
104.4781	1
104.6	1
104.9937	141
105.9964	11
107.0164	63
107.3505	1
108.0259	6
109.0241	244
109.5557	1
109.7271	1
110.0258	3
111.0316	8
111.9983	1
112.3307	1
112.9501	2
113.0665	1
113.1929	1
113.3176	2
113.4126	1
113.5279	1
113.96	1
114.1371	1
114.7008	1
114.9639	42
115.2335	1
115.469	1
115.5675	1
115.958	18
116.9777	46
117.1942	1
117.5197	1
117.9836	9
118.2506	1
118.7099	1
118.9962	111
119.3734	1
119.7095	1
119.9962	13
121.0001	42
122.0093	6
123.0084	9
123.9225	2
124.0306	1
124.6087	1
124.8084	1
124.9901	5
125.997	3
126.0855	1
126.6177	2
126.9841	35
127.2427	1
127.6068	1
127.9582	36
128.4589	1
128.9606	62
129.9745	27
130.4351	1
130.5943	1
130.9838	80
131.367	1
131.4986	1
131.9989	25
132.1771	1
132.5324	1
132.9997	85
133.2454	1
133.4323	1
133.5597	1
133.9764	9
134.9814	19
136.0013	4
136.5786	1
137.0224	4
137.259	1
137.9471	3
138.7471	1
138.9802	10
139.7772	2
140.0145	2
140.2036	1
140.9644	33
141.326	1
141.9668	32
142.2831	2
142.9886	79
143.349	2
143.5467	1
143.9892	26
144.2184	1
145.0045	114
145.5329	1
145.7408	1
146.0065	8
147.0199	37
147.2649	1
148.0001	5
149.0306	9
149.7915	1
149.993	3
150.3625	1
150.827	2
151.0307	3
151.2278	1
151.4203	2
151.6281	1
151.7138	1
151.9757	12
152.4422	1
152.6779	1
152.9882	23
154.0135	12
154.1715	1
154.2951	1
154.4538	1
154.5827	1
155.0179	38
155.4261	2
156.0093	26
156.502	1
156.6238	1
157.0227	68
157.3335	1
158.0284	19
158.3435	1
158.6984	2
159.0502	54
159.4631	1
159.5853	2
159.7208	1
160.0403	3
161.0452	19
161.1974	2
161.3557	1
161.5798	1
161.7029	1
162.0462	3
162.16	1
162.9435	3
163.0986	4
163.6135	1
164.076	3
164.4693	1
164.742	2
165.0361	32
165.3282	1
165.5624	1
166.0149	11
166.3266	1
166.4882	1
167.0211	23
167.6532	1
168.0467	10
168.5697	1
169.0682	44
169.7729	1
170.0597	18
170.4166	1
170.6555	1
171.0666	39
171.3844	1
171.5293	1
172.0696	10
172.3683	1
172.685	1
173.0767	33
173.332	1
173.4698	1
173.5955	1
173.8015	2
174.0576	6
174.8184	2
175.0701	10
175.5642	1
175.6781	1
175.8689	2
176.0826	8
176.4651	1
176.6561	1
176.8639	2
177.0918	6
177.3163	1
178.0117	10
178.327	1
179.0101	28
179.2383	1
179.488	1
179.7552	1
180.0608	11
180.4041	1
181.0283	29
181.3199	1
181.5667	1
182.0683	17
182.4133	1
182.5774	1
182.7268	2
183.0369	48
183.3815	2
184.0271	8
184.4304	1
184.582	1
185.0441	22
185.5657	2
186.0543	7
186.1838	2
186.4461	1
187.0558	13
187.2345	2
187.6393	1
187.941	2
188.1205	4
189.0226	11
189.3312	1
189.6257	1
190.042	4
190.4224	1
191.0153	10
191.2121	1
192.0196	12
192.5684	1
193.0252	17
194.0246	12
194.3741	1
194.5672	1
195.0442	31
195.3329	1
196.0711	9
196.3267	1
196.4237	1
196.5817	2
197.0565	45
197.4379	1
198.0568	10
198.5971	1
199.0575	23
199.3231	1
200.0439	11
200.1879	3
200.3177	1
200.6303	1
201.0831	6
201.5699	1
201.7766	1
202.0153	6
202.4493	1
202.6078	2
202.9896	9
203.1774	2
203.7777	2
204.033	3
204.7699	1
205.026	12
205.1343	4
205.4811	1
206.063	9
207.0406	16
208.0589	11
208.4566	1
209.0531	30
209.3486	1
209.453	1
210.0546	5
211.0722	20
211.545	1
211.8615	1
212.0638	6
212.2169	1
212.6065	1
212.7357	1
212.8479	1
213.0783	8
213.4024	1
213.6589	2
213.8696	1
214.0201	2
214.1405	2
214.2294	1
214.5305	1
214.6865	1
215.0431	6
215.2888	2
215.7303	1
215.8515	1
216.0884	4
216.6575	1
217.05	7
217.3295	1
217.7886	1
218.0154	4
218.3375	1
218.8345	1
219.0827	7
220.0428	4
220.3377	1
221.0883	15
221.2983	1
221.5207	1
221.6202	1
221.717	1
221.8241	1
222.0973	7
222.5353	2
223.0895	14
223.3732	1
223.7949	2
224.0814	3
224.1941	1
225.1054	7
225.6608	1
225.7372	1
226.0521	2
226.2205	1
226.5004	1
226.7398	1
227.0885	6
227.3513	1
227.8763	1
228.0862	4
228.2638	1
228.7153	1
229.1024	6
229.9649	1
230.1306	2
230.4778	1
230.8058	1
231.0712	4
231.7562	1
232.0727	5
232.213	3
232.4958	1
232.6025	1
232.9555	4
233.142	11
233.9137	2
234.0775	3
234.2214	1
234.6552	1
235.1091	10
235.4976	1
235.9826	1
236.1045	4
236.2189	2
236.3223	1
237.1182	7
237.3416	1
237.5656	1
238.1199	3
238.5509	1
239.0192	6
239.2289	3
239.6966	1
239.9588	1
240.1278	1
240.6909	1
240.8441	2
241.1009	5
241.25	2
241.8451	1
242.093	3
242.8402	1
243.1275	4
243.9523	1
244.1044	2
244.2446	1
244.8369	1
245.0961	5
245.2219	2
245.5952	1
245.9775	1
246.16	3
246.2534	2
247.0819	7
247.8988	1
248.1327	3
248.9617	1
249.1735	8
250.1122	3
250.2756	2
250.3718	1
250.4563	1
250.9708	3
251.1869	3
251.2831	2
251.7112	1
252.1698	4
252.2786	1
252.8655	1
253.1953	6
253.3478	3
253.4525	1
254.1283	3
254.2635	1
255.2021	5
255.441	1
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255.9812	1
256.2043	1
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257.1243	5
258.055	2
258.1354	1
258.2719	1
259.1413	2
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260.0774	3
260.619	1
261.1768	4
261.6097	1
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262.0447	3
262.2238	4
262.4028	1
262.8415	1
263.1809	5
263.4808	1
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385.3849	1
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387.4591	2
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388.3189	5
388.5263	1
389.4004	2
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562.9058	5
563.1002	5
563.2656	3
563.453	5
563.699	7
563.9889	7
564.4456	9
565.5175	12
570.5235	999
571.2435	208
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573.7424	22
574.4978	16
575.063	12
575.3743	10
575.6862	7
575.9763	6

NAME: Parasiloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 570.44
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C)C=CC=C(CCC(=C(C)1)C(CC(O)C1)(C)C)C
INCHI: InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
INCHIKEY: InChIKey=ZAYHYNGKERKFHJ-DRCJTWAYSA-N
COLLISIONENERGY: 3
FORMULA: C40H58O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000110; CAS 62994-48-3; CHEMSPIDER 17220906; PUBCHEM 16061229;
Comment: PrecursorMz=570.44, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1236
13.9602	1
14.9628	3
22.9246	2
25.9537	3
26.9497	27
27.9504	3
28.953	28
30.9358	4
36.944	3
37.9343	8
38.9409	60
39.9546	8
40.9609	139
41.9488	3
42.96	128
43.9478	2
44.945	5
48.9373	2
49.9308	16
50.935	34
51.9428	13
52.9516	74
53.9649	3
54.9595	205
55.9721	3
56.9753	90
57.9486	1
58.9515	19
59.964	1
60.9172	3
61.9299	9
62.9368	28
63.1145	1
63.9129	5
64.4557	1
64.946	56
65.9541	8
66.9583	147
67.9715	6
68.9725	216
69.9624	3
70.95	28
71.9461	1
72.9399	1
73.9195	6
74.9221	6
75.1529	2
75.9074	6
76.1494	1
76.3037	1
76.4475	1
76.5361	1
76.9378	141
77.2904	1
77.9463	33
78.2349	1
78.9548	168
79.961	21
80.9725	211
81.198	1
81.9738	8
82.9749	64
83.84	1
83.9882	1
84.9702	66
85.3098	1
85.9451	4
86.9344	5
87.955	2
88.0422	1
88.5728	2
88.9414	14
89.4243	3
89.5389	2
89.9428	6
90.1724	2
90.344	1
90.494	1
90.9617	354
91.2548	1
91.3948	1
91.9745	38
92.1893	1
92.4899	1
92.9804	329
93.2798	1
93.393	1
93.9897	22
94.5015	1
94.5844	1
95.0022	177
95.465	1
95.9808	6
96.9896	51
97.971	4
98.995	4
99.9514	1
100.6287	1
100.9689	5
101.3217	1
101.4787	1
101.9611	15
102.2458	1
102.4508	1
102.9788	59
103.2572	2
103.5786	1
103.9859	25
104.1773	1
104.3084	1
104.9943	456
105.2757	2
105.9915	44
106.2708	1
106.501	1
107.0071	276
107.5961	1
108.0085	17
108.3474	1
109.021	263
109.4162	2
109.5619	1
109.9945	7
110.1779	1
111.0065	49
111.9939	2
112.9406	4
113.1514	1
113.283	1
113.3938	1
113.6116	1
113.7206	1
113.96	4
114.0967	2
114.504	3
114.9652	138
115.5101	1
115.9688	55
116.271	1
116.9707	149
117.2803	1
117.4665	2
117.9824	34
118.4675	1
118.9898	446
119.3308	2
119.9898	50
120.484	1
120.9982	136
121.2918	1
121.4497	1
122.0023	12
123.0071	46
123.9884	3
124.2128	1
124.9767	7
125.7035	1
125.9592	5
126.4324	1
126.9545	51
127.1779	4
127.4745	2
127.946	153
128.3457	3
128.9548	197
129.523	2
129.9732	91
130.2869	1
130.5035	2
130.9696	242
131.5593	1
131.9737	60
132.3347	1
132.451	1
132.9887	350
133.4187	2
133.6419	2
133.9939	23
135.0009	378
135.2745	4
135.4146	1
135.9766	8
136.2078	1
136.3389	1
136.5143	1
136.6904	1
136.9925	30
137.3215	1
137.938	4
138.2068	2
138.3421	1
138.473	1
138.9613	19
139.4819	1
139.9362	8
140.1045	4
140.3954	4
140.9591	115
141.2242	1
141.3378	1
141.9609	116
142.4236	2
142.9794	262
143.2731	2
143.5643	1
143.9852	91
144.2747	2
144.9901	307
145.2575	2
145.5106	1
146.0005	31
146.2276	1
146.5288	1
147.0179	93
147.3516	1
147.6025	1
148.0172	9
148.4288	1
149.0155	43
149.2702	1
149.4281	1
149.6407	1
149.9844	5
150.2663	1
150.4205	1
150.9938	27
151.2931	2
151.9777	46
152.2455	2
152.3855	1
152.9829	85
153.4135	2
153.9904	39
154.2329	2
155.0033	149
155.3328	1
156.0132	101
156.4397	1
156.594	1
157.0174	227
157.4529	3
157.6471	2
158.0284	45
158.5604	2
159.0469	156
159.4698	2
160.029	16
160.4502	1
161.0558	42
161.3264	2
161.5719	1
162.0109	5
162.6152	1
163.0367	15
163.3131	2
163.6935	1
164.0107	7
164.148	4
164.2706	2
164.4139	1
165.0007	89
165.3242	1
166.0302	35
166.2612	2
167.0258	91
167.5249	1
168.0281	34
168.3551	1
168.495	1
169.0522	160
169.5422	2
169.6709	1
170.051	53
170.6208	2
171.0593	112
171.544	3
172.0663	22
172.276	2
172.4604	2
173.0653	73
173.3775	1
173.5815	1
173.6757	1
174.0663	9
174.3319	1
175.0835	47
175.4437	2
175.7664	2
176.035	11
176.244	1
176.4129	1
176.628	2
177.0421	21
177.3726	2
177.4799	2
178.003	43
178.4001	2
178.5564	3
179.0168	88
180.0259	38
180.4316	2
181.0249	96
181.4127	1
182.0333	44
182.3985	2
182.5727	1
183.0437	140
184.0217	30
184.4776	2
185.0529	74
185.4996	1
186.0517	13
186.5263	4
186.6174	1
187.0605	43
187.441	1
187.6569	2
187.8108	1
188.0571	4
188.2846	1
188.529	1
189.0043	23
189.4589	1
189.6116	1
189.9947	9
190.3366	2
190.9903	38
191.44	1
192.0183	32
192.2402	3
192.5163	1
193.013	71
193.4774	2
194.0165	37
194.3016	1
194.4188	1
195.0394	121
195.3417	1
195.5898	1
196.0338	34
196.2433	3
196.6272	2
197.0491	110
197.3585	2
197.6007	1
198.0649	22
198.2991	2
198.5482	1
199.0528	61
199.465	1
199.6308	1
199.7456	1
200.0133	7
200.2368	2
200.3789	1
200.6106	1
201.0491	18
201.3978	2
201.6012	2
202.0092	18
202.3799	1
203.0168	28
203.4122	1
203.662	1
204.0099	12
204.5805	1
205.0062	32
206.0385	26
206.3731	1
206.5613	2
207.0399	56
207.3536	1
208.0247	27
208.5678	3
209.0537	78
209.4803	2
209.662	2
210.0525	25
210.4274	2
211.0688	62
211.3196	2
212.074	11
212.3098	1
212.6045	2
213.081	20
213.7417	1
214.0776	7
215.0034	24
215.5304	2
215.6413	1
216.037	12
216.3103	1
216.4253	1
217.0411	31
217.2973	1
217.4391	1
217.7495	1
218.0448	11
218.4602	1
219.0491	32
220.0626	14
220.3535	1
220.5813	1
221.0705	40
221.4397	1
221.6126	1
222.0815	15
222.3904	1
222.6019	2
223.0998	41
223.4205	2
223.6191	1
224.0821	9
224.258	2
224.4133	1
224.6394	1
225.1171	29
225.4257	2
225.6003	1
226.0362	6
226.5988	1
227.0865	9
227.4821	1
227.5681	1
228.0731	8
228.4427	1
229.0611	17
229.3374	1
230.0756	7
230.4489	2
231.0863	18
231.7164	1
232.1057	12
232.4965	1
233.0787	23
233.5743	1
234.0975	12
234.4796	1
234.6277	1
235.0994	26
235.3095	2
235.4652	1
235.8772	2
236.1135	9
236.3333	2
236.5055	1
236.6737	1
237.1058	30
237.5291	1
237.7972	1
238.1165	7
239.1033	16
239.3379	2
239.531	1
240.0788	4
240.3459	1
240.5004	1
240.7772	2
241.1085	10
241.5392	1
241.7705	1
242.0833	5
242.7007	1
243.1164	11
243.7292	1
244.0691	7
244.4208	1
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245.1092	15
245.3739	1
246.1144	9
246.2181	4
247.1081	18
247.4575	1
248.0711	5
248.626	1
249.1361	26
249.469	1
250.1322	7
250.3829	1
251.1391	18
251.6239	1
252.0888	7
252.4185	1
252.6056	1
253.1302	11
253.4906	1
254.1241	5
254.2767	2
254.4957	1
254.7839	1
255.1183	14
255.8926	1
256.1316	4
256.3234	2
256.7176	1
257.1223	12
257.4188	1
257.6031	1
257.809	1
258.141	6
258.5291	1
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260.1335	5
260.5552	1
261.1365	15
261.4647	1
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263.7328	1
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267.3065	5
267.6221	1
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268.3109	2
269.1584	10
269.7724	2
270.1389	6
270.8088	1
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271.3584	3
271.6736	1
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272.1718	3
272.4898	1
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273.4307	1
273.6123	1
274.1722	2
274.4025	1
274.5924	1
274.7058	1
275.1595	8
275.8532	1
276.1623	4
276.4838	1
276.6982	2
277.1953	12
277.542	1
278.145	4
278.4284	1
278.6937	1
279.1653	8
279.4091	1
280.1698	5
280.4652	1
280.737	1
281.2039	6
281.7203	1
281.9294	1
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282.6697	1
283.1822	13
284.1974	5
284.7777	1
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285.6009	1
285.709	1
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286.284	2
286.7759	1
287.1905	6
288.093	4
288.2123	3
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290.0113	1
290.15	3
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299.2609	2
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301.2725	4
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306.6804	1
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307.3115	1
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309.3895	1
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311.3149	2
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312.2975	1
312.4614	1
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315.0349	2
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351.2862	5
351.8427	1
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355.0082	1
355.3179	1
355.9064	1
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357.1203	3
357.3266	2
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358.4068	1
358.7801	1
359.2095	3
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359.7563	1
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360.1596	3
360.3496	2
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362.0827	1
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362.3713	2
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364.2985	1
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387.3406	7
387.5458	3
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402.7272	1
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415.6467	4
416.3371	41
417.3438	270
417.9143	5
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428.3994	1
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429.5766	1
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430.3438	6
431.3052	7
431.457	3
431.9829	1
432.2074	1
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441.6995	1
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446.2492	1
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447.4071	1
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448.4583	1
449.3194	1
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451.3615	1
453.0941	1
454.1408	1
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454.5532	1
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455.2358	1
455.4643	1
455.6404	1
456.2261	2
456.4398	1
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457.2588	2
457.3804	2
457.5493	2
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475.5269	1
476.0406	1
476.3138	1
476.4397	1
477.4666	3
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478.446	52
478.916	3
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479.4893	1
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479.8857	1
480.115	1
480.493	1
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480.9177	1
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488.0613	1
488.2373	1
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490.203	1
490.5601	2
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539.5128	2
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549.1121	4
549.8907	4
550.1759	3
550.3607	3
550.6948	3
550.9036	4
552.5451	86
553.4909	22
553.7174	9
554.546	15
554.8718	6
555.5262	41
556.2379	5
556.6336	6
556.9248	5
557.134	3
557.4182	3
557.7482	4
558.0359	3
558.2748	3
558.4918	3
558.8643	4
559.1584	2
559.434	4
560.0016	6
560.3792	4
561.2875	8
561.5908	5
561.8432	4
562.2497	6
570.4825	999
571.6537	278
572.3857	136
573.2557	65
574.2241	36
574.7603	24
575.3254	15

NAME: 7',8',9',10'-Tetrahydro-beta-cryptoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 556.46
PRECURSORTYPE: [M]+*
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C)C=CCC(C)CCC(=C1C)C(CCC1)(C)C
INCHI: InChI=1S/C40H60O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-19,21,24,26,32,36,41H,15,20,22-23,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,33-21+/t32?,36-/m1/s1
INCHIKEY: InChIKey=GMIFARVLXYYPTL-DIXBGOFRSA-N
COLLISIONENERGY: 3
FORMULA: C40H60O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000111;
Comment: PrecursorMz=556.46, PrecursorType=[M]+*, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1001
6.8169	1
14.9697	3
24.9312	1
25.9475	5
26.9577	36
27.9543	3
28.9661	28
30.952	2
36.9333	4
37.945	11
38.9457	75
39.9595	9
40.7853	1
40.9649	174
41.9644	3
42.9704	110
43.9546	2
44.9664	4
48.9379	1
49.9407	21
50.9353	40
51.9441	17
52.9555	78
53.1691	1
53.9531	4
54.9707	290
55.9724	5
56.9786	90
57.9954	1
58.9659	11
59.9627	1
60.9239	2
61.9219	7
62.9347	30
63.9517	7
64.9563	61
65.9525	11
66.9627	151
67.9665	8
68.9762	284
69.9841	3
70.9648	20
72.9273	1
73.9255	8
74.9296	9
75.1292	1
75.3851	1
75.6506	1
75.953	8
76.2908	1
76.3966	1
76.9473	177
77.2687	2
77.434	2
77.5832	2
77.954	33
78.2826	1
78.9609	206
79.6399	1
79.969	29
80.5124	1
80.9771	378
81.3198	1
81.9666	6
82.9904	71
83.9539	1
84.9734	53
85.9264	3
86.936	6
87.943	2
88.9593	15
89.2589	2
89.4854	1
89.9619	6
90.0387	3
90.1744	1
90.9691	337
91.2567	1
91.5608	1
91.9781	41
92.2913	1
92.9951	304
93.4293	1
93.9985	19
94.2918	1
94.562	1
95.0084	398
95.2708	1
95.4937	1
96.007	5
97.0076	21
97.9757	2
98.9938	3
99.9921	1
100.5619	1
100.9765	5
101.2479	1
101.4764	1
101.9709	15
102.153	1
102.4168	1
102.979	53
103.2225	1
103.424	1
103.6545	1
103.992	19
104.186	1
104.4407	1
105.0014	396
105.2874	2
105.48	1
106.0109	43
106.2611	1
107.0187	235
107.3734	1
107.5616	1
108.0138	22
108.56	1
109.0278	137
110.0107	4
111.0035	11
111.9253	1
112.0309	1
112.6184	1
112.9632	3
113.147	1
113.4127	1
113.9648	3
114.1387	1
114.3759	1
114.9722	123
115.197	2
115.9732	45
116.2587	2
116.9866	144
117.2242	1
117.4503	1
117.9906	33
118.9967	343
119.3368	2
119.4744	1
119.6746	1
119.9968	39
120.1954	1
120.3982	1
121.0075	143
121.2811	1
121.4112	1
122.0019	18
122.4494	1
123.0202	106
123.4086	1
123.5506	1
124.0131	3
125.0151	6
125.4289	1
125.5188	1
125.9725	5
126.9667	42
127.9608	134
128.2645	3
128.9642	160
129.2897	1
129.4027	1
129.9816	64
130.3266	1
130.4637	1
130.9794	193
131.2952	1
131.4775	1
131.9913	39
132.3457	1
132.4782	1
132.9969	169
133.3937	1
133.9902	22
134.4067	1
135.0024	81
135.2983	1
135.4673	1
135.6307	1
136.0172	7
136.1994	1
136.3438	1
136.6376	1
137.0258	158
137.3564	2
137.5686	1
137.9969	4
138.231	1
138.444	1
138.9547	16
139.5062	1
139.61	1
139.9751	6
140.201	2
140.3385	2
140.9698	110
141.3168	1
141.5355	1
141.9836	109
142.3896	2
142.9847	203
143.461	2
143.9962	60
144.2567	1
144.5748	2
145.008	244
145.4984	2
145.5847	1
146.0077	22
146.5148	1
147.0159	82
147.2477	1
147.4106	1
147.6275	1
148.03	8
148.2884	1
148.6108	1
149.03	38
149.4149	1
149.5681	1
150.0046	5
150.2565	1
150.5305	1
151.0077	16
151.9777	36
152.2823	1
152.4951	2
152.992	50
153.4633	1
154.0066	28
154.4549	1
155.0163	113
155.2902	1
155.4436	1
155.5578	1
156.0238	73
156.3093	2
157.0334	202
157.5208	1
158.0496	36
158.3203	1
158.5557	2
159.052	127
159.3667	2
159.5098	1
160.0495	12
160.573	1
161.0663	38
161.4125	1
162.0457	5
162.5782	1
163.0742	17
163.536	1
163.6618	1
163.9973	5
164.1505	2
164.3056	1
164.5943	3
165.0286	73
165.3938	1
165.4962	1
166.0301	26
166.2555	1
167.0303	67
167.4689	2
168.0513	30
169.0558	112
169.4582	2
169.5873	1
169.7151	1
170.0637	50
170.3086	2
170.481	1
171.0684	115
171.5701	1
171.6783	1
172.0713	19
172.2911	1
172.6434	2
173.0825	62
173.5014	1
174.0587	6
174.3566	1
174.631	2
175.0873	42
175.4275	1
176.0374	6
176.3612	1
177.059	17
177.3127	1
177.5122	1
178.0275	40
178.3313	1
179.0216	58
179.6079	1
180.0286	25
180.295	1
181.0323	72
181.4264	1
181.6417	1
182.0379	32
182.4444	1
183.0397	89
184.0645	20
184.3251	1
185.0624	50
185.372	1
186.0647	9
186.3179	1
186.4715	1
186.6458	1
187.0643	26
187.6786	1
187.7892	1
188.091	4
188.4539	1
188.6786	1
189.0339	21
189.5619	1
190.0508	9
190.358	1
191.0134	26
191.3325	1
191.4466	1
192.0191	22
193.0312	51
193.4436	1
194.0374	26
194.5863	1
195.05	69
195.616	1
196.0502	19
196.4516	1
197.0555	74
197.6356	1
198.069	11
199.0604	30
199.4255	1
199.6372	1
200.0452	5
201.0551	18
201.5146	2
202.0234	14
203.0421	19
203.3262	1
203.5773	1
203.6798	1
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204.5558	1
205.0284	23
205.4933	1
206.0415	17
206.3728	1
206.6333	1
207.0478	44
207.3176	1
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208.32	1
208.5977	1
209.0633	56
209.2943	2
209.5773	1
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210.4707	1
211.0833	36
211.347	1
212.0842	9
212.1885	4
212.5852	1
213.085	17
214.0894	4
214.4662	1
214.5823	1
215.0479	17
215.3623	1
215.5502	1
216.0395	8
217.0609	20
217.591	1
218.056	6
218.4851	1
219.0939	25
219.6552	1
220.0892	10
220.5056	1
221.0887	27
221.523	1
221.7754	1
222.1136	11
222.5245	1
222.7149	1
223.1219	29
223.4733	1
224.1194	7
224.3944	1
225.1246	17
225.6375	1
226.1065	5
227.1188	8
227.5676	1
228.0682	4
228.4459	1
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229.3755	1
230.0887	5
230.5944	1
231.0877	12
231.4573	1
231.8256	1
232.1048	7
232.7164	1
233.1091	15
233.6469	1
233.8003	1
234.1257	8
234.5947	1
235.1176	20
235.5173	1
236.1152	5
236.4644	1
237.1263	14
238.1173	3
238.4103	1
239.1186	9
239.5477	1
239.7646	1
240.1498	3
240.2701	2
241.1215	9
241.5753	1
241.6864	1
242.1041	4
242.2949	1
242.5475	1
243.1238	9
244.1209	4
245.1117	8
245.41	1
246.1232	7
247.1246	12
247.3637	1
247.6273	1
248.1473	4
249.1467	14
250.1516	3
251.1846	12
252.1479	2
252.3598	1
253.1528	6
253.4284	1
253.6875	1
254.1424	3
255.1502	9
255.5196	1
255.7195	1
256.1167	2
256.2691	1
257.156	9
258.1343	3
258.2743	2
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258.4691	1
258.8078	1
259.1796	9
259.7601	1
259.9272	1
260.1763	3
260.4511	1
261.1514	7
262.1956	3
262.3721	1
263.1714	9
263.7678	1
264.1897	4
265.1686	6
266.163	2
267.169	6
268.1547	3
269.1797	9
269.7559	1
270.199	4
271.1886	7
271.4176	1
271.7454	1
272.2095	4
273.1559	7
274.178	2
274.5735	1
274.7379	1
275.1739	6
276.1939	2
277.1969	8
277.917	1
278.1173	1
278.2798	1
279.0677	2
279.288	2
279.7629	1
280.1869	2
280.516	1
281.1611	3
281.3973	1
281.5865	1
282.1965	4
282.7017	1
282.8909	1
283.2163	9
283.7137	1
284.2463	6
284.8095	1
285.2048	5
285.3423	2
286.1973	2
287.1558	3
288.1576	2
288.3341	1
288.6779	1
289.2141	4
289.542	1
290.1195	2
290.2609	1
291.191	3
291.373	1
291.9574	1
292.1991	1
293.23	3
293.6764	1
294.0006	1
294.3109	1
295.22	4
295.6121	1
295.7683	1
296.223	2
296.3858	1
296.7282	1
297.1989	3
298.1491	2
298.2914	1
298.4124	1
298.868	1
299.2318	2
300.225	1
300.3521	1
300.9143	1
301.1652	3
301.3276	1
301.9239	1
302.1801	1
302.9302	1
303.2371	3
304.1925	1
305.1581	2
305.3878	1
306.2677	1
307.2097	3
307.4116	1
307.9973	1
308.2212	1
308.4584	1
309.2435	3
309.6468	1
310.2061	1
310.4287	1
311.2741	2
311.7276	1
313.1848	2
314.2035	1
314.3656	1
315.2003	1
316.3334	1
317.2619	2
317.9348	1
318.3007	1
319.1874	3
319.3183	1
320.0356	1
320.2539	1
321.2726	3
321.5638	1
322.2106	1
322.4003	1
323.295	2
323.5316	1
324.0355	1
324.3443	1
325.3416	2
325.5135	1
325.8578	1
326.0022	1
326.3512	1
327.2097	2
327.3074	1
327.4652	1
327.8176	1
329.219	2
330.2729	2
331.0539	1
331.2742	1
331.9406	1
332.0721	1
332.3245	1
333.23	2
333.4484	2
334.2085	1
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335.3127	3
335.4651	1
336.3657	1
337.2805	3
338.2409	2
338.424	1
338.7088	1
339.3111	1
340.2384	1
341.0675	1
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342.8157	1
343.1548	1
343.32	1
344.0251	1
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345.2501	3
345.5579	1
346.1743	1
346.8596	1
347.2665	5
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349.2399	6
349.3712	3
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357.3858	1
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363.2968	12
363.8344	1
364.2915	3
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376.0418	1
376.3429	5
377.3097	41
377.7911	1
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378.5657	1
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380.2834	1
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385.0049	1
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387.4442	1
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389.6787	1
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390.5356	1
390.6712	1
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400.5026	2
400.5947	1
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401.5002	1
402.175	1
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402.7299	1
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404.7951	1
405.3575	4
406.4138	1
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407.0938	1
408.0805	1
408.5947	1
411.3542	1
412.1452	1
412.3695	1
413.5932	1
413.7967	1
414.455	1
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415.3517	2
415.5345	1
416.3722	2
417.0024	1
417.3766	4
417.5863	1
417.899	1
418.3935	9
419.3335	4
419.4436	3
419.7925	1
420.2226	1
420.4052	1
420.575	1
423.2375	1
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428.1696	1
428.3671	1
428.9702	1
429.1045	1
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429.6438	1
431.3573	1
432.0916	1
432.3945	3
432.8547	1
432.9904	1
433.3223	5
433.6415	1
433.9606	1
434.2556	1
434.3631	1
434.5049	1
434.7716	1
434.9605	1
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435.5639	1
439.9986	1
440.1337	1
440.4726	1
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442.3914	1
442.5454	1
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444.3018	1
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445.2138	1
445.3443	1
445.6126	1
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446.1803	1
446.3444	1
446.5906	1
446.9054	1
447.132	1
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449.4953	1
449.7766	1
450.3922	1
451.4782	1
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455.4306	1
455.6155	1
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457.3823	1
457.5343	1
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460.7877	1
461.3667	1
461.586	1
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463.6846	1
464.4885	18
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467.5424	1
469.1776	1
469.3169	1
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475.5352	1
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525.4734	4
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527.1421	1
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535.346	3
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535.8782	3
536.2241	2
536.6413	4
537.6379	8
538.5734	43
539.5264	8
540.4888	14
541.5738	113
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542.6265	5
542.953	3
543.2929	3
543.851	2
544.0569	3
544.2354	2
544.4784	2
544.8688	3
545.3152	3
545.7191	2
546.2126	3
546.5896	3
547.0757	3
547.3854	3
547.7362	5
548.2271	4
548.5054	4
548.8979	6
549.1056	5
549.4651	5
556.5405	999
557.2815	262
557.9707	122
558.8072	64
559.8273	33
560.8265	19
561.2442	13
562.0223	9
563.1091	8
563.4818	5

NAME: 3'-Epigobiusxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 582.41
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=C(C)C=CC=C(C#CC(=C2C)C(C)(C)CC(C2)O)C)=CC=C(C)C=CC=C(C)C=CC(O)(C1(C)C)C(=CC(O)C1)C
INCHI: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-20,23-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36+,40+/m1/s1
INCHIKEY: InChIKey=HBQMPUHSZHRZGF-WOOBQVQJSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000117; CHEMSPIDER 8850139; PUBCHEM 10674789;
Comment: PrecursorMz=582.41, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1524
12.9781	1
13.9922	2
14.9796	4
22.9459	2
24.9766	1
25.9729	4
26.9747	47
27.9712	3
28.9826	47
29.9636	2
30.9703	7
36.964	5
37.979	18
38.9735	121
39.9916	14
40.9976	246
41.9895	10
42.9829	270
43.9676	3
44.9907	11
46.9625	1
47.9465	1
48.9611	3
49.9684	37
50.9734	69
51.9769	28
52.9876	133
53.9901	7
54.9909	249
55.9899	7
57.0108	85
57.1646	1
57.979	2
58.99	40
59.9701	1
60.965	10
61.9646	25
62.4338	1
62.9716	72
63.2356	1
63.9811	13
64.7307	1
64.9786	90
65.9824	23
66.9895	146
67.2204	1
67.9955	7
68.1737	1
68.9869	219
69.9803	37
70.9869	86
72.0075	2
72.9651	2
73.9571	24
74.9687	28
75.2113	1
75.321	2
75.4103	1
75.9649	17
76.33	1
76.5397	2
76.9782	290
77.388	2
77.6124	1
77.9906	57
78.1784	1
78.3286	1
78.5932	1
78.9949	253
79.188	1
79.6625	1
80.0057	39
81.0111	246
81.3081	1
81.9837	13
82.1671	1
82.9984	102
84.0044	3
85.0006	104
85.335	1
85.4618	1
85.959	12
86.7329	1
86.9632	17
87.8285	1
87.9905	8
88.5121	1
88.5999	1
88.6902	1
88.9804	42
89.2557	2
89.9934	17
90.1879	3
90.509	3
91.0003	522
91.3067	1
91.5287	1
92.0119	51
92.2037	1
92.4163	1
92.5801	1
93.0174	294
93.2788	2
94.0196	18
94.2306	1
94.5323	2
94.6464	2
95.0245	235
95.4994	2
95.6408	1
95.995	16
96.3059	1
97.0009	88
97.2044	1
97.3858	1
97.9996	101
98.2029	1
98.3414	1
98.996	22
99.2548	1
99.9962	4
101.0028	13
101.2808	2
101.5203	1
101.9984	35
102.2407	3
102.3597	1
102.5673	2
103.0064	92
103.3547	2
103.5576	1
104.0182	41
104.2533	2
105.0269	576
105.4548	1
105.5808	1
105.6812	1
106.0312	50
106.2816	1
106.436	1
107.031	229
107.367	1
107.5145	1
108.0186	22
108.5164	1
109.0491	178
109.3065	1
110.0058	14
110.5689	1
110.9993	104
111.4692	1
112.0077	7
112.4936	2
112.6778	1
112.9969	26
113.2852	3
113.4753	2
113.9909	13
114.3272	3
114.9908	299
115.3645	2
115.9961	107
116.3176	3
116.5519	2
117.0061	230
117.432	1
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477.4515	3
477.8116	2
478.0374	1
478.3412	1
478.657	1
478.8107	2
479.0086	2
479.2344	3
479.3309	1
479.4717	1
479.6382	1
479.8176	1
480.0456	1
480.2986	2
480.4694	1
480.8697	1
481.1534	3
481.3178	1
481.4672	2
481.6423	2
481.8382	1
482.2148	4
482.4386	2
482.8811	2
482.9868	1
483.2235	4
483.4744	2
484.1342	1
485.0815	2
485.2724	2
485.4948	2
485.7943	1
485.8916	1
486.2226	1
486.44	1
486.7832	1
487.3488	1
487.5669	1
487.7693	2
487.9752	2
488.2452	1
488.5015	2
488.7278	2
488.9862	1
489.1404	2
489.4396	2
490.3142	39
490.8376	2
490.9932	2
491.266	4
491.4116	2
491.6073	2
491.6944	1
491.8472	2
492.0943	2
492.2442	2
492.417	2
492.6077	2
493.2711	6
493.7967	2
494.2017	2
494.4073	3
494.5609	2
494.8166	3
495.1394	2
495.423	6
495.6501	2
495.9465	3
496.1944	5
496.6508	5
497.3237	5
497.7523	4
498.0059	5
498.2302	9
498.4917	6
498.7646	3
498.9225	1
499.0811	2
499.2354	3
499.3675	1
499.7033	1
500.0848	2
500.3363	1
500.5642	5
500.6571	2
500.8893	1
501.173	3
501.3209	2
501.5024	1
501.6875	1
501.8511	1
502.1769	1
502.5342	2
502.8086	1
502.9644	1
503.2417	4
503.4174	3
503.5154	1
503.6176	1
503.7919	2
503.8734	1
504.1342	1
504.3386	1
504.4844	2
504.791	1
505.1548	3
505.4271	1
505.7066	1
505.9331	1
506.0489	1
506.1661	2
506.3913	3
506.7487	2
506.981	2
507.3884	6
507.7515	2
507.946	3
508.3456	8
508.6065	2
508.7108	1
509.1419	5
509.4315	5
509.8582	4
510.2965	9
511.3103	20
511.8709	3
512.0947	3
512.3714	3
512.5266	2
512.6581	1
513.0986	5
513.6292	2
513.8795	2
514.006	2
514.2692	2
514.4201	1
514.6431	1
514.8864	2
515.0419	4
515.2295	2
515.5548	5
515.8337	1
516.032	2
516.5949	3
516.9866	1
517.2648	2
517.4246	1
517.6544	1
517.9747	1
518.2936	3
518.5898	1
518.7896	1
519.0978	2
519.3004	2
519.4288	2
519.6615	2
520.1381	2
520.2937	2
520.3993	1
520.5178	1
520.8553	1
521.2292	3
521.4398	3
521.5975	2
521.8558	1
522.0613	1
522.3917	2
522.5352	1
522.7336	1
522.8892	2
523.3566	7
523.7428	3
523.8976	2
524.1154	5
524.4451	4
524.8212	1
525.236	9
525.4686	5
526.3102	51
526.7122	3
526.8513	2
527.0405	2
527.1569	1
527.3168	2
527.3939	1
527.5645	1
527.6823	1
527.8029	1
527.9429	1
528.3998	3
528.8795	1
529.138	2
529.4885	2
529.8341	1
530.0004	3
530.2368	2
530.376	1
530.7288	1
531.1136	2
531.3799	3
531.5006	2
531.7277	2
531.9398	2
532.0947	1
532.2011	1
532.3561	1
532.5988	1
532.7567	1
532.8802	1
533.1959	2
533.3251	1
533.4794	2
533.645	1
533.9185	1
534.3013	2
534.6699	1
534.8876	2
535.0491	1
535.4211	3
536.1868	4
536.499	4
536.7404	3
536.8882	1
537.3561	5
537.6053	2
537.7418	1
538.304	9
538.4825	7
538.8318	3
539.3076	11
539.5905	4
539.8577	2
540.2484	4
540.5149	3
540.6471	2
540.8286	4
541.1043	4
541.3365	4
541.5187	2
541.7037	6
541.8831	4
542.0374	5
542.2045	3
542.3896	3
542.9798	4
543.4971	4
543.7808	5
544.0701	5
544.316	2
544.5739	2
544.7804	4
545.1091	4
545.2928	3
545.4678	4
545.9374	4
546.3733	9
546.657	3
546.8242	4
547.2337	4
547.4681	4
547.7204	2
547.9377	3
548.1928	4
548.4423	3
548.6488	2
549.3414	26
549.7388	4
549.9733	3
550.2999	3
550.6451	2
550.8289	1
551.1384	3
551.3978	2
551.6301	2
552.1785	4
552.4422	5
552.9305	4
553.4559	7
554.0657	7
554.5362	7
555.1153	7
555.6265	8
556.4108	8
557.2896	11
557.9374	10
558.5145	13
558.8223	8
559.1856	9
559.8909	11
560.3549	12
561.3444	17
562.0547	17
563.4297	42
564.4215	267
567.4062	304
568.5231	18
569.4108	13
570.0444	12
572.1613	13
573.7428	16
574.4843	13
575.0322	16
582.3651	999
583.6006	292
584.4128	137
585.3243	65
586.3593	40
587.0781	20
587.8156	15
588.261	12
589.2518	8
589.8194	6
590.0942	5
590.2335	5
590.3884	5
590.7054	5
591.0781	3
591.657	4
592.0754	2
592.3382	2
592.5374	1

NAME: 4-Keto-4'-hydroxy-diatoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 596.39
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C2O)C(=C(C(C2)(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C#CC(C(C)(C)1)=C(C)C(=O)C(O)C1)C)C)C
INCHI: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-/m0/s1
INCHIKEY: InChIKey=XYFWHTIDWHJZGK-LHCXJEIMSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000118; CHEMSPIDER 2159; PUBCHEM 2246;
Comment: PrecursorMz=596.39, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1642
13.9799	1
14.9968	5
18.0154	1
18.9721	1
22.9477	1
23.9582	1
24.965	1
25.9725	4
26.9769	43
27.9877	3
28.9868	42
29.9516	3
30.9623	9
35.9474	1
36.9573	5
37.9811	13
38.9714	86
39.8402	1
39.9853	9
40.9975	163
41.9821	4
42.6887	1
42.9843	178
43.9965	2
44.9821	9
46.9664	4
48.966	1
49.0548	1
49.9661	29
50.9759	50
51.8211	1
51.9784	13
52.9819	89
53.999	3
54.9941	168
56.008	5
56.995	59
57.9342	1
58.034	1
58.995	18
59.9665	9
60.9595	4
61.9536	14
62.9576	55
63.9672	15
64.9787	73
65.9938	16
66.3138	1
67.0011	96
68.0003	3
69.001	118
69.9876	5
70.9829	40
71.5007	1
71.9829	2
72.9741	11
73.9535	15
74.9619	26
75.4127	1
75.5995	1
75.9712	12
76.1007	1
76.3274	1
76.621	1
76.9732	195
77.1362	2
77.4038	1
77.5345	1
77.9818	34
78.1826	1
78.5384	1
78.9948	151
79.2248	1
80.0019	17
80.2844	1
81.009	173
81.2236	1
81.4592	1
81.986	5
83.0036	68
83.9819	3
84.996	59
85.4615	1
85.9535	8
86.9711	33
87.819	1
87.9749	6
88.174	1
88.4414	1
88.6944	2
88.9696	34
89.2241	2
89.5088	2
89.6995	1
89.9979	12
90.2243	2
90.4601	1
90.9945	386
91.3454	1
91.6579	1
92.0075	33
92.5063	2
92.6288	1
93.0143	222
93.2615	2
93.3478	1
93.4933	1
94.0074	18
94.5425	1
94.6383	1
95.0228	121
95.4565	2
96.0002	5
96.7381	1
97.0224	32
97.9809	8
98.9956	7
99.3486	1
100.0048	3
100.4724	1
100.9836	15
101.2322	1
101.4295	1
101.9906	27
102.3113	1
102.5423	1
102.9959	81
103.2788	2
103.4373	1
104.0087	39
104.3394	1
104.4951	1
105.0134	391
105.3189	2
105.5468	1
106.0232	32
106.2786	1
106.4493	1
106.5581	1
106.6334	1
107.036	179
107.347	2
107.7025	1
108.0235	22
108.5104	1
109.0407	126
109.6293	1
110.0147	6
111.015	36
112.0024	4
112.265	1
112.9423	7
113.3853	2
113.9903	16
114.177	2
114.5096	3
114.9876	242
115.3962	3
115.9987	83
116.2097	2
116.4933	3
116.9959	191
117.3165	2
118.0095	28
118.4341	2
119.0207	355
119.4093	2
119.6955	1
120.0154	46
120.291	1
120.4084	1
121.0135	152
121.3405	1
121.4123	1
121.5597	1
121.9982	17
122.2331	1
122.3502	1
122.7128	1
123.0088	55
123.469	1
124.0014	14
124.2733	1
125.0025	30
125.4523	1
125.6597	2
125.9673	17
126.426	1
126.6174	3
126.9646	98
127.2043	5
127.969	266
128.1927	3
128.4485	2
128.9787	270
129.3445	2
129.534	2
129.6137	1
129.9916	98
130.458	2
130.9888	202
131.2711	2
131.4866	1
131.6478	1
132.0004	56
132.5795	1
133.0074	219
133.3527	3
133.9853	18
134.4651	2
135.0018	102
135.6159	1
135.9847	30
136.3076	1
136.498	1
136.9709	128
137.235	2
137.4099	1
137.9595	17
138.2509	1
138.4552	2
138.969	60
139.2939	2
139.4288	1
139.9611	19
140.1035	5
140.2969	3
140.9702	228
141.3177	2
141.9758	171
142.3701	2
142.9884	271
143.2602	2
143.4091	1
143.4928	1
144.0015	89
144.2316	2
144.4592	3
144.999	245
145.3752	3
145.5258	1
145.7116	1
146.0068	36
146.2455	1
146.5141	1
146.6328	1
147.0077	116
147.368	1
147.5382	1
147.9956	19
148.3756	2
148.5861	2
149.0225	57
149.211	3
149.3407	1
149.5534	2
149.9855	16
150.3402	2
150.5524	1
150.9776	46
151.2938	5
151.978	127
152.493	4
152.9868	149
153.3364	1
153.5371	3
153.9957	79
154.2691	1
154.4237	1
154.5621	1
155.0084	222
155.3412	2
156.0105	121
156.248	2
156.3497	3
156.4782	3
157.0303	231
157.4385	3
158.0269	58
158.517	3
159.0289	137
159.2563	3
159.5249	3
159.7389	1
160.038	26
160.4391	1
160.6101	3
161.0479	72
161.2635	2
161.4981	1
161.6293	1
161.7063	1
162.0397	14
162.4328	2
162.8016	5
163.0507	48
163.3066	2
163.5199	3
164.0083	27
164.2569	3
165.0161	274
165.5464	3
166.0247	90
166.4754	2
167.0396	181
167.3921	4
167.6978	4
168.0573	61
168.3781	2
169.0547	175
169.3262	2
169.5173	2
170.0642	68
170.4916	2
171.0616	145
171.3392	4
171.585	2
172.0584	38
173.0559	91
173.4121	2
173.5692	1
174.0541	23
174.3092	1
174.5215	2
175.0564	45
175.4302	1
175.6427	3
176.0207	31
176.4056	1
177.0299	38
177.3006	6
178.0091	144
178.3427	3
178.5126	2
179.0279	206
179.3017	3
179.5509	2
180.044	80
180.2681	3
180.3945	2
180.5243	3
181.0383	185
181.5052	3
182.0414	66
182.4922	2
183.0465	139
183.5113	1
183.6489	1
184.0544	41
184.2592	4
184.3914	1
185.0478	71
185.5112	2
185.6428	1
186.0528	28
186.3086	2
186.583	1
187.051	50
187.3852	3
187.5561	2
187.9996	15
188.5346	4
189.0154	110
189.4861	3
190.0037	39
190.9946	98
191.3957	3
192.0178	91
192.2553	3
193.0189	178
193.3516	2
193.5527	2
193.6857	1
194.0268	77
194.3824	3
195.0263	172
195.3959	3
196.0154	47
196.5957	2
197.0436	137
197.328	3
197.4758	1
197.6733	2
198.0269	26
198.4399	2
198.5954	2
199.0425	56
199.3286	1
199.5643	2
200.0123	17
200.2377	3
200.459	1
201.0242	38
201.276	6
201.4178	3
201.9826	86
202.9962	107
203.4166	1
203.5081	1
203.6563	2
204.018	35
204.4082	3
205.014	98
205.2733	4
205.3988	2
205.7074	3
206.0251	75
206.3407	1
206.535	2
207.0242	150
208.0238	66
209.0295	126
209.4985	4
210.0399	37
210.2852	3
210.6544	2
211.041	71
211.3345	2
211.6078	1
212.0385	20
212.3397	2
213.0246	47
213.3343	3
213.4944	1
213.6866	5
214.0076	13
214.3057	3
214.9981	96
215.3019	3
215.5647	1
216.0121	47
216.4757	3
217.0147	91
217.5301	3
218.0275	46
218.3115	3
218.4071	1
218.6102	2
219.0339	111
219.4876	1
220.0476	56
220.3388	2
221.0416	105
221.3651	2
221.6593	2
222.059	42
222.2345	6
223.07	91
223.3966	2
223.6749	5
224.0701	33
224.4487	3
225.0729	44
225.4578	2
226.0326	41
226.3232	4
226.4863	4
226.6229	3
227.0649	45
227.3486	5
227.502	2
228.0338	43
228.2945	3
229.0424	78
229.4266	1
229.604	1
230.05	39
230.3488	1
230.5087	1
231.0616	89
231.3289	3
231.6903	2
232.0651	47
232.4815	3
232.6083	2
233.0806	92
233.4325	2
234.067	33
234.2914	4
234.4351	2
234.5684	2
235.0944	78
235.3483	3
235.4409	1
235.5974	1
236.0843	28
236.391	3
236.6072	2
236.7286	1
237.0852	58
237.4137	3
238.0667	22
238.3399	3
239.062	72
240.0429	22
240.376	3
241.0628	50
241.3454	4
241.5058	2
241.6492	1
242.0472	29
242.3159	2
242.4939	3
242.6409	2
243.0735	62
243.3458	3
243.6153	3
244.0728	43
244.4296	2
244.5873	1
245.0766	69
245.5364	1
246.0765	43
247.0874	67
247.4094	3
247.7032	2
248.0831	21
248.451	2
249.0968	50
249.4155	2
249.5523	1
250.0699	22
250.4529	3
251.1083	40
251.3778	2
251.5246	2
252.0553	28
252.4012	1
252.6207	1
253.0767	45
253.4538	1
254.0625	19
254.2235	6
255.0655	43
255.4915	2
256.0851	25
256.3819	1
256.5551	3
256.6639	2
257.0881	68
257.4352	1
257.5314	1
257.6487	1
258.0794	25
258.3552	2
258.4894	3
258.654	3
259.1004	56
259.4218	2
260.1008	24
260.4131	1
260.6414	2
261.1071	51
261.4005	3
261.5384	2
261.7243	3
262.1138	14
262.3726	2
263.0911	42
263.5841	3
264.0992	12
264.4303	3
265.0883	31
265.3962	2
265.7798	4
266.0856	14
266.3624	1
267.0868	39
267.3856	3
267.484	1
267.6257	1
267.7333	1
268.0917	16
268.4679	2
268.6705	2
269.0998	41
269.3521	2
270.0777	16
270.469	1
270.6441	1
271.1042	51
271.5572	1
272.0904	22
272.5493	1
273.099	48
273.6147	3
274.1021	20
274.4037	3
274.5229	2
275.124	35
275.6748	2
276.0816	20
276.4437	1
277.1037	29
277.4947	2
277.6756	2
278.122	16
278.4165	2
278.5741	2
279.0958	27
279.6943	2
280.0912	13
280.3702	4
280.6181	3
281.0989	33
281.4299	1
281.7581	3
282.1275	9
282.5453	3
283.1109	39
283.5394	2
284.1173	17
284.3938	2
285.1296	40
285.5086	2
285.803	2
286.1166	20
286.2503	8
286.4431	1
286.5881	1
286.7254	2
287.1316	37
287.4816	3
287.843	3
288.1177	14
288.487	1
289.0947	37
289.4271	1
289.5602	1
289.6805	2
290.0856	50
290.3882	1
290.4921	1
290.742	4
291.1258	26
291.5196	2
291.7432	1
292.1548	10
293.1208	26
293.49	3
293.6066	1
294.1002	9
294.5476	1
295.1238	37
295.5194	1
295.6297	1
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556.6725	4
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561.4583	5
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570.1742	8
570.6682	11
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571.584	11
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572.2183	5
572.3931	7
572.8546	11
573.317	8
573.928	11
574.4691	16
578.312	319
579.3828	62
580.2831	29
581.3447	139
581.8513	16
582.9858	14
583.7736	12
584.4884	11
584.9025	10
585.9354	17
586.6921	16
596.2972	999
597.283	350
598.1078	161
598.8683	94
600.0457	45
601.0345	23
601.8406	17
602.42	13
602.9603	11
603.1604	5
603.3663	8
603.5859	6
603.812	7
603.9702	4

NAME: 4-Keto-deepoxyneoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 598.4
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C(C(C)(O)2)C(C)(C)CC(C2)O)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(43)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36-39(8,9)25-33(41)26-40(36,10)44/h11-23,33,35,41-42,44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,28-15+,29-16+,30-19+,31-20+/t24?,33-,35-,40+/m0/s1
INCHIKEY: InChIKey=ZPTLDAKBBBVLKH-HRFXNPMVSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000119;
Comment: PrecursorMz=598.4, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 86
38.9823	31
41	68
42.9819	215
52.9861	35
54.9977	89
64.9839	32
66.9966	41
68.9993	70
76.9836	87
78.9951	74
81.007	81
83.0016	66
84.9946	33
86.9885	35
90.995	184
93.0193	93
95.0361	63
103.0124	34
105.0276	202
107.0403	88
109.0423	53
114.9968	101
115.9968	35
117.0105	86
119.0189	173
121.0274	73
125.0294	32
126.9774	39
127.9856	125
128.9892	127
129.9948	48
131.0023	112
133.012	100
135.0114	72
140.9755	96
141.9842	82
143	150
144.0057	47
145.015	136
147.0235	72
149.0226	32
151.9904	37
152.993	63
155.0164	108
156.0265	73
157.0402	134
158.05	31
159.0453	93
161.062	43
165.0317	94
166.0382	34
167.053	116
168.0523	36
169.0659	93
170.077	42
171.0827	76
173.0802	52
178.0378	52
179.0353	85
180.0452	35
181.0462	79
183.0529	75
185.0609	53
189.0316	36
191.0238	42
192.0193	32
193.0245	77
194.0344	32
195.0373	78
197.0482	63
199.0567	32
203.0233	30
205.0132	36
207.0379	56
209.0578	56
211.0504	36
219.0428	36
221.0603	41
223.0873	38
233.1086	76
235.1062	33
381.2354	32
506.3035	39
580.412	483
583.3934	109
598.3449	999

NAME: Deepoxyneoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C)C=CC=C(C)C=C=C(C(C)(O)1)C(C)(C)CC(C1)O
INCHI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24?,34-,35+,40-/m1/s1
INCHIKEY: InChIKey=GRSPARSXNHKGDG-TVDPAJLBSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000120; CHEMSPIDER 8730706; PUBCHEM 10555317;
Comment: PrecursorMz=584.42, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 836
13.976	1
14.9955	4
18.9686	1
24.9623	1
25.9701	6
26.9817	41
27.9925	4
28.9955	38
30.9769	7
36.96	6
37.9736	11
38.9827	105
39.983	10
41.0023	146
41.98	5
42.983	367
43.9788	4
44.9935	6
46.9739	1
48.9677	3
49.9716	25
50.9647	59
51.9778	22
52.9909	80
53.985	3
54.9941	204
56.0068	4
57.0101	78
57.9801	4
58.9859	30
59.9722	1
60.9641	7
61.9673	16
62.965	46
63.454	1
63.9575	9
64.9709	77
65.9867	13
66.993	115
67.9907	3
69.0036	154
69.9956	4
70.9899	38
72.9704	3
73.9488	14
74.9618	19
75.5535	1
75.9735	11
76.9796	206
77.2351	1
77.3897	1
77.9835	39
78.1921	1
78.994	168
80.001	21
81.0103	170
81.2285	1
81.9916	6
82.4561	1
83.0054	122
83.9939	3
84.9963	100
85.9509	7
86.9717	65
87.9626	4
88.9698	25
89.269	1
89.9983	8
90.1808	1
90.9976	375
91.3593	1
92.0085	37
92.6873	1
93.0174	244
93.2606	1
94.0249	12
94.5376	1
95.0272	155
95.5253	1
96.0147	6
97.0192	20
97.9701	5
99.0059	8
99.9886	2
100.5894	1
100.9931	10
101.2296	1
101.5142	1
101.9915	23
103.0018	65
103.3286	1
103.5837	1
104.0185	31
105.0245	468
105.35	1
106.0292	46
107.0313	201
107.5262	1
108.031	12
109.0443	107
110.0171	5
111.0118	21
112.022	1
113.0123	9
113.1987	1
113.9819	8
114.2322	2
114.9855	219
115.3431	1
115.9907	66
116.2258	2
117.0006	173
117.3107	1
118.0107	33
118.2529	1
119.0147	404
119.4935	1
120.0144	34
120.4901	1
121.0245	143
121.3313	1
122.0071	11
123.0175	40
124.0125	2
125.0179	29
125.3019	1
125.5137	1
125.9691	14
126.9706	69
127.9806	245
128.9854	269
129.3773	1
129.9843	90
130.9956	222
131.3026	1
132.0061	43
132.5408	2
133.0087	193
133.3386	1
133.9969	20
134.4943	1
135.009	79
135.3678	1
135.9865	6
136.9867	20
137.9782	4
138.3838	1
138.9643	37
139.9823	11
140.1901	3
140.9771	201
141.2708	1
141.9848	170
142.9897	257
144.0035	92
145.0098	271
145.5163	2
146.0045	24
146.3347	1
146.5731	1
147.0214	94
147.3083	1
147.4998	1
147.6124	1
148.0168	11
148.4956	1
149.0171	51
149.5223	1
149.9899	10
150.9987	30
151.9833	89
152.2415	2
152.9867	122
153.9977	52
155.0103	196
155.3474	1
156.0285	125
157.0309	247
157.3719	2
158.0462	53
159.051	158
159.3678	1
160.0332	17
160.296	1
160.4649	1
161.0538	48
162.0423	7
163.039	25
164.0413	13
165.0181	176
165.3526	2
166.0367	62
167.044	155
167.381	1
168.0541	57
169.0641	179
169.4839	1
170.0687	64
170.3306	1
171.0761	139
171.5295	1
172.0775	26
173.0654	79
174.0318	12
174.6239	1
175.0812	45
175.4975	1
176.0246	20
177.0424	23
178.0237	97
179.0266	150
180.0328	60
180.283	1
181.0405	139
181.3919	1
182.0433	55
183.0543	142
183.3355	1
184.0551	35
185.0538	71
185.3537	1
186.0578	14
186.4846	1
187.0503	34
188.0324	7
188.2886	1
189.0111	54
189.2974	2
190.0101	21
191.0145	73
192.016	54
192.3842	1
193.0264	126
193.4207	1
194.0236	51
194.3901	2
195.0337	136
196.0403	35
197.0482	109
197.3859	2
197.5914	1
198.0566	20
198.3712	1
199.0484	50
199.4907	1
200.0298	12
200.274	1
201.0309	25
202.001	48
202.2571	2
202.9956	54
204.0154	23
204.3853	1
205.0145	60
205.3502	1
206.0244	43
207.0348	92
208.021	37
209.0475	91
209.4307	1
209.6093	1
210.0346	19
211.0602	49
211.3865	1
212.0399	10
213.0367	28
214.0292	7
215.0186	52
215.5024	1
216.0196	21
217.0362	53
217.3475	1
218.0381	24
218.38	1
219.0397	57
219.4669	1
220.0521	28
220.3438	1
221.0588	60
221.4795	1
222.0749	22
222.4278	1
223.0728	50
223.4758	1
224.096	11
224.375	1
225.0829	26
226.0369	17
227.042	19
227.5735	1
228.0537	17
229.0499	35
229.3822	1
230.0624	19
231.069	38
231.4323	1
232.0798	22
233.0987	78
233.4435	1
234.0866	19
234.3133	1
235.093	42
235.5605	1
236.0776	11
236.3963	1
237.1014	28
237.3799	1
238.0958	7
239.0786	24
240.0583	8
240.3741	1
241.0698	20
242.0656	11
243.077	30
243.5264	1
244.0589	14
244.4274	1
245.085	35
245.6059	1
246.0836	17
246.4272	1
247.0937	36
247.4927	1
248.0881	10
248.3544	1
249.1115	29
250.0709	7
250.4451	1
251.1131	19
252.0585	11
253.0972	21
253.3548	1
253.4998	1
254.0614	7
255.1162	38
255.4552	1
256.0872	9
256.3704	1
257.1099	27
257.4984	1
258.0963	10
258.3904	1
258.5676	1
259.118	27
259.8024	1
260.1268	10
261.1176	23
261.6742	1
262.1481	5
263.1213	18
264.139	4
264.4841	1
265.1036	15
266.1037	6
267.1026	16
268.1187	8
268.3779	1
268.5858	1
269.1224	23
269.603	1
270.1335	14
270.5193	1
270.6802	1
271.1181	21
271.3979	1
272.1367	7
272.5319	1
273.131	19
274.1158	6
275.1371	16
276.0926	5
276.5251	1
277.1272	11
277.4817	1
278.1107	5
278.3788	1
279.1176	10
280.1031	5
280.3586	1
281.1282	14
281.6486	1
282.105	5
283.1355	17
284.1142	6
285.1467	20
286.1302	5
287.1455	10
288.1619	4
289.1453	10
289.6858	1
290.1114	3
290.7677	1
291.1503	7
292.127	3
292.497	1
293.149	9
294.1381	5
295.1465	10
296.1432	4
296.4105	1
297.1682	20
298.1315	6
299.162	14
300.1228	4
300.5507	1
301.1389	6
302.1171	3
303.1556	6
304.1392	3
305.1265	4
305.3167	2
306.078	2
306.3658	1
307.1541	8
307.6555	1
308.1174	3
308.6033	1
309.148	6
310.1293	4
311.1242	7
312.1406	5
313.1466	4
313.4376	1
314.1606	3
315.1514	5
316.0886	2
317.1364	5
317.5212	1
318.1541	2
318.3525	1
318.6091	1
319.1393	7
319.6808	1
320.148	2
321.1372	5
322.1719	2
322.5854	1
323.155	4
324.1554	2
324.3853	1
325.1524	4
326.136	1
326.3149	1
327.1604	4
327.5424	1
328.1856	1
328.3568	1
329.1713	5
330.1408	1
330.3951	1
331.1665	4
332.1783	1
332.3609	1
333.1867	6
333.5165	1
334.1782	3
334.3772	1
335.1983	7
336.1865	3
337.2116	5
338.2321	3
338.3513	1
339.1902	3
340.1421	1
341.2119	3
342.172	1
342.5505	1
342.8907	1
343.201	3
343.3189	1
344.1571	1
345.1894	4
346.1699	2
346.3056	1
347.2003	5
347.3958	2
348.189	3
348.6227	1
349.1807	7
350.1946	4
351.2015	5
351.5891	1
352.1794	3
353.1788	2
353.4228	1
354.1791	1
355.1895	2
356.062	1
357.2136	2
358.1696	1
358.3746	1
359.197	3
360.2451	4
361.2266	4
361.4523	1
362.2316	4
362.4799	1
362.897	1
363.2351	5
363.4828	1
364.1691	2
364.3528	1
365.2135	5
366.1997	2
366.4127	1
366.7452	1
367.2345	21
367.5522	1
367.976	1
368.1555	1
369.1905	1
370.0647	1
370.2471	1
371.2083	2
372.1804	1
372.3322	1
373.2124	4
374.2703	2
375.2114	2
376.2096	3
376.3914	1
377.2192	3
378.237	3
379.23	2
380.2146	1
381.2263	1
382.3266	1
382.4806	1
383.2268	1
384.3067	1
385.2134	1
386.1917	1
387.2413	2
388.2354	1
389.2154	2
389.3923	1
390.1448	1
390.3032	1
391.2321	3
391.4033	1
392.2716	2
393.2814	1
395.2177	1
395.3819	1
397.2694	1
398.1883	1
398.7888	1
399.2673	2
400.2386	1
401.2978	2
402.2586	3
403.0123	1
403.2459	2
403.4367	1
404.2283	2
404.3577	1
405.0915	1
405.2566	1
406.1549	1
407.2663	1
409.2968	1
409.4294	1
410.2497	1
411.2299	1
412.2395	1
413.2812	3
414.2639	1
414.4937	1
415.2495	4
415.964	1
416.2759	2
417.2082	2
417.3224	1
418.2626	1
419.2222	2
419.4707	1
420.2347	1
420.3654	1
421.3031	1
423.2751	1
424.158	1
425.1889	2
425.3847	1
426.2491	1
427.2708	2
427.4063	1
428.2512	4
429.2531	3
429.4507	1
430.2565	1
431.2108	2
432.1859	1
432.3558	1
433.1967	1
435.2245	1
435.8607	1
437.2733	1
438.1154	1
439.2261	1
439.5289	1
439.9326	1
440.2583	1
440.9456	1
441.2707	4
441.7315	1
442.0709	1
442.2659	1
443.2584	1
444.2303	2
444.4297	1
445.243	1
447.1393	1
447.5532	1
447.7998	1
448.1966	1
449.4034	1
450.1999	1
451.1874	2
452.1549	1
452.3437	1
452.5425	1
453.2928	1
453.5552	1
453.7977	1
454.2812	1
455.2039	1
455.4207	1
456.2755	2
457.0582	2
457.4624	1
457.7336	1
458.1207	1
458.389	1
458.5915	1
459.2305	1
460.7347	1
461.1444	1
461.2867	1
461.439	1
461.6898	1
461.9901	1
462.2982	1
462.5226	1
462.7843	1
463.3391	2
463.7308	1
464.6317	1
465.2888	1
465.4297	1
466.2169	1
466.4179	1
467.3039	4
467.4755	2
467.7366	1
468.2908	1
469.2879	2
469.4373	1
469.7556	1
470.1076	1
470.408	1
470.7092	1
471.1119	1
471.4159	1
471.5654	1
471.8251	1
472.0762	1
472.3266	1
472.9033	1
473.2696	1
473.5093	1
473.9879	1
474.1876	1
474.4874	1
474.8867	1
475.3181	1
475.8899	1
476.0796	1
476.3272	1
476.8546	1
477.2804	2
477.6963	1
478.2302	1
478.4893	1
478.6675	1
479.1385	1
479.321	1
480.1714	1
481.2137	2
481.5044	1
481.6326	1
482.07	1
482.3077	1
482.4738	1
483.2513	3
483.4805	2
483.59	1
484.2939	3
484.6212	1
485.189	1
485.3394	1
485.4568	1
485.5886	1
486.2546	1
487.2487	1
488.404	1
489.2562	1
490.0692	1
490.3689	1
490.7794	1
491.3887	1
492.3278	31
493.0409	1
493.3234	1
493.925	1
494.3084	1
495.1468	1
495.3228	1
495.7155	1
496.426	1
497.3089	2
498.3127	2
498.5052	1
499.2208	1
499.3488	1
500.4387	1
503.076	1
503.3301	1
504.328	2
504.5964	1
505.3244	2
505.532	1
507.3748	1
509.0545	1
509.3853	1
510.3141	2
510.6549	1
510.9686	1
511.3424	1
511.6919	1
512.3436	1
512.6638	1
513.3234	1
515.5826	1
516.1671	1
516.4786	1
517.1211	1
517.5984	1
518.7947	1
519.5001	1
520.1376	1
520.5822	1
521.2677	1
521.4278	1
522.0497	1
522.322	1
522.5736	1
523.2778	1
523.5015	1
524.2128	1
524.5789	1
525.3016	3
525.5211	2
526.2983	4
526.6172	1
527.2936	2
527.5961	1
528.2282	2
528.4005	1
529.6649	1
530.2084	1
530.5101	1
532.2016	1
532.6093	1
533.2566	2
533.5541	1
534.3568	1
535.3511	1
535.5778	1
536.4413	1
536.9235	1
537.2269	2
537.5466	2
538.2779	2
539.3683	3
539.5007	2
540.3257	6
540.5876	2
540.8981	1
541.3719	3
541.5873	1
541.9036	2
542.1541	2
542.7416	1
543.2447	1
543.5668	2
543.8552	1
544.0978	2
544.3569	2
544.9188	1
545.2001	1
545.6703	2
545.9874	2
546.5722	2
547.3074	2
547.5958	2
548.3647	4
548.8915	2
549.3232	3
549.6082	2
550.2604	3
551.3508	17
551.925	1
552.3525	2
552.7034	1
553.3364	2
554.452	4
555.4474	4
556.4866	6
566.4183	306
567.4119	30
569.4033	115
569.8582	9
570.9449	6
584.3458	999
585.3789	167
586.146	76
586.9439	40
587.7812	21
588.8659	10
589.9507	6
590.6615	3
591.4903	4
591.7943	2
592.3778	2
592.96	2
593.241	1

NAME: Dehydro fucoxanthin acetate; FAB-EBEB; MS2; m/z
PRECURSORMZ: 682.42
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=C(C=CC=C(C(=O)CC(C(C)(C)3)(O2)C(CC(OC(C)=O)C3)2C)C)C)=CC=C(C=CC=C(C)C=C=C(C1=C)C(CC(C1)OC(C)=O)(C)C)C
INCHI: InChI=1S/C44H58O6/c1-30(19-15-20-32(3)23-24-39-34(5)25-37(48-35(6)45)26-41(39,8)9)17-13-14-18-31(2)21-16-22-33(4)40(47)29-44-42(10,11)27-38(49-36(7)46)28-43(44,12)50-44/h13-23,37-38H,5,25-29H2,1-4,6-12H3/b14-13+,19-15+,21-16+,30-17+,31-18+,32-20+,33-22+/t24?,37-,38+,43-,44+/m1/s1
INCHIKEY: InChIKey=FGAMQNGFFIKHJD-MCBDCWICSA-N
COLLISIONENERGY: 3
FORMULA: C44H58O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000121;
Comment: PrecursorMz=682.42, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1588
14.0017	1
14.9969	3
22.8617	1
25.9953	1
26.9886	9
27.9688	1
28.9994	6
36.9929	2
37.9837	3
38.9919	29
39.9906	2
41.0112	46
42.0043	2
42.9858	422
45.0027	3
48.98	1
49.9832	7
50.781	1
50.9839	19
51.995	6
52.9938	33
54.0074	1
55.0143	58
56.0341	1
57.0185	14
58.0364	1
58.9929	6
60.9957	3
61.9881	8
62.9776	14
63.9976	3
64.9943	27
65.9991	7
67.0077	42
67.9908	2
69.0057	67
70.0163	2
70.9989	17
72.0042	1
73.0146	1
73.9615	5
74.9838	7
75.171	2
75.4274	1
75.6574	1
75.9811	4
76.9926	81
77.4192	1
77.9915	14
78.613	1
79.0057	65
80.0152	5
81.0192	62
81.2724	1
82.027	2
83.0284	33
84.0233	2
85.019	22
85.993	3
86.9882	5
88.0006	1
88.1687	1
88.9681	11
89.6891	1
90.0047	3
90.1681	1
90.419	1
91.0093	138
92.0326	13
93.0314	122
93.4133	2
94.0382	7
94.4812	1
95.0265	77
95.8154	1
96.0347	4
97.0361	9
97.9899	2
99.0104	4
100.029	2
101.0059	5
101.2254	1
101.4194	1
102.0169	10
102.4085	1
102.7278	1
103.0208	38
103.4704	1
104.0283	18
104.2835	1
105.0379	190
105.2944	1
106.0474	13
107.0532	92
107.4971	1
107.7671	1
108.035	9
108.2895	1
108.4748	1
108.6515	1
109.0758	471
109.3712	2
110.0427	4
111.0375	19
111.9724	2
112.1419	1
112.5078	1
113.0141	6
113.2818	1
113.9726	4
114.2125	1
114.4772	1
115.0092	85
115.2758	1
116.0201	34
116.406	1
116.609	1
117.0282	74
117.2416	1
117.537	1
118.0454	16
118.3412	1
119.0402	204
119.2668	2
119.4883	1
120.0293	18
120.3252	1
120.5303	1
121.0471	149
121.3016	2
122.0158	12
123.0309	27
124.0189	3
125.0328	6
125.9919	7
126.2951	1
126.6088	1
127.0006	32
127.3577	1
127.9967	112
128.2866	2
128.6124	2
129.012	118
130.0192	45
130.3764	1
130.5905	1
131.0174	91
131.331	1
131.5379	1
132.0304	20
132.3624	2
132.58	1
133.0336	101
133.339	1
133.6259	1
133.7803	1
134.0089	7
134.4377	1
134.6268	1
135.0417	209
135.5335	1
136.0099	8
136.6963	1
137.0319	79
137.8308	1
138.0086	4
138.1291	2
138.9857	25
140.0199	6
140.1664	4
140.3349	2
140.5602	1
140.9874	71
141.3293	1
142.0056	73
142.308	1
143.0126	144
143.2478	2
144.02	26
145.0188	126
145.2652	1
145.4638	1
145.6495	1
146.0171	16
146.2859	1
146.5769	1
147.0227	106
147.5977	1
148.0348	11
148.4974	1
149.0244	28
149.2941	1
150.0035	6
150.5574	1
151.0312	37
151.2984	1
151.506	2
151.9903	41
152.2754	1
152.484	2
152.9956	53
153.5005	2
153.992	26
154.4129	1
155.0286	107
155.3592	2
155.4585	1
155.6308	1
156.0286	51
156.3665	1
156.4712	1
156.6483	1
157.0404	124
157.5143	2
158.0293	21
158.5014	1
159.0315	86
159.3396	1
159.5968	1
160.0301	14
161.0452	51
161.2934	1
161.7693	1
161.904	2
162.0704	6
162.3817	1
162.5807	1
163.0611	21
163.306	1
163.4385	1
163.6432	1
164.0588	5
164.3319	2
165.0171	100
166.0066	30
166.556	1
167.0435	69
167.3562	1
167.6597	1
168.0628	32
168.2465	2
168.5066	1
168.6919	2
169.0619	91
169.457	2
169.5856	1
170.0729	41
170.331	2
170.5549	1
171.0862	85
171.4078	1
171.4906	1
172.0786	23
172.2793	2
172.4473	1
172.6833	1
173.096	74
173.4142	2
173.853	2
174.1135	6
175.0833	16
175.4796	1
176.0343	9
177.0585	16
177.3008	2
178.0584	56
178.4073	1
178.6858	1
179.0669	111
179.4293	1
180.0683	40
180.3457	1
180.605	2
181.076	88
181.4155	2
181.7473	1
182.0806	34
183.0867	98
183.4911	2
183.7417	2
184.0755	27
184.4417	1
185.1028	49
185.4535	1
186.0844	11
186.5715	3
186.7069	2
187.0927	23
188.0725	5
188.3365	1
189.0452	39
189.4103	2
189.6453	2
190.0461	13
190.2371	2
190.4746	2
191.0343	38
191.5895	1
192.0398	43
192.378	2
192.5432	4
193.0562	90
193.3931	1
194.0733	42
194.4017	1
194.6059	1
195.0706	105
195.3707	2
195.4728	1
196.07	38
196.3901	1
196.6921	2
197.0678	84
197.4713	2
197.6236	1
198.0804	24
198.3089	2
198.4978	1
199.0842	63
199.4637	2
200.0704	13
200.3032	2
200.4954	2
200.6329	2
200.7338	1
201.0763	14
201.2448	4
201.5659	3
202.0152	35
202.381	2
203.031	41
203.3334	1
203.4949	2
204.0307	17
204.2847	2
205.0406	47
205.5728	17
206.0686	38
206.2934	2
206.6259	3
207.0582	77
207.3781	1
208.0491	33
208.4243	1
208.6191	2
209.0654	74
209.3417	1
209.6053	1
209.7331	1
210.0854	25
210.4003	2
210.501	2
210.6265	1
211.0589	62
211.4075	2
211.6826	1
212.0777	14
212.5546	2
213.0659	45
213.5526	2
214.0282	6
215.0022	46
215.4429	3
216.0353	23
216.3119	1
216.5131	2
217.0456	45
217.3055	1
218.0509	26
218.3944	1
219.0591	55
219.4004	2
219.5538	2
220.0454	36
220.5508	1
221.0651	67
222.0347	23
222.4192	1
222.654	2
223.0885	56
223.4385	1
223.6904	1
224.051	14
224.2893	1
224.5478	1
225.0954	25
226.025	9
226.3748	1
227.0688	18
227.4404	1
227.6815	1
228.0203	13
228.2687	1
228.4301	1
228.6616	2
229.0432	40
229.4484	1
229.6946	1
230.0724	23
230.6093	1
231.0673	57
231.514	1
232.0788	27
233.0835	59
234.0984	27
234.5481	3
235.1121	48
235.6252	4
235.7992	1
236.0972	14
236.5457	2
237.1118	40
237.7437	1
238.1139	7
238.3214	2
238.5451	2
238.7915	3
239.1149	28
239.3938	2
239.6127	1
240.0417	7
240.4561	2
240.6784	2
241.0719	18
241.4873	1
241.6724	1
241.8201	2
242.0831	8
242.3063	2
242.4797	1
243.1029	28
243.8203	3
244.1041	19
244.5614	2
245.117	42
245.4415	2
245.5787	1
246.1142	26
246.3528	2
247.0972	46
247.6339	2
248.1171	20
248.3737	3
248.6288	1
249.1366	56
249.5299	1
250.1305	16
250.4354	2
250.563	1
250.6841	1
251.137	29
251.5184	1
252.0553	12
252.4694	1
253.0943	21
253.4166	1
253.6046	1
253.7308	2
254.0914	7
254.4276	1
254.6556	1
255.1117	17
255.5067	1
256.0875	9
256.5764	1
257.1086	26
257.5708	1
258.0958	12
258.4048	1
258.5875	1
259.1193	40
259.5557	1
260.1137	15
260.5405	1
261.1363	50
261.5061	1
261.7086	1
262.1437	12
262.6068	1
263.1426	57
263.6139	1
264.1385	11
264.4368	2
264.5275	1
265.1356	19
265.5018	2
265.6776	1
265.8084	1
266.1396	11
266.4855	1
267.1275	16
267.5701	1
268.1158	7
268.4579	1
268.5675	1
269.0946	21
269.4769	1
269.7013	1
270.118	8
270.4378	1
271.1216	15
271.7769	1
272.1107	10
272.6393	2
273.1443	21
273.5234	1
274.1169	13
274.5075	1
274.6198	1
275.1529	31
275.3864	2
275.5469	2
276.1573	12
276.6899	2
277.1497	19
277.5997	2
277.7087	2
277.8875	1
278.1867	7
278.6049	1
279.1281	10
279.4168	2
279.8277	2
280.1657	5
280.4406	1
281.1134	14
281.4622	2
281.6805	4
282.1706	8
282.3356	1
282.7141	1
283.1386	16
283.5254	1
283.6896	3
284.1422	6
284.4683	2
284.6926	2
285.1453	20
285.7575	3
286.1257	9
286.4577	1
287.159	21
287.3752	2
288.1638	7
288.4155	1
288.5561	3
288.7247	2
289.1615	21
289.646	1
290.1647	8
290.5429	2
290.7353	2
291.1555	14
291.4614	1
292.0544	5
292.6993	1
293.1386	9
293.5171	2
294.1672	3
294.3212	1
294.5854	1
295.1303	12
295.5222	1
295.677	1
296.0797	7
296.3226	2
296.5161	1
297.1643	17
297.7204	1
298.1504	6
298.3803	1
298.5105	1
298.7042	1
298.9151	1
299.1986	21
299.7632	1
300.1515	6
300.2892	3
300.454	1
300.7921	1
301.1656	10
301.4353	2
301.6192	1
301.8179	2
302.0711	4
302.2716	3
303.1518	12
304.0206	1
304.2913	4
304.5009	1
305.1803	10
305.6822	1
306.0504	4
306.2948	1
306.4806	1
306.8555	1
307.17	7
307.4577	2
307.5971	1
307.7636	1
308.0967	5
308.2691	4
309.1762	14
309.4385	1
309.6489	1
309.7867	1
310.1521	6
310.5283	1
311.1612	15
311.5557	1
311.7265	3
312.1788	6
312.3356	2
312.7575	1
313.176	16
313.4766	1
313.607	1
313.8118	1
314.1867	4
314.3759	1
314.5121	1
314.7624	2
315.1803	16
315.5537	2
315.7115	1
315.8676	1
316.2105	4
316.5402	1
317.136	9
317.3351	5
317.8467	2
318.1674	4
318.3931	1
318.8304	1
319.1603	7
319.3778	2
319.5002	1
319.8938	1
320.1526	3
320.3213	1
320.806	2
321.1476	8
321.5265	1
321.6249	1
322.1478	4
322.8048	1
323.1606	8
323.3891	3
323.5885	1
323.8376	1
324.1679	5
324.379	2
325.1481	12
325.6383	2
326.2287	5
326.5028	1
326.7488	1
327.1679	13
327.5937	1
327.7362	1
328.1239	5
328.3203	3
328.6119	1
328.8241	1
329.2061	14
329.7406	1
329.9743	2
330.2653	5
330.4998	2
330.7154	2
331.1879	8
331.5453	1
332.0204	3
332.1638	2
332.367	1
332.6	1
333.1424	4
333.4087	1
334.1594	3
334.687	1
335.1508	11
336.1467	6
336.3882	1
336.7235	1
337.1468	10
337.3286	3
337.5262	1
338.1763	5
338.4594	1
338.8571	1
339.2342	8
339.4476	2
339.6943	1
340.1794	3
340.4236	1
340.5016	1
341.187	10
341.5417	2
342.1575	4
342.3461	3
342.597	1
343.1339	5
343.3251	5
344.1314	3
345.1964	5
345.4184	2
345.7219	1
346.2117	3
346.4246	1
346.8163	2
347.11	5
347.283	2
347.4102	1
347.604	1
347.9909	3
348.1906	1
348.5167	1
348.6523	1
348.7654	1
349.1998	7
349.3404	3
349.645	1
349.8289	2
350.1318	2
350.3141	2
350.5796	1
351.1881	8
352.1863	5
352.6301	1
353.2138	10
354.2195	4
354.5419	1
355.24	6
355.6207	1
355.974	1
356.2325	3
356.7263	1
357.2027	6
357.4488	1
357.9818	1
358.1282	1
358.2696	2
358.3527	1
359.0555	1
359.3391	2
359.8141	1
360.0029	1
360.2042	1
360.6934	1
360.933	1
361.2225	2
361.3923	1
361.7967	1
362.0064	1
362.2444	1
362.4707	1
362.5923	1
363.1066	6
363.4687	1
364.0006	1
364.1779	2
364.5575	2
364.6857	1
365.2061	10
365.7981	1
366.1704	3
366.4435	1
367.2131	12
368.0261	3
368.2102	4
368.371	1
368.6817	1
368.8242	1
369.2566	15
369.5474	1
369.9332	1
370.2582	2
370.5282	1
371.1883	5
371.7709	1
372.0477	1
372.3111	2
372.5303	1
372.7446	1
373.179	2
374.0103	1
374.1729	1
374.3597	1
375.1828	8
375.3596	2
375.7975	1
375.9961	3
376.1112	3
376.3055	2
376.454	1
376.8945	1
377.2516	4
377.4527	1
378.1861	2
378.2921	1
378.4306	1
378.7686	1
379.1983	7
379.3928	3
380.2458	4
380.4612	1
380.6849	1
380.8828	1
381.235	9
381.6007	2
382.2603	4
382.4666	1
382.616	1
383.2264	10
383.9517	1
384.2513	3
384.6735	1
385.2635	8
385.3596	4
385.9814	1
386.2343	1
386.675	1
387.2193	2
387.5591	1
387.7779	1
388.2755	1
388.6437	1
389.1832	4
389.2892	2
389.4688	2
389.706	2
390.2155	3
390.441	1
390.882	1
391.2278	4
391.6664	1
392.1602	2
392.2905	3
392.4718	2
392.8896	1
393.0132	1
393.2689	3
393.4653	2
393.6926	1
394.2115	2
394.3595	2
394.8609	1
395.2137	9
395.4861	2
396.2861	5
396.5286	1
396.725	1
396.9474	1
397.2317	6
397.47	1
398.1347	3
398.3421	2
399.2389	8
399.679	1
399.9981	3
400.2603	4
400.5728	2
400.7699	1
401.0731	3
401.2369	5
401.3923	1
401.6086	1
402.1442	1
403.2363	5
403.3867	1
403.5321	1
404.2692	2
404.7782	1
405.1644	2
406.2068	1
406.3832	1
406.8146	1
407.2159	1
407.3773	2
408.2628	2
408.532	1
408.7637	1
409.2144	6
409.5222	1
410.2566	5
410.5819	1
411.2687	15
411.6494	1
412.102	2
412.2886	2
413.219	4
413.5027	1
414.1738	2
414.342	2
415.1974	3
415.636	1
416.3031	1
416.4094	1
417.0858	1
417.3445	3
418.1257	1
418.3451	1
418.9991	1
419.1389	1
419.3692	1
420.1505	2
420.4655	1
421.3139	1
421.6071	1
421.752	1
422.0637	1
422.258	3
422.3443	1
422.8637	1
423.2726	3
423.4469	1
423.9161	1
424.299	4
424.7875	1
425.1077	1
425.365	2
425.5611	1
426.2022	6
426.39	3
426.768	1
426.9624	2
427.2575	8
427.4268	4
427.7722	1
428.1394	4
428.3138	4
428.4722	1
428.7506	1
428.8671	1
429.0465	1
429.288	1
429.5949	1
429.714	1
430.29	3
431.371	2
431.5219	1
431.8692	1
432.2953	1
433.3069	1
434.2622	1
435.1805	2
435.8477	1
436.0294	1
436.2689	3
437.3481	3
437.7777	1
438.008	1
438.2349	1
438.4401	1
438.9719	1
439.2382	1
439.4568	1
440.6713	1
440.9946	2
441.2032	4
441.3682	1
441.8726	2
442.1524	5
442.3643	4
442.6283	1
442.8427	1
443.2793	10
443.4603	3
443.7401	1
444.2471	3
444.4264	2
445.3005	1
446.4094	2
447.2107	1
448.7088	1
449.2781	1
449.8667	1
450.0864	1
450.2189	1
451.0641	1
451.3476	2
451.657	1
452.0247	1
452.5614	1
453.022	2
453.3076	1
453.5622	1
454.1619	1
455.1813	3
455.3899	2
455.6287	1
456.3156	1
456.9398	1
457.3118	8
458.003	1
458.2117	1
458.3801	1
458.6483	1
459.286	22
459.7494	1
460.2179	2
461.2321	1
463.3035	3
464.2626	1
464.9334	1
465.2898	1
465.5984	1
466.0219	1
467.2865	1
468.2091	1
469.2451	3
469.4531	1
470.2123	7
470.5102	2
470.6704	1
471.2233	13
471.8912	1
472.158	2
472.5558	1
473.0828	1
473.4084	1
474.0529	1
474.3768	1
475.1935	2
475.2984	1
476.0631	2
476.1789	1
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477.3617	2
477.5598	1
478.1148	1
479.3507	2
479.5421	1
480.2097	1
481.5021	1
481.6348	1
481.8616	1
482.8006	1
483.2491	1
483.3995	2
483.5641	1
484.069	1
484.2479	4
484.3571	2
485.0199	1
485.2451	3
485.4047	2
486.0289	1
486.2297	1
486.3835	1
487.154	2
489.1405	1
489.3061	2
490.1878	1
490.5789	1
490.903	1
491.3857	1
491.515	1
492.3965	1
493.127	1
493.3411	1
493.4796	1
494.1085	1
495.28	2
495.4664	1
495.9879	1
496.2592	1
496.4675	1
497.304	1
497.577	1
498.3624	1
499.0772	1
499.2133	1
500.292	3
500.4533	1
501.2641	3
501.4775	1
501.8901	1
502.0691	1
502.2111	1
502.4346	1
502.8371	1
503.1883	1
503.3883	2
503.5589	1
504.364	1
505.3524	1
505.5272	1
505.7138	1
506.314	1
507.3126	3
507.4025	1
507.5505	1
507.7422	1
508.0793	1
509.2033	1
509.4665	1
509.8322	1
510.0626	1
510.4014	2
511.0547	1
512.1782	2
512.9031	1
513.3279	1
514.1731	1
514.428	1
514.5314	1
514.8998	1
515.2051	2
515.333	1
515.492	1
516.2146	1
516.5797	1
516.8674	1
517.0861	1
518.0738	1
518.2168	2
518.3237	1
519.2139	2
519.4074	3
520.2198	1
520.4114	1
521.1851	1
521.454	1
521.9186	1
522.1589	1
522.542	1
522.9058	1
523.3621	2
523.6376	1
523.7839	1
524.2141	1
524.9216	1
525.1452	2
525.32	1
526.2075	1
526.3983	2
526.8	1
527.2396	2
527.4043	2
527.9783	1
528.1129	1
528.3246	1
528.5818	2
529.2947	4
529.4847	1
529.8453	1
530.0387	1
530.2842	3
530.4246	1
530.591	1
530.9819	1
531.2341	2
531.3199	1
531.5427	2
531.9118	1
532.2178	1
533.1158	1
533.2521	1
533.5489	1
534.3461	1
535.2972	1
535.4578	2
535.8262	1
536.335	4
536.4772	1
536.6917	2
537.0634	2
537.2745	1
537.4427	1
537.8911	1
538.1484	2
538.3074	1
538.8424	1
539.2218	3
540.1665	3
540.3406	3
540.4904	1
540.7268	1
541.1104	1
541.4142	1
541.627	1
542.2168	2
542.3456	1
542.5105	2
542.8538	1
543.1011	1
543.4285	1
543.6742	1
544.142	2
544.2405	1
544.4231	1
544.6057	1
544.9348	1
545.2419	3
545.4894	1
545.6257	1
545.9699	1
546.3259	1
546.4926	2
546.8351	1
546.9647	1
547.3115	2
547.5328	2
548.4093	2
548.5042	1
549.1138	1
549.3749	2
549.5361	2
549.8628	1
550.239	1
550.3893	1
550.674	2
550.9914	1
551.2089	2
551.4692	1
551.801	1
551.9891	2
552.1243	2
552.346	1
552.4771	1
552.7013	1
553.0624	1
553.4009	2
554.2853	7
554.4718	3
554.9598	1
555.5226	1
555.6697	1
555.9158	2
556.3182	1
556.4341	1
556.9037	1
557.4053	1
557.5884	1
558.048	1
558.6109	1
558.7865	1
558.9924	2
559.6646	1
560.0326	1
560.1578	1
560.3048	1
560.6771	1
560.9973	1
561.2611	4
561.3947	2
561.5426	1
561.9132	1
562.3527	4
562.7048	1
562.8318	1
563.3032	5
563.5067	1
563.631	1
564.3009	2
564.4833	3
565.0918	3
565.3019	1
565.5364	2
565.8391	1
566.1728	3
566.3459	1
566.6696	2
566.9352	2
567.1916	2
567.3665	2
567.5665	3
567.981	1
568.1491	2
568.2702	1
568.4391	1
568.8292	1
569.0344	1
569.4346	1
570.2173	1
570.3721	2
570.5503	3
570.8303	3
571.2129	3
571.6072	1
571.7947	1
572.2169	1
572.6096	2
572.8719	1
573.2428	1
573.5136	1
573.8239	2
574.3891	1
574.548	1
574.8811	1
575.2873	2
575.3748	1
575.5236	1
575.6498	1
575.7608	1
576.1452	3
576.3773	1
577.2488	2
577.7341	2
577.9755	2
578.1539	1
578.3751	1
578.667	1
579.2458	5
579.4965	5
579.6899	1
579.8288	1
580.0719	3
580.342	8
580.4908	3
580.9805	1
581.2649	3
581.386	1
581.6326	1
581.7664	1
581.9211	1
582.2535	6
582.4622	5
582.7424	1
582.8535	1
583.2506	3
583.424	3
583.6234	1
583.7563	1
583.9196	1
584.2822	1
584.4194	1
584.7021	2
584.8183	2
585.0438	1
585.2609	2
585.4705	1
586.1698	4
586.4391	3
586.8743	3
587.1595	1
587.3472	2
587.6317	2
587.9962	3
588.3379	4
588.4759	1
588.6594	2
589.0693	2
589.2461	3
589.4683	6
590.3395	17
590.8657	5
591.1687	5
591.4002	6
591.9634	6
592.4205	10
592.8348	9
593.0528	5
593.3601	8
593.9191	5
594.0513	2
594.3115	4
594.5456	3
594.8689	3
595.1367	2
595.3707	5
595.5358	2
595.6334	1
595.9218	2
596.342	4
596.5395	3
596.6883	1
596.9337	1
597.3069	4
597.4196	1
597.5557	2
597.7642	2
597.9727	3
598.5745	2
599.0948	1
599.4244	1
599.6934	1
599.986	2
600.1272	2
600.4896	2
600.7872	1
601.0941	1
601.3572	2
601.511	1
601.6464	1
601.8818	4
602.3627	7
602.7529	4
603.4163	12
604.8281	12
605.8767	11
606.2072	9
607.3745	46
608.4224	10
608.8884	3
609.2845	7
609.7563	6
610.1929	7
610.6656	10
611.3865	9
611.9955	11
612.2798	4
612.6979	4
613.1388	7
613.3196	6
613.54	4
613.8379	5
614.1677	5
614.4772	4
614.7036	2
614.8954	4
615.2059	4
615.7199	3
616.0211	1
616.3156	3
616.5916	1
616.7498	2
616.9197	1
617.1411	2
617.2942	1
617.4827	2
617.7999	2
618.033	1
618.2341	1
618.4318	2
618.5673	1
618.7936	1
618.9376	1
619.2304	2
619.4913	1
619.7008	1
619.8994	2
620.1199	1
620.3379	2
620.7334	1
621.4042	13
621.7059	4
622.3994	95
623.3904	109
623.8839	5
624.1764	4
624.4118	6
624.5404	3
624.6329	1
624.7556	1
624.9465	2
625.1415	1
625.3483	3
625.6274	1
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626.2268	3
626.4185	3
626.5707	2
626.722	2
626.9263	2
627.3105	2
627.561	1
628.0235	1
628.2673	1
628.4658	1
628.8046	1
628.9719	1
629.2552	1
629.5378	1
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630.1003	1
630.3005	1
630.4568	1
630.6074	1
630.7781	1
631.1027	1
631.3322	1
631.4836	1
631.6013	1
631.7477	1
631.9554	2
632.1362	1
632.2388	1
632.4641	1
632.5709	1
632.9124	1
633.369	1
633.5844	1
633.8181	1
634.0326	2
634.3622	1
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634.8745	2
635.1268	1
635.3203	1
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635.7315	1
636.036	2
636.1252	1
636.4347	3
636.9108	1
637.2009	3
637.4592	1
637.7393	1
638.3904	10
639.3889	29
639.9828	2
640.39	15
640.639	5
640.973	1
641.2153	2
641.5812	1
641.9851	1
642.1921	1
642.6497	1
643.4028	1
643.6711	1
644.0498	1
644.5984	1
644.85	1
645.4357	1
645.6166	2
646.0204	1
646.4538	1
646.7822	1
648.3816	1
648.8655	1
649.1016	1
649.3653	4
650.2113	1
650.5684	2
650.6608	1
650.8632	1
651.2262	2
651.348	1
651.6379	1
652.0059	1
652.1462	4
652.41	2
652.5528	1
653.0712	2
653.5023	2
653.9072	2
654.0736	1
654.3736	3
654.5282	1
654.7223	3
654.866	4
655.1996	1
655.5979	2
655.8575	4
656.1769	3
656.6029	4
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657.134	6
657.3071	7
657.492	3
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660.1191	7
660.5529	7
660.9714	6
661.6531	10
662.2431	11
662.5751	7
663.0526	8
663.3384	8
664.432	41
664.8151	16
665.439	14
666.2116	11
666.5786	11
667.4041	58
668.0197	8
668.4891	9
668.9779	6
669.5414	10
670.0143	13
670.5493	8
671.0692	12
671.5051	8
672.2166	12
672.849	10
673.5663	11
682.3963	999
683.3845	318
684.245	137
685.0669	70
685.9997	43

NAME: Hydratoperidinin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 648.37
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=CC=C(C=c(c2)oc(=O)c2C=CC(C(C)(O)3)(C(CC(O)C3)(C)C)O)C)=C(C=C=C(C1(C)O)C(CC(OC(C)=O)C1)(C)C)C
INCHI: InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
INCHIKEY: InChIKey=OUSTUFWOJHCUGD-VSWVFQEASA-N
COLLISIONENERGY: 3
FORMULA: C39H52O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000122; CHEMSPIDER 9774684; PUBCHEM 11599926;
Comment: PrecursorMz=648.37, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1198
2.1967	2
9.348	1
10.5572	1
13.9802	1
17.157	1
22.9488	2
26.975	2
28.9737	1
29.9943	1
30.9726	1
36.9506	1
37.9576	1
38.9572	8
39.9782	1
40.9806	11
41.6979	1
41.9559	1
42.9582	99
44.9663	2
46.9812	1
47.956	1
49.4426	1
49.9476	3
50.2839	1
50.9468	6
51.9522	2
52.9745	7
53.9547	1
54.9817	14
55.9776	2
56.99	8
58.0005	1
58.999	4
61.9718	1
62.9583	4
63.9718	1
64.9838	5
65.9873	2
66.9531	6
67.9869	2
68.9643	16
69.602	1
70.9669	4
71.8977	1
72.8487	1
72.9682	1
73.8451	1
75.8447	1
75.9782	2
76.9656	13
77.2951	1
77.8718	1
78.0043	1
78.2419	1
78.9706	10
79.8826	1
79.9959	1
80.9625	8
81.9027	1
82.9891	22
83.6443	1
83.9199	1
84.9683	10
85.8263	1
86.0059	1
86.9585	8
87.9444	1
88.9303	3
89.973	2
90.327	1
90.9727	30
91.9656	4
92.9575	10
93.8856	1
94.0007	1
94.974	9
95.8911	1
95.996	1
96.8469	3
96.9735	2
98.0354	2
98.9177	1
99.0266	3
100.8906	1
101.0135	1
101.9669	4
102.9692	5
104.0262	2
104.6444	1
104.9648	15
106.0013	4
106.9725	13
107.9386	2
108.1094	1
109.0031	16
109.9153	1
110.8715	2
111.0207	2
111.8937	1
112.8907	1
113.028	3
113.595	1
114.5907	1
114.9789	17
115.8711	2
116.0217	4
116.9977	11
117.4092	1
117.9537	2
118.9707	12
119.6155	1
119.7845	1
119.9774	3
120.9723	18
121.8097	2
121.9983	4
122.9597	9
123.9492	1
124.972	14
125.3475	1
125.8385	2
126.0346	2
126.5098	1
126.6437	1
126.9676	5
127.6102	1
127.9587	18
128.5574	2
128.9447	14
129.9584	6
130.1777	1
130.9813	21
131.9564	3
132.8963	6
133.0256	7
133.9611	2
134.7831	1
134.9693	7
135.8024	3
135.9717	4
136.9645	5
137.9794	2
138.1111	1
138.9582	5
139.556	1
139.804	2
139.9194	1
140.2916	2
140.9738	14
141.9449	7
142.9445	12
143.3036	1
143.9671	5
144.9734	12
145.7776	1
145.9823	4
146.9865	5
147.9882	1
148.961	16
149.6935	1
149.9342	4
150.4127	1
150.9463	4
151.1573	1
151.4289	1
151.936	8
152.3293	1
152.9823	10
153.2831	1
153.5941	1
153.9961	4
154.5682	1
154.9793	19
155.4823	1
155.9951	4
156.9825	17
157.4181	1
157.9119	4
158.0553	3
158.9806	12
159.3795	1
159.6975	1
159.7866	1
160.0105	5
160.9677	8
162.0224	1
162.4859	1
162.9998	3
164.015	5
164.9808	10
165.2745	1
165.5306	1
165.9985	6
166.4429	1
166.9882	12
167.9602	5
168.593	1
169.0042	14
169.8159	1
170.073	5
170.4869	1
171.0162	12
172.0323	3
173.0486	8
173.5604	1
173.8473	1
174.0314	3
174.1696	1
174.3271	1
175.0371	12
175.7802	1
176.0161	3
176.2416	1
176.9914	6
178.0322	10
178.5518	2
178.6443	1
178.9903	10
180.0357	7
180.6644	1
181.0027	11
181.7028	1
181.998	5
182.3554	1
182.5363	1
183.0375	10
183.7655	1
184.0298	4
184.3607	1
184.9875	7
186.0029	2
186.5645	1
187.0355	8
187.2861	1
187.8451	1
188.002	1
188.1161	2
188.6777	1
188.991	4
190.0895	2
190.9565	6
191.076	7
192.0083	5
192.9915	6
193.9588	4
194.9983	9
196.0099	4
196.431	1
197.0552	12
197.2357	1
197.4132	1
197.5499	1
198.0386	3
199.0263	8
199.6516	1
200.063	5
200.408	1
200.6993	2
201.0133	5
201.9998	6
202.9837	5
203.6893	2
204.0266	3
205.0155	5
205.2469	1
205.4662	1
206.0134	3
206.6366	1
207.0345	8
207.5442	1
207.6513	1
207.7926	1
208.0373	6
208.8117	1
209.0284	9
209.2193	1
209.4976	1
209.8626	1
210.0216	2
210.3016	1
210.7589	1
210.9111	5
211.0861	6
211.246	2
211.3137	1
211.852	1
212.0362	4
212.299	1
212.6006	1
212.8291	1
213.0455	4
213.6307	1
214.0324	5
214.7316	1
215.0328	7
215.5721	1
216.0322	4
216.5466	1
217.0367	5
217.3902	1
217.6537	1
217.8988	1
218.0646	4
218.1823	1
219.0105	3
219.1725	2
220.0838	1
221.0321	8
221.2464	1
221.3856	1
221.9687	4
222.1386	1
222.8567	1
223.0879	6
223.526	1
224.0699	2
224.8223	1
225.0683	4
225.46	1
225.9346	2
226.147	2
226.8227	1
227.0897	5
227.5285	1
228.0635	3
228.2807	1
228.5586	1
229.0722	3
229.1682	2
229.3133	2
229.7565	1
229.8556	1
230.1037	5
231.065	6
231.866	1
232.1489	3
232.5627	1
233.0857	8
233.7804	1
234.019	1
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549.3785	1
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552.1154	1
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565.0339	1
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565.6769	1
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566.2458	1
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568.046	1
568.3026	1
568.5376	2
569.0612	2
569.184	2
569.3665	3
569.7219	1
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570.479	3
570.6631	3
570.8066	2
570.8911	1
571.3295	6
571.555	3
571.6889	1
572.0054	2
572.6805	1
573.4816	1
573.7056	1
573.9941	1
574.0978	1
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577.5307	1
578.2738	1
578.7156	1
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580.0648	1
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583.1542	1
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585.3283	1
585.4612	1
585.704	1
586.8293	1
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587.6985	2
587.8529	1
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588.6592	1
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601.0599	1
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601.326	1
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603.6057	1
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604.094	3
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604.5226	3
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605.6459	2
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630.4682	221
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648.416	999
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650.5159	6
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650.894	4
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651.3766	1
651.5627	1
651.8982	2
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653.0154	1
653.2809	3
653.7064	2
654.3632	2
654.5071	1
654.7202	1

NAME: Hydratopyrrhoxanthinol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 588.35
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=CC=C(C)C=c(o2)cc(C=CC(C3(C)C)(C(C)(O)CC(C3)O)O)c(=O)2)C=C(C)C#CC(C1(C)C)=C(C)CC(C1)O
INCHI: InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37-/m1/s1
INCHIKEY: InChIKey=NKLWCOIOKXMOKC-OCOPTUJHSA-N
COLLISIONENERGY: 3
FORMULA: C37H48O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000123;
Comment: PrecursorMz=588.35, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1115
22.9405	4
25.9756	1
26.9696	3
27.9706	1
28.9757	4
30.9593	1
37.9604	2
38.9607	8
39.9827	1
40.9819	16
41.9745	1
42.9647	59
43.9571	1
44.9816	1
49.9613	3
50.9715	8
51.9882	2
52.9772	13
53.9823	1
54.9874	16
55.9962	1
56.7561	1
57.0124	10
57.9702	1
58.9841	2
60.9425	1
61.9643	1
62.9701	5
63.9719	1
64.9869	8
65.9981	2
66.989	11
67.9756	1
68.9877	19
69.9663	2
70.9771	8
72.9654	1
73.9622	2
74.963	3
75.964	3
76.9753	21
77.9714	5
78.5799	1
78.9836	13
79.9852	1
80.0623	1
80.9819	15
81.9774	1
83.0145	29
83.9483	1
84.5564	1
84.9928	19
85.9617	1
86.976	11
87.9759	1
88.9771	6
89.3126	1
89.9771	4
90.9886	35
91.9952	4
93.0053	15
94.0061	1
95.0019	14
96.0026	2
97.0004	4
97.9781	3
98.9881	2
100.9845	2
101.9831	5
102.9949	12
103.9905	3
105.0118	36
105.9986	3
107.0129	16
107.9944	5
109.0145	12
109.9566	2
110.1229	1
111.0067	6
111.9755	1
112.977	3
113.4491	1
113.8452	2
114.0093	2
114.9739	27
115.9776	9
116.981	14
117.9839	4
118.9903	22
119.5046	1
119.9699	3
120.9939	19
121.9783	6
122.966	8
123.9763	2
124.9867	10
125.9661	4
126.5451	1
126.9526	13
127.186	1
127.5771	1
127.9645	33
128.2007	1
128.975	32
129.9862	9
130.9732	22
131.5546	1
131.9856	5
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594.9808	2

NAME: Liliaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C2O)C(=C(C(C2)(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC(=O)C(C(C)(C)1)(C)CC(C1)O)C)C)C
INCHI: InChI=1S/C40H56O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(44)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36(43)40(10)26-33(41)25-39(40,8)9/h11-24,33,35,37,41-42,44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t33-,35-,37+,40-/m0/s1
INCHIKEY: InChIKey=CLUNNEXDLNOYRX-DVURGGGQSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000124;
Comment: PrecursorMz=600.42, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1551
14.9828	2
22.9546	5
25.9826	5
26.9893	9
27.9964	1
28.9916	14
29.9813	1
30.9736	3
36.9627	2
37.9664	4
38.984	33
39.979	5
41.0018	80
41.9911	2
42.993	94
43.9469	2
44.0172	1
44.9843	5
45.9579	1
46.9267	2
46.9851	1
48.9473	1
49.9907	7
50.9702	13
51.622	1
51.9869	7
52.9993	34
53.9689	3
54.9962	120
55.9751	4
57.0055	39
58.0016	1
58.9992	9
59.9621	2
60.9912	3
61.9763	5
62.9815	19
63.9729	6
64.3066	1
64.6453	1
64.994	23
65.2548	1
65.4687	1
65.9995	4
67.0015	43
67.9823	4
68.9967	78
70.0027	4
70.9864	32
72.0219	2
72.9694	3
73.9744	5
74.957	4
75.5563	1
75.7241	1
75.9881	4
76.5935	1
76.9741	65
77.1628	1
77.3398	1
77.9875	17
78.1139	1
78.1976	1
78.4268	1
78.9922	70
79.9951	11
80.7372	1
81.0094	78
81.996	6
82.2536	1
83.0317	231
83.8297	1
84.0252	4
85.0407	57
85.9946	4
86.9977	9
87.9327	3
88.5961	1
88.711	1
88.9775	15
89.4161	1
89.6408	1
89.9986	7
90.1464	1
91.0032	131
91.2232	1
91.7701	1
92.0244	16
93.0264	113
94.019	12
94.5316	1
95.0353	77
95.3117	1
95.4958	1
96.0146	4
97.0264	23
97.3669	1
97.5369	1
97.9656	4
98.0573	2
98.4659	1
98.9867	13
99.894	1
100.0192	1
100.4558	1
100.7874	1
100.9824	1
101.2447	1
101.3671	1
101.5655	1
101.9884	5
102.2386	2
102.7539	1
103.0177	26
103.3094	1
103.4877	1
104.0301	18
104.6495	1
105.0331	197
105.3784	1
105.5594	1
106.0355	22
106.2154	1
107.0441	86
107.451	1
108.0449	16
108.5588	1
109.0661	309
109.3565	1
109.6725	1
110.0383	14
110.3471	1
111.0415	17
112.054	3
112.2839	1
112.565	1
112.8009	1
113.0177	5
113.2441	1
113.4386	1
113.7011	1
113.9867	3
114.2103	1
114.3949	1
114.6661	1
115.0105	67
115.3334	1
115.6692	1
116.0084	36
116.4372	1
116.7099	2
117.0155	88
117.3548	1
118.0068	13
119.0325	171
119.2385	2
119.5311	1
120.0262	22
120.5184	1
121.0219	98
121.2726	1
121.5239	1
122.0237	18
122.3921	1
122.5809	1
123.0217	36
124.0126	10
125.0192	74
125.2999	1
125.4347	1
125.9685	8
126.3383	1
126.609	1
127.0144	58
127.3252	3
127.6433	1
127.9871	88
128.2709	2
128.4056	1
129.0024	104
129.3749	1
130.0104	44
130.2812	1
131.004	98
131.6678	2
132.0173	23
133.0265	91
133.2719	1
133.6274	1
133.8085	1
134.0126	14
134.4831	1
135.0058	44
135.3277	1
135.9659	13
136.0881	6
136.2558	1
136.4526	1
137.0051	29
137.1777	1
137.996	10
138.7361	1
138.9866	22
139.2274	1
139.6247	2
139.7428	1
140.0063	10
140.2393	2
140.3941	1
140.497	2
140.9952	80
142.0052	78
142.479	1
143.0083	108
143.3659	2
144.0097	43
144.2617	1
144.4885	1
145.0176	154
145.378	2
145.4668	1
145.6618	1
146.0278	16
146.4207	1
146.5564	1
147.0231	70
147.3455	1
148.0287	11
148.5523	1
148.7539	1
149.04	26
150.0222	7
150.4086	1
150.7126	1
151.0113	15
151.2866	1
151.4511	2
152.0034	33
152.3629	2
152.4792	1
152.6097	1
152.9937	38
153.252	1
153.6167	1
154.0145	26
154.2711	1
154.558	1
155.0296	81
155.2493	1
155.4725	1
155.5992	1
155.7374	2
156.0268	42
156.2501	2
156.4201	1
156.5517	1
157.0552	114
157.3401	1
157.5482	1
157.7278	2
158.0461	25
158.2765	2
158.4103	1
158.509	1
159.0499	142
159.3015	1
159.5526	1
160.0648	20
160.2531	2
160.3803	1
161.0549	41
161.3239	1
161.5042	1
162.0817	10
162.3991	1
162.7328	1
163.0714	19
163.271	1
164.0117	6
164.2868	1
164.5028	1
164.6727	1
165.0465	68
165.2932	1
166.0427	28
166.5108	2
166.6789	1
167.054	50
167.6641	1
168.0797	20
168.4886	1
169.066	61
169.3824	1
169.7576	2
170.094	22
170.6062	2
171.0926	65
171.4921	2
172.0592	23
172.6191	1
173.0776	38
173.3659	1
173.535	1
173.6931	1
173.777	1
174.0777	9
174.384	1
175.0942	20
175.3536	2
175.7393	1
176.0602	10
176.2378	1
176.494	1
177.0372	11
177.1752	4
177.4035	1
177.5314	2
178.0504	25
178.655	1
179.056	45
179.5016	1
180.0453	27
180.4699	1
180.7084	1
181.0702	52
181.3374	1
181.4841	1
182.0669	21
182.2254	2
182.344	2
182.6081	1
183.074	61
183.4164	2
183.5894	1
183.6807	1
183.862	2
184.0563	15
184.4622	2
185.0646	46
185.3567	2
185.5588	1
185.7512	1
186.0695	15
186.4051	2
187.0627	18
187.3358	2
187.4239	1
187.8603	1
188.0909	5
188.3952	1
188.7829	1
189.0584	21
189.4029	1
189.5772	2
190.0183	9
190.194	2
190.5491	2
191.0525	27
191.2484	1
191.5243	1
191.6257	1
192.0521	27
192.2716	1
192.4918	1
193.0427	32
193.359	1
193.4453	1
193.7147	2
194.0519	22
194.2813	1
194.5128	1
195.0574	52
196.0622	20
196.3936	2
196.5714	1
197.0759	53
197.4054	1
197.4933	1
197.6207	1
197.845	1
198.0992	13
199.0634	22
199.6816	3
199.8493	1
200.0532	8
201.0629	10
201.28	1
201.5214	1
202.0107	13
202.3695	1
202.5382	1
203.0214	23
203.402	3
204.0188	10
204.2405	1
204.6658	1
205.0356	23
205.3797	1
205.6898	1
206.0444	22
206.251	2
206.4395	2
206.6204	2
207.0553	39
207.3879	3
207.8111	1
208.0444	14
208.6439	1
209.066	51
209.3634	1
209.4784	1
210.0435	16
210.4066	1
211.0696	23
211.2844	2
211.4894	1
211.6987	1
212.0725	8
213.0683	16
213.4257	1
213.5667	1
213.6881	1
213.8201	3
214.0456	4
214.2	1
214.5519	1
215.0353	17
215.4273	2
216.0562	10
216.4169	2
217.0413	24
217.4861	1
217.7665	1
218.0576	7
218.3864	1
218.7971	1
219.0715	26
219.355	1
219.712	1
220.0691	10
220.345	1
220.5726	3
220.7632	1
221.0959	42
221.4343	1
221.5702	1
221.8127	1
222.1035	12
222.5031	1
223.0766	27
223.5015	1
223.8143	2
224.0689	9
224.1741	5
224.5137	1
225.0723	11
225.7152	1
226.069	8
226.3169	1
226.3983	1
226.8618	2
227.0774	11
227.2811	1
227.4841	1
228.0343	7
228.3154	1
228.6147	1
228.7146	1
229.0864	7
229.395	1
229.6228	1
230.1031	7
230.4006	1
230.5624	1
231.0766	11
231.4313	1
232.0625	9
232.2026	7
232.3595	1
232.5039	1
232.6658	2
233.1022	19
233.8747	4
234.099	6
234.2473	5
234.7551	2
235.125	19
235.5407	1
235.7419	1
236.074	5
236.2788	3
236.6286	3
236.725	1
237.1107	18
237.6796	1
237.8457	2
238.1288	6
238.3232	2
238.6957	1
239.0818	10
239.3262	1
239.892	2
240.1373	7
240.7533	2
241.0754	9
241.4801	1
241.7361	1
242.0986	4
242.3729	1
243.0833	8
243.4297	1
243.5588	1
244.0937	5
244.2758	1
245.0933	20
245.6462	2
246.1349	8
246.7431	1
247.1062	15
247.4849	1
247.8538	1
247.9506	1
248.1499	7
249.1	10
249.7081	1
250.0957	5
250.3496	2
251.1263	11
251.4002	1
251.8693	1
252.1086	3
252.2487	2
253.0939	8
254.1285	3
255.1173	5
255.3249	1
255.8287	1
256.1228	4
256.3723	1
257.1322	10
257.369	1
258.0872	6
258.5475	2
258.6986	1
259.136	12
259.418	1
259.5129	1
259.7928	2
259.9919	4
260.1393	6
260.5907	1
260.8033	1
261.1138	16
261.2626	5
262.0595	4
262.1765	4
262.7069	1
263.136	11
263.7574	2
263.9468	1
264.1213	5
264.2405	4
265.1325	6
265.3504	1
265.5406	1
265.7954	2
266.1667	4
266.3797	1
266.6821	1
267.0862	6
267.2665	4
268.0847	3
268.2403	4
268.9913	2
269.171	5
269.3004	1
270.043	6
270.1837	2
270.4837	1
270.6245	1
270.8526	2
271.1584	3
271.4363	1
272.0955	3
272.3188	1
272.5273	1
273.0941	7
273.2187	4
273.4164	1
273.8696	2
274.1728	5
274.3165	1
274.5919	1
274.8282	3
275.147	10
275.5642	1
275.7884	2
276.185	4
276.7204	1
277.1826	9
278.1278	3
278.2773	1
278.4616	2
278.6154	1
279.1237	6
279.2668	2
280.1575	5
280.5805	1
281.1289	4
281.4481	1
281.5642	1
281.9938	2
282.194	4
282.6037	1
283.1353	5
283.332	1
283.5059	1
284.1325	6
284.3136	3
284.7057	1
285.1877	10
285.6134	1
285.8409	1
286.1526	7
286.2781	3
287.0984	9
287.2304	4
287.4352	1
287.9796	2
288.1837	4
288.8046	1
289.1414	7
289.4448	1
289.7682	1
289.8803	1
290.1373	5
290.2637	2
290.3929	1
291.1541	4
291.3848	1
291.4991	1
292.0533	4
292.244	2
292.414	1
293.1692	12
294.1626	7
294.9003	2
295.2035	4
296.1768	5
297.1483	5
297.3003	5
297.985	1
298.1071	3
298.247	5
298.619	1
298.8961	1
299.1961	10
300.116	4
300.2675	4
300.4018	2
301.1677	8
301.2977	3
301.8772	2
302.0302	1
302.1459	2
302.3103	3
302.8614	1
303.1294	5
303.2867	1
304.0924	3
304.2704	2
304.9748	1
305.1299	3
305.293	3
305.9117	1
306.1513	3
306.6585	1
307.2029	3
307.673	1
308.0043	1
308.1775	3
308.6262	1
309.1465	3
309.3777	1
310.07	4
310.254	4
310.7709	1
310.927	2
311.187	4
311.7491	1
312.0843	4
312.2698	2
313.1709	6
313.5879	1
314.1124	2
314.2786	2
314.5186	1
314.7946	1
315.0533	3
315.2059	3
315.3872	1
315.5378	1
316.0696	2
316.1936	3
316.8904	1
317.1019	2
317.2611	3
317.3464	1
317.654	1
318.024	2
318.2342	3
319.14	3
319.2949	2
319.6873	1
320.1916	3
320.9478	2
321.1817	2
322.0171	1
322.2654	3
322.9839	2
323.2093	4
323.622	1
323.7606	1
323.9178	1
324.0815	1
324.2754	1
325.1464	7
325.2857	2
325.4587	1
325.5543	1
326.2043	3
326.6553	1
327.1567	4
328.1058	3
328.2057	1
328.4155	1
328.7353	1
329.1399	2
329.2908	1
330.0167	1
330.195	1
330.3236	1
331.1022	3
331.2963	1
332.2173	1
333.1313	3
333.3205	2
333.4298	1
334.0901	2
334.2484	4
334.4088	1
335.1138	4
335.2469	2
335.5548	1
335.9182	1
336.0887	3
336.2629	3
336.7407	1
337.12	1
337.3136	2
338.2169	3
338.3476	3
338.7419	1
339.1664	5
339.3625	1
340.2015	4
340.3423	2
341.0802	3
341.2979	3
342.0539	2
342.2458	2
342.9005	2
343.0184	1
343.257	3
343.3771	1
344.2275	3
344.4518	1
345.1205	3
345.347	1
346.0725	1
346.2473	1
346.4997	1
347.0283	1
347.2736	1
347.6973	1
348.0576	1
348.1447	1
348.3389	2
349.1454	4
349.2965	1
350.0996	3
350.3069	2
350.8941	1
351.1115	3
351.2835	3
351.8154	1
352.0681	2
352.2394	5
352.906	1
353.1652	4
353.6389	1
353.7858	1
353.9205	1
354.0371	1
354.179	1
354.3518	3
354.8725	1
355.0626	1
355.1908	1
355.3327	3
355.4933	1
356.1314	1
356.3151	2
356.9879	2
357.1861	5
357.346	1
357.4901	1
358.0081	1
358.243	2
358.364	1
358.9312	1
359.1978	3
359.8068	1
360.1606	1
360.2543	1
360.3646	1
361.1294	3
361.3673	2
362.0104	1
362.2411	3
363.1193	2
363.8267	2
364.1563	3
364.2883	1
364.9417	1
365.218	5
365.3615	3
365.4675	1
366.0625	3
366.2311	3
366.3652	1
366.4704	2
366.5497	1
367.2165	4
368.0866	2
368.2733	1
368.442	1
369.1883	4
369.3585	2
370.0789	1
370.3176	3
371.0475	1
371.2956	2
372.141	2
372.3076	1
372.6366	2
373.081	1
373.3054	2
373.7563	1
373.9064	1
374.2008	3
374.3704	3
374.5862	1
374.7269	1
374.895	1
375.0329	1
375.1512	1
375.2855	4
375.3937	2
375.7885	1
375.9689	3
376.1169	3
376.2937	2
376.8113	1
377.1469	4
377.305	2
377.4205	1
378.1028	2
378.2104	3
378.3129	2
378.4255	1
378.7685	1
379.2573	3
379.9058	2
380.1657	2
380.3362	1
381.0762	3
381.2017	1
381.4174	2
382.2563	1
382.3796	1
383.1797	2
383.2944	1
383.8442	1
383.9647	2
384.179	1
385.0572	2
385.3993	1
386.1058	2
386.2357	2
387.0636	2
387.2101	2
387.6072	1
387.9342	1
388.1869	2
388.4301	1
388.5276	1
389.2352	4
389.3391	1
390.0092	1
390.2894	2
391.0701	2
391.2896	4
392.165	4
392.3217	5
392.5644	1
393.1127	1
393.3655	2
394.1292	3
394.2643	1
394.4947	1
394.8856	1
395.0439	1
395.1494	1
395.2707	1
395.6609	1
396.0172	1
396.2781	2
396.651	1
397.0224	1
397.1272	2
397.2718	2
397.4388	2
397.9613	1
398.2165	2
398.3871	1
398.9979	1
399.2415	2
399.4981	1
400.0252	1
400.1698	1
400.9897	1
401.1835	2
402.0585	1
402.1836	2
402.3326	2
403.1852	2
403.3111	1
403.8557	2
404.166	1
404.3628	2
404.5378	1
405.3401	1
405.8378	1
406.1178	1
406.2748	1
407.0917	1
407.4579	1
408.1113	1
408.2445	3
408.3805	1
409.0572	1
409.2324	2
409.4097	3
410.0075	1
410.4375	1
411.2664	1
411.3728	1
411.4821	1
411.9179	1
412.248	3
412.3813	1
412.9279	1
413.087	1
413.2098	1
413.342	2
413.6216	2
414.162	2
414.3304	2
414.4973	1
414.6764	1
415.2205	5
415.3296	3
416.0674	2
416.342	1
417.0769	2
417.3169	5
417.6168	1
417.8235	1
418.2926	5
419.3284	6
419.7744	1
419.8728	1
420.1742	2
420.5256	2
420.8423	1
421.0071	1
421.2703	2
422.3325	1
424.1809	1
424.4579	1
425.2051	2
425.4706	1
425.8778	1
426.123	1
426.4109	1
426.5354	1
427.117	3
427.2921	4
427.4918	1
427.8586	1
428.2464	2
428.3853	2
428.7949	1
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429.0532	3
429.1386	1
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429.6031	2
429.9469	1
430.1632	3
430.3662	3
430.7702	1
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431.2963	6
431.4553	2
432.0486	2
432.217	5
432.4916	2
433.0048	1
433.4052	1
434.1989	1
434.4346	1
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440.7423	1
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441.2458	2
441.8918	1
442.1211	1
442.2715	1
442.3808	1
443.2685	2
443.4385	1
443.9168	1
444.2293	10
444.4471	6
444.7634	1
445.2721	13
445.4653	4
445.7352	2
445.9313	1
446.1332	5
446.3235	6
447.1855	26
447.8065	1
448.1156	2
448.3139	3
449.171	1
449.9022	1
450.2077	2
450.3597	1
450.5935	1
451.7093	1
451.8715	1
452.4116	1
452.6824	2
453.1024	1
453.3487	1
454.0178	1
454.2532	2
454.4031	1
455.1469	1
455.3294	2
456.3456	3
456.4912	1
456.7375	1
456.957	1
457.2149	4
457.4243	1
457.6793	1
457.9227	1
458.2052	1
458.3769	1
458.9761	1
459.4275	1
460.0346	2
461.0049	1
461.1542	3
461.3129	3
461.4991	1
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468.2484	1
468.785	1
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469.4969	1
469.9641	1
470.403	3
470.5652	1
470.8007	1
471.0817	4
471.3483	2
471.6837	2
471.8705	1
472.3045	8
472.4885	5
473.2042	32
473.9831	4
474.4605	5
474.8641	2
475.1793	1
475.451	1
476.0662	1
476.1641	1
476.4749	1
476.6307	1
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477.4663	1
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478.091	1
478.3026	2
478.9057	3
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479.8835	1
482.3475	2
483.3792	1
483.5467	1
483.8301	1
483.9389	1
484.0673	1
484.1818	2
484.35	4
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485.1636	2
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485.6691	1
485.8888	2
486.213	2
486.4385	2
486.5342	3
486.6633	1
486.8098	1
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487.0738	2
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487.8433	1
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488.5497	2
488.6527	2
488.895	3
489.0343	3
489.1996	3
489.3737	1
489.7473	1
489.896	1
490.34	6
490.5119	5
490.9588	1
491.2751	3
491.4883	2
492.0767	1
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493.1288	3
493.3508	2
493.6657	1
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494.4572	1
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495.0752	1
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497.4855	1
498.4709	1
498.697	1
498.9122	1
499.1013	1
499.2426	3
499.6485	1
499.8209	1
499.9738	1
500.1565	3
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501.1363	1
501.2943	1
501.4486	1
501.5892	1
501.8124	1
502.1574	1
502.3075	2
502.5017	1
502.6474	1
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503.4055	1
503.665	1
503.8898	1
504.2906	2
504.7944	1
505.278	1
505.5056	2
505.7883	1
506.1167	1
506.3422	2
506.7373	1
506.8649	1
507.2716	1
507.5747	2
507.6595	1
508.3563	29
508.9161	1
509.1663	1
509.4266	1
509.5608	1
509.6623	2
510.4106	1
510.5492	1
510.9444	1
511.167	1
511.3955	1
511.6573	1
512.1447	2
512.2484	1
512.3956	1
512.9439	1
513.332	2
513.501	2
513.6896	1
514.1785	4
514.3859	5
514.5636	1
515.3528	6
515.482	3
515.5966	1
516.1312	1
516.272	1
516.3895	1
517.1636	1
517.3979	1
518.1823	2
519.3228	1
519.6196	1
520.1319	2
520.3503	5
520.5237	2
521.4144	3
521.5838	1
522.1057	1
522.2693	1
522.5364	1
523.1149	2
523.235	1
524.342	2
524.4478	2
524.6888	1
524.7916	1
525.1761	2
525.3615	2
526.3129	2
526.5026	3
526.8524	1
527.2969	1
527.465	2
527.6496	1
528.3354	6
529.0154	1
529.3152	2
529.3949	1
530.1242	4
530.256	1
530.3987	1
530.674	1
531.0795	1
531.2621	3
531.4678	1
531.6655	1
532.2479	4
532.5167	2
533.0476	1
533.2497	1
533.785	1
533.9886	3
534.2921	1
534.5059	1
535.3057	2
535.4223	1
535.8831	1
536.1671	1
536.3352	1
536.4794	2
536.7808	1
538.1451	1
538.3162	2
538.6524	2
538.9227	1
539.0778	2
539.3111	3
539.5002	1
539.7698	1
539.9763	1
540.106	2
540.285	3
540.4003	3
540.5002	1
540.8793	1
541.0098	1
541.1569	2
541.2764	2
541.454	4
541.9548	1
542.2244	7
542.3969	4
542.6528	2
542.8376	1
543.0529	1
543.2565	1
543.5421	2
543.8262	2
543.9785	1
544.1191	2
544.3495	3
544.9715	1
545.845	1
546.0386	2
546.3119	1
546.9339	1
547.5465	1
547.8793	2
548.0344	2
548.1961	2
548.2787	1
548.526	1
549.3141	1
549.5359	1
549.8427	1
549.9507	1
550.0479	1
550.2661	1
550.3785	1
550.4851	1
550.5997	2
550.7084	1
551.0964	1
551.2552	2
551.3857	1
551.5735	1
551.8165	1
552.0913	2
552.2842	4
552.5431	4
552.7106	2
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553.1581	3
553.2828	2
553.5656	1
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553.9971	2
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554.5817	3
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555.439	2
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556.5371	4
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557.3611	2
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557.8892	2
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558.162	3
558.3549	3
558.5631	3
558.7169	1
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559.0143	1
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559.5512	2
559.8798	2
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560.5182	5
560.6967	1
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561.8924	3
562.118	4
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563.1716	2
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563.8863	2
564.0634	7
564.4523	15
564.7172	3
564.8021	1
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565.2353	3
565.5916	2
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567.3135	9
567.6069	4
567.7424	1
568.2756	6
568.3951	3
568.6653	3
568.8037	1
569.1146	3
569.3218	4
569.55	2
569.6587	1
569.7673	2
570.2006	8
570.4354	10
570.8063	9
571.2172	9
571.4498	12
571.6548	11
572.2751	12
572.6599	6
572.9425	6
573.0838	4
573.2787	6
573.4657	5
573.8099	7
574.2063	8
574.847	7
575.2506	3
575.5123	7
575.858	4
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576.4747	4
576.6857	7
577.0821	6
577.4844	7
578.1266	14
578.6825	13
579.2145	14
579.3668	7
580.3381	17
582.4122	418
583.3322	32
583.6077	22
583.6998	11
584.3052	15
585.387	31
585.7278	15
586.0889	7
586.6864	7
587.2723	9
587.7053	8
587.8292	5
588.3043	6
589.0621	7
589.6241	6
590.022	6
590.3081	4
590.445	6
590.637	7
590.9629	13
591.152	5
591.5576	8
592.1805	9
592.7897	12
592.9976	9
593.4424	10
593.7307	9
594.1689	10
594.6594	13
595.1586	17
596.5532	23
600.3825	999
601.0165	228
601.6658	114
602.5789	60
603.0116	41
603.716	24
604.3132	18
604.7372	11
605.1235	11
605.6192	11
605.9229	8

NAME: Methyl glucosyl-3,4-dehydro-apo-8'-lycopenate; FAB-EBEB; MS2; m/z
PRECURSORMZ: 624.37
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(O)1)(C(OC(C)(C)CC=CC(=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C(=O)OC)C)C)OC(C1O)CO)O
INCHI: InChI=1S/C37H52O8/c1-26(15-9-10-16-27(2)21-13-23-30(5)35(42)43-8)17-11-18-28(3)19-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,26-15+,27-16+,28-18+,29-20+,30-23+/t31-,32-,33+,34-,36+/m1/s1
INCHIKEY: InChIKey=WBEFBIPYSADVHW-SVGLIZBYSA-N
COLLISIONENERGY: 3
FORMULA: C37H52O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000125;
Comment: PrecursorMz=624.37, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1512
13.9698	2
14.9844	9
18.9836	4
22.9477	25
25.9846	2
26.9829	14
27.974	2
28.9807	25
29.9415	2
30.9707	22
33.0149	1
34.958	1
36.9715	3
37.9709	1
38.9734	43
39.9769	5
40.9948	64
41.9792	3
42.9844	90
43.1756	1
43.3945	1
43.5041	1
43.982	3
44.9834	87
46.9677	6
48.9581	1
49.9766	5
50.9776	23
51.9744	5
52.5635	1
52.9743	59
53.9684	4
54.9899	80
55.984	8
56.9751	126
57.9872	5
58.9838	222
59.9533	12
60.9756	150
61.9519	4
62.9735	17
63.7508	1
63.9778	2
64.9756	29
65.9667	7
66.9785	37
67.966	5
68.6473	1
68.9713	177
69.9734	3
70.9717	44
71.9748	2
72.9603	259
73.8486	2
73.987	3
74.9817	14
75.9488	3
76.0262	1
76.3252	1
76.9726	80
77.9765	17
78.1875	1
78.4635	1
78.9884	79
79.989	12
80.4855	1
80.9974	104
81.9858	5
82.5381	1
82.9727	30
83.9765	3
84.0436	2
84.4947	1
84.9604	415
85.2321	1
85.9292	3
86.0163	2
86.1169	1
86.5073	1
86.986	353
87.2309	1
87.6372	1
87.9681	1
88.7006	1
88.9792	21
89.3354	1
89.5669	1
89.9769	4
90.4661	1
90.9844	280
91.2591	2
91.3853	1
92.0044	27
93.0163	135
93.5103	1
93.9999	9
94.4914	1
95.0285	39
95.4131	1
95.9805	4
96.1017	1
96.7132	1
96.9799	109
97.9947	9
98.4743	1
98.665	1
98.9998	61
99.3311	1
99.9924	3
100.9642	54
101.2607	1
101.3496	1
101.788	1
102.0194	7
102.6487	2
103.0029	88
103.2298	1
103.3114	1
103.4236	1
104.0145	15
104.2022	1
104.3395	1
104.6437	1
105.0152	188
105.3653	1
105.6886	1
106.0244	13
106.5046	1
106.7677	1
107.0264	47
108.0175	3
108.5317	1
108.7365	1
109.0082	51
110.0294	6
111.0054	10
111.3126	1
111.9901	19
112.5617	1
112.9966	11
113.4454	1
113.6716	1
113.9996	6
114.4122	1
114.99	146
115.3188	1
115.4299	2
115.69	1
115.9905	30
116.215	1
116.5327	1
116.6642	1
117.0036	101
117.4925	1
117.745	1
118.0125	22
118.4526	1
118.5832	1
119.0119	180
119.3055	1
119.4677	1
120.0128	18
120.4857	1
120.6921	1
121.0212	39
121.2573	1
121.968	4
122.079	3
122.1716	1
122.7945	1
123.0135	8
123.3924	1
124.0019	6
124.9852	37
125.2312	2
125.4978	1
125.9949	8
126.3879	2
126.5769	3
126.963	274
127.2918	3
127.9755	90
128.2206	2
128.4226	1
128.5293	1
128.9847	129
129.9886	49
130.6137	1
130.9952	126
131.2985	1
132.0011	36
132.2428	1
132.3714	2
133.0063	67
133.3044	1
133.7099	1
133.9855	5
134.1216	2
134.6825	1
135.0139	24
135.4671	1
135.9807	6
136.9594	4
137.2823	2
137.9694	2
138.0981	1
138.5155	1
138.9629	20
139.1833	1
139.9465	5
140.1894	2
140.3334	1
140.4761	1
140.61	2
140.9703	76
141.4903	1
141.5914	2
141.9837	72
142.4268	1
142.6346	1
142.9943	173
143.2644	1
143.4892	2
143.5676	1
144.0033	58
144.4393	2
144.9756	445
145.2922	2
145.4485	3
145.6076	2
145.9786	22
146.2692	1
146.5896	1
147.0037	88
147.3841	2
147.6744	1
147.9526	6
148.051	3
148.5934	1
148.9975	9
149.966	4
150.9749	12
151.1253	4
151.5257	1
151.9719	40
152.3937	2
152.4769	1
152.9733	47
153.2379	1
153.4637	1
154.0015	22
154.1695	1
155.0035	90
155.2926	1
155.5175	3
156.0085	61
156.2773	1
156.5058	1
156.6571	1
157.0274	152
157.3759	1
158.0274	31
158.2343	3
158.6217	2
159.0461	94
159.3281	1
159.4337	3
159.5428	1
159.6958	1
160.026	10
160.4297	1
160.8508	3
161.0686	9
161.6541	2
162.0227	4
162.3659	1
163.0079	67
163.6695	2
164.0242	5
164.2226	2
164.3487	1
164.4803	2
164.561	1
165.0056	64
165.2862	2
165.4497	1
166.0064	23
166.3121	1
166.4722	1
166.631	1
166.7187	1
167.035	63
167.3402	1
167.6283	2
168.0485	30
168.3962	3
169.0566	82
169.3036	1
169.4136	1
169.7147	2
170.0684	35
170.3169	1
170.5101	1
171.083	73
171.4988	1
172.0242	10
172.2446	1
172.6572	1
172.8687	3
173.0872	27
173.3575	1
173.7649	2
174.0894	4
174.497	1
174.7649	1
175.0792	9
176.0157	7
176.2576	1
177.0528	14
177.2768	2
177.4301	1
177.7464	2
178.0149	30
178.2384	1
178.3494	1
178.5535	1
178.6847	2
179.0368	58
179.3716	1
179.6091	2
179.7863	1
180.0483	27
180.2679	2
180.4584	1
180.6071	1
181.0466	72
181.3756	2
182.0379	25
182.5328	2
183.0522	83
183.3218	1
183.5266	1
183.6785	1
183.8102	1
184.0631	18
184.422	1
184.7643	1
185.0593	50
185.5433	2
185.694	1
186.0408	7
186.403	1
187.0585	21
187.3162	1
187.9652	6
188.1608	1
188.6857	1
188.8786	8
189.0681	18
189.4779	1
189.7633	4
190.0109	4
190.2943	2
191.0068	29
191.5193	1
191.6531	1
191.777	2
192.0292	17
192.2933	1
192.5575	1
192.6969	1
193.0263	39
193.5844	1
194.0325	23
194.4856	2
195.0406	82
195.3102	1
195.4358	1
195.5853	1
196.0354	24
196.487	1
197.0476	67
197.5276	1
198.0449	13
198.2917	2
198.5526	2
199.0408	28
199.6282	3
200.0217	7
200.1117	2
200.4215	2
201.0362	14
201.3708	2
201.5617	5
201.785	1
201.9971	16
202.2226	2
202.4897	2
202.9825	15
203.9613	7
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601.3087	2
601.5677	2
601.7855	2
601.8948	2
602.069	1
602.3428	1
602.585	4
602.681	2
602.785	1
602.977	2
603.1298	4
603.245	2
603.5477	4
603.7943	2
603.9641	5
604.1937	4
604.5059	6
604.726	3
604.9423	3
605.1601	4
605.3609	4
605.6459	5
606.3348	50
607.127	16
607.3663	17
607.59	7
607.7827	1
608.2029	11
608.6274	6
609.2861	18
609.4951	12
610.1619	7
610.5172	7
610.9064	4
611.4396	6
611.8797	5
612.1434	5
612.3635	3
612.5599	5
612.7645	3
613.1397	5
613.4713	3
613.735	3
613.927	2
614.2321	4
614.7979	7
615.0046	4
615.3289	9
615.5453	8
615.7441	6
615.9767	9
616.3653	10
616.691	8
617.2916	8
617.8449	10
618.4388	12
619.5248	20
624.3145	999
625.0808	260
625.9682	127
626.6962	70
627.3173	54
628.1501	31
628.8724	23
629.1623	17
629.7377	13
630.2166	7
630.4017	11
630.716	9
631.0333	6
631.1801	4
631.4752	6
631.8419	4
632.0891	3
632.5893	5
632.9479	3
633.0659	2
633.2563	3

NAME: Methyl hydroxy-3,4-dehydro-apo-8'-lycopenate; FAB-EBEB; MS2; m/z
PRECURSORMZ: 462.31
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(=CC=CC=C(C)C=CC=C(C(=O)OC)C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O
INCHI: InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+
INCHIKEY: InChIKey=HOFMPCWXVPXFTB-TYVDVHELSA-N
COLLISIONENERGY: 3
FORMULA: C31H42O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000126;
Comment: PrecursorMz=462.31, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 485
14.9798	6
25.9619	2
26.9729	12
27.9813	1
28.9766	7
30.9582	14
36.9618	2
37.9666	4
38.974	27
39.9753	4
40.9818	38
41.9694	1
42.9689	28
44.9761	5
49.9577	10
50.957	18
51.9725	7
52.9692	26
53.9847	2
54.9805	35
55.9706	1
56.9786	3
57.9624	1
58.9857	560
59.972	1
60.9432	2
61.9514	5
62.9453	14
63.9534	3
64.9734	25
65.9699	4
66.9801	25
67.9844	2
68.9925	16
70.9794	3
72.9823	1
73.9393	3
74.9496	5
75.9662	4
76.9691	63
77.9762	13
78.9783	48
79.985	7
81.0028	40
81.9841	2
82.9875	2
84.987	3
85.966	1
86.9631	2
87.9801	2
88.9829	9
89.2796	1
89.9775	4
91.003	126
92.0072	16
93.0171	75
94.0179	4
95.0201	20
95.9742	1
96.9904	5
97.9744	1
99.004	1
100.9915	3
101.9933	7
103.0043	24
104.0131	11
105.0156	122
106.0202	9
107.0226	28
108.0132	2
109.002	6
109.9858	1
110.9944	2
111.9894	8
112.981	5
113.9766	3
114.1121	1
114.276	1
114.9825	71
115.4405	1
115.9881	23
116.9928	60
118.002	9
119.0065	102
120.0122	7
120.9992	12
121.9879	2
122.9863	4
123.9588	1
124.9821	11
125.9643	3
126.0428	2
126.9595	22
127.3079	1
127.9701	67
128.2741	1
128.5222	1
128.9768	75
129.9884	27
130.9939	64
132.0037	15
133.014	30
134.0219	3
135.0084	12
135.9657	3
136.983	4
137.9766	4
138.9716	9
139.3403	1
139.9917	4
140.1827	1
140.9818	55
141.3516	1
141.9998	44
142.2401	1
142.5261	1
143.0109	86
143.5239	1
144.0201	26
144.3358	1
145.0291	75
146.0411	9
147.034	37
147.2643	1
148.047	1
149.0183	4
150.0129	2
150.644	1
151.0089	6
151.2232	1
151.5673	1
152.0034	22
152.3271	1
152.6071	1
153.0258	33
154.0234	25
155.0406	58
155.4695	1
156.048	38
157.0616	67
158.0577	14
159.0697	41
159.6475	1
160.0517	2
161.075	9
162.035	1
163.0212	5
164.0397	4
164.5303	1
165.0205	49
166.0247	14
166.2644	1
167.0128	34
167.6114	1
168.0405	15
168.4268	1
169.046	48
170.046	17
171.0543	32
171.6275	1
172.0459	7
172.5657	1
173.0593	10
174.0291	1
175.0234	2
176.0049	4
177.0205	7
177.2741	1
178.0014	23
179.0141	35
179.2781	1
180.0162	13
181.0205	36
181.4259	1
182.0388	16
182.657	1
183.047	40
184.0562	7
185.0422	16
186.0451	2
186.585	1
187.0298	6
187.9863	1
188.9984	10
190.002	5
190.1387	2
190.2008	1
191.0016	14
191.6072	1
192.0186	14
192.473	1
193.0264	29
194.0387	13
195.0445	32
195.3445	1
196.0452	11
196.2768	1
197.0543	23
197.3069	1
197.7011	1
198.0535	4
199.0668	11
200.0102	2
201.0607	3
201.6246	1
202.0151	10
203.0289	11
203.4871	1
204.0243	4
204.2521	1
204.3833	1
205.0475	12
206.0619	9
207.0688	21
208.0585	8
208.608	1
209.0781	23
209.399	1
210.0759	6
211.0831	16
212.0931	3
213.076	5
214.0829	1
215.0625	11
215.6022	1
216.0543	5
216.2701	1
217.0464	14
218.0765	4
219.0637	13
220.0768	7
221.0983	15
222.1098	5
223.0965	14
224.095	4
225.1012	6
226.0661	2
226.3163	1
227.0741	4
227.2221	1
228.0481	3
229.067	9
230.0771	3
231.0972	8
231.8235	1
232.0913	4
233.092	9
234.0838	4
235.1223	9
236.105	3
237.1172	5
238.1122	2
239.0714	3
239.2014	2
240.059	1
241.0788	4
242.099	3
243.0994	8
243.4899	1
244.1029	4
245.1124	9
246.1055	3
247.1133	6
248.1115	2
249.1319	5
250.0956	1
251.1584	3
251.7692	1
252.0869	2
253.1037	2
254.1094	2
255.0757	4
256.0871	3
257.1194	6
258.1181	2
259.1296	4
260.1425	2
261.1103	5
262.1294	1
263.1407	4
264.1303	1
265.1329	2
266.0959	1
267.1225	3
267.2948	1
268.1411	1
269.1237	3
270.172	1
271.1239	3
272.1215	1
273.1435	3
273.9692	1
274.1322	1
274.4283	1
275.1247	3
276.1691	1
277.1505	2
278.1141	1
279.0825	1
279.2497	1
281.1416	2
282.1238	1
283.1276	3
284.1414	1
285.1127	1
285.3372	1
286.1268	1
287.1198	1
288.1407	1
289.1497	3
289.2507	1
290.1166	1
290.8757	1
291.1172	2
292.0666	1
292.2163	1
293.0977	2
294.0849	1
295.0903	3
296.1155	1
296.2693	1
297.1559	2
298.0184	1
298.2226	1
299.1268	1
301.147	1
303.0908	1
303.2541	1
304.1255	1
305.1383	1
307.1329	4
308.119	7
309.1255	19
310.1391	1
310.2999	1
311.1853	2
312.183	1
313.2185	1
314.1291	1
315.1904	1
319.2581	1
320.1597	1
321.1454	1
322.1422	1
322.2453	1
323.1937	1
323.9689	1
324.1039	1
324.2505	1
325.111	1
327.2132	1
329.1681	2
329.2875	1
330.2309	1
331.2336	1
333.13	1
334.2527	1
334.8585	1
335.1652	1
335.3362	1
336.0754	1
336.2493	1
337.209	1
341.1484	1
343.2042	1
343.3307	1
344.0758	1
344.2366	1
345.1461	1
345.2609	1
347.113	1
347.316	1
348.1318	1
348.2651	1
349.2359	1
357.2417	1
358.1908	1
359.2264	1
361.2958	1
362.229	1
363.1704	1
369.2103	1
369.3172	1
370.2506	10
371.1608	1
371.2846	1
372.0764	1
372.2351	1
373.2499	2
374.1722	1
374.6241	1
375.1788	1
376.262	1
383.2664	2
385.1192	1
385.2301	1
385.359	1
387.1913	3
387.351	1
388.2357	7
388.4549	1
389.2715	2
390.0093	1
390.2605	1
390.6381	1
391.0883	1
401.0808	1
401.2352	1
401.3752	1
402.2298	4
402.4261	1
403.2112	29
403.6246	1
404.2367	9
404.4928	1
429.2969	1
429.3986	1
430.1331	1
431.2675	8
435.3602	1
435.4945	1
436.6753	1
437.4672	1
438.1858	1
438.8347	1
439.4325	1
440.1263	1
440.3327	1
440.5229	1
440.7904	1
441.0771	1
441.2068	1
441.483	1
441.8413	1
442.2042	1
442.5573	1
442.8027	1
443.3139	2
443.5664	1
444.3231	28
445.2109	2
445.4299	1
446.2261	7
446.4276	3
446.5775	1
447.2767	6
447.7298	1
447.9365	1
448.2722	2
448.5359	2
448.7724	1
449.0744	1
449.6512	1
449.9864	1
450.1613	1
450.4325	1
450.7259	1
450.8804	1
451.0193	1
451.3097	1
451.6182	1
451.9772	1
452.3851	1
453.3629	1
453.611	1
453.873	1
454.0683	1
454.3664	1
454.6888	1
455.0776	2
455.9428	2
462.2885	999
462.9449	57
463.5896	29
464.2419	14
464.9553	7
465.8466	4
466.0187	2
466.9787	2
467.459	1
467.8369	1
468.3661	1
469.3813	1
469.5675	1
469.9335	1

NAME: Sarcinaxanthin monoglucoside; FAB-EBEB; MS2; m/z
PRECURSORMZ: 866.61
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: O(C(OCC(C)=CCC(C2)C(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC(C3=C)C(C)(C)C(CC3)CC=C(C)CO)C)C)C(=C)C2)1)C(C(C(O)C1O)O)CO
INCHI: InChI=1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-26,33-34,46-54,57-61H,7-8,27-32,35-37H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46-,47-,48+,49+,50+,51+,52-,53+,54+/m0/s1
INCHIKEY: InChIKey=BRWOXKPPNFPCOO-KMXUZMIRSA-N
COLLISIONENERGY: 3
FORMULA: C56H82O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000127;
Comment: PrecursorMz=866.61, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1274
18.9925	1
22.9629	7
25.9847	1
27.0006	4
27.9794	1
29.0058	8
30.9982	4
38.9884	10
39.979	1
41.0121	30
43.0041	63
43.9951	1
45.0166	14
46.9887	1
49.9585	1
50.9832	4
52.0076	2
53.0005	18
54.0085	2
55.0175	31
56.0417	2
57.0077	27
58.0091	1
58.9903	4
60.9858	19
62.9919	6
63.962	1
65.007	10
65.9711	2
67.0132	25
68.0083	1
69.0197	79
69.958	1
71.0034	9
72.9869	39
74.0006	4
74.8553	1
74.9776	2
75.3155	1
75.9963	1
77.0008	18
77.4138	2
77.9901	3
79.0183	31
79.5573	1
80.0011	6
81.0268	54
82.0935	1
83.0108	17
83.984	1
84.2667	1
84.9972	67
86.0138	1
86.9975	37
88.0175	1
88.9591	4
89.1367	1
89.6402	1
90.0099	2
90.1603	1
90.7347	1
91.0226	71
92.0512	6
93.0354	71
93.478	1
94.037	6
95.0502	42
95.9425	1
97.0236	17
97.9906	3
99.014	7
100.09	1
100.7467	1
101.0139	7
102.0048	2
103.0253	14
103.1719	1
103.3877	1
103.8206	1
104.0409	4
104.3448	1
104.7613	1
105.0433	81
106.0671	7
106.5692	1
107.0535	59
107.2855	1
107.7473	1
108.0854	3
109.0547	23
110.0628	3
111.0514	5
112.0194	3
112.8842	1
113.4975	1
113.9556	1
114.3515	1
114.5407	2
115.0251	34
115.2239	2
115.5218	1
116.0342	11
116.4438	1
116.6389	1
117.0369	31
118.0563	7
118.3942	1
119.0573	89
120.0619	10
120.6034	1
121.0856	46
122.0565	3
123.0788	14
124.037	3
124.9959	1
125.1026	1
125.9971	4
127.0042	29
128.0037	26
128.2683	2
129.0274	36
130.0086	19
131.0341	54
132.0717	10
133.0439	55
134.029	2
135.0629	19
135.9969	2
137.0445	3
137.9681	1
139.003	4
139.9779	3
140.215	1
140.5192	1
140.6683	1
140.9947	23
141.5333	2
142.0016	31
142.4499	1
142.6409	1
143.0108	60
144.0117	17
144.3584	1
145.0176	85
145.4847	1
146.0489	9
146.5949	1
146.7987	1
147.0612	16
148.0205	3
148.3923	1
149.0444	5
149.665	1
150.0299	1
150.9284	2
151.0403	1
151.5689	1
151.7526	1
152.0144	7
152.3023	1
152.5975	1
152.9834	9
153.6122	1
153.995	10
155.0007	27
155.495	1
155.6301	1
156.022	22
156.59	1
157.0293	74
157.7036	1
158.0242	12
158.5583	1
159.0511	27
160.0168	2
160.5694	1
161.0443	5
162.2001	1
163.0376	2
163.7567	1
164.0568	3
164.2761	1
164.4436	1
164.9989	21
165.9867	11
166.4353	1
166.9919	15
167.5059	1
167.7269	1
168.0449	8
168.3081	1
168.5329	1
169.0368	28
169.336	1
170.0445	12
170.6444	1
171.0651	33
171.3273	1
171.4373	1
171.5428	1
171.9473	2
172.1465	3
173.0857	12
173.4404	1
174.0691	2
175.1262	8
176.0185	2
176.1364	2
177.0066	3
177.1671	1
177.4798	1
178.0751	9
178.6337	2
179.0356	17
180.0534	11
180.2736	1
180.6307	1
181.0611	23
181.5426	1
182.0679	11
182.676	1
183.0933	36
183.3568	1
183.753	1
184.102	14
184.687	1
185.0977	13
186.124	3
186.3854	1
186.8684	1
187.1104	7
188.3105	2
188.8306	1
189.1001	3
189.3537	1
190.0779	2
190.2714	1
191.0771	8
192.0706	9
193.0641	21
194.0555	11
195.0674	23
196.0866	9
196.7466	1
197.0946	29
198.0743	4
198.3654	1
199.1241	10
200.1279	4
201.0753	5
201.8506	2
202.0806	4
203.0463	4
203.2757	1
204.04	3
204.6044	1
205.0523	5
205.4948	1
205.8102	1
206.0475	6
207.0415	17
208.042	11
208.6307	1
209.0743	21
210.0856	6
210.6251	1
211.0967	10
211.7416	1
212.0859	4
212.7823	1
213.0776	5
213.7461	1
214.0605	4
214.4679	1
215.0773	3
215.9639	1
216.2873	1
216.8016	1
217.0617	2
217.3769	1
217.7244	1
218.0872	2
219.0345	5
220.0689	6
220.6996	1
221.0803	11
221.7952	1
222.0408	4
223.0821	12
223.3956	1
224.061	4
224.5941	1
225.0702	5
225.1809	2
225.5645	1
225.7258	1
226.1611	2
227.0484	2
227.9657	2
228.0957	1
229.0357	5
229.2384	1
229.7953	1
230.0718	2
230.831	2
231.0828	4
232.0426	6
233.0615	9
233.8344	1
234.103	2
235.052	6
235.8624	1
236.1495	3
236.6807	1
237.017	4
238.0311	2
238.1619	2
239.0621	7
239.4653	1
239.7751	1
240.0495	2
240.1929	1
240.6396	2
241.0161	2
242.046	3
242.2946	1
242.8267	1
243.0889	7
243.8141	1
244.0678	3
244.227	1
245.0974	4
245.4565	1
245.6795	1
246.0715	3
246.538	2
247.0906	6
247.6704	1
247.8579	2
248.0725	2
249.0898	4
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866.4878	999
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873.7266	2
873.9164	1

NAME: Sarcinaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 704.55
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C=CC=C(C=CC(C(=C)2)C(C)(C)C(CC=C(C)CO)CC2)C)=CC=CC=C(C)C=CC=C(C=CC(C(=C)1)C(C)(C)C(CC=C(C)CO)CC1)C
INCHI: InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1
INCHIKEY: InChIKey=XFXHBQLETDDGGF-XUYZKQIISA-N
COLLISIONENERGY: 3
FORMULA: C50H72O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000128; CHEMSPIDER 9116771; PUBCHEM 10941542;
Comment: PrecursorMz=704.55, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 662
14.9998	1
22.9648	5
25.9747	2
26.9888	23
27.9944	2
28.9989	40
30.9796	9
36.96	1
37.9924	4
38.9815	42
40.0042	4
41.0029	162
42.0106	2
42.9831	386
44.0005	1
45.0032	5
48.9728	1
49.9698	8
50.9905	25
51.998	9
52.9955	43
53.9929	2
55.0028	162
56.0142	2
57.0238	82
58.0067	2
59.0158	3
60.9804	1
61.9806	5
62.9818	17
63.9879	4
64.9945	32
65.9986	5
67.0116	108
68.0101	4
69.0291	317
70.009	2
71.0067	17
72.9909	1
73.9548	5
74.97	6
75.17	1
75.9768	4
76.9933	104
77.4024	1
77.6599	1
77.9999	26
79.0031	179
80.0048	16
81.0106	204
82.0168	5
83.0316	35
84.0056	3
85.0135	13
85.9712	1
86.9689	2
87.966	1
88.611	1
88.9868	11
89.2069	1
89.6705	1
90.0069	4
90.1584	1
90.3156	1
91.0053	239
91.4613	1
92.019	25
93.0212	276
93.2866	1
94.0211	8
95.0447	138
96.0262	2
97.0364	15
97.9934	2
99.0344	2
100.9918	3
101.9967	11
103.0003	36
104.0226	17
105.0362	408
106.0347	27
107.0504	168
108.0442	6
109.0604	87
110.0443	2
111.0578	8
112.0238	1
112.6104	1
113.0146	2
113.2409	1
113.4336	1
113.57	1
114.0497	2
115.011	97
116.0168	39
116.2392	1
117.0162	111
117.5254	1
118.0328	28
119.0275	288
119.4022	1
120.0403	24
120.5588	1
121.0465	116
122.0544	4
123.0587	35
124.0229	1
125.0214	3
125.9855	4
126.9968	34
127.987	105
128.4812	1
129.0021	146
130.0021	56
131.0163	189
131.3754	1
132.0222	35
133.0318	133
133.3374	1
133.4638	1
134.0315	10
135.0401	36
135.5491	1
136.0152	2
137.0417	6
138.0056	1
138.9715	11
139.9921	4
140.9795	84
141.2837	1
141.9965	92
143.0014	187
144.0125	66
145.0164	224
145.2793	1
145.6553	1
146.0261	15
147.0278	47
148.0484	3
149.037	10
149.998	2
150.3637	1
150.978	6
151.9829	30
152.982	44
153.4832	1
153.9962	25
155.0122	104
155.2928	1
155.5269	1
156.013	65
157.0327	200
157.4355	1
158.0309	30
158.3701	1
159.052	87
159.5524	1
160.053	7
161.0605	18
162.0196	1
162.3109	1
163.0533	6
164.0143	4
165.0108	65
165.3146	1
166.0168	23
166.5684	1
167.0308	58
167.3359	1
168.0465	31
169.049	106
169.3579	1
170.0674	41
170.4278	1
171.0732	90
171.3787	1
172.0824	12
173.0908	35
173.3889	1
173.4972	1
174.0929	5
174.3232	1
175.1078	14
176.0349	3
176.2552	1
176.6865	1
177.0792	7
177.456	1
178.0458	33
178.3235	1
179.0516	54
180.0638	29
181.0585	76
182.0779	32
182.5859	1
183.0742	91
183.3498	1
184.084	20
185.0859	51
185.5338	1
186.0892	8
187.1006	19
188.005	2
189.048	15
189.518	1
190.032	5
190.5007	1
191.031	22
192.0491	25
193.0416	46
193.4816	1
194.0571	28
195.0606	90
195.4347	1
196.0623	18
197.0727	88
197.449	1
198.0693	11
199.0859	28
199.3751	1
200.0758	8
200.5139	1
201.0849	10
201.4404	1
202.0206	12
203.0059	17
204.0362	7
204.2497	1
204.5923	1
205.0365	26
206.0382	16
207.0437	44
208.0564	18
208.3771	1
209.0623	57
209.4059	1
210.0673	11
210.4677	1
211.068	31
211.4896	1
212.0563	6
213.0768	10
214.046	2
214.2446	1
215.0141	13
216.0192	7
217.0233	13
217.2783	1
218.0239	8
219.0486	23
220.0421	10
221.0582	35
221.557	1
222.0585	7
222.4395	1
223.0691	28
224.081	6
224.5326	1
225.0951	11
225.3626	1
226.0486	3
227.0719	7
228.0524	4
229.0301	10
230.0312	6
231.0426	15
232.0677	8
233.076	22
234.0782	7
235.0809	21
236.1046	6
237.0968	15
237.5258	1
238.1042	3
239.0997	8
240.0686	2
241.0955	8
241.6699	1
242.0866	4
243.0633	8
244.0759	5
245.0947	14
246.098	5
247.0952	16
248.1232	5
249.122	12
250.1122	4
251.1514	10
252.0822	3
253.1173	8
254.1239	2
255.0996	4
256.0765	2
257.1066	7
258.0933	4
259.097	10
260.1423	3
261.1294	13
262.1267	3
262.5031	1
263.1476	9
264.1275	2
265.1475	5
266.1488	2
267.138	5
268.1442	2
269.1284	5
270.1054	2
271.1251	6
272.1194	1
273.1511	6
274.1406	2
275.1487	8
276.1289	2
277.146	4
278.1186	2
279.1579	3
279.3947	1
280.1112	2
281.1379	2
282.1408	1
283.1324	3
284.1086	2
285.1299	5
286.105	2
286.2707	1
287.1603	6
288.2135	2
288.5402	1
289.1636	5
290.1566	1
291.1865	3
292.1559	1
293.18	2
295.1491	2
296.2038	1
297.1369	1
298.1329	1
299.1659	3
300.1891	1
301.1526	4
302.1655	2
303.1788	3
304.1898	1
305.1836	2
307.1627	1
308.2309	1
309.1595	1
309.6587	1
309.879	1
310.1965	1
311.1669	2
312.2	1
313.1923	2
314.1347	1
315.1811	3
316.1716	1
317.2161	3
318.2264	1
319.2101	2
321.2111	2
323.1879	2
323.3556	1
324.1971	1
325.1983	3
326.2349	1
327.1441	2
328.2047	1
329.174	2
330.178	1
331.1788	2
332.1589	1
333.1904	2
335.155	1
337.1591	2
338.2069	2
339.2508	2
340.1551	1
341.2297	1
341.4352	1
342.0956	1
342.3408	1
343.1833	2
344.1617	1
345.1714	1
346.3188	1
347.1798	1
349.2336	1
350.2386	1
351.2192	4
352.2422	1
353.2333	2
355.1638	1
356.2569	1
357.2522	1
358.243	1
359.1816	1
360.1996	1
361.2152	1
363.2125	1
364.2676	1
365.2486	2
366.2778	1
368.228	1
369.2122	1
371.1768	1
373.2073	1
375.3273	1
377.1646	1
377.349	1
378.3018	2
379.2064	1
381.2422	1
382.2472	1
383.2549	1
383.4684	1
385.2293	1
387.2298	1
389.233	2
390.1825	1
391.2583	1
393.0631	1
395.3295	1
397.266	1
399.1708	1
399.3565	1
401.2322	1
402.2844	1
403.3155	2
404.2524	1
404.3999	1
404.5685	1
405.2815	2
406.3134	2
409.2342	1
410.2971	1
411.1506	1
411.3551	1
412.3547	1
413.2908	1
415.2194	2
415.4206	1
416.2832	1
417.2445	3
418.2372	1
419.3134	1
425.2455	1
427.2553	1
428.2911	1
429.0905	1
429.2734	1
430.3153	3
431.2791	2
432.2618	2
439.3277	1
441.3262	1
442.2738	1
443.281	2
444.3351	1
445.3085	1
447.2285	1
447.3637	1
448.2312	1
451.2714	1
454.2862	1
455.3228	1
456.203	1
457.2566	1
460.2883	1
465.2315	1
467.2828	1
468.2453	1
469.1823	1
470.2785	2
471.2779	2
472.2969	1
473.3279	1
475.22	1
476.2121	2
479.271	1
480.3223	1
481.2834	1
482.2702	1
482.4364	1
483.3022	2
484.2031	2
484.4247	1
489.3167	1
490.1942	1
491.3737	1
495.3054	1
495.4402	1
496.3232	8
497.3374	3
498.361	4
504.1815	1
506.3272	1
509.3018	1
510.3452	1
511.347	2
512.225	1
518.089	1
518.3452	1
524.2103	1
533.3638	1
534.247	2
535.3198	1
536.3184	1
546.3713	1
548.3394	1
549.2108	1
549.4884	1
550.3163	1
551.4236	1
552.4191	2
552.9651	1
554.458	1
558.4139	1
559.3622	1
561.3262	1
562.2328	1
562.4196	1
564.4062	1
565.499	1
572.4985	1
575.3989	1
576.2859	1
576.6649	1
577.1191	1
577.3027	1
577.6177	1
577.8627	1
578.2734	1
579.3483	1
580.4532	1
581.5787	1
581.8708	1
582.5352	1
583.0006	1
583.2577	1
583.5762	1
583.7334	1
583.8572	1
584.157	1
584.5029	1
585.3929	1
585.5886	1
586.3846	1
587.0031	1
587.2073	1
587.4644	1
587.842	1
588.217	1
589.3174	2
590.3367	4
591.1279	2
592.3626	2
592.7138	2
593.3709	2
593.7145	1
593.9554	1
594.1785	1
594.4169	1
594.611	1
595.3776	1
595.9434	1
596.3578	1
597.0416	1
597.3784	1
597.681	1
598.3802	1
600.4583	1
601.5133	1
602.2084	1
602.6599	1
603.4035	2
604.3629	3
604.6624	1
605.4144	1
607.2018	1
607.4332	1
607.586	1
609.6691	1
610.4861	1
610.8011	1
611.2119	1
612.4423	47
613.1152	1
613.3013	1
613.5156	1
613.9572	1
614.42	1
614.6557	1
615.3953	1
616.4697	1
617.1281	1
617.4433	1
617.7021	1
618.4384	9
619.4471	9
620.3851	1
623.3632	1
624.403	2
624.6653	1
625.4608	2
625.6958	1
631.4661	1
632.4247	5
633.4064	5
633.7206	2
634.4907	1
642.4397	1
644.4272	1
646.4576	3
647.4759	1
655.3375	1
657.6348	1
658.4538	4
658.761	1
660.4665	2
662.4426	1
665.3441	1
666.9221	1
668.6128	1
669.9153	1
671.5244	2
672.4949	12
673.4979	12
673.9277	1
674.4419	5
674.7873	1
675.5489	2
676.4853	2
676.7139	1
676.9987	1
677.7049	1
678.3813	1
678.9417	1
679.3229	2
680.7022	3
681.7071	3
681.9391	2
682.5414	4
683.6768	3
685.4411	5
686.5349	31
687.5153	8
688.4701	8
689.5213	27
690.4685	4
691.9867	3
693.2241	3
695.1171	4
704.4872	999
705.2479	207
706.3055	74
707.4646	32
708.3448	18
709.5978	10
710.5933	6
711.8378	4
712.626	2

NAME: 3,4-Dihydrospheroidene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 570.48
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(CCC=C(C)CCC=C(C)C)C)C)C)CCCC(C)(C)OC
INCHI: InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
INCHIKEY: InChIKey=IUUXWKRRZDDNQG-JLKFYMEISA-N
COLLISIONENERGY: 3
FORMULA: C41H62O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000131; CHEMSPIDER 17220935; PUBCHEM 16061265;
Comment: PrecursorMz=570.48, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1045
14.9874	1
25.9696	3
26.9647	18
27.9714	2
28.9776	12
30.9579	1
36.946	3
37.9518	6
38.9569	45
39.974	7
40.975	114
41.9803	5
42.9764	36
44.9672	8
48.9359	1
49.9524	10
50.9551	22
51.9631	11
52.9668	48
53.978	4
54.9818	129
55.9811	3
56.9887	8
57.9855	1
58.9875	6
60.9448	2
61.9489	7
62.9569	18
63.9508	3
64.9622	31
65.9725	8
66.9767	72
67.9791	11
68.9891	625
69.9995	2
70.9791	3
71.9908	1
72.9812	229
73.9529	7
74.9398	7
75.0737	1
75.3555	1
75.9467	4
76.3561	1
76.9526	114
77.2886	1
77.4912	1
77.7272	1
77.9569	24
78.4239	1
78.6407	1
78.969	126
79.9734	23
80.9825	279
81.2533	1
81.9873	3
82.452	1
82.9985	14
84.9795	17
85.9526	2
86.9491	3
87.9703	2
88.5721	1
88.9615	13
89.1868	1
89.4103	1
89.6268	1
89.9671	4
90.0981	1
90.2847	1
90.5524	1
90.9685	266
91.9764	30
92.9841	211
93.2662	1
94.0038	7
94.1955	1
94.3008	1
94.6603	1
95.0072	102
95.9908	1
96.9985	4
97.9322	2
98.9851	5
100.5365	1
100.6561	1
100.9437	3
101.1752	1
101.732	1
101.9694	12
102.3976	1
102.5096	1
102.6093	1
102.9723	38
103.4075	1
103.9864	17
104.9862	360
105.3141	1
105.6608	1
105.9946	30
107.0048	130
108.0077	6
109.0104	38
109.2035	1
109.8239	1
109.9585	1
111.014	5
112.0361	1
112.9493	3
113.0474	1
113.3714	1
113.7239	1
113.9544	5
114.1232	2
114.2209	1
114.3677	1
114.5247	1
114.9554	116
115.62	1
115.9611	38
116.1608	1
116.9582	123
117.3152	1
117.9663	28
118.4519	1
118.5363	1
118.6415	1
118.9765	284
119.306	1
119.574	1
119.9799	33
120.299	1
120.493	1
120.9892	120
121.247	1
121.4062	1
121.9611	4
122.6388	1
123.0018	19
123.6543	1
123.9757	1
124.9444	4
125.3789	1
125.4859	1
125.9239	6
126.4853	1
126.94	38
127.2499	2
127.5002	1
127.9368	131
128.3795	2
128.5575	1
128.9439	161
129.3459	2
129.4824	1
129.9471	72
130.1712	1
130.2646	1
130.9554	189
131.3178	1
131.9552	62
132.5641	1
132.9679	217
133.1908	1
133.313	2
133.43	1
133.9785	15
134.1972	1
134.504	1
134.9779	12
135.9647	1
136.3232	1
136.993	19
137.5763	1
137.9491	2
138.9386	16
139.9605	3
140.2175	2
140.9398	100
141.4321	1
141.9502	86
142.2534	1
142.4038	2
142.9583	197
143.2063	2
143.3057	1
143.4261	1
143.9688	69
144.9757	273
145.2635	2
145.3684	1
145.9698	20
146.9926	93
147.2244	1
147.5437	1
147.9834	2
149.0067	3
149.4404	1
149.6985	1
149.9435	2
150.1951	1
150.541	1
150.9212	6
151.185	1
151.3392	1
151.9573	34
152.2404	1
152.4437	2
152.5315	1
152.9606	50
153.2823	1
153.4785	1
153.9708	28
154.3893	1
154.9812	117
155.328	1
155.5007	1
155.9972	78
156.386	1
156.6118	1
157.0101	190
157.4535	1
158.0198	34
158.3668	1
158.53	2
159.0271	88
159.3265	1
160.0419	6
161.0435	11
161.2776	1
161.9662	1
162.4194	1
162.9973	6
163.2451	1
163.5062	1
164.0187	3
164.2253	2
165.0002	73
165.5019	1
166.0131	26
166.3008	1
166.4157	1
166.5786	1
167.0241	69
167.3401	1
168.0358	30
168.4042	2
169.036	119
169.5353	2
170.0415	43
170.4145	1
170.5726	1
171.0405	90
171.3402	1
171.4417	1
171.6514	1
172.0442	14
172.564	38
173.0485	29
174.0295	4
174.5347	1
174.8332	1
175.0688	6
175.9902	5
177.0402	8
177.3231	2
177.6202	2
177.9937	31
178.2808	1
179.0055	56
179.2458	1
179.5674	1
180.0153	23
180.4708	1
181.0198	81
181.4217	1
182.0241	32
182.3988	1
183.0298	113
183.4074	1
183.5959	1
184.0281	25
184.3217	1
185.0384	55
185.4178	1
185.527	1
185.7015	1
186.0554	10
187.0474	26
187.3679	2
188.0367	2
188.4552	2
188.6564	1
188.99	12
189.323	1
189.9979	7
190.2426	1
190.3561	1
190.5812	2
190.9929	25
192	21
192.2591	1
192.3782	1
192.6374	2
193.0096	53
193.6115	1
194.0097	30
194.3525	1
194.4778	1
195.0232	94
196.0359	29
196.3133	2
196.4286	1
197.0411	93
197.3281	1
198.0481	21
198.4364	1
199.0564	45
199.5767	2
200.0298	5
200.5524	1
200.7428	1
201.0575	7
201.6185	1
201.9939	12
202.6381	1
203.0144	17
203.5058	1
203.9967	8
204.3739	1
205.0087	21
206.0246	18
206.2966	1
207.0199	48
207.5055	1
208.0389	23
208.3084	1
208.5431	1
209.0509	74
209.4229	1
210.0504	17
210.6104	2
211.0606	53
212.0145	11
212.4206	1
213.0585	14
213.6104	1
213.8006	1
214.0626	2
214.5395	1
215.0254	16
215.5846	1
216.0208	11
216.6042	1
217.0235	16
218.0547	10
218.3268	1
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219.0452	25
219.5047	1
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221.0626	37
221.3179	2
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223.0768	36
223.5288	1
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224.3911	1
225.0997	15
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226.1028	5
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227.4393	1
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228.2602	1
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230.317	1
230.4462	1
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231.2982	1
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232.3333	1
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244.5947	1
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247.0816	17
248.1005	5
249.1093	23
249.3341	1
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250.5675	1
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251.6422	1
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252.3164	1
252.4576	1
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255.6176	1
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257.3538	1
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259.1006	7
259.5693	1
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263.13	16
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264.3839	1
265.1403	11
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266.1601	3
266.4206	1
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276.1339	3
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278.5321	1
278.9789	1
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280.0148	1
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281.1575	3
282.8592	1
283.1616	3
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286.1372	1
287.1149	4
287.2642	2
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288.2107	2
289.1408	5
289.2879	3
290.1827	3
291.1642	5
291.7917	1
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293.2415	2
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296.0526	1
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297.1597	1
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301.1455	7
302.1622	2
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304.0992	1
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306.0998	1
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310.2493	1
310.3676	1
311.1608	1
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312.1089	1
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313.2687	1
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316.0881	1
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317.3883	1
318.1714	1
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319.2912	1
320.0508	1
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321.5568	1
322.1967	1
323.2211	2
323.3805	1
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326.2178	1
327.1981	1
327.7895	1
328.0121	1
328.3521	1
328.933	1
329.2281	4
329.3665	2
329.9594	1
330.2546	2
330.5251	1
330.7275	1
331.2335	5
331.4492	1
331.672	1
331.8695	1
332.2233	10
333.1559	2
333.3117	2
333.5321	1
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336.1189	1
336.2952	1
337.0543	1
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340.2293	1
340.353	1
340.9243	1
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341.2918	1
342.1063	1
342.3305	1
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343.3498	1
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344.398	1
344.4992	1
344.6666	1
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345.2199	13
345.9668	1
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361.329	1
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363.6582	1
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364.1105	1
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367.1809	2
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368.3076	1
368.6729	1
369.3895	1
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371.2431	5
371.6832	4
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372.5951	1
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385.0589	1
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399.2338	1
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399.476	1
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402.311	13
402.5703	2
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420.5714	1
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430.594	1
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431.6888	1
432.3135	14
433.3181	94
433.6457	4
433.8723	2
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434.666	1
434.774	1
435.2895	1
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438.0508	1
438.4301	1
439.4487	1
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443.184	1
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445.7797	1
446.2865	3
446.4547	3
446.953	1
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451.2996	1
452.0187	1
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452.4635	1
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455.3428	2
455.5699	1
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459.3353	1
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460.4829	1
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463.1113	1
463.4398	1
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465.5621	1
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467.2898	2
467.5131	1
467.6975	1
468.3286	1
468.7993	1
469.3731	28
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470.6312	1
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471.126	1
471.3324	1
471.6378	1
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472.1496	2
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472.8403	1
473.2192	1
474.0174	1
474.5328	1
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475.0786	1
475.2787	1
475.8699	1
476.2708	5
476.5027	6
477.0119	1
477.1385	1
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477.4242	1
477.8739	1
478.4079	35
478.9235	1
479.4051	1
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481.5632	2
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485.1751	1
485.5865	1
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487.4625	1
489.3798	1
489.4781	1
490.3725	1
491.414	11
491.5851	5
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492.2138	1
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495.0709	1
495.2881	1
496.337	4
496.9878	1
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497.6223	1
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499.4886	1
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501.2871	3
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537.389	3
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538.8959	1
539.4372	8
539.8716	1
540.4172	28
540.8806	1
541.0787	1
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542.1083	1
542.3036	1
544.2051	1
545.1946	1
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549.2525	1
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549.7877	1
549.9703	1
550.1516	1
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552.4235	3
552.8051	2
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554.6581	3
555.4391	11
555.6417	8
555.9164	3
556.0591	3
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557.3042	2
557.8028	3
558.2266	4
558.4434	4
558.7972	3
559.8157	5
560.5045	4
560.9353	4
561.3358	4
561.5287	4
561.9313	6
562.1482	5
562.8878	5
563.4177	7
564.2322	8
570.4473	999
571.1774	249
571.8212	126
572.4919	64
573.2248	34
573.7393	24
574.1415	14
574.9784	8
575.5099	5
575.9778	3
576.1687	3
576.3914	3
576.7562	2
576.9633	2
577.164	1
577.4277	2
577.7415	1
578.0198	1
578.2036	1
578.484	1
578.7589	2
579.074	1
579.3679	1
579.5976	2
579.8434	1
580.567	1
580.8094	1
581.3337	1
581.5945	1

NAME: 3,4-Didehydrorhodopin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C)C)C(C)(C)O
INCHI: InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
INCHIKEY: InChIKey=YNXUITAACINYQG-VWQKURAKSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000132; CHEMSPIDER 17220920; PUBCHEM 16061249;
Comment: PrecursorMz=552.43, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1061
13.9638	1
22.94	1
26.9606	7
28.9782	2
30.9503	3
36.9516	1
37.9729	2
38.9494	10
39.9985	2
40.9802	27
41.9671	1
42.9766	12
49.8718	1
49.9589	2
50.9511	4
51.9882	4
52.9816	8
53.9477	1
54.0164	1
54.9841	17
55.9468	1
57.0256	2
58.0083	1
58.9881	121
62.9506	3
63.9887	1
64.9808	8
65.9505	1
66.9959	8
67.9833	4
69.0035	74
70.0116	1
71.0025	1
71.286	1
72.0597	1
72.9789	1
73.9415	2
74.9459	3
75.9733	1
76.9683	28
77.6378	1
77.9914	7
78.6495	1
78.9756	24
79.9962	4
80.6945	1
80.9967	33
81.2083	1
81.3553	1
81.94	1
82.1545	1
83.0069	6
83.9887	1
85.0533	2
86.968	2
87.9964	1
88.9795	3
89.4616	1
89.9615	3
90.9809	64
91.9812	7
92.7515	2
93.0046	46
93.4039	1
94.0273	2
95.0235	31
97.0052	4
98.9239	1
99.8408	1
99.9412	1
100.9563	5
101.064	1
101.605	1
101.9804	2
102.1072	1
102.7053	1
102.987	10
104.0137	5
104.653	1
105.0032	92
105.9948	5
107.0157	34
107.2751	1
108.0378	1
109.0336	6
109.8808	1
109.9679	2
110.9967	4
111.9608	1
112.7599	1
112.8641	1
112.9773	2
113.1906	1
113.6348	1
113.7392	1
113.8886	1
114.029	2
114.3963	1
114.9681	40
115.9658	15
116.9805	27
117.937	4
118.3155	1
118.9939	60
119.422	1
119.9707	8
121.0076	18
122.9981	5
123.9771	1
125.954	4
126.6125	1
126.7437	1
126.9532	14
127.0967	1
127.5831	1
127.953	39
128.3084	1
128.5659	1
128.9534	43
129.2498	2
129.9605	14
130.15	1
130.9707	47
131.5515	1
131.9612	15
132.3865	1
132.9872	57
133.9652	3
134.1298	1
134.9998	9
135.4456	1
135.9738	4
136.1425	1
136.9507	2
137.1413	1
137.9317	2
138.9534	7
139.1915	2
139.9663	4
140.6188	1
140.9616	27
141.1977	1
141.3145	1
141.6029	1
141.6887	1
141.9716	34
142.9863	57
143.2086	1
143.5673	1
143.6837	1
143.9984	22
144.2177	2
144.4695	1
144.9977	86
145.5853	1
145.9935	7
147.026	15
147.3053	2
148.0019	1
148.5099	1
148.9486	1
149.0644	1
149.7514	1
149.9463	2
150.7925	1
150.9888	2
151.7717	1
151.9801	11
152.2268	3
152.9761	18
153.9905	8
154.6365	1
155.0153	38
156.0246	28
156.2539	1
157.0271	50
157.3234	2
158.0456	9
158.3681	2
158.7089	1
159.0505	31
159.7187	1
160.0941	2
160.4366	2
161.0613	6
161.7427	1
161.9768	2
162.0813	1
162.4661	1
163.0228	4
163.3782	1
163.7387	1
163.8401	2
164.0246	2
164.1266	1
164.2712	1
164.4918	1
164.7626	2
165.0405	21
165.7543	1
166.0406	10
166.2419	1
166.7272	1
167.0431	19
167.433	1
168.0384	14
168.3241	1
169.0529	32
169.3528	1
170.0408	15
170.6436	1
171.0726	26
171.6567	2
172.0568	5
172.6445	1
173.0672	8
173.3253	1
174.0197	3
174.1316	1
174.2309	1
174.9015	2
175.0975	6
175.8577	1
176.0214	4
176.9777	3
177.1357	2
177.2179	2
177.5494	1
177.7471	1
177.8421	1
178.0289	17
178.418	1
179.0209	21
179.8724	1
180.032	12
180.4848	1
180.7397	1
181.0316	30
181.238	1
181.4285	2
182.0395	17
182.6905	1
183.0647	35
183.2573	1
183.3539	1
183.8108	2
184.0515	8
185.049	16
185.7127	1
185.8793	2
186.0728	5
186.9094	1
187.0838	8
187.8926	2
188.0774	1
188.6074	1
188.7595	1
188.9906	8
189.2102	1
189.5871	1
189.9692	6
190.0463	3
191.0313	14
191.9055	2
192.0669	7
193.0221	16
193.5974	1
194.0467	11
194.5321	1
194.811	1
195.0518	26
195.2856	1
195.7791	1
196.0756	8
196.8168	1
197.0631	20
197.3739	1
197.7325	1
198.0311	6
198.2821	1
199.0855	7
199.5335	1
200.0481	4
200.6894	1
200.9052	2
201.0951	3
201.2922	1
201.6172	2
202.0141	7
202.3767	3
202.4563	1
202.5894	2
203.0453	7
203.3215	1
203.4987	2
204.0745	3
204.1599	1
204.6789	1
205.0388	10
206.0282	5
206.3035	1
207.0342	17
207.8028	2
208.0764	4
208.2423	1
209.0827	28
209.6178	1
210.0298	3
210.534	1
210.8417	1
211.1078	11
211.6175	1
212.1149	3
212.5416	2
212.8164	1
213.1504	4
213.5188	1
213.9035	1
214.1168	1
214.7389	1
214.8781	2
215.0179	8
215.1232	2
215.6858	2
215.8257	1
216.0319	3
216.216	1
216.622	1
217.034	8
218.0625	4
219.0883	4
220.0891	5
220.2428	1
221.1254	10
221.4091	1
221.7592	1
221.8623	2
222.0723	4
222.2281	3
222.8361	1
223.1264	12
223.4468	1
224.1067	5
224.4115	1
225.1349	6
225.5979	2
225.8174	1
226.1048	4
226.769	1
227.0616	3
227.4612	1
228.0824	6
228.1945	2
229.0755	3
230.0195	4
230.3131	1
231.0975	7
231.9298	1
232.0278	1
232.191	2
232.6886	1
233.0955	10
233.3359	1
233.7272	1
234.1317	3
234.2963	1
235.1192	7
235.4519	1
236.143	3
236.2784	1
237.0226	3
237.1665	10
237.8705	1
238.0923	3
239.0609	4
239.2376	1
239.9657	1
240.1254	4
241.0436	2
242.0584	2
242.215	2
242.6757	1
242.8042	1
243.0853	6
243.9356	1
244.0897	5
244.1782	2
244.3998	1
244.6785	1
245.0963	7
245.2052	5
245.5928	2
246.0882	8
246.2141	2
246.722	3
247.1283	9
247.2346	4
247.5057	1
248.0656	3
248.2061	1
248.6303	1
249.1149	5
249.3671	1
249.9373	1
250.1311	2
250.4129	1
251.1725	3
251.8475	2
252.0085	1
252.1852	1
253.188	4
254.1234	2
254.5554	1
255.0893	3
255.5773	2
255.6891	1
255.9956	1
256.1272	2
256.6963	2
256.9614	1
257.1635	4
258.0164	2
258.1645	2
259.1006	3
259.25	1
259.4857	1
260.1832	3
260.4506	1
260.8965	1
261.106	5
261.2918	2
261.9961	3
262.1918	2
263.102	5
263.34	2
264.1166	2
264.4667	1
264.9877	1
265.1321	2
265.2323	1
266.0661	1
267.1574	5
268.1559	2
268.8603	2
268.9494	2
269.1494	5
269.2703	3
269.4512	1
270.1204	3
270.247	1
270.6703	1
271.122	4
272.0255	1
272.1938	1
272.3521	1
272.7446	1
273.1028	5
274.1277	4
274.7692	1
274.8887	1
275.1653	2
275.8023	1
276.1523	3
276.5102	1
276.9778	2
277.2023	3
277.3258	1
278.104	3
278.2401	1
278.6642	1
278.9642	1
279.1532	4
279.6819	1
280.0725	1
280.2152	2
281.1182	1
282.0174	1
282.3904	1
282.9717	1
283.1913	4
284.1598	2
284.3953	1
284.9571	2
285.1013	2
285.194	2
286.1817	1
286.862	1
287.0041	1
287.1522	3
287.9907	1
288.109	1
288.3689	2
288.9761	1
289.1547	2
289.2585	1
290.1318	1
290.9999	1
291.1872	2
292.1568	2
293.0432	3
294.1436	1
295.1887	1
296.1544	2
297.0091	1
297.1788	3
297.9766	3
298.0509	1
298.2815	2
299.1028	4
300.0627	1
300.8047	1
301.009	1
301.1323	3
301.2371	2
301.3452	1
301.8546	2
302.1046	1
302.3501	1
303.1156	3
303.2444	2
304.1208	2
305.1382	1
307.0275	2
307.1132	1
307.2433	1
307.4146	1
308.1431	2
308.2627	2
308.8013	1
309.0211	2
309.2118	1
310.1837	2
311.0189	1
311.1305	1
312.1705	1
312.239	1
312.5374	2
313.006	1
313.1317	1
313.2713	1
314.2938	2
315.1176	3
315.2207	3
316.0301	1
316.205	3
317.0811	1
317.2341	2
317.6319	1
318.1396	1
318.2267	1
319.151	2
319.3001	1
320.4249	2
321.2903	3
321.4534	1
323.0928	1
323.2586	1
324.1244	4
324.3036	1
324.5121	1
326.173	2
326.5015	1
327.1346	2
327.883	1
328.4016	1
328.9207	1
329.0445	1
329.2687	1
329.6301	2
330.0561	1
330.1566	1
330.2618	1
330.349	1
331.2443	1
331.3395	2
331.8735	1
332.1631	1
332.3955	1
332.6665	1
333.0234	1
333.2112	2
333.9092	1
334.1942	1
334.7011	1
335.1754	1
336.7951	1
338.1805	1
338.2645	1
339.0764	2
339.2497	3
340.1696	1
340.2683	2
340.4177	1
340.5323	1
341.2451	3
342.21	1
343.0637	1
344.1877	1
346.1666	1
346.6905	1
347.4266	1
348.0827	1
348.3056	1
349.3237	3
351.2447	1
352.0968	2
352.2905	1
352.3713	1
353.1228	1
353.3566	1
354.1388	1
354.2972	2
354.9633	2
355.2046	2
356.2357	2
356.7357	1
357.2604	2
358.2325	1
358.4793	1
359.1341	1
360.1412	1
361.2225	1
361.8889	1
362.1858	2
362.2685	1
362.3906	1
363.1506	1
364.3297	1
365.252	2
367.2106	3
367.3414	1
368.1219	1
368.2474	1
369.1733	3
369.4176	2
370.1218	2
371.003	1
371.1205	3
372.1567	2
373.3126	1
374.2135	1
374.3064	1
375.0885	1
377.1808	1
377.3512	2
378.2946	1
379.1794	1
380.0388	1
380.1852	1
380.3383	1
381.0829	1
381.2072	3
381.4291	1
382.0468	3
382.1598	1
382.3042	1
382.4413	1
383.2536	2
383.7477	1
383.961	1
386.1745	1
387.1397	1
387.3792	3
389.063	1
390.149	2
391.3341	2
392.3132	2
393.2021	1
393.3962	2
393.6667	1
394.1005	2
394.2504	3
394.3408	2
394.4211	2
395.1904	2
395.3048	2
395.3618	1
396.1538	1
396.2857	1
397.167	1
397.3062	3
397.4596	2
397.767	1
398.0262	1
398.2961	5
398.8888	2
399.2612	15
399.5164	5
400.362	2
400.6817	1
401.3353	3
402.0411	2
402.1495	1
402.3355	1
402.585	1
403.1752	1
403.2943	2
403.4796	1
404.1896	2
404.2793	1
404.5496	1
405.1734	1
406.3333	2
408.2745	1
408.5021	2
409.2961	2
411.2695	2
411.7496	1
412.1856	1
412.282	1
412.3618	1
412.7783	2
412.9042	2
413.3008	1
413.4354	3
414.3799	2
414.5755	1
415.0169	1
415.246	3
415.4249	1
415.6058	1
416.397	3
416.694	2
418.2292	2
418.8316	1
419.3292	1
420.971	1
421.4439	1
422.1816	3
422.3522	1
422.7536	2
423.1215	2
423.3168	2
423.5476	1
424.0956	2
424.2722	4
424.4019	2
424.5284	2
425.1065	1
425.3674	2
425.7348	1
425.9248	2
426.0573	1
426.2179	2
426.4474	1
427.1561	1
428.2396	2
429.1893	2
430.4384	1
431.4023	1
432.2486	1
433.8662	1
434.193	2
434.3397	1
434.8513	1
435.3837	1
436.1806	1
436.555	2
437.0326	1
438.0373	1
438.3474	2
438.5645	1
439.083	1
439.1975	1
439.3221	1
439.6571	1
440.3492	1
441.2785	1
441.4487	1
443.3397	1
444.4555	1
444.605	2
445.5118	1
446.1439	1
446.3095	2
446.4656	2
447.1025	1
447.1963	1
447.3941	2
447.7614	1
447.8526	1
448.0464	1
448.3119	1
448.5177	1
448.8113	1
449.4027	2
449.5542	1
450.1865	1
450.2897	2
451.2484	1
451.3695	2
451.5329	1
452.4157	2
453.0884	2
453.9507	1
454.2713	1
454.4989	2
455.0928	2
456.47	1
457.3525	2
458.3778	2
458.5465	1
458.7903	1
459.1111	1
459.385	2
460.33	12
460.5028	11
460.8538	1
461.0252	1
461.1866	1
461.3193	1
462.2263	1
462.4259	2
463.9412	1
464.0538	1
464.2561	2
464.4001	2
464.6018	2
464.9207	2
465.2524	2
465.4132	2
465.911	1
466.0658	2
466.1817	1
466.2889	1
466.3928	1
466.504	1
467.0977	1
467.2726	2
467.4596	2
468.0319	1
468.2396	3
468.3448	1
468.4521	2
469.3608	2
469.4614	1
470.2851	1
470.456	2
471.2041	1
472.481	1
473.1521	2
473.4491	2
474.2798	1
474.8054	1
475.2513	1
475.3773	1
475.5811	1
475.7334	1
476.076	2
477.4641	1
477.5311	1
477.8349	1
478.2885	3
478.4278	2
478.5437	2
478.7534	1
478.8874	1
479.2578	2
479.4226	1
479.8119	1
480.4477	1
480.971	2
481.1425	1
481.2209	1
481.3268	1
481.4862	2
481.9646	1
482.2112	4
482.4558	4
483.4335	16
483.6613	4
484.1908	1
484.6096	2
485.6324	1
486.3602	1
488.0909	1
488.284	2
490.0813	1
491.4852	2
492.0518	1
492.2047	2
492.5715	1
492.7485	1
493.4345	17
493.7195	2
493.8053	1
493.9052	1
494.0407	2
494.4437	4
494.6375	1
495.115	1
495.2518	1
495.4195	3
495.5972	1
496.2867	1
496.4523	2
497.4195	3
498.6691	1
499.0246	1
503.7946	2
504.2171	3
504.5297	1
505.3224	1
506.0174	1
506.2551	2
506.4881	2
506.7225	1
507.5756	1
507.9171	2
508.1715	1
508.3235	6
508.5492	1
509.0629	1
509.1533	1
510.0748	1
510.3413	2
510.6139	1
510.8302	1
511.3848	2
512.1859	1
512.569	1
514.32	2
515.5191	1
516.1703	1
516.3244	2
517.328	1
518.1414	1
519.0795	1
519.505	2
520.218	1
520.3091	2
520.675	1
521.2305	2
522.1439	2
522.29	3
522.5239	1
522.981	1
523.1224	1
523.426	1
523.7947	1
523.9374	1
524.1901	1
524.2933	2
526.1614	2
526.7352	2
527.6556	2
528.0934	1
528.1752	1
528.324	1
528.4487	1
528.8906	1
529.1098	2
529.2633	1
529.4866	2
529.7997	1
530.3454	1
530.7081	1
530.8047	1
530.9268	1
531.9513	1
532.3187	3
532.4361	2
532.6453	1
532.7626	3
533.0477	2
533.2689	4
533.4158	3
533.6847	3
533.965	4
534.3989	21
534.9301	1
535.1721	5
535.4357	7
535.6014	5
535.6892	2
535.8656	2
536.0272	2
536.3901	11
536.6121	3
537.4028	9
537.7161	6
538.1293	3
538.2581	2
538.7504	1
538.9563	2
539.1481	1
539.3809	1
539.6398	1
539.8076	2
540.1114	1
540.2389	2
540.7641	1
540.8735	1
541.0358	1
541.3317	2
541.7543	2
541.8596	1
542.0341	1
542.503	1
542.6285	2
542.8251	2
542.9915	2
543.2363	3
543.5738	2
543.8704	2
544.1582	1
544.2427	1
544.3696	1
544.5782	1
544.8399	2
545.1083	1
545.3981	1
545.478	1
545.6108	2
545.8068	3
545.9484	2
546.09	2
546.3496	3
546.5905	1
546.9587	3
547.2291	3
547.4907	3
547.7557	4
547.9492	2
548.1801	5
548.4725	4
548.757	5
549.0816	7
550.0615	14
552.4752	999
553.1948	67
553.5938	33
554.1916	21
554.7117	15
554.8657	10
555.5446	8
555.651	4
555.8666	4
555.9971	8
556.1853	3
556.3393	3
556.6104	3
556.8682	4
557.0142	3
557.1467	3
557.3242	1
557.4728	2
557.6911	2
558.0406	2
558.1879	1
558.3586	4
558.5703	2
558.7062	1
558.8755	1
559.0892	1
559.5519	1
559.8425	3
560.7499	1
561.222	1
561.53	2
562.3966	2

NAME: 3,4-Dihydrospirilloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 598.48
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(CCCC(C)(C)OC)(=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C)C
INCHI: InChI=1S/C42H62O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-19,21-31H,20,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
INCHIKEY: InChIKey=SWAVOVMQOZIPBB-MJNMNOQESA-N
COLLISIONENERGY: 3
FORMULA: C42H62O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000133; CHEMSPIDER 17220952; PUBCHEM 16061284;
Comment: PrecursorMz=598.48, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1083
13.9703	1
14.9811	2
22.9359	1
25.9674	2
26.9612	6
27.9719	1
28.96	4
32.9371	1
36.9023	1
37.9561	1
38.9436	7
39.963	2
40.9695	13
41.9655	3
42.9647	15
44.98	3
48.8989	1
49.954	3
50.9508	3
51.9816	1
52.9655	6
54.9846	12
55.9673	1
56.9702	1
59.013	1
61.9647	2
62.9273	3
63.8786	1
64.7066	1
64.9769	5
65.9341	1
66.9936	7
68.994	11
72.9817	465
73.6958	1
73.9821	15
74.9367	1
75.9437	2
76.3464	1
76.7816	2
76.9498	14
77.6347	1
77.9531	2
78.9524	24
79.6944	1
79.8731	1
79.9862	2
80.9826	27
81.8219	1
81.9309	1
82.022	1
83.02	1
84.962	2
85.6222	1
85.7572	1
85.9195	2
86.9626	1
87.9123	1
88.9149	3
89.9114	2
90.58	1
90.9282	35
91.9468	5
92.77	2
92.9647	33
93.8603	1
94.7613	1
95.0032	16
95.3052	1
96.0096	1
96.9064	1
97.0176	1
97.8653	1
98.9939	2
100.9375	3
101.3079	1
101.4552	1
101.9169	3
102.9353	11
103.1963	1
103.7156	1
103.9537	5
104.9628	74
105.9624	5
106.9948	23
107.1824	1
108.991	7
109.1197	1
109.9909	1
110.6509	1
111.0059	2
111.95	1
112.7245	1
112.8534	1
113.7742	1
114.9	29
115.4473	1
115.9104	10
116.1145	1
116.4855	1
116.9282	32
117.9411	5
118.951	83
119.2515	1
119.7302	2
119.969	5
120.3306	1
120.7098	2
120.9781	20
121.3021	1
121.957	1
123.0098	4
124.9609	3
125.2359	1
125.5976	1
125.9172	2
126.1529	1
126.6916	1
126.9178	11
127.2457	1
127.4225	1
127.8995	54
128.2468	1
128.8922	46
129.3152	1
129.6821	1
129.9229	18
130.9188	48
131.3192	1
131.5645	1
131.9193	11
132.682	2
132.965	31
133.6202	1
133.7274	1
133.9654	6
134.9755	6
135.7898	1
135.9585	2
136.9117	1
137.813	2
137.9121	1
138.5484	1
138.6755	1
138.8859	3
139.888	5
140.401	2
140.5157	3
140.6431	1
140.9236	36
141.5793	2
141.9286	34
142.3026	1
142.5604	1
142.928	69
143.9218	18
144.1487	1
144.5656	4
144.9499	78
145.9465	7
146.5295	1
146.9634	16
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152.0796	1
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152.6555	2
152.9032	21
153.3646	1
153.5682	1
153.9203	11
154.5395	2
154.7124	1
154.9491	26
155.6012	1
155.9459	27
156.5144	1
156.9598	53
157.4182	1
157.6933	1
157.8167	2
157.9962	10
158.1351	1
158.2458	1
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159.2813	1
159.9427	2
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167.3165	1
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169.1683	2
169.6483	1
169.8179	2
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170.9942	21
171.5067	1
171.6196	1
171.71	2
172.0126	5
172.6425	1
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177.954	16
178.4663	1
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180.7208	3
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181.699	1
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182.6539	2
182.9924	32
183.2152	2
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184.4227	1
184.6031	2
184.7561	1
185.0142	11
186.0219	4
186.5686	1
187.0434	4
187.7093	2
187.9424	2
188.0689	1
188.5448	1
188.9451	6
189.2485	1
189.6112	1
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190.1391	1
190.9324	17
191.1143	1
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191.6682	1
191.9653	9
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192.6608	1
192.9559	21
193.2263	1
193.5036	1
193.634	1
193.9659	17
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194.538	1
194.9743	29
195.4646	1
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196.4801	1
196.6432	1
196.9874	28
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197.8191	1
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204.9748	7
205.3726	1
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206.6333	1
206.978	16
207.3485	1
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208.4971	1
208.9909	25
209.5002	1
209.7765	1
210.0083	5
210.3904	1
210.5241	1
210.7141	1
211.0073	11
211.717	1
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212.2228	1
212.443	1
212.5629	2
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220.0222	4
220.5251	1
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222.7877	2
223.0265	9
223.2288	1
223.6687	1
224.0336	3
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225.0476	6
225.4156	1
225.6707	1
226.0213	1
226.2807	1
226.9947	3
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228.7834	1
229.0319	6
229.1224	2
229.6104	1
230.0016	3
230.99	9
231.3631	1
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232.0195	6
232.7307	1
233.0259	13
233.1907	1
234.0224	4
234.1417	1
234.4012	1
234.6531	1
235.0635	6
235.2565	1
235.6762	1
235.9682	2
236.329	1
237.0234	5
239.0059	4
239.4424	1
239.959	3
240.056	1
240.7451	2
241.0264	7
241.1706	1
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243.0238	4
243.5159	1
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244.172	1
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247.8978	2
248.0882	3
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252.0204	2
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253.0796	2
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269.8571	1
269.9586	1
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271.8064	1
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273.9315	1
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276.0081	2
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277.1062	3
277.992	2
278.0928	2
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280.0165	3
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280.9357	1
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283.0869	2
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287.1153	2
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300.0812	1
300.9354	4
301.0595	2
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301.9881	1
302.2391	1
303.031	2
303.1901	1
303.5854	1
304.0641	1
304.6565	1
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318.0391	1
319.1006	1
319.1829	1
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323.1699	1
323.6814	1
323.9329	2
324.13	1
324.8273	1
325.0014	3
325.1018	1
325.7483	1
326.7039	1
326.9806	1
327.1212	1
329.1485	1
329.9713	1
330.1284	1
331.9745	1
334.115	1
335.1403	2
335.5029	1
336.0674	1
336.9845	1
337.1756	1
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341.1147	3
341.8365	1
342.1842	2
343.0089	1
343.1353	1
343.8962	1
343.9874	1
344.1857	2
344.8246	1
345.0639	1
346.0837	2
346.2965	1
347.1354	1
348.6468	1
348.8999	1
349.3177	1
350.0196	1
351.0878	1
352.2281	1
352.9498	1
353.0426	1
354.0156	1
355.0737	2
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357.0636	1
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363.3151	1
364.0366	1
365.2701	1
367.198	1
367.6648	1
368.5253	1
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369.031	1
369.2379	2
369.9958	1
370.2797	2
371.1297	1
372.061	2
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374.2383	3
374.8723	1
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399.0725	1
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424.3891	1
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432.0637	1
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432.2615	1
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433.1305	1
433.3932	1
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435.112	1
436.2462	1
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438.4052	1
438.9245	1
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440.0598	2
440.218	2
440.3213	1
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442.8705	1
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446.2406	1
446.4639	1
446.8166	1
447.295	1
447.621	1
448.2	1
448.3344	1
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449.0464	1
450.0722	1
450.9044	1
451.0627	1
451.2413	1
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453.0424	2
454.0382	1
455.1325	3
455.2366	1
455.9418	1
457.0977	2
457.2366	1
458.1264	2
461.0227	1
461.4902	1
462.7885	1
464.0717	1
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465.0771	1
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466.331	1
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468.3054	1
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470.3993	1
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473.6531	1
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475.0021	1
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476.1836	2
476.3296	1
477.2575	2
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478.6055	1
479.1635	1
479.2329	1
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480.0027	1
482.16	1
482.4449	1
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483.2098	1
483.319	1
483.4173	1
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484.1368	1
485.1391	1
485.8564	1
486.8097	1
487.6646	1
487.7962	1
491.5673	1
492.123	1
492.2344	3
492.3813	4
492.7546	1
493.1996	1
493.4615	3
493.6379	1
493.7428	1
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494.0342	2
494.1557	4
494.2837	4
494.3972	1
494.5578	1
495.3099	1
496.0526	2
496.8757	1
497.2323	10
497.8507	1
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498.2782	1
499.1419	1
500.311	1
501.0236	1
503.7833	2
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504.0872	1
504.6307	1
505.6229	1
505.8415	5
506.2779	26
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507.0052	3
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509.3114	1
509.6719	1
509.8645	1
510.0607	3
510.2923	6
510.4813	2
511.2045	1
511.4123	1
511.9148	1
512.1364	1
512.3268	2
513.1124	1
515.3051	1
515.8489	1
516.395	1
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516.8541	1
517.2409	1
518.6656	1
519.277	2
519.4914	2
519.8782	1
520.0354	1
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522.1954	1
522.6037	1
523.6799	1
523.9597	1
524.2886	6
524.4368	2
524.7122	1
524.8806	2
525.3005	33
525.8861	1
526.0234	2
526.2208	3
526.369	2
526.716	1
527.8106	1
528.363	1
528.5141	1
530.0701	1
532.0428	1
534.292	2
535.9889	1
537.275	1
538.1359	1
539.4642	1
540.0748	1
540.3657	1
540.5856	1
541.3287	1
542.2759	1
543.2057	1
544.2572	1
545.4347	1
549.7161	1
550.2474	1
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557.2954	1
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564.5728	1
565.6928	1
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567.2126	5
567.4778	4
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568.5894	10
568.9247	1
569.4191	1
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569.946	1
570.3196	2
571.2203	2
571.7675	1
572.434	2
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575.5968	1
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580.0827	8
580.241	8
580.4016	3
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580.6446	2
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582.1944	5
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584.7714	1
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585.1207	2
585.5222	2
585.7833	3
586.3113	2
586.5124	1
586.605	1
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587.0955	1
587.3993	2
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592.4642	2
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593.0688	6
593.3595	4
593.5721	4
593.8065	6
594.056	5
594.3981	9
594.691	12
595.1561	10
598.362	999
598.927	102
599.6497	37
600.6379	19
601.6508	11
602.3237	9
602.5292	5
602.6949	4
602.9438	2
603.1225	4
603.4112	2
603.5422	1
603.6558	2
603.8757	2
603.9771	1
604.129	1
604.3063	1
604.4619	3
604.6066	2
604.8808	3

NAME: 3-Hydroxy-4-ketotorulene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 564.4
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC=C(C=CC=C(C)C)C)C)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-/m0/s1
INCHIKEY: InChIKey=JQSLJBXSPJMQQS-VJYZRFKTSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000134; CHEMSPIDER 8319951; PUBCHEM 10144442;
Comment: PrecursorMz=564.4, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1565
13.9782	2
14.9749	3
22.9288	1
24.9445	1
25.9617	5
26.9638	27
27.9501	2
28.9692	15
30.9578	1
35.9401	1
36.9489	4
37.9556	9
38.9553	33
39.9789	3
40.9692	45
41.9681	2
42.9759	22
44.9751	2
49.8116	2
49.9521	5
50.9548	18
51.9654	4
52.9638	9
54.0004	1
54.9819	35
57.0044	3
58.0075	1
59.9462	1
60.9407	2
61.8345	1
61.9559	7
62.9416	13
63.9666	2
64.9492	17
65.9626	4
66.9669	30
68.9848	48
69.9375	1
70.9615	2
71.9538	1
72.961	2
73.7028	1
73.7976	1
73.9211	7
74.6725	1
74.9159	9
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415.4395	3
415.5761	1
415.9588	1
416.2402	4
417.0287	2
417.2424	6
417.4846	1
417.586	1
417.7199	1
417.8173	2
418.121	2
418.3232	2
418.5478	1
418.8082	1
418.909	1
419.1674	5
419.3474	2
419.4773	1
419.5807	1
419.6457	1
419.9285	1
420.2865	1
420.6696	1
420.7999	1
421.1046	1
421.3127	1
421.5464	1
422.2193	1
422.4653	1
422.7828	1
422.9774	1
423.2876	1
423.5504	1
424.0464	1
424.2532	1
424.3836	1
425.0797	2
425.2061	1
425.3345	2
425.4487	1
425.6109	2
425.9245	2
426.2158	1
426.837	1
426.9586	1
427.1479	5
427.2797	4
427.7502	1
427.9226	2
428.1632	3
428.8129	1
429.1564	7
429.4998	1
429.6222	1
429.7094	1
430.084	4
430.2273	3
430.3538	1
430.5721	1
430.8589	1
431.0746	3
431.2815	2
431.5878	1
431.8671	1
431.9719	1
432.2201	3
432.845	1
433.2	1
434.1118	1
434.454	1
434.8991	1
435.1467	2
435.259	1
435.5451	1
435.8441	1
436.0613	1
436.5842	1
437.0612	1
437.432	1
437.5544	1
438.3386	2
438.8475	1
438.9645	1
439.3096	1
439.6771	1
439.8165	1
439.9485	1
440.0818	2
440.2828	1
440.5961	1
440.7477	1
440.9264	3
441.1964	3
441.4387	1
441.6113	1
441.857	1
442.0804	9
442.2442	5
442.7776	2
442.9982	3
443.2778	4
443.6251	1
444.0387	1
444.1984	1
444.3839	2
445.2187	2
445.8585	1
446.2072	2
446.3507	1
447.1856	1
447.3184	1
447.5161	1
447.6996	1
448.0904	1
448.3524	1
448.6199	1
448.9796	1
449.1963	1
449.2823	1
449.709	1
449.8776	1
450.2617	6
450.6234	1
451.1585	2
451.2912	1
451.6367	1
452.2145	1
452.4232	1
452.6041	1
452.7362	1
452.8568	1
453.0674	2
453.1345	1
453.9353	1
454.0979	2
454.3737	2
454.7305	1
455.0914	2
455.3205	3
455.4225	2
455.5996	1
456.016	1
456.1788	3
456.36	1
456.4566	1
456.7689	1
456.9392	1
457.1346	2
457.3103	2
457.4266	1
457.5746	2
457.8565	1
458.2405	27
458.5291	1
458.9199	2
459.1166	2
459.2106	1
459.5797	1
460.8265	1
460.955	1
461.1659	2
461.4148	1
461.6839	1
462.0883	2
462.2816	1
462.6123	1
463.296	1
463.7403	2
463.8553	1
464.485	1
465.1038	2
465.2797	2
465.4907	1
465.5983	1
465.7728	1
465.9081	1
466.2591	1
466.9586	2
467.2555	1
467.4294	1
468.1208	2
468.3041	2
468.5639	1
468.798	1
468.9184	1
469.0125	1
469.1917	1
469.3088	2
469.6383	2
470.1106	2
470.3488	2
470.6674	2
470.8346	1
470.9334	1
471.1046	3
471.265	3
471.6466	5
472.2184	105
472.5967	1
472.7618	2
472.9568	2
473.2031	3
473.4014	2
473.6193	1
473.9807	3
474.1675	1
474.4389	2
474.8268	1
474.973	1
475.2545	2
475.9348	2
476.2022	1
476.5068	1
476.7146	1
477.1222	1
477.699	1
477.9921	1
478.3563	2
478.4653	1
478.7118	1
478.9007	1
479.2263	2
479.359	2
480.1871	2
480.3524	1
480.439	1
481.0498	1
481.2089	1
481.3701	3
482.1575	3
482.4986	1
482.8526	1
483.0488	2
483.2512	5
483.392	1
483.5524	1
484.15	6
484.3131	3
484.4011	2
484.5521	1
484.7294	2
485.2336	11
485.7941	1
486.1231	2
486.4406	1
486.6058	1
487.0208	1
487.1189	1
487.3856	1
487.7147	2
487.9252	1
488.2644	1
488.7444	1
488.9753	1
489.1967	2
489.3246	1
490.1974	1
490.5996	1
490.7012	1
491.012	1
491.5077	1
491.7955	1
492.0054	2
492.2404	3
492.3325	1
492.4354	1
492.7686	2
492.921	1
493.2549	2
493.4567	1
493.9423	1
494.1902	5
494.3988	2
495.1127	5
495.3328	7
495.4521	3
495.574	1
496.3069	3
496.4437	1
496.5358	1
498.0031	1
498.2396	1
498.5566	1
498.9828	1
499.1691	1
499.2477	1
499.4625	1
500.1163	2
500.7552	1
501.4003	1
501.8834	1
502.1552	1
502.4506	1
502.5814	1
502.8491	1
503.0368	1
503.1534	1
503.2455	1
503.4474	1
504.075	1
504.3224	1
504.4084	1
504.5928	1
505.0049	1
505.2217	3
505.4054	1
505.7104	1
505.9361	1
506.2588	3
506.6255	1
506.7746	1
507.3141	5
507.6544	1
507.7724	1
507.9947	4
508.3318	8
508.7187	1
509.2935	5
509.7473	2
509.8988	1
509.9962	1
510.1694	2
510.3669	3
510.4737	1
510.6104	1
510.7125	1
511.1048	1
511.2394	1
511.7467	1
511.9543	2
512.1843	1
512.3135	2
512.5381	1
513.3851	1
513.6475	1
514.711	1
515.3314	1
515.4146	1
515.7624	1
516.2901	1
516.4829	1
516.7123	1
516.8997	1
517.1711	1
517.5892	1
518.2449	5
518.5927	1
518.9182	3
519.2708	11
520.0801	2
520.2635	2
521.0262	4
521.3152	9
522.2932	5
523.1515	1
523.4466	1
523.7586	1
523.8777	1
524.5289	1
524.6535	1
526.1685	1
526.4901	1
526.6464	1
526.9687	1
527.1237	1
527.4365	1
527.6484	3
527.8286	1
528.1522	2
528.4656	1
528.7771	1
529.1522	2
529.7122	1
529.7947	1
530.0223	1
530.8626	1
531.0217	4
531.2817	2
531.3651	1
531.9169	1
532.1465	2
532.24	1
532.4709	2
532.6856	2
532.9646	1
533.0601	1
533.2321	1
533.3859	1
533.6845	3
534.1782	6
534.3584	5
534.821	1
535.0201	1
535.1921	2
535.3202	1
535.4529	1
536.24	1
536.4574	1
536.66	1
536.8733	1
537.2744	1
537.462	1
537.6672	2
537.9646	1
538.1198	1
538.2477	1
538.3941	1
538.5167	2
538.6536	2
538.743	1
538.9205	4
538.9882	2
539.1454	3
539.226	1
539.3933	3
539.5992	1
539.7856	1
539.9001	1
540.043	1
540.2002	1
540.3838	1
540.6304	4
540.7693	1
540.9807	2
541.207	2
541.3594	2
541.4725	1
541.6595	2
541.8195	3
541.9827	4
542.0884	3
542.5668	2
542.783	4
543.1454	4
543.5676	5
543.7092	2
543.8448	3
543.9654	4
544.4086	7
544.8165	7
545.0428	3
545.2102	5
545.3918	5
546.0939	20
546.4449	11
547.1329	17
547.6276	12
548.2342	20
549.1716	82
549.7545	4
550.0731	5
550.33	4
550.6201	6
550.8763	4
551.0994	4
551.3888	4
551.5323	3
551.7649	5
551.9042	5
552.0171	3
552.2409	7
552.4194	5
552.671	7
552.8772	2
553.0388	4
553.2349	3
553.4499	3
553.6555	5
554.1072	5
554.4196	5
554.7104	5
554.8828	3
555.2561	5
555.5233	4
555.8005	9
556.332	8
556.4612	6
556.7919	9
557.2187	11
557.6901	9
558.4963	15
564.3002	999
564.8286	354
565.7325	140
566.537	74

NAME: 4'-Hydroxyechinenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 566.41
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=C2C)C(CCC(O)2)(C)C)C)1)(C)C
INCHI: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
INCHIKEY: InChIKey=RONAGRFBGGXGHB-DKLMTRRANA-N
COLLISIONENERGY: 3
FORMULA: C40H54O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000135; CHEMSPIDER 9932373; PUBCHEM 11757672;
Comment: PrecursorMz=566.41, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1458
1.0088	1
14.9747	2
22.9226	1
24.9553	1
25.9592	5
26.9556	23
27.9736	4
28.97	13
29.9833	1
30.9305	2
35.9273	1
36.9344	2
37.947	4
38.9488	26
39.2328	1
39.9659	2
40.9602	26
41.9542	1
42.9503	23
44.9528	1
48.9875	1
49.9285	4
50.95	10
51.9508	1
52.9613	5
53.9599	1
54.9648	27
55.9684	3
56.9856	4
58.9802	3
60.9431	1
61.9116	1
62.7295	1
62.932	10
63.2295	1
63.9578	1
64.9365	15
65.951	4
66.7412	1
66.9616	24
68.9757	61
69.9925	2
70.9702	9
72.9233	1
73.6952	1
73.898	3
74.6573	1
74.9203	6
75.8972	4
76.5677	1
76.9189	74
77.2227	1
77.4295	1
77.581	1
77.704	1
77.9315	12
78.5243	1
78.9361	53
79.9529	5
80.9545	86
81.167	1
81.9447	3
82.7435	1
82.9743	22
83.9823	1
84.745	1
84.9467	4
85.8371	3
86.0655	1
86.6769	1
86.8974	6
87.8874	1
88.5646	1
88.9069	17
89.1845	2
89.333	1
89.4587	1
89.9137	5
90.1052	1
90.2565	1
90.4801	1
90.9145	231
91.3595	1
91.7228	2
91.9557	21
92.3285	1
92.9556	149
93.6207	1
93.77	2
93.9631	13
94.1812	1
94.3593	1
94.4547	1
94.9639	114
95.7162	1
95.9564	9
96.7274	1
96.9748	33
97.7462	2
97.9189	3
98.8788	3
99.0119	5
99.0991	1
100.5799	1
100.676	1
100.7745	1
100.9359	8
101.3099	1
101.8835	15
102.1638	1
102.2675	1
102.3904	2
102.9139	57
103.2807	1
103.4174	2
103.5474	1
103.9412	32
104.1693	2
104.9482	339
105.1822	2
105.5325	1
105.9588	30
106.9664	150
107.302	1
107.5221	1
107.7535	2
107.9608	13
108.9661	78
109.364	1
109.6304	1
109.9488	8
110.5086	1
110.628	1
110.9544	30
111.224	1
111.5126	1
111.9334	2
112.3545	1
112.6172	1
112.9478	13
113.1449	1
113.3552	2
113.5084	2
113.8708	8
114.0594	1
114.2442	2
114.4272	1
114.8921	190
115.2679	2
115.8941	56
116.2276	2
116.9027	146
117.1654	1
117.3574	2
117.6063	3
117.9425	30
118.1385	1
118.9389	356
119.2169	2
119.9285	32
120.354	2
120.9449	172
121.1525	2
121.2783	3
121.46	1
121.9118	20
122.3748	1
122.6089	3
122.9488	86
123.143	2
123.564	1
123.9483	11
124.158	1
124.5854	1
124.9242	11
125.4114	1
125.5973	2
125.8759	13
126.0823	1
126.3336	2
126.8849	72
127.887	223
128.0959	5
128.3061	3
128.8871	235
129.4005	1
129.9199	92
130.1666	3
130.3285	2
130.9199	231
131.1598	2
131.4075	1
131.5555	2
131.9321	55
132.2431	1
132.9203	266
133.2839	1
133.4187	2
133.4877	1
133.6	1
133.9258	25
134.3434	1
134.9312	110
135.3599	2
135.9216	13
136.5088	1
136.9344	90
137.4971	3
137.5976	1
137.9485	18
138.1314	1
138.3293	2
138.937	83
139.1428	1
139.2922	1
139.5222	2
139.6399	2
139.9239	15
140.878	204
141.2353	3
141.3864	2
141.9073	170
142.3465	2
142.9149	298
143.2515	2
143.3761	1
143.9327	104
144.1194	3
144.2226	2
144.3048	1
144.9319	280
145.3462	3
145.5038	2
145.9426	39
146.1774	1
146.2735	1
146.4332	2
146.9404	164
147.2672	1
147.3798	1
147.5003	1
147.6418	3
147.9452	26
148.2847	1
148.5069	3
148.9555	59
149.3288	1
149.5584	1
149.6726	1
149.9404	13
150.1939	1
150.4651	2
150.8954	27
151.3102	3
151.5212	6
151.9072	90
152.2841	2
152.8902	113
153.2773	1
153.4696	2
153.9156	53
154.1746	1
154.3578	1
154.93	209
155.3179	2
155.9546	132
156.2239	1
156.9629	275
157.3369	3
157.6336	4
157.9694	60
158.1916	2
158.3549	3
158.9761	175
159.2832	2
159.4632	2
159.9803	32
160.2009	1
160.4626	2
160.9861	92
161.2287	2
161.4249	2
161.5204	1
161.6291	1
161.9906	21
162.1405	3
162.5273	3
162.9899	66
163.1898	4
163.3206	2
163.9628	17
164.1582	3
164.9252	190
165.3002	1
165.9434	64
166.9531	147
167.2142	2
167.976	66
168.1979	2
168.358	1
168.9748	189
169.4249	2
169.6217	2
169.9882	77
170.9865	149
171.2308	3
171.5164	2
171.9907	45
172.2952	2
172.3865	1
172.985	109
173.265	1
173.4477	2
173.6291	1
173.9987	23
174.3569	1
174.983	68
175.4917	3
175.9626	21
176.1704	2
176.3408	1
176.979	37
177.2297	4
177.3347	1
177.9165	92
178.2081	2
178.9382	158
179.1711	3
179.5092	4
179.9626	81
180.2412	3
180.9555	157
181.2947	1
181.9497	67
182.2998	2
182.962	151
183.3358	2
183.5338	2
183.7063	5
183.9897	36
184.1992	1
184.9642	87
185.9683	19
186.2238	2
186.9649	62
187.3181	1
187.5395	2
187.6505	3
187.9689	13
188.2078	2
188.9404	64
189.2711	3
189.5318	3
189.9697	23
190.3673	3
190.9478	101
191.3867	1
191.9324	65
192.1901	1
192.2927	1
192.9385	118
193.3017	1
193.4989	1
193.9635	63
194.1695	2
194.9653	149
195.2275	2
195.4526	2
195.9643	46
196.2111	3
196.4302	1
196.5729	3
196.9815	121
197.3996	1
197.5931	3
197.9816	30
198.3051	1
198.5313	3
198.6437	1
198.9843	70
199.5112	2
199.9495	25
200.3337	3
200.4909	3
200.9674	53
201.4698	3
201.9276	45
202.1873	2
202.9465	81
203.2349	1
203.3822	1
203.6279	4
203.9477	18
204.3102	1
204.6009	5
204.9738	74
205.3861	1
205.9453	50
206.948	99
207.3253	1
207.4852	1
207.9858	43
208.4103	3
208.9819	112
209.2528	1
209.4726	1
209.9764	31
210.227	2
210.9939	56
211.2296	2
211.4879	3
211.9805	14
212.3029	2
212.4359	2
212.9976	55
213.3665	1
213.4811	1
213.7218	2
214.0117	10
214.1714	4
214.3815	3
214.5384	3
214.9751	70
215.3096	1
215.4939	4
215.9909	27
216.2961	1
216.5521	2
216.9886	55
217.3329	4
217.4176	1
217.5802	3
217.9594	28
218.2929	1
218.9757	56
219.5022	2
220.0048	33
221.0111	77
221.2465	2
221.4429	2
221.6571	1
222.0288	32
222.4628	2
223.0147	60
223.277	1
223.5366	2
223.6914	2
224.027	17
224.4265	2
225.035	41
225.2975	3
225.5319	2
225.9789	16
226.6393	3
227.0405	33
227.3972	2
227.5152	1
227.6922	1
228.0106	18
228.1814	5
228.3227	2
228.5636	3
229.005	40
229.4828	1
230.0093	16
230.4263	1
230.642	4
231.014	40
231.4599	1
231.7312	4
232.0231	25
232.3658	1
232.5618	3
233.0135	44
233.6078	1
234.0385	21
234.3814	1
234.5446	2
235.033	41
235.4583	3
235.6855	1
236.0244	18
236.2248	2
237.0094	44
237.3506	2
237.5175	3
238.027	9
238.4336	1
239.0092	40
239.2833	1
239.5101	2
239.9993	12
240.4296	1
241.0118	32
241.3336	1
241.5873	2
242.0006	13
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242.7331	2
243.0289	32
243.3584	3
244.0066	13
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245.3165	1
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536.4504	4
536.7549	3
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539.06	5
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539.5796	5
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553.0406	7
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553.6057	9
554.0659	8
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555.5268	9
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555.9955	9
556.1672	9
556.4191	9
556.7169	8
556.9379	7
557.4544	11
557.9661	11
558.7572	19
566.2897	999
567.3051	260
568.1508	126
568.9943	70
569.7028	37
570.3239	20
571.1183	14
571.4563	8
571.7817	11
572.2895	8
572.8057	8
572.9494	4
573.1713	3
573.472	4
573.8009	5

NAME: 4-Hydroxylutein; FAB-EBEB; MS2; m/z
PRECURSORMZ: 584.42
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C2)C=C(C)C(C2(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C1(C)C)=C(C(O)C(C1)O)C
INCHI: InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37-38,41-43H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,37-,38+/m0/s1
INCHIKEY: InChIKey=RDHCMKIXMMGSAD-LBSQTNITSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000136;
Comment: PrecursorMz=584.42, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1441
13.9879	1
15.0031	2
25.4654	1
25.9679	3
26.9728	6
27.9827	2
28.9773	7
30.9603	1
36.9743	1
37.9854	4
38.9721	8
39.9666	1
40.9994	6
42.0054	1
42.9882	5
49.9211	1
50.984	2
52.028	1
53.0004	2
55.0028	7
57.031	1
58.9984	1
61.0061	1
61.9641	1
62.9683	2
65.0023	1
66.0213	1
66.8654	1
67.0207	3
68.0086	1
68.9978	4
70.9761	3
73.9416	2
74.9777	3
75.9429	1
76.6566	1
76.978	17
77.1417	1
77.3055	2
77.9775	6
78.97	19
79.9808	3
80.7246	1
81.0023	29
81.9673	1
82.0298	1
83.01	12
83.8552	1
84.2935	1
84.7341	1
85.0071	5
85.5868	1
85.9572	1
86.9779	2
88.6906	1
88.9445	2
89.1986	1
89.7807	1
89.946	2
90.5413	1
90.9614	78
91.7583	1
91.9939	6
92.994	68
93.2095	1
93.4747	1
93.6695	1
94.0337	5
94.9968	57
95.5316	1
95.6245	1
95.814	1
95.9827	2
96.8201	1
97.0003	13
97.2829	1
97.9631	2
98.9737	2
100.2565	1
100.6921	2
100.9327	2
101.6104	1
101.9699	6
102.2398	1
102.7251	4
102.9835	19
103.1502	1
103.9766	9
104.4246	1
104.9859	182
105.199	1
105.6707	3
106.0121	22
106.7032	5
107.022	99
107.263	2
107.3478	1
107.4809	1
107.7064	1
108.0118	7
108.5766	1
109.0159	69
110.001	3
110.6459	1
110.7387	1
111.0104	15
111.8677	1
111.9968	1
112.5995	1
112.7186	2
112.7972	1
112.9524	2
113.128	2
113.2326	1
113.9578	3
114.1229	1
114.2835	1
114.9508	84
115.202	1
115.3438	1
115.5996	3
115.9619	28
116.2001	1
116.3103	1
116.4409	2
116.9605	96
117.4722	1
117.6203	1
117.7275	1
118.0002	17
118.1982	1
118.4385	1
118.9859	214
119.4549	2
119.6207	1
119.9948	24
120.3581	1
120.6729	6
120.9955	104
121.2111	1
121.4081	1
121.636	1
121.7439	1
121.9816	10
122.4147	1
122.9806	105
123.5662	1
123.6847	1
123.8251	1
124.0067	9
124.7479	1
125.0079	12
125.6455	1
125.8076	1
125.9852	3
126.126	1
126.3877	1
126.9346	32
127.1765	4
127.3182	4
127.9396	109
128.2401	1
128.9394	136
129.2605	1
129.3746	1
129.5102	1
129.9691	54
130.3568	1
130.9663	149
131.3681	2
131.5515	2
131.7089	2
131.992	36
132.2478	2
132.5792	4
132.7616	8
133.0059	162
133.2934	1
133.9728	16
134.5824	1
135.0003	83
135.2374	1
135.6981	1
135.993	10
136.1376	1
136.4741	1
136.5605	1
136.9967	39
137.3545	1
137.7668	2
138.0055	17
138.1741	1
138.3217	2
138.5874	2
138.9649	16
139.3195	1
139.5369	1
139.9982	6
140.1422	3
140.319	1
140.9327	92
141.2269	1
141.5481	2
141.9722	102
142.1744	1
142.3668	2
142.9667	199
143.2753	2
143.5227	2
143.9886	57
144.9864	215
145.5079	2
145.5905	1
145.8167	4
146.0098	24
146.5337	1
146.6687	2
147.009	86
147.4931	1
147.992	12
148.2631	2
148.3744	1
148.5037	1
149.0078	32
149.2917	1
149.3773	1
149.5426	1
149.6514	1
149.8393	3
150.0165	7
150.3486	1
150.508	1
150.6562	3
150.9997	18
151.1393	5
151.364	1
151.5508	3
151.9492	39
152.2027	4
152.2998	1
152.9302	52
153.3657	2
153.5895	3
153.9853	30
154.3412	1
154.9801	117
155.5218	3
155.7488	5
156.0278	87
156.3884	1
156.5213	3
157.0117	157
157.3211	3
157.5136	1
158.0131	42
158.3315	1
158.6306	3
159.0355	98
159.3348	3
159.4988	1
159.6709	1
160.0347	13
160.2377	1
160.493	1
160.7169	4
161.0413	44
161.5054	1
161.6751	2
161.7536	1
162.0267	3
162.3831	1
162.6463	2
163.0512	17
163.2849	2
163.3662	1
163.7216	2
163.8043	1
164.0382	8
164.2862	1
164.9688	87
165.4949	2
166.0105	32
166.2185	2
166.3605	1
166.6946	6
167.0307	89
167.2504	1
167.4775	1
168.0235	31
168.3553	3
169.0318	99
169.311	2
169.4482	1
169.5915	1
170.0613	52
170.2659	1
171.0465	96
171.4055	2
171.6569	1
172.0532	21
172.2986	2
172.4713	2
172.5589	1
173.052	57
173.3225	1
173.5837	1
173.7267	2
174.0514	11
174.4626	1
175.0705	36
175.2935	1
175.3907	1
175.482	1
175.6455	1
176.0159	7
176.4155	1
176.5244	1
176.7029	2
177.0195	14
177.257	1
177.973	43
178.3223	1
178.5905	5
179.0179	83
179.4487	1
179.5775	4
180.0363	34
180.2112	4
180.4031	2
180.5367	3
181.0264	103
181.6132	2
182.0353	41
182.4481	2
182.6504	3
183.0504	97
183.3255	2
183.6346	2
183.8072	2
184.0695	29
184.3387	1
185.0465	47
185.609	2
185.8505	3
186.0723	12
186.2928	1
186.7434	2
187.0573	26
187.2616	1
187.5619	1
187.7792	1
188.0293	5
188.2221	1
188.312	1
188.5042	3
189.0099	33
189.419	3
189.6373	1
189.9912	13
190.3071	1
190.5814	3
191.0154	29
191.6195	3
192.0374	28
192.3906	1
193.0013	62
193.354	1
193.5419	1
194.0314	32
194.3719	2
195.0443	103
195.3098	1
195.4398	1
195.5438	1
196.0386	30
196.4829	2
197.0615	94
197.4328	1
197.5609	2
197.7342	1
198.0446	19
198.4291	1
198.6457	2
199.0769	35
199.3676	1
199.5946	2
200.0384	10
200.4473	1
201.045	16
201.6882	4
202.0323	14
202.3289	1
202.5789	3
202.75	3
203.0214	25
203.4426	1
203.5842	1
203.8268	2
204.0193	10
204.1506	3
204.2324	1
204.4517	3
204.5727	2
205.019	30
205.3217	2
205.462	1
205.6161	1
205.7455	1
206.0448	28
206.3751	2
206.519	1
207.0408	63
207.615	2
208.071	26
208.618	4
209.068	72
209.3926	1
209.5511	1
210.071	14
210.2737	1
210.3813	1
210.6426	3
211.082	50
211.5877	2
211.7802	1
212.0984	9
212.4207	1
212.8018	4
213.0835	17
213.6615	1
213.7845	1
214.1312	8
214.3765	2
214.9949	22
215.4988	1
215.7546	1
216.0408	10
216.4709	1
217.0243	20
217.339	1
217.7023	2
218.067	14
218.3265	1
218.629	1
219.0603	39
219.455	1
219.6655	1
220.07	18
220.3554	2
220.6651	2
221.0906	40
221.3151	1
221.4253	1
221.575	2
221.6846	1
221.8038	2
222.1067	15
222.6746	4
223.1102	37
223.3793	1
223.663	1
223.7615	1
223.8843	1
224.1522	9
224.6858	1
225.1294	19
225.3613	2
225.4605	2
225.6244	2
225.7522	1
226.0778	8
226.6362	2
226.7995	2
227.1163	11
227.4157	1
227.6965	1
228.0843	9
228.3498	1
228.6529	1
228.7961	2
229.0964	18
229.4852	1
229.6215	1
229.8899	2
230.116	10
230.6544	2
231.104	21
231.5793	1
231.7799	1
232.1248	10
232.5601	2
232.7392	2
233.1287	37
233.46	1
233.6371	1
233.9128	1
234.1316	12
234.4436	1
234.6575	1
234.8146	1
235.1454	28
235.5269	1
235.6332	1
235.7723	2
235.8661	1
235.9919	1
236.1671	6
236.3214	1
236.5731	3
236.6621	1
237.1176	19
237.5961	3
237.8535	4
238.1374	6
238.6007	2
238.7622	1
239.1359	17
239.6879	2
239.8424	1
240.1188	4
240.5379	1
240.6522	2
241.093	6
241.6739	1
241.7749	1
242.0794	6
242.5957	1
243.094	18
243.4244	1
243.729	1
243.8224	1
244.0894	8
244.2902	1
244.3941	1
244.7072	2
244.816	3
245.1124	22
245.5986	2
245.7514	2
246.0988	12
246.6256	2
247.1246	18
247.6719	1
248.1047	6
249.1214	15
249.4092	1
249.5426	1
250.1245	5
250.3803	1
250.5487	1
250.7387	3
251.1266	9
251.2936	1
252.0639	7
252.1821	4
252.4198	1
252.5408	1
252.761	1
253.1394	8
253.4247	1
253.7024	1
254.1396	3
254.2669	1
254.4845	1
254.6783	1
255.1087	9
256.0998	11
256.5009	1
256.6605	1
256.8537	2
257.124	12
257.4426	1
258.1176	8
258.3551	1
258.8335	2
259.1291	20
259.5453	1
259.8424	1
260.1276	7
260.4255	1
260.6308	1
260.7801	2
261.1376	17
261.3984	2
261.6669	1
261.9895	1
262.1507	4
263.1291	12
263.8699	1
264.1176	5
264.3253	1
265.1225	13
265.479	1
265.6643	1
266.1403	6
266.2758	1
266.7912	1
267.1317	10
267.7652	1
268.1684	3
269.1085	6
269.3179	1
269.587	2
270.2083	4
270.4213	1
270.7671	1
270.8873	2
271.1327	9
271.2747	4
272.1031	3
272.3049	1
272.7339	2
273.1743	11
273.5534	1
274.2043	4
274.3619	1
274.8235	2
275.1858	8
275.6423	1
276.1656	3
276.6741	2
277.175	7
277.9571	1
278.1588	5
278.4266	1
278.5236	1
278.6796	2
278.8181	1
279.1541	7
279.3517	1
279.9626	1
280.2235	4
280.7164	1
280.874	1
281.156	5
281.4781	1
281.6505	2
281.846	1
282.1971	4
282.5101	1
282.6706	1
283.1695	8
283.8232	1
284.0992	4
284.2132	2
284.6454	1
285.1642	11
285.6205	1
285.781	1
286.1972	4
286.4465	1
286.8226	1
286.9769	4
287.2051	8
288.1512	4
288.2696	3
288.5388	1
288.827	1
289.1519	9
289.9236	1
290.1788	3
290.6864	2
290.8246	1
291.2024	11
291.9025	1
292.1955	6
292.3061	1
292.3878	1
292.8471	1
292.9901	1
293.1705	4
293.7983	1
294.0668	1
294.1676	1
294.2542	1
294.3586	1
294.6567	1
294.8928	2
295.2297	4
295.3883	1
296.1032	3
296.778	1
296.9338	1
297.1863	4
297.639	1
297.8436	1
298.192	1
298.4968	1
298.9179	2
299.0978	7
299.2516	10
300.2085	2
300.339	1
301.0695	1
301.2255	3
301.3667	1
301.954	1
302.122	2
302.1976	1
302.6417	1
302.9241	1
303.1607	6
303.2694	4
303.9382	2
304.1515	2
304.3281	1
304.5993	1
304.8141	1
305.1525	4
305.3489	1
306.0752	1
306.189	2
306.2759	1
307.0243	3
307.1564	2
307.3141	2
307.6781	2
308.1411	2
308.274	1
309.2108	5
309.3918	1
310.0148	1
310.1138	1
310.2198	2
310.2885	1
310.8543	1
311.1782	5
311.7187	1
311.9939	1
312.1411	1
312.2613	2
312.654	1
312.8734	2
313.138	6
313.3043	1
314.7595	1
315.1991	4
315.524	1
315.7966	1
315.9085	1
316.1981	1
316.8829	1
317.1605	4
318.1691	2
318.2697	1
318.762	1
318.9582	1
319.1686	3
319.2997	1
319.9984	1
320.1876	2
320.3031	1
320.4965	1
321.1613	3
321.4207	1
321.8233	1
322.2394	2
323.2093	2
323.3341	1
324.3021	1
324.8666	1
325.1723	4
325.2737	1
325.744	1
325.9334	1
326.225	2
326.5719	1
327.0878	3
327.2772	4
328.0088	2
328.0961	1
328.397	1
329.1877	5
329.571	1
330.2071	2
330.8546	1
331.089	3
331.1983	1
331.4333	1
331.6435	1
331.9027	1
332.2557	3
332.4673	1
333.179	5
334.0209	2
334.1111	1
334.2553	1
334.3882	2
335.1944	2
335.3662	3
336.0705	2
336.2296	2
336.3347	1
336.6663	2
336.819	1
337.2131	3
337.3445	1
337.5604	1
337.8658	1
337.9859	2
338.2849	1
338.9768	1
339.2013	2
339.9374	1
340.1527	2
340.606	1
340.9343	1
341.1148	2
341.3472	2
341.6422	1
342.188	2
342.6842	2
342.874	1
343.1584	4
343.334	2
345.2545	4
345.4622	1
345.7331	1
346.162	1
346.6734	1
346.8832	2
346.9736	1
347.1024	2
347.2346	3
347.4922	1
348.2015	2
348.41	1
348.5693	1
348.7145	1
348.8525	1
349.0098	1
349.2888	3
350.2787	3
350.5143	1
351.2951	4
351.545	1
352.0839	1
352.2996	3
352.7325	1
353.1397	2
353.3099	1
353.5164	1
354.1979	3
354.3852	1
354.6416	1
355.158	1
355.2726	3
355.4044	2
356.2336	1
357.2274	2
357.4226	1
357.8102	1
358.0931	1
358.2848	2
359.0694	1
359.2048	1
359.3695	2
360.2355	1
360.3424	2
361.3347	2
361.6997	1
362.1396	3
362.3494	1
362.5163	1
363.0361	1
363.2343	1
363.3869	2
364.0659	1
364.2278	2
364.3514	2
365.1421	2
365.3005	3
365.4425	2
365.5868	1
366.5821	1
366.7797	1
366.9005	1
367.1364	1
367.2358	1
367.7653	1
368.994	1
369.2094	2
369.4141	1
370.0318	1
370.5444	1
371.17	1
371.3798	1
372.1619	1
372.425	1
372.5139	1
372.7215	1
373.1966	1
373.39	1
373.5628	1
373.7228	1
373.821	2
374.2079	2
374.3203	2
374.5685	1
374.7108	1
375.351	1
375.5936	1
375.7466	1
376.2268	5
376.337	3
376.4978	1
377.1379	1
377.3387	2
377.773	1
378.159	1
378.9338	1
379.1047	1
379.3682	2
380.2536	3
381.1126	1
382.0474	1
383.1945	2
383.8636	1
384.0254	2
384.5392	1
386.0296	1
386.2292	1
386.7503	1
387.1552	1
388.1598	1
388.383	1
388.6604	1
388.967	1
389.238	2
390.2264	4
390.3812	2
391.0901	1
391.2578	2
392.0752	1
392.2207	1
392.7401	2
394.0957	1
394.2819	1
394.5595	1
394.7165	1
395.1046	1
395.2452	2
395.4251	1
397.2522	2
397.6633	1
399.3096	1
399.4424	1
400.3684	1
401.054	1
401.1768	1
401.3303	1
401.4267	1
402.2416	1
403.3015	2
403.3758	1
404.1244	1
405.181	1
406.8258	1
407.003	1
407.1009	1
408.1886	2
409.3681	1
410.2976	2
410.3997	1
410.7863	1
411.4813	1
411.6133	1
412.2448	1
412.4353	2
412.7271	1
413.2416	3
413.3829	2
413.5064	1
414.148	1
414.2393	1
414.467	1
414.5891	1
414.7946	2
415.1223	1
415.2386	1
415.3542	3
415.4785	1
415.7932	1
415.9753	1
416.3193	1
416.9832	1
417.2424	1
418.1577	1
418.3326	3
418.951	1
419.0638	1
419.2445	1
419.4287	4
420.4285	1
421.1191	1
421.3684	1
421.5041	1
421.7112	1
422.3491	1
423.3878	1
423.5906	1
424.3972	1
424.5258	2
425.3532	2
425.8988	1
426.1407	1
426.4846	1
427.1631	1
427.4464	3
427.8446	1
428.3113	3
428.9772	2
429.2484	4
429.4511	4
429.8101	1
430.2776	1
430.8793	1
431.2013	3
431.3954	1
432.1593	2
432.3742	2
432.512	1
432.7333	1
432.9825	1
433.318	3
433.4094	2
433.6921	1
434.921	1
436.2986	1
437.3499	1
437.5899	1
438.9378	1
439.4722	2
440.536	1
440.7996	1
441.1876	1
441.3284	1
441.4634	2
441.9414	1
442.188	1
442.313	1
443.1041	1
443.2649	1
443.3907	1
443.575	2
443.728	1
444.0432	1
444.3526	11
444.6842	1
444.9565	2
445.3683	9
445.7271	2
445.9322	2
446.3347	23
446.5055	11
446.8329	1
447.0352	2
447.3684	1
447.5264	1
447.8423	1
448.222	2
448.375	1
448.8047	1
449.0321	1
449.1443	1
449.3553	1
449.4518	1
449.9151	1
450.2519	1
450.5852	1
450.8884	2
451.2574	2
451.3854	1
452.082	3
452.2271	3
452.348	2
452.6799	1
453.074	1
453.4309	2
453.6018	2
453.82	1
454.0224	1
454.31	1
454.579	2
454.8258	1
454.9631	1
455.084	1
455.3201	2
455.4446	5
455.9132	4
456.1943	7
456.4869	11
456.7517	11
456.9434	10
457.4271	9
457.6575	4
457.8643	6
458.0718	5
458.3036	5
458.5376	5
458.7781	2
458.8675	1
459.0836	1
459.1967	1
459.4007	3
459.5016	1
459.6526	1
460.2623	1
460.9478	1
461.2384	2
461.5332	1
461.9666	1
462.1587	1
462.2993	2
462.45	1
462.6435	1
462.7491	1
462.8741	1
463.0383	2
463.2225	1
464.0944	1
464.6664	1
464.8071	1
466.996	1
467.1125	1
467.8274	1
468.2967	1
468.5003	2
468.7332	1
469.0003	1
469.1075	2
469.3604	1
469.5083	1
470.222	1
470.3398	1
470.5435	2
470.7985	2
470.9907	1
471.1622	1
472.011	1
472.3025	1
472.897	1
473.4165	2
473.5659	1
473.8982	2
474.3248	2
474.4878	3
474.8087	1
475.2711	1
475.8042	1
476.3846	3
476.5941	1
477.4861	1
477.7685	2
478.1824	1
478.4104	1
478.5648	1
478.8129	1
479.0903	1
479.2497	1
480.227	1
480.9098	1
481.0929	1
481.2595	2
481.6964	1
482.4808	1
482.9527	1
483.4648	1
483.5606	1
483.851	1
484.2915	1
484.4309	1
485.3021	1
485.7441	1
486.0066	1
486.3678	3
486.631	1
487.3256	1
487.8879	2
488.0109	1
488.1282	1
488.2613	1
488.4144	2
488.5453	1
489.3976	1
489.5506	1
489.7937	1
490.2635	1
490.4694	1
490.5716	1
490.7075	1
491.2781	1
491.4919	2
491.6606	2
492.4043	77
492.8263	4
493.0158	2
493.2146	2
493.3826	1
493.5464	1
493.8468	1
494.0678	1
494.3589	2
494.64	1
494.8681	1
495.1742	1
495.715	1
496.1084	1
496.8995	1
497.21	1
497.3902	2
498.5463	1
499.2653	2
499.4377	2
500.3743	9
500.7342	1
501.5219	1
501.8926	1
502.5803	2
503.3481	1
504.1626	1
504.2477	1
505.2125	1
505.443	8
505.5482	2
505.6964	1
506.5617	1
506.7349	2
507.2303	1
507.6998	1
508.1451	1
509.0206	1
509.5969	1
510.0852	2
510.2964	5
510.4396	3
510.6802	1
511.4606	1
511.7291	1
512.3807	2
512.5597	1
513.4161	3
513.9518	1
514.6565	1
515.0045	2
515.3196	1
515.9134	1
516.0298	1
517.3353	1
517.6411	1
517.9833	1
518.4056	1
518.7136	1
518.9595	1
519.379	1
520.5174	1
520.6217	1
520.9734	1
522.059	1
522.4193	1
522.6508	1
523.1791	1
523.7173	1
524.134	1
524.3813	1
525.3293	1
525.5444	1
526.3931	1
526.5525	1
526.8978	1
527.1316	1
527.3232	2
527.4304	1
527.6671	1
528.0504	1
528.3871	9
528.6052	3
528.8661	1
529.2444	2
530.1854	1
530.3678	1
530.4808	1
530.8405	1
531.4047	1
531.5685	1
531.9597	1
532.7513	1
533.2692	2
533.5116	1
533.7054	1
534.2061	1
534.43	2
534.7339	1
535.048	1
535.2862	1
535.465	1
535.6639	1
535.8033	1
536.2111	1
536.6081	2
536.6954	1
536.7977	1
536.9908	1
537.2805	3
537.6182	1
537.7298	1
537.9094	1
538.0367	3
538.2284	1
538.3572	2
538.5661	1
538.8301	2
539.1434	2
539.3423	2
539.592	1
539.7623	1
540.1158	1
540.4327	3
540.7025	1
541.0416	1
541.5396	3
541.7986	1
541.9203	1
542.155	1
542.8291	1
543.2634	1
543.6163	1
543.8467	2
543.9548	1
544.2167	2
544.3419	1
544.4514	1
544.7169	1
544.8629	2
544.9781	1
545.1649	1
545.2544	1
545.4576	1
545.8627	1
545.973	1
546.0638	1
546.2142	1
546.8647	2
547.111	3
547.4474	3
547.8325	1
547.942	2
548.2698	2
548.4488	3
548.5805	3
548.947	1
549.0493	2
549.3765	2
549.6105	2
549.7523	1
550.3414	2
550.436	1
550.5527	2
551.3724	6
551.6058	2
551.794	2
552.011	1
552.1362	3
552.2358	1
552.3782	1
553.0176	1
553.4587	2
553.6635	1
553.9377	2
554.0164	1
554.3143	3
554.6	4
554.8521	6
555.147	7
555.4521	9
555.6053	7
555.9261	2
556.0801	2
556.2792	7
556.6	7
556.8263	6
556.9258	5
557.0454	5
557.2746	4
557.5023	5
557.9528	6
558.3417	4
558.8466	6
559.35	8
559.6116	1
559.8845	8
560.6517	6
560.7975	6
561.1604	6
561.6055	7
562.0263	11
562.6836	16
562.9008	12
563.7046	15
564.4391	14
566.2091	180
567.3389	20
567.9335	11
568.4559	15
568.7103	10
569.4379	20
570.0225	7
570.5657	8
570.986	7
571.3098	10
572.2405	10
573.056	10
573.495	11
573.8474	14
574.2384	8
574.4421	8
574.6459	10
574.826	12
575.2242	9
575.7612	11
576.1894	10
576.8422	14
577.7952	19
584.5116	999
585.0935	377
585.8527	174
586.6163	95
587.2869	53
588.0612	33
588.6225	21
589.8452	13
590.1948	9
590.7797	7
590.9678	4
591.188	5
591.8016	4
592.29	5
592.5052	2
592.6912	3
592.9529	3
593.4013	2

NAME: 4-Ketoalloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 578.38
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C#CC(C(C)(C)2)=C(C)C(=O)C(O)C2)C)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
INCHIKEY: InChIKey=MMOXINAUTUSUTD-RREWOKSTSA-N
COLLISIONENERGY: 3
FORMULA: C40H50O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000137; CHEMSPIDER 17220896; PUBCHEM 16061219;
Comment: PrecursorMz=578.38, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1215
3.1729	1
13.9788	1
14.9861	1
22.9485	1
25.9706	2
26.9743	9
27.9816	1
28.9793	9
30.9596	2
36.96	1
37.965	3
38.9706	20
39.9824	2
40.9879	42
42.9806	31
43.9786	1
44.9817	1
48.9658	1
49.9686	8
50.969	17
51.979	6
52.9845	25
54.0015	1
54.9967	43
55.9942	1
57.006	25
58.992	5
60.96	1
61.9521	5
62.9661	15
63.9711	4
64.9825	20
65.9862	3
66.9972	27
67.998	1
68.9973	34
69.9809	1
70.9869	12
72.9597	1
73.9539	6
74.9583	8
75.9601	6
76.9727	75
77.3463	1
77.9767	14
78.2068	1
78.986	46
79.9978	3
80.9995	47
81.9886	1
82.997	20
83.97	1
84.9946	32
85.9302	4
86.9563	8
87.9803	3
88.967	18
89.2301	1
89.9676	6
90.9838	147
91.9903	9
93.0058	55
94.0072	3
95.0173	25
96.9928	5
97.9636	3
98.6135	1
98.8024	1
98.9697	3
99.9704	1
100.9774	6
101.9727	15
102.9886	32
103.2836	1
103.5153	1
103.9933	12
104.6515	1
105.0055	135
105.618	1
106.0046	8
107.0179	41
107.9958	2
109.0223	20
109.9575	2
110.99	4
111.9781	1
112.3863	1
112.9691	5
113.2642	1
113.5669	1
113.9755	4
114.1154	1
114.3496	1
114.5402	1
114.9665	112
115.2378	1
115.3829	1
115.537	1
115.9773	33
116.4472	1
116.9815	59
117.9853	10
118.995	119
119.2889	1
119.4177	1
119.9844	5
121.0034	27
121.9496	3
122.4344	1
122.981	8
123.9998	2
124.9589	4
125.4501	1
125.9539	9
126.1876	1
126.4085	1
126.9567	45
127.2687	1
127.5015	1
127.955	136
128.9655	123
129.1897	1
129.9702	35
130.98	64
131.4471	1
131.98	12
132.4808	1
132.9774	45
133.534	1
133.7933	1
133.9818	4
134.4349	1
134.971	15
135.4462	1
135.9801	2
136.9598	7
137.942	3
138.9435	26
139.3586	1
139.9664	7
140.1742	2
140.3741	2
140.9583	114
141.48	1
141.9736	82
142.2225	1
142.344	1
142.5444	1
142.9821	118
143.2635	1
143.4417	1
143.9817	30
144.4016	1
144.9936	55
145.3197	1
145.9518	7
146.2914	1
146.3923	1
147.0065	26
147.2369	1
147.3709	1
147.999	2
149.0108	12
149.9542	6
150.2395	1
150.5011	1
150.9707	22
151.4272	2
151.9728	71
152.9798	78
153.3834	1
153.9851	33
154.2336	1
154.4715	1
155.0026	111
155.397	1
155.6298	1
156.019	53
156.6068	1
157.031	96
157.4754	1
158.0272	18
158.538	1
159.0376	31
160.0369	6
160.2132	1
161.0336	11
161.4326	1
162.0411	3
162.5476	1
163.006	12
163.2336	1
163.5014	2
163.6816	1
164.0179	10
164.2919	3
164.4547	2
165.0191	166
165.3644	1
165.577	1
166.0292	42
166.3285	1
166.5218	1
167.0394	90
167.2664	1
167.4645	1
168.0484	29
168.2728	1
168.4651	1
169.0601	84
169.4755	1
170.0655	29
170.4202	1
170.5899	1
171.0676	59
171.2931	1
171.6488	1
172.057	11
172.5413	1
173.072	27
173.4894	1
174.036	4
175.0457	9
175.2664	1
175.4912	1
175.6622	1
176.0163	19
176.2493	1
177.0294	14
177.5854	3
178.0196	92
179.0226	122
179.5341	1
180.0438	46
180.2849	2
181.0441	98
181.2887	1
181.5279	1
182.0477	31
182.2729	1
183.0588	64
183.46	2
184.0556	15
185.0584	21
185.6173	1
185.7854	1
186.0544	7
186.6205	1
187.0246	14
188.0238	8
188.2926	1
189.006	54
189.3618	1
190.0071	24
191.017	74
191.4045	1
191.5548	2
191.6357	1
192.0281	56
192.4805	1
193.0364	107
193.5217	1
194.0385	48
195.0398	83
195.4187	1
195.7083	1
196.0512	24
196.5742	1
196.7487	1
197.0618	44
197.4827	1
198.047	10
198.3657	1
198.677	1
199.0621	15
199.3981	1
200.0026	7
200.4003	2
201.0427	12
201.2443	2
201.4542	1
202.0088	57
202.4999	2
203.0226	62
203.4462	1
204.0301	23
204.3279	1
204.6162	1
205.0381	60
205.2949	1
205.5457	1
205.6594	1
206.0527	43
207.0515	86
207.4149	1
208.0555	35
208.5659	1
209.0648	64
209.4437	1
210.0616	16
211.0547	21
211.3996	1
211.8002	1
212.0744	6
212.5267	1
213.0389	20
213.303	1
213.5045	1
213.6991	1
214.0554	5
215.0243	68
215.5735	2
216.0445	29
216.2807	2
216.459	2
217.0548	58
217.4303	1
218.0566	23
218.3695	2
219.0672	68
219.3637	1
220.0685	29
220.4838	1
221.0889	63
221.4768	1
221.7101	1
222.1077	18
223.1049	34
223.3563	1
224.0865	15
224.4797	1
224.6767	1
225.0983	19
225.7143	2
226.0662	27
226.5047	2
227.0719	25
227.4635	2
228.0697	27
228.314	1
228.4428	1
229.0797	53
229.464	1
229.5844	1
230.0998	26
230.383	1
231.0947	59
232.108	25
232.3935	1
233.1071	53
233.3762	1
233.5712	1
233.6923	1
234.1136	18
234.355	2
234.5176	1
235.1073	35
235.5689	1
235.7316	1
236.1207	14
236.5161	1
237.1269	27
237.5931	1
237.7296	1
238.0981	7
239.0801	36
239.7325	2
240.0812	11
240.4799	2
241.075	32
241.4482	1
241.657	1
242.092	19
243.0886	44
243.5142	1
244.0974	20
244.5432	1
245.1058	53
245.6698	1
246.1048	20
246.3494	2
247.1153	45
247.6053	2
248.1087	12
248.4418	1
248.6226	1
249.1247	28
249.4329	1
249.6757	1
250.091	8
250.3819	1
250.6922	1
251.1223	16
251.6702	2
252.0816	18
252.4165	1
253.0774	29
254.102	10
254.3138	1
254.4866	1
254.7131	1
255.104	31
255.7048	1
256.104	21
256.4357	1
257.1047	33
257.4616	1
257.6846	2
258.1203	17
258.5861	1
259.1209	36
259.4822	1
259.6517	1
260.1281	10
261.1314	27
261.5278	2
262.1336	7
262.387	2
262.5797	1
262.7836	1
263.1152	20
263.3931	2
263.5307	2
264.1257	8
265.0869	22
265.4593	1
266.0818	12
266.5291	1
267.1107	29
267.3987	1
267.6637	1
268.1202	12
268.5111	1
269.1217	31
269.4574	1
269.64	1
270.1423	11
270.786	2
271.1387	30
271.5685	1
272.1193	12
272.4637	1
273.138	22
273.4804	1
273.7241	1
274.1221	8
274.5683	1
274.7109	1
275.153	14
275.4313	1
275.7384	2
276.1134	14
277.1147	19
278.1324	7
278.4866	1
279.1125	21
279.4353	1
279.562	1
279.7336	1
280.1405	12
281.1281	31
281.5786	2
281.6662	1
282.1216	14
282.4993	1
282.6598	1
282.7853	1
283.1385	25
283.4911	1
283.714	1
284.1192	8
284.5286	1
284.7881	1
285.1239	21
285.6162	1
285.7621	1
286.1381	6
286.7645	1
287.1433	15
287.5194	1
287.7327	1
288.1573	6
289.1118	21
289.5378	1
290.1233	7
290.3603	2
290.4984	1
290.6884	1
291.1345	13
291.389	1
291.657	1
292.1409	8
292.4061	1
292.6285	1
293.1393	21
294.1609	9
294.4669	1
294.688	1
295.1365	25
295.5128	1
295.7227	1
296.1432	7
296.7043	1
297.1481	23
297.5849	1
298.1272	7
298.4152	1
299.1388	14
299.5779	1
300.1049	7
300.4085	1
300.5428	1
300.7002	1
301.1381	13
301.4368	1
301.6273	1
302.1096	8
302.3789	1
303.1144	13
303.4006	1
303.6566	1
304.106	7
304.3282	1
305.0999	13
306.0821	7
307.1433	20
307.5016	1
308.1083	7
308.3899	1
308.587	1
309.1221	16
309.7368	1
310.1347	7
310.5573	1
310.7678	1
311.1447	12
311.6117	1
312.1267	5
312.498	1
313.1223	13
313.6169	1
314.118	5
314.6065	1
315.1324	11
315.5589	1
316.0982	8
317.1179	14
317.481	1
317.596	1
318.1137	5
318.295	2
318.4368	1
318.6597	1
319.1493	16
319.6537	1
320.1596	7
320.2845	3
321.1533	12
321.4617	1
322.1499	5
322.692	1
323.1665	10
323.9008	2
324.1585	5
324.5674	1
325.1783	10
325.749	1
326.1368	4
326.5501	1
327.1492	7
327.5619	1
328.1731	4
328.4904	1
329.1562	13
329.5464	2
330.1606	5
330.3331	3
330.5898	1
331.1582	13
331.6574	1
332.2019	4
332.3985	1
332.581	1
332.8221	1
333.1885	16
333.504	1
334.1715	8
334.6157	1
334.7895	1
335.1977	10
335.546	1
335.796	1
336.0722	3
336.2326	3
336.3611	1
336.7504	1
337.1871	7
337.6188	1
337.8661	1
338.1997	3
338.3615	1
338.5516	1
339.1432	7
339.387	1
339.4881	1
339.691	1
340.1646	3
340.3845	1
340.7585	1
341.1897	6
342.2086	3
342.7284	1
343.1888	11
343.481	1
343.72	1
344.172	3
345.1992	11
345.7532	1
346.2047	8
346.3858	3
346.6958	1
347.1862	14
347.5493	1
347.688	1
348.1998	5
349.2177	9
349.4818	1
350.1735	4
351.1847	7
351.4134	1
351.5119	1
352.1649	4
352.4475	1
352.6501	1
352.8512	1
353.1941	4
353.9308	1
354.1823	2
354.3871	1
355.204	4
355.8262	1
355.9474	1
356.1714	2
356.3308	1
356.7362	1
356.9006	1
357.2338	8
358.246	4
358.4147	2
358.5849	1
358.7749	1
359.2393	14
359.8321	1
360.2504	7
360.5227	1
361.233	12
361.7226	1
361.925	1
362.2243	3
362.5837	1
362.7663	1
363.2178	5
364.244	2
364.4691	1
364.6807	1
364.8294	1
365.223	4
365.5033	1
365.7624	1
366.1907	2
367.2067	4
367.6203	1
368.0381	1
368.1591	1
368.3419	1
369.2144	5
369.7131	1
370.2096	2
370.3775	1
370.5171	1
371.2191	9
371.8178	1
372.194	4
372.4668	1
372.8233	1
373.2293	9
373.517	1
373.7197	1
374.2307	6
374.824	1
375.2329	6
375.6821	2
376.2411	3
376.47	1
376.8817	1
377.2276	5
377.8725	1
378.2247	2
378.7946	1
379.2291	4
380.2088	2
380.4655	1
381.2298	4
381.4276	1
381.68	1
381.9871	1
382.2962	1
382.7487	1
382.9699	1
383.2231	4
383.4203	2
383.6898	1
383.9927	1
384.1736	2
384.3573	2
384.5317	1
385.2276	7
386.2088	4
386.4004	1
386.4954	1
386.6068	1
387.217	7
387.5654	1
387.7223	1
387.867	1
388.2034	3
388.7669	1
389.2076	4
389.412	1
389.9777	1
390.2844	3
390.4079	2
391.22	4
391.6828	1
392.1528	1
392.4446	1
392.5526	1
392.7918	1
393.2548	4
393.6077	1
393.8108	1
394.0992	1
394.2192	1
394.3569	1
394.5167	1
394.8171	1
395.2483	4
395.5125	1
396.1858	1
396.357	2
396.5509	1
396.823	1
397.2279	3
397.4553	1
397.878	1
398.3711	4
398.715	1
399.2365	5
399.6728	1
399.8242	1
400.2505	3
400.7423	1
401.2733	5
401.7054	1
402.1724	2
402.4809	1
403.2358	5
403.4647	1
404.192	1
404.4344	1
405.2735	5
405.3915	2
406.1076	1
406.3678	1
406.5556	1
407.2417	3
407.5379	1
407.9193	1
408.2857	2
408.4526	1
409.251	3
409.8108	1
410.1965	2
410.3542	1
411.2501	4
411.5264	1
412.2085	2
412.5567	1
412.8601	1
413.2452	5
413.4265	2
413.7093	1
414.2849	3
414.4285	2
414.7036	1
415.2672	6
415.3908	3
415.9325	1
416.3127	2
416.6803	1
416.8068	1
417.249	4
417.4146	3
417.5724	1
418.2237	1
418.373	1
418.6695	1
419.2917	3
419.559	1
419.8207	1
420.1613	1
420.3768	1
420.6299	1
420.8362	1
421.0147	1
421.3091	2
421.5104	1
421.7636	1
421.9592	1
422.1725	1
422.3767	2
422.6498	1
423.2722	4
423.7289	1
423.8833	1
424.3143	2
424.7303	1
424.917	1
425.3096	5
425.7619	1
426.3519	2
426.9455	1
427.3211	5
427.6804	1
428.2755	1
428.5226	1
428.6909	1
429.2434	4
429.4764	1
429.7789	1
430.2648	1
430.8046	1
431.2876	4
431.8566	1
432.2452	1
432.6928	1
433.2675	4
433.6313	1
434.1585	1
434.3156	2
434.3951	1
434.7945	2
435.2151	2
435.4845	2
435.6209	1
435.8568	1
436.2385	2
436.4836	1
436.7359	1
436.9925	1
437.3358	2
437.5732	1
437.7885	1
438.2577	3
438.5697	1
439.0737	2
439.3147	4
439.5372	1
440.1749	2
440.3974	1
441.316	2
441.6928	1
442.2638	2
442.7175	1
442.8263	1
443.2799	4
443.5879	1
443.9591	1
444.2187	1
444.3943	1
444.5608	1
444.8773	1
445.2834	6
445.5721	1
445.8986	2
446.1227	1
446.3852	2
447.2651	5
447.4266	2
447.6912	1
447.9473	1
448.35	2
448.4581	2
448.7327	1
449.2464	3
449.4969	1
449.7822	1
450.2753	2
450.4603	1
450.5507	1
450.74	1
451.2153	4
451.5846	1
451.7597	2
452.033	1
452.287	1
452.4771	1
452.6827	1
453.0279	2
453.3375	3
453.5788	1
454.2087	1
454.7874	1
455.2473	2
455.5085	4
455.7904	2
456.2446	4
456.6106	3
457.2947	5
457.6102	1
457.9448	1
458.2374	3
458.3514	2
458.4902	2
458.575	1
458.8306	1
459.3391	3
459.7819	1
460.0932	1
460.4109	2
460.6654	1
460.7926	1
461.3243	3
462.2413	3
462.5221	1
462.6103	1
462.8143	1
462.9259	1
463.3553	4
463.7044	1
463.9277	1
464.3244	5
464.4815	4
464.9138	1
465.0226	1
465.3512	3
465.6199	1
466.2941	2
466.56	1
466.7592	1
467.109	1
467.3814	1
467.7861	1
468.3728	1
468.5656	1
468.7491	1
469.0592	2
469.4497	2
469.8729	1
470.1916	2
470.3545	2
470.5366	1
470.6767	1
470.8325	1
471.3305	9
471.5425	4
471.6776	2
471.8192	2
471.9231	1
472.3307	3
472.6644	1
472.8245	1
472.9767	2
473.4008	8
473.5374	4
473.7082	1
473.9935	1
474.1963	3
474.3827	2
474.6424	1
474.8502	1
475.3725	6
475.5576	2
475.8401	1
476.1511	2
476.3838	1
476.8641	1
477.3232	6
477.6684	1
478.0727	2
478.4093	4
478.9787	2
479.3603	2
479.7632	1
479.9767	1
480.2615	1
480.6437	1
481.2489	2
481.4866	1
481.7821	1
482.0768	1
482.2876	1
482.3922	1
482.5097	1
482.7661	1
482.9163	1
483.3549	3
483.6354	2
483.8896	1
484.3418	3
484.7299	1
485.0247	1
485.4213	3
485.6129	2
486.3443	19
486.8106	2
486.9117	1
487.2646	3
487.4574	3
487.769	1
488.0208	2
488.356	2
488.7018	2
489.3528	5
489.7278	1
489.9833	1
490.369	2
490.4672	1
491.3517	9
491.6236	2
491.9225	2
492.3338	2
492.7815	1
493.3545	7
493.7345	1
493.9573	1
494.3168	2
494.5972	1
495.0891	2
495.3667	1
495.7881	1
495.9675	1
496.1783	1
496.6211	1
497.3066	3
497.5573	1
497.7473	1
497.9652	1
498.203	1
498.3839	1
498.5782	1
498.7192	1
498.8943	1
499.135	2
499.4355	3
499.7367	1
499.9254	1
500.1796	2
500.4146	2
500.8504	1
501.3738	3
501.7242	2
501.9485	3
502.3829	2
502.8637	2
502.9983	3
503.338	6
503.7205	3
504.4192	3
504.7497	2
505.3231	4
505.6536	2
505.8296	2
506.0283	1
506.3902	2
507.3341	6
507.9033	1
508.2025	2
508.5061	2
508.6849	1
508.8651	1
509.1074	2
509.2257	1
509.4309	2
509.6353	2
510.0643	2
510.2652	1
510.4662	1
510.7191	1
511.0804	1
511.2044	1
511.3376	1
511.5657	1
511.7923	1
512.011	1
512.1856	1
512.3275	1
512.5128	1
512.7821	1
513.0786	1
513.376	2
513.5808	1
513.9847	2
514.2428	1
514.5052	2
514.7093	1
514.8345	1
515.2206	2
515.4794	2
515.6544	2
515.9033	1
516.3791	2
516.6934	1
516.8655	2
517.3207	6
517.5312	4
517.6799	1
517.8655	1
518.3997	4
518.6187	2
518.724	1
518.8648	1
519.3954	14
519.7347	2
520.227	3
520.4518	2
520.6702	1
520.868	1
521.3211	4
521.8604	2
522.2836	4
522.5447	2
522.8066	1
522.9958	2
523.2028	2
523.3473	1
523.5138	1
523.6176	1
523.8652	1
524.1883	1
524.4238	1
524.6159	1
524.9297	1
525.3737	1
525.6818	1
525.886	2
525.9942	1
526.2141	2
526.4069	1
526.5336	1
526.6973	1
527.0837	2
527.4587	3
527.722	1
527.9334	1
528.2892	1
528.4778	1
528.6301	1
528.887	2
529.344	4
529.7603	1
529.9098	1
530.2571	2
530.8465	2
531.4416	5
531.6594	2
531.9498	2
532.4175	8
533.3785	8
533.6113	5
533.9452	3
534.3781	8
534.9177	3
535.3862	7
537.2053	5
538.0826	4
538.4578	4
538.6345	4
539.1194	5
539.504	5
539.9398	5
540.622	6
541.9973	5
542.4994	6
542.8655	3
543.4332	7
543.9055	4
544.1398	4
544.7168	6
545.4334	50
545.8138	5
546.1529	3
546.5839	2
547.3319	6
547.7316	2
548.4333	7
548.7861	3
549.4373	8
549.8234	2
550.4854	12
550.915	3
554.1483	12
560.4961	168
561.4858	75
563.4432	763
564.426	25
564.8875	11
565.6299	9
567.7349	10
578.4086	999
579.8133	128
580.7889	56
581.8551	24
582.8815	13
584.0992	8

NAME: 7,8,7',8'-Tetradehydroastaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 592.36
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C=CC=C(C#CC(C(C)(C)2)=C(C)C(=O)C(O)C2)C)C)=C(C=CC=C(C#CC(C(C)(C)1)=C(C)C(=O)C(O)C1)C)C
INCHI: InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
INCHIKEY: InChIKey=NNUVZGQKBVLNIO-JKISVVIKSA-N
COLLISIONENERGY: 3
FORMULA: C40H48O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000138; CHEMSPIDER 10189509;
Comment: PrecursorMz=592.36, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1801
3.6454	1
14.9692	7
22.437	1
22.9193	8
23.9378	1
24.941	1
25.9425	11
26.9444	53
27.1654	1
27.9568	4
28.9467	43
29.9194	3
30.9207	10
35.9155	1
36.7132	1
36.9231	12
37.9209	24
38.1279	1
38.9271	154
39.9308	12
40.6816	1
40.9402	201
41.934	6
42.9263	217
43.9241	4
44.0326	1
44.925	9
47.7876	1
47.8938	1
48.9227	6
49.0845	1
49.9121	63
50.2009	1
50.9195	135
51.9264	40
52.9285	136
53.9378	6
54.9369	173
55.9401	3
56.9431	61
57.6099	1
57.9089	3
58.9413	11
59.9385	1
60.1161	1
60.9186	19
61.0703	1
61.917	60
62.1505	1
62.9185	149
63.1995	1
63.4629	1
63.6857	2
63.9198	31
64.1008	1
64.4204	1
64.5437	1
64.9242	132
65.1009	1
65.927	20
66.7292	1
66.9367	105
67.9378	5
68.2862	1
68.4286	1
68.9352	131
69.7828	1
69.9334	5
70.9278	51
71.4263	1
71.8092	1
71.9274	1
72.0189	1
72.6737	1
72.8927	5
73.2787	1
73.9013	61
74.8994	62
75.093	1
75.4274	1
75.9094	32
76.4521	2
76.9092	304
77.1978	3
77.3687	1
77.4713	1
77.6536	2
77.9168	63
78.3121	1
78.4351	2
78.6339	1
78.9222	162
79.4147	1
79.914	10
80.9313	186
81.305	2
81.9258	9
82.3574	1
82.9118	78
83.1377	1
83.889	2
84.0308	1
84.4234	1
84.5859	1
84.9224	81
85.5898	1
85.8953	28
86.1786	1
86.8984	45
87.8969	17
88.0723	2
88.3766	2
88.5134	2
88.8972	76
89.2259	3
89.3672	2
89.5469	2
89.9024	27
90.0708	4
90.3155	4
90.4572	1
90.9168	392
91.3878	1
91.5311	1
91.9268	31
92.2205	1
92.4831	1
92.9264	139
93.9196	10
94.3353	1
94.9426	50
95.9449	3
96.4113	2
96.9202	14
97.0993	1
97.4576	1
97.8808	18
98.9136	10
99.8887	5
100.2978	1
100.4937	1
100.912	23
101.2019	2
101.4182	1
101.5126	1
101.9242	45
102.4614	1
102.5717	1
102.9265	92
103.333	1
103.6424	1
103.9351	29
104.4549	1
104.9362	293
105.2629	2
105.4651	1
105.9441	16
106.1131	1
106.2778	1
106.4374	1
106.9527	77
107.2199	1
107.2844	1
107.4267	2
107.9426	10
108.264	2
108.9478	40
109.4894	1
109.9155	9
110.9139	20
111.3976	1
111.6891	1
111.8911	3
112.221	1
112.3737	1
112.5791	2
112.6688	1
112.9151	21
113.2615	4
113.4278	2
113.8783	15
114.3267	4
114.9088	293
115.1707	2
115.3822	2
115.9096	88
116.1591	2
116.3338	3
116.5111	4
116.9216	158
117.1567	2
117.458	2
117.9223	23
118.1834	1
118.351	2
118.489	1
118.5828	1
118.9251	182
119.2915	2
119.429	1
119.8921	11
120.1109	1
120.391	2
120.5706	2
120.914	48
121.1802	1
121.9006	12
122.9002	22
123.5835	1
123.8998	13
124.1387	1
124.2157	1
124.6081	2
124.9016	27
125.2094	1
125.2917	1
125.4499	2
125.5913	1
125.8962	31
126.1999	1
126.3901	2
126.8882	137
127.1014	4
127.4485	6
127.8927	337
128.1913	3
128.3364	2
128.8919	247
129.2958	1
129.5142	2
129.9034	79
130.1559	1
130.2687	2
130.4495	1
130.9052	132
131.1488	1
131.3245	3
131.4519	1
131.9141	37
132.3908	3
132.5721	1
132.9065	60
133.1586	3
133.3197	1
133.4638	3
133.9015	16
134.085	1
134.4437	2
134.9088	50
135.8778	12
136.113	1
136.2655	1
136.4587	2
136.8765	19
137.3892	1
137.8832	10
138.0551	3
138.1757	1
138.4084	2
138.889	87
139.207	1
139.265	1
139.461	1
139.8802	19
140.4046	6
140.8936	262
141.2711	1
141.4556	1
141.8988	163
142.3528	3
142.5289	2
142.9038	213
143.2874	3
143.3927	2
143.9085	59
144.1485	2
144.4709	2
144.9102	93
145.1572	1
145.4447	3
145.8832	16
146.1377	1
146.9062	36
147.2735	1
147.9171	9
148.1228	1
148.4079	1
148.8823	29
149.1169	2
149.2255	1
149.3735	1
149.5129	2
149.8957	25
150.1325	2
150.4061	4
150.8854	61
151.1312	6
151.3469	2
151.8935	189
152.1602	5
152.9011	191
153.4478	3
153.9037	79
154.191	1
154.2955	1
154.9126	214
155.1767	2
155.3798	2
155.5367	1
155.9217	108
156.4363	3
156.9276	152
157.2802	2
157.4541	4
157.9332	36
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477.9438	8
478.1871	7
478.4002	4
478.5464	2
478.7451	1
478.8639	1
478.9985	1
479.2088	3
479.3859	3
479.576	2
479.8662	1
480.0404	2
480.2586	1
480.4602	2
480.6187	2
480.7922	1
481.1731	3
481.3935	2
481.6383	1
481.886	2
482.0452	1
482.257	1
482.4262	2
482.5428	2
482.8489	3
483.0384	3
483.2098	5
483.361	2
483.5015	2
483.652	2
483.894	3
484.1187	3
484.275	2
484.5948	3
484.803	3
485.1819	13
485.64	4
485.9037	1
486.0139	1
486.3042	4
486.4749	2
486.5715	1
486.681	1
486.8849	4
487.2552	9
487.382	3
487.6413	1
487.8884	2
488.2847	5
488.6147	2
488.7458	2
488.9353	2
489.1061	12
489.3071	9
489.4707	3
489.6847	2
489.9326	2
490.308	6
490.3916	2
490.5004	1
490.6373	1
490.8989	2
491.0618	5
491.2909	4
491.5083	1
491.7176	1
492.1284	5
492.2622	3
492.4262	1
492.6298	1
492.9247	3
493.2384	5
493.3406	2
493.4629	2
493.5837	1
493.7903	2
494.1823	2
495.0285	2
495.176	2
495.2969	2
495.9646	1
496.2769	1
496.6022	1
496.7785	2
496.8663	1
497.2376	3
498.0033	3
498.1754	1
498.3934	1
498.7777	2
499.0383	3
499.211	5
499.419	2
499.7119	3
500.223	17
500.6153	3
500.7492	2
500.9601	8
501.1163	8
501.2711	3
501.5388	1
501.6547	2
501.8066	3
501.9866	3
502.0938	1
502.294	4
502.4797	4
502.6251	2
502.9865	8
503.1499	8
503.3184	3
503.7021	2
503.8742	1
504.0996	4
504.4048	5
504.5402	2
504.6619	2
505.2328	21
505.4467	8
505.7592	1
505.9083	1
506.076	5
506.2445	3
506.439	1
506.6557	1
506.7716	1
506.9358	1
507.1353	5
507.3765	3
507.5206	1
507.8252	2
507.939	4
508.101	2
508.317	1
508.7081	2
508.85	2
508.9739	2
509.3412	2
509.6278	2
510.1975	2
510.4079	2
510.5289	1
510.7212	1
510.933	1
511.0749	3
511.2556	3
511.3803	2
511.5546	1
511.8298	1
512.0761	1
512.2072	3
512.3773	3
512.7857	3
512.9701	2
513.1135	5
513.2698	6
513.6156	3
513.7712	2
513.9175	2
514.0291	1
514.3598	3
514.6077	2
515.1141	7
515.3454	3
515.4376	2
515.6495	1
515.8455	3
516.0422	3
516.4277	5
516.5292	3
517.1597	6
517.484	5
517.6793	2
517.7766	1
518.0461	4
518.2031	4
518.3411	9
518.6418	4
519.0632	5
519.3078	7
519.6394	3
519.8638	7
520.2198	6
520.5623	2
520.7795	2
521.2147	7
521.4593	3
521.7729	4
522.0528	2
522.1772	1
522.2736	1
522.4729	2
522.7499	3
522.8988	2
523.3089	1
523.6744	3
523.832	2
523.9255	1
524.073	2
524.2305	2
524.6299	3
525.2256	4
525.4235	3
525.5969	1
525.9776	1
526.2481	2
526.4489	1
526.6223	3
526.8296	1
527.0318	1
527.1462	2
527.3052	3
527.4153	2
527.5938	2
528.2163	1
528.3365	1
528.7129	2
529.103	4
529.3102	6
529.4492	2
529.6046	2
529.7291	1
529.922	1
530.1775	4
530.4669	2
530.6411	2
530.7728	1
531.2564	11
531.5983	2
532.0015	5
532.1613	5
532.2628	2
532.3945	1
532.5939	3
532.8825	2
533.061	3
533.3425	5
533.5592	2
533.6816	1
533.8969	3
534.2093	4
534.3094	2
534.5174	2
534.601	1
535.187	6
535.439	2
535.5772	2
535.7377	2
536.0934	4
536.3274	3
536.4923	1
536.7976	1
536.9365	1
537.0438	1
537.1807	2
537.5169	1
537.658	1
537.797	1
537.9346	1
538.0577	1
538.1628	3
538.2715	1
538.7403	1
539.0529	4
539.3279	2
539.5001	4
539.7571	3
540.1791	2
540.352	1
540.6134	3
541.1543	3
541.4142	3
541.5324	1
541.8687	4
542.0466	3
542.1431	2
542.2584	1
542.4291	1
542.7021	3
542.9635	4
543.0845	5
543.2322	4
543.4324	4
543.7544	2
543.9755	2
544.1326	1
544.2637	4
544.3897	2
544.4819	1
544.6728	3
544.7967	3
545.1259	4
545.4263	5
545.6605	2
545.7736	1
545.896	4
546.2346	9
546.4904	6
546.6459	2
547.2706	15
547.607	3
548.241	9
548.3952	5
548.6287	4
548.7634	1
549.0818	7
549.4176	8
549.7173	4
549.8817	4
549.9998	2
550.1583	3
550.3104	2
550.5928	4
550.884	2
551.0648	4
551.2493	3
551.6154	2
551.7696	2
552.0233	6
552.2603	5
552.558	5
552.8873	4
553.1575	1
553.324	1
553.4638	1
553.6901	2
553.8674	4
554.0519	2
554.191	3
554.3532	6
554.4764	3
554.6631	4
554.8642	4
555.2245	6
555.3161	3
555.7248	4
555.887	4
556.2711	3
556.5277	2
556.8153	4
557.0575	5
557.2824	8
557.4943	5
557.6688	2
557.8065	2
557.9874	4
558.1741	3
558.3046	2
558.4379	1
558.7969	7
559.2742	26
559.724	5
559.8552	3
559.9951	1
560.1162	3
560.2539	4
560.3938	2
560.4998	3
560.7362	3
561.1097	9
561.2351	4
561.5264	2
561.7946	2
561.99	4
562.2178	7
562.4608	7
562.7191	4
563.3599	17
563.6188	6
563.8432	4
564.397	16
564.6653	8
564.8322	3
564.9976	4
565.2335	4
565.4083	1
565.5558	2
565.8349	4
566.1572	5
566.342	1
566.5528	4
566.7664	3
566.9534	4
567.1074	1
567.2369	4
567.6066	4
567.7592	3
568.1131	5
568.2994	2
568.4512	3
568.5858	3
568.7857	5
569.1512	4
569.3361	6
569.5793	5
569.685	6
569.8037	4
570.0872	8
570.303	6
570.6376	7
570.7347	3
570.9131	8
571.0787	6
571.4665	7
572.1652	11
572.6954	13
573.3747	16
573.7791	11
574.3102	60
574.6318	20
575.3393	99
576.2669	25
577.3263	149
577.8345	10
578.4412	10
578.814	8
579.2416	11
579.5101	6
579.7447	5
580.0513	7
580.5293	7
580.859	4
581.162	8
581.4421	7
581.7422	7
582.2339	7
582.5673	11
582.7753	8
583.0366	7
583.4124	9
583.7307	11
584.1784	10
585.0453	13
585.9619	12
587.1082	21
587.9828	27
592.2772	999
593.116	248
593.8785	106
594.8052	49
595.6124	26
596.4766	15
597.1213	10
597.4314	14
597.7869	9
598.2236	9
598.5359	8
598.8389	6
599.0051	4
599.1339	8
599.4952	5

NAME: 7,8-Didehydroastaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 594.37
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C=CC=C(C#CC(C(C)(C)2)=C(C)C(=O)C(O)C2)C)C)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
INCHIKEY: InChIKey=BZQRJBLJDFPOBX-AKKQMVQHSA-N
COLLISIONENERGY: 3
FORMULA: C40H50O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000139; CHEMSPIDER 4947693; PUBCHEM 6443726;
Comment: PrecursorMz=594.37, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1722
14.9678	1
18.9609	1
22.9188	4
25.9307	2
26.9464	20
27.9567	5
28.9484	17
29.9229	1
30.9193	3
31.9134	1
36.9172	5
36.9888	1
37.9208	13
38.9256	65
39.6419	1
39.9196	10
40.9409	94
41.9437	7
42.9267	86
43.9246	4
44.9363	3
45.9347	1
46.9224	1
48.9046	2
49.9155	29
50.9157	64
51.9201	24
52.9298	64
53.9269	7
54.9337	90
55.9442	10
56.9468	26
57.915	2
58.9422	7
59.8333	1
59.9628	1
60.9043	5
61.5111	1
61.9091	23
62.9192	58
63.0559	1
63.7426	1
63.9236	13
64.1435	1
64.3783	1
64.9248	62
65.9216	15
66.6238	1
66.9384	54
67.9317	7
68.9333	57
69.222	1
69.9376	7
70.9178	18
71.9356	1
72.8977	5
73.8938	17
74.9032	26
75.1316	1
75.5479	1
75.7057	1
75.9101	18
76.1263	1
76.5533	1
76.6345	1
76.9078	131
77.1353	1
77.9027	42
78.1847	1
78.367	2
78.4599	1
78.6814	1
78.9238	78
79.9194	17
80.9281	68
81.2449	1
81.4509	1
81.9188	13
82.4316	1
82.9146	28
83.8946	4
84.6011	1
84.6993	1
84.9308	29
85.0707	2
85.9076	12
86.4024	1
86.882	11
87.9002	8
88.6555	1
88.907	32
89.0842	2
89.3043	1
89.4744	1
89.9034	21
90.1501	2
90.301	1
90.5309	2
90.9194	158
91.9175	32
92.3527	1
92.4547	1
92.9309	59
93.9381	11
94.9431	23
95.9086	4
96.9295	10
97.796	3
97.9146	3
98.8732	4
99.9085	4
100.3449	1
100.5441	1
100.9254	6
101.108	1
101.6242	1
101.928	15
102.1811	1
102.3987	2
102.4877	1
102.5925	2
102.9269	37
103.6316	1
103.9309	16
104.5085	1
104.6086	1
104.9355	136
105.9464	27
106.2249	1
106.9427	49
107.9397	8
108.9472	29
109.215	1
109.9101	7
110.9026	10
111.4523	1
111.9471	4
112.1602	1
112.5027	1
112.9468	7
113.393	1
113.5078	1
113.6539	1
113.9155	9
114.1051	2
114.2552	2
114.4244	1
114.9146	125
115.3187	1
115.5177	1
115.9158	53
116.2348	2
116.3783	1
116.4981	1
116.9263	78
117.923	20
118.1009	1
118.9276	103
119.2248	1
119.915	31
120.4092	1
120.9271	40
121.2561	1
121.6157	1
121.918	12
122.4596	1
122.9	17
123.7952	4
123.9403	10
124.7025	1
124.9347	13
125.2442	1
125.3818	1
125.9007	15
126.1625	1
126.3997	1
126.8958	44
127.0948	3
127.2569	1
127.4677	1
127.8916	128
128.1528	2
128.4493	1
128.9037	113
129.1339	2
129.2102	1
129.3472	2
129.904	50
130.2037	1
130.5931	1
130.9141	67
131.3875	2
131.9006	25
132.296	1
132.5783	1
132.9145	43
133.2953	2
133.9073	18
134.3313	1
134.8586	60
135.4047	1
135.8518	50
136.8515	45
137.8626	9
138.3719	1
138.8591	31
139.4648	1
139.8573	18
140.1892	3
140.3969	2
140.4928	1
140.8884	92
141.2319	1
141.3226	1
141.4451	3
141.8961	75
142.2771	1
142.4335	1
142.519	1
142.9082	99
143.2372	1
143.3407	1
143.5372	1
143.9069	47
144.2203	1
144.3903	1
144.5683	2
144.9079	57
145.1863	1
145.6884	1
145.9285	21
146.584	1
146.9216	31
147.8823	6
148.5244	2
148.8826	20
149.3211	2
149.5434	1
149.892	13
150.0563	1
150.1992	1
150.3155	1
150.4611	1
150.8822	25
151.2693	2
151.375	1
151.5228	1
151.8881	78
152.2442	4
152.4269	3
152.9037	83
153.8927	51
154.1402	1
154.2776	1
154.4594	2
154.8974	79
155.2082	1
155.9185	47
156.4129	2
156.5668	2
156.9345	73
157.2673	1
157.6197	1
157.9399	30
158.3517	1
158.4998	1
158.9462	38
159.3173	2
159.944	12
160.2776	1
160.3579	1
160.9365	22
161.5282	1
161.9447	8
162.3687	1
162.5991	3
162.9287	26
163.1619	1
163.4038	1
163.9291	19
164.0996	2
164.3661	1
164.5535	2
164.9351	117
165.2661	1
165.9276	75
166.3029	1
166.4764	2
166.9366	65
167.3481	1
167.9435	43
168.2271	1
168.4144	1
168.9635	72
169.4355	2
169.5244	1
169.6202	1
169.9676	42
170.3138	1
170.4724	1
170.6371	3
170.9631	51
171.3693	1
171.6236	1
171.9546	28
172.3027	1
172.4771	1
172.5966	2
172.9754	20
173.2626	2
173.9208	8
174.266	1
174.5412	1
174.9144	11
175.5959	1
175.9415	23
176.5444	2
176.9454	21
177.1987	6
177.9221	70
178.9322	94
179.2131	2
179.4736	1
179.9293	62
180.2889	1
180.4855	1
180.9401	59
181.4147	2
181.9386	39
182.3861	3
182.503	1
182.948	45
183.2214	1
183.3479	2
183.9416	24
184.4985	2
184.9455	25
185.2124	1
185.4548	1
185.6089	1
185.9657	15
186.3624	1
186.5289	1
186.9421	19
187.3897	1
187.9122	17
188.2064	1
188.4829	3
188.9323	42
189.9077	33
190.1796	3
190.3699	3
190.9105	54
191.276	2
191.4135	2
191.9304	47
192.2556	2
192.323	1
192.4722	1
192.9385	73
193.2859	1
193.4339	2
193.5515	1
193.941	53
194.2432	1
194.9379	67
195.2038	2
195.3526	1
195.9464	30
196.1911	3
196.4234	2
196.5205	1
196.9369	38
197.1782	2
197.3582	1
197.9321	19
198.2832	2
198.5296	1
198.9478	11
199.2239	1
199.3641	1
199.5339	2
199.9102	12
200.1782	2
200.2645	1
200.4338	2
200.9291	15
201.2975	3
201.9189	41
202.1692	1
202.4395	3
202.9382	62
203.3643	3
203.9366	33
204.4211	1
204.5353	1
204.9307	39
205.2257	1
205.3566	1
205.5367	1
205.9544	40
206.2828	1
206.535	1
206.9419	52
207.3883	2
207.9465	41
208.3786	1
208.9634	50
209.2243	2
209.4714	1
209.9378	28
210.2718	1
210.5898	1
210.9704	29
211.6338	2
211.9805	15
212.9688	23
213.345	3
213.9118	11
214.3611	2
214.5336	3
214.94	49
215.2545	2
215.3673	2
215.959	40
216.1999	3
216.344	2
216.4721	2
216.961	47
217.2787	2
217.4062	2
217.5336	2
217.9608	24
218.2841	2
218.3782	1
218.9658	39
219.9756	31
220.2204	1
220.4785	1
220.962	41
221.4198	1
221.9558	32
222.3545	1
222.5207	1
223.0046	30
223.2491	2
223.4558	1
223.9861	13
224.3278	1
224.4459	2
224.652	4
225.0001	26
225.4958	1
225.9845	28
226.3685	3
226.9924	27
227.1974	3
227.3989	1
227.6046	2
227.9902	30
228.2702	2
228.4914	1
228.985	32
229.5858	1
229.9941	34
230.5307	1
230.6681	1
231.0065	38
231.2777	2
231.4887	2
232.0134	25
232.2384	2
232.4545	2
233.0019	35
233.3222	1
233.4502	2
234.0007	29
234.312	3
234.4911	1
234.757	4
235.0209	29
235.3148	1
235.4268	1
235.5458	1
236.0029	29
236.6359	3
237.0036	24
237.4469	2
237.6627	3
238.0067	15
238.3031	2
238.6436	1
239.0011	31
239.3999	3
239.5941	1
239.9916	25
240.3815	2
240.5218	1
240.9798	30
241.3747	1
241.5781	1
241.9942	21
242.3745	1
242.6216	1
243.0013	35
243.2027	2
243.6022	2
244.0031	24
244.4034	2
245.0103	26
245.4458	2
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544.1414	1
544.4393	1
544.7207	3
544.8506	1
545.0194	1
545.2524	3
545.4263	2
545.5223	1
545.7301	3
545.8369	2
545.9329	2
546.2027	3
546.3398	2
546.6313	1
546.9055	2
547.0556	5
547.2793	3
547.4337	3
547.6379	1
547.7512	1
548.252	10
548.5284	7
548.7493	2
549.2256	4
549.6968	1
549.9263	3
550.2706	8
550.4525	1
550.6343	1
551.0457	2
551.2622	4
551.5076	2
551.6599	2
551.9523	1
552.3066	3
552.5383	1
552.7043	2
552.9837	3
553.219	2
553.4897	1
553.681	1
553.8564	2
554.052	2
554.335	1
554.7789	2
554.9039	1
555.2879	4
555.4944	3
555.6705	2
555.8625	2
556.0813	3
556.2177	1
556.4025	1
556.5801	3
556.6841	1
556.9116	3
557.1209	1
557.2429	3
557.3469	3
557.6183	3
557.6971	1
557.9642	4
558.1996	4
558.4999	7
558.8118	2
559.0978	3
559.2935	3
559.4574	4
559.6985	2
559.8805	1
560.1318	6
560.4351	5
560.6235	3
560.7687	1
560.989	3
561.3247	12
561.6743	6
561.8194	2
562.0122	2
562.1559	3
562.3401	6
562.6889	1
563.1092	6
563.3372	3
563.6146	3
564.0216	7
564.2809	9
564.4315	4
565.1786	9
565.4877	7
565.6858	4
566.3494	12
566.7038	4
566.9985	3
567.4323	5
567.8083	5
568.4151	7
568.7357	5
568.8993	4
569.0369	3
569.1717	2
569.4736	6
569.5651	3
569.7957	4
569.9888	6
570.089	3
570.2332	3
570.4306	8
570.6446	5
570.7714	4
570.8976	3
571.0741	5
571.3415	5
571.7789	10
571.9353	6
572.238	7
572.509	9
572.8708	5
573.3652	7
574.0384	10
574.4255	5
574.6821	10
575.1967	17
575.5031	25
576.3601	265
577.3433	37
577.5956	19
577.7744	5
578.2416	21
578.778	8
579.3071	73
579.9358	5
580.1412	6
580.3878	6
580.5941	3
580.8363	4
581.2076	5
581.4636	3
581.6619	6
582.0079	5
582.2776	5
582.4146	3
582.6324	5
582.7744	4
582.9006	2
583.2835	5
583.8488	7
584.0961	2
584.3197	4
585.0358	6
585.4396	6
585.7764	7
586.0266	5
586.1838	13
586.548	5
586.7039	9
587.443	10
588.1836	10
588.4609	10
588.77	9
589.0942	9
594.2877	999
594.8052	198
595.4681	103
595.8609	70
596.4424	45
596.9109	29
597.5076	20
598.0345	16
598.4965	12
598.8209	8
598.978	8
599.334	8
599.4832	5
599.6735	9
599.907	7
600.39	6

NAME: Adonirubin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 580.39
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC(=C2C)C(CCC2=O)(C)C)C)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1
INCHIKEY: InChIKey=OOUTWVMJGMVRQF-NWYYEFBESA-N
COLLISIONENERGY: 3
FORMULA: C40H52O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000140; CHEMSPIDER 8479157; PUBCHEM 10303691;
Comment: PrecursorMz=580.39, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1447
11.9603	1
13.9671	1
14.9765	4
22.9272	1
24.948	1
25.9463	5
26.955	44
27.9627	5
28.9621	34
29.938	1
30.9327	2
35.9533	1
36.9266	7
37.9345	13
38.9392	110
39.9482	10
40.9562	223
41.9504	7
42.9423	164
43.333	1
43.9434	2
44.9447	2
48.9219	3
49.9244	32
50.9308	72
51.9389	27
52.9453	123
53.9519	5
54.95	288
55.9656	26
56.9664	40
57.934	2
58.952	10
60.9351	3
61.9346	18
62.9359	65
63.1443	1
63.937	11
64.9439	111
65.9453	20
66.5864	1
66.9512	130
67.9553	3
68.9614	288
69.3825	1
69.9399	6
70.3745	1
70.9441	27
72.9348	3
73.9128	16
74.9284	20
75.0873	2
75.3412	1
75.9016	17
76.1288	1
76.5736	2
76.9271	272
77.1497	2
77.4598	1
77.9276	52
78.2055	1
78.429	2
78.5984	1
78.9423	217
79.4593	1
79.9441	25
80.5348	1
80.6787	1
80.9535	222
81.5448	1
81.9409	4
82.944	57
83.9482	1
84.9358	37
85.8995	5
86.9199	8
87.9283	5
88.5003	2
88.9254	27
89.3594	1
89.9273	10
90.071	2
90.3071	2
90.4746	2
90.9352	489
91.2265	1
91.4364	1
91.9375	46
92.1637	1
92.2764	1
92.4625	1
92.9483	249
93.1963	1
93.4225	1
93.9589	17
94.175	1
94.6926	1
94.9617	117
95.1924	1
95.9341	5
96.9546	48
97.696	1
97.9237	6
98.9329	5
99.9263	2
100.6492	1
100.9403	13
101.0843	1
101.3719	1
101.567	1
101.9357	31
102.2742	1
102.5668	1
102.943	90
103.2416	2
103.5329	1
103.946	37
104.3607	1
104.959	468
105.7007	1
105.96	36
106.1355	1
106.3192	1
106.4452	1
106.5776	1
106.9685	181
107.2765	1
107.4889	1
107.9679	15
108.5773	1
108.9755	86
109.2156	1
109.5885	1
109.9465	9
110.4426	1
110.9537	38
111.3043	1
111.4425	1
111.5415	1
111.943	1
112.1438	1
112.3441	1
112.6253	2
112.9598	12
113.1496	2
113.2736	1
113.4173	2
113.6401	2
113.9124	7
114.2444	2
114.9267	280
115.204	1
115.9382	97
116.1746	2
116.3767	1
116.9359	236
117.2529	1
117.4573	2
117.9402	47
118.1308	1
118.3176	1
118.4739	1
118.9466	459
119.209	2
119.4453	2
119.9456	47
120.3241	1
120.9441	170
121.5083	1
121.9254	19
122.9427	48
123.9435	16
124.9314	19
125.2268	2
125.8993	13
126.1101	1
126.397	1
126.9072	96
127.9164	275
128.1536	4
128.9153	319
129.2311	2
129.4194	1
129.9271	113
130.9323	265
131.2534	2
131.9369	67
132.1401	2
132.927	322
133.2164	2
133.4017	1
133.5318	1
133.9327	40
134.1651	2
134.3773	1
134.559	1
134.9388	142
135.3495	1
135.5333	1
135.9332	19
136.2845	1
136.6234	1
136.9298	85
137.2435	1
137.9269	14
138.3463	1
138.9133	49
139.3535	1
139.9184	11
140.2141	3
140.3755	4
140.9096	234
141.1839	3
141.3389	3
141.4617	3
141.9169	195
142.2132	1
142.4334	2
142.9298	338
143.1883	3
143.3173	2
143.4475	2
143.9287	114
144.337	2
144.9365	313
145.2351	2
145.4441	2
145.9341	45
146.3676	1
146.9413	189
147.3653	1
147.6184	2
147.9382	20
148.3217	1
148.9408	42
149.2842	1
149.4557	1
149.5278	1
149.9118	13
150.1271	2
150.41	2
150.9308	49
151.1257	6
151.2928	3
151.917	101
152.9272	141
153.2972	1
153.9345	70
154.1851	3
154.9353	217
155.248	2
155.9523	148
156.3772	3
156.9602	305
157.2555	2
157.9643	68
158.2739	1
158.9666	177
159.3045	2
159.5169	2
159.9658	35
160.2658	1
160.5827	2
160.9772	111
161.3075	1
161.5531	2
161.9827	19
162.3495	1
162.5751	2
162.9709	52
163.9418	17
164.3696	4
164.9484	212
165.2094	2
165.4295	4
165.9618	73
166.2868	1
166.5426	3
166.9666	166
167.2837	2
167.5553	2
167.9822	62
168.2182	2
168.9842	198
169.2734	2
169.5016	2
169.9823	82
170.2093	2
170.4678	2
170.9878	158
171.264	3
171.9927	41
172.2295	2
172.4716	1
172.9876	106
173.2743	1
173.9637	27
174.9822	64
175.2363	2
175.6097	1
175.9664	20
176.2483	2
176.367	1
176.5019	1
176.9796	37
177.4459	3
177.9428	106
178.3264	3
178.9492	168
179.35	2
179.9692	71
180.2647	3
180.4642	4
180.9682	172
181.2903	4
181.9719	66
182.4635	3
182.9742	163
183.3949	3
183.9771	48
184.2246	1
184.4517	2
184.9787	107
185.2595	2
185.4488	2
185.9659	22
186.3712	1
186.9728	67
187.2153	2
187.4218	1
187.9823	18
188.2406	2
188.9483	89
189.3611	2
189.9454	30
190.306	1
190.4727	3
190.9492	88
191.2263	2
191.4313	2
191.9482	71
192.28	1
192.9491	147
193.2108	3
193.3138	2
193.9669	68
194.3503	2
194.9649	173
195.5593	3
195.9675	58
196.3472	2
196.9769	111
197.5603	3
197.9731	23
198.226	2
198.978	73
199.214	2
199.4233	2
199.5683	2
199.9699	29
200.2395	2
200.429	2
200.9827	57
201.3107	4
201.9373	53
202.351	2
202.9635	91
203.3048	2
203.9615	30
204.2406	2
204.3702	1
204.5005	2
204.971	77
205.3538	2
205.6063	2
205.97	51
206.9785	123
207.2662	2
207.5815	3
207.9799	45
208.9818	122
209.2828	3
209.4664	2
209.9779	29
210.3789	1
210.5309	2
210.9904	86
211.3379	3
211.4563	2
211.9752	20
212.4626	2
212.9921	47
213.4652	2
213.6409	1
213.9846	14
214.2086	3
214.365	2
214.977	85
215.3726	2
215.9697	32
216.2014	3
216.9933	62
217.319	3
217.5398	2
217.9718	29
218.4329	1
219.006	61
219.2636	3
219.3803	1
219.5267	1
220.0068	37
221.008	83
222.0014	29
222.3028	1
223.0249	71
223.368	1
223.5174	2
224.0447	20
224.5617	2
225.0331	56
225.3537	3
225.5136	2
226.0122	20
226.3661	2
227.0284	37
227.4269	1
227.9993	24
228.3799	2
229.031	45
229.2667	3
229.4422	1
229.6239	1
230.0207	21
230.3987	1
231.0248	62
231.3819	1
232.0395	27
232.3614	1
233.0427	60
233.4036	2
234.0277	19
234.5196	2
235.0359	52
235.4843	2
236.05	14
236.5257	2
237.0541	42
237.3295	2
237.6083	3
238.0211	10
238.3715	3
238.5256	1
239.0225	45
239.357	1
239.4646	1
239.5952	1
240.0124	12
240.4103	1
241.0152	35
241.4445	2
241.6744	3
242.017	16
242.338	1
243.0114	32
244.0167	18
244.4541	1
245.0223	37
245.3513	2
245.6476	3
246.0428	19
247.015	51
247.4271	2
247.5399	1
248.0349	15
248.3566	2
248.5759	2
249.0607	44
249.3581	2
250.0102	11
250.4861	2
250.6526	1
251.0499	29
251.5915	2
252.0153	16
252.3249	2
252.4379	1
253.016	35
253.4407	2
253.7246	1
254.0525	10
254.3469	2
255.0301	31
255.4823	1
255.7601	1
256.0442	13
256.3408	1
257.0255	30
257.3969	1
257.526	1
258.0259	20
258.368	2
258.5175	1
259.0573	30
259.5987	1
260.0276	12
260.3532	2
260.5007	1
261.0513	33
261.4861	1
262.053	12
262.1753	6
262.4326	1
263.0304	30
263.4018	2
263.5612	2
263.7347	3
264.0501	13
264.3048	1
264.5042	1
265.0464	30
265.3781	1
265.5817	1
266.0702	9
266.3397	2
267.0607	26
267.5999	3
268.0452	10
268.4857	1
268.6384	1
269.0545	26
269.4608	1
270.055	8
270.3248	1
270.4768	1
270.673	1
271.0438	27
271.3494	1
271.7027	1
272.0567	11
272.4031	2
272.7032	1
273.0714	27
273.3189	1
273.5195	1
273.6991	1
274.0757	12
274.3041	2
274.4825	1
275.0706	25
275.4787	1
276.0213	8
276.5703	1
277.0732	19
277.4066	2
277.6791	2
278.0911	7
278.2753	3
278.482	1
278.6397	1
279.0798	22
279.5143	1
280.082	7
280.3554	1
280.4865	1
281.0768	28
281.3678	1
281.56	1
282.0151	8
282.3833	2
283.0658	20
283.4005	1
283.613	1
283.7	1
284.0768	6
284.2599	2
285.0593	13
285.4145	1
286.0673	6
286.2751	1
286.3994	1
286.5356	1
287.0573	20
287.5046	2
288.0489	5
288.2835	1
288.4092	1
288.6207	1
289.0668	18
289.5628	2
289.7343	2
290.139	8
290.3372	1
290.4945	1
290.5816	1
291.0669	14
291.5227	1
291.6688	1
292.0383	6
292.804	2
293.0809	17
293.3394	1
293.5552	1
293.6648	1
293.8539	3
294.071	4
294.2046	2
294.5229	1
295.0733	13
295.3496	2
295.7243	1
296.071	8
296.2285	2
296.3543	1
296.5519	1
297.0611	21
297.4676	1
297.5801	1
297.7391	1
298.0634	9
298.4341	1
298.5347	1
298.6663	1
299.0722	19
299.8821	2
300.1144	6
300.4663	1
300.6465	2
301.0526	13
301.42	1
301.5834	1
301.7404	1
301.8981	2
302.1191	4
302.5874	1
303.0536	14
303.5388	1
303.7839	2
304.0656	3
304.5341	1
305.0617	12
305.4711	1
305.7275	1
306.0186	6
306.1341	4
307.0587	9
307.5324	1
307.7072	1
307.9984	5
308.1062	3
308.2423	1
308.3932	1
309.0538	8
309.7421	2
310.0693	3
310.5002	1
311.0462	10
311.3904	1
311.5795	1
312.0952	3
312.5087	1
313.0344	8
313.5912	1
314.1149	4
314.4438	1
315.0594	13
315.3221	1
316.0436	3
316.5464	1
316.759	2
317.0895	10
317.805	1
318.0932	5
318.2013	2
318.5177	1
319.0617	7
319.5853	1
320.0185	3
320.2071	2
320.7082	1
321.0404	6
321.7924	1
322.0717	4
322.3127	1
322.6217	1
323.0092	8
323.1541	4
323.4589	1
323.6222	1
323.794	2
324.067	4
324.2184	2
324.3846	1
324.5755	1
325.0614	7
325.4936	1
325.8841	3
326.1346	3
327.0826	9
327.7549	1
328.1045	4
328.4774	1
328.7061	1
329.0911	10
329.2844	2
329.7261	1
329.8471	2
330.0638	5
330.228	3
330.3661	1
331.1173	10
331.3616	1
331.5854	1
332.1059	5
332.3432	1
332.545	1
332.7519	1
333.1209	9
333.6607	1
333.8328	1
334.1451	4
334.5523	1
335.1448	7
335.4043	1
335.4998	1
335.7339	1
335.8958	1
336.1306	3
336.3258	1
337.0359	6
337.2948	2
337.5204	1
338.1564	2
338.7033	1
338.8002	1
339.1427	4
339.4569	2
339.8298	1
340.0867	3
340.1886	1
340.2728	1
341.0924	7
341.4449	1
341.6049	1
342.1344	2
342.4077	1
342.768	1
343.1192	7
343.4406	1
344.0092	3
344.1183	2
344.3711	1
344.8379	2
345.1006	6
345.5121	1
346.139	4
347.1358	11
347.4249	1
347.6403	1
348.0619	4
348.2284	3
348.4864	1
349.1454	8
350.1441	3
350.7062	1
351.1217	8
351.6569	2
351.7845	2
352.1029	4
352.6156	1
352.8347	2
353.085	4
353.2758	1
353.6006	1
353.7935	1
353.9864	1
354.1715	1
354.7539	1
355.1369	5
355.6569	1
356.0691	1
356.2749	1
356.3891	1
356.6992	1
357.1093	5
357.9793	2
358.2213	2
358.3781	1
358.5939	1
358.7131	1
359.1525	7
359.7424	1
360.1179	5
360.2393	3
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378.2045	5
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393.2271	3
393.3715	1
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394.5029	1
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395.1216	3
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396.3407	1
396.4723	1
396.7347	1
396.9318	1
397.1416	2
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399.1401	4
399.3287	2
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411.3857	1
411.5542	1
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412.6365	1
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415.4771	1
415.5931	1
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418.0298	2
418.1891	2
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420.2201	1
421.0841	2
421.2578	1
421.4179	1
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422.0771	1
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423.8205	1
424.316	1
424.947	2
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426.3096	4
427.1503	9
427.3872	2
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428.1881	3
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430.7358	1
430.9543	1
431.2474	2
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432.1028	2
432.739	2
433.1767	3
433.3539	2
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442.8017	1
443.0182	1
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443.3103	3
443.6828	1
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445.2274	1
445.3799	2
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446.2897	1
446.7607	1
446.9838	1
447.2075	3
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448.0406	2
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448.9963	1
449.2023	3
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450.7076	1
451.1204	2
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451.6785	2
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452.9781	3
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454.7243	2
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457.0983	3
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458.5747	5
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459.765	2
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463.4845	1
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465.3902	2
465.5583	2
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466.2031	9
466.5067	4
466.8636	3
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467.4686	2
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467.9233	1
468.266	4
468.7129	3
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469.3243	2
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471.1269	1
471.32	2
472.3458	2
472.4356	1
472.7528	1
473.172	4
473.3666	3
473.485	1
473.7024	1
474.2	6
474.3441	2
474.5323	1
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475.5234	1
476.0325	1
476.205	1
476.5516	1
476.6835	1
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478.8044	1
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479.3029	1
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481.0669	2
481.2566	4
481.4613	1
481.6754	1
482.2418	8
482.5357	1
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483.3846	1
483.6358	2
484.2529	1
484.4884	1
484.7838	1
485.037	1
485.2861	2
485.5444	1
485.6264	1
486.2665	4
486.4264	2
486.5941	1
487.0244	2
487.257	6
487.4388	3
488.283	113
488.8187	2
488.9783	1
489.1963	3
489.5782	3
489.8204	2
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490.1389	2
490.317	1
490.4617	1
491.2575	2
491.5305	1
491.7015	1
492.1105	1
492.325	2
493.2307	4
493.6533	1
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494.0638	2
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495.3403	2
495.8584	2
496.2804	2
497.0352	2
497.2035	2
497.4002	1
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499.2202	2
500.2297	8
500.3894	4
500.9684	2
501.3156	12
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501.8554	1
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502.5699	1
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503.4135	1
504.1815	1
504.5196	1
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505.0273	1
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505.3896	1
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509.5182	2
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512.5184	1
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514.6683	2
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550.5897	3
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551.561	12
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553.0813	3
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556.7441	5
557.0032	6
557.4144	7
557.7964	9
558.2586	8
558.6125	8
559.0562	10
559.4643	8
560.0505	9
562.3966	106
562.6602	53
563.3127	23
563.656	16
564.3441	22
565.3785	152
566.4415	11
567.005	9
567.4517	11
568.3167	10
569.3619	10
572.2708	18
580.3351	999
581.5093	368
582.5257	151
583.324	74
584.2791	40

NAME: Adonixanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 582.41
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
INCHIKEY: InChIKey=YECXHLPYMXGEBI-ZNQVSPAOSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000141; CHEMSPIDER 8479212; PUBCHEM 10303746;
Comment: PrecursorMz=582.41, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1591
14.9873	1
25.9577	2
26.9629	15
27.9684	1
28.9739	18
29.9551	1
30.9417	2
33.6228	1
36.9528	3
37.3172	1
37.9478	5
38.0707	1
38.954	34
39.1803	1
39.5494	1
39.9738	4
40.975	77
41.9623	2
42.9675	52
44.9832	1
48.9468	2
49.9499	14
50.4453	1
50.9563	36
51.277	1
51.9629	12
52.9661	53
53.9733	3
54.9773	108
55.9584	2
56.9922	48
57.9429	1
58.9823	9
59.9171	1
60.9473	1
61.0674	1
61.9459	8
62.1158	1
62.9594	25
63.9604	5
64.0954	1
64.9684	51
65.972	12
66.9774	67
67.1797	1
67.9877	5
68.9813	81
69.986	3
70.9708	22
72.9649	1
73.9342	6
74.2531	1
74.945	11
75.086	1
75.3566	1
75.955	5
76.0591	1
76.6723	2
76.956	153
77.2228	2
77.3895	1
77.6185	2
77.9576	36
78.2088	1
78.9682	135
79.9812	17
80.9854	143
81.1616	2
81.9828	5
82.3703	1
82.9807	35
83.9884	4
84.0709	1
84.9826	65
85.9344	6
86.4933	1
86.9566	9
87.6962	1
87.959	3
88.3381	1
88.6091	1
88.9409	14
89.173	3
89.3688	1
89.4992	2
89.9331	8
90.3243	2
90.5942	1
90.9671	303
91.3258	2
91.5	2
91.6664	1
91.9719	25
92.9876	183
93.1846	2
93.4128	1
93.9928	11
94.154	1
94.428	1
95.0026	109
95.8558	1
96.0169	5
96.8312	2
96.9933	18
97.9612	3
98.9638	4
100.5969	1
100.9719	6
101.269	1
101.9799	17
102.3797	1
102.5311	1
102.7149	2
102.9774	65
103.2425	1
103.446	1
103.9855	23
104.1224	2
104.3136	2
104.4274	1
104.9874	353
105.4708	1
105.9935	37
106.1748	1
106.6185	1
107.0034	171
107.7164	1
107.9995	9
108.3719	1
108.5152	1
108.6453	1
109.0094	97
109.4549	1
109.5606	1
109.8194	1
110.009	4
110.2138	1
110.9851	18
112.0083	2
112.5459	1
112.9674	9
113.3271	2
113.5279	1
113.9513	5
114.1207	2
114.29	1
114.4594	1
114.9534	159
115.2621	1
115.4254	2
115.5093	1
115.6282	1
115.9569	57
116.2617	1
116.4297	2
116.9633	146
117.4062	2
117.6007	1
117.9731	28
118.3478	2
118.6408	2
118.9755	337
119.3322	1
119.9839	37
120.421	1
120.6452	1
120.9815	114
121.7855	1
121.9754	13
122.1179	1
122.4395	3
122.9758	32
123.4257	1
123.5492	1
123.7299	1
123.9602	9
124.9466	15
125.6847	1
125.9465	3
126.2092	1
126.5054	1
126.9374	54
127.1229	4
127.3051	4
127.5462	2
127.938	166
128.2854	2
128.4479	2
128.947	202
129.2839	1
129.4348	2
129.534	1
129.6377	1
129.9554	82
130.1635	1
130.4509	2
130.9526	187
131.202	2
131.3208	1
131.5287	1
131.9563	47
132.3685	2
132.5396	2
132.9612	180
133.2274	2
133.4605	1
133.6526	1
133.9614	24
134.3472	2
134.9654	117
135.2975	1
135.9674	11
136.2533	1
136.9561	28
137.1499	1
137.5094	1
137.9484	4
138.0717	1
138.9275	28
139.142	2
139.2785	1
139.4558	1
139.6475	2
139.9535	9
140.2058	3
140.3201	1
140.5199	3
140.938	142
141.1734	1
141.4766	1
141.9452	138
142.2138	1
142.4271	2
142.5476	1
142.9515	210
143.219	2
143.4398	1
143.5447	1
143.9654	85
144.3282	3
144.4503	1
144.5632	3
144.9705	242
145.2214	2
145.4077	3
145.5451	2
145.9819	40
146.2404	1
146.4982	1
146.9837	96
147.2074	1
147.2901	1
147.5654	2
147.9706	16
148.2634	1
148.4317	1
148.602	1
148.7511	2
148.9937	42
149.2575	1
149.351	1
149.6488	1
149.9553	5
150.2619	1
150.4404	3
150.5493	1
150.6781	1
150.9616	23
151.2027	3
151.5243	2
151.959	54
152.3233	2
152.5381	2
152.6099	1
152.9618	90
153.3259	1
153.5468	1
153.9783	44
154.2108	1
154.2987	1
154.4692	2
154.9797	161
155.2377	2
155.5191	3
155.9993	103
156.2943	1
157.0025	207
157.3425	1
157.5161	1
158.0153	47
158.3568	1
158.5581	2
159.0189	117
159.6418	1
160.0159	28
160.33	2
160.4672	1
161.0266	60
161.3301	1
161.5151	1
162.0025	13
162.4935	1
162.9933	22
163.5525	2
164.0017	11
164.3147	1
164.5398	1
164.9982	126
165.4136	1
166.0034	46
166.286	2
166.5303	1
167.025	103
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506.9096	2
507.565	2
507.8959	1
508.1947	1
508.4377	1
508.7508	1
509.0825	1
509.5621	3
509.6543	1
510.3263	2
510.4228	1
510.5457	1
510.876	1
511.0555	1
511.217	1
511.7711	1
512.0485	2
512.2773	1
512.6354	1
512.8528	1
512.9679	1
513.1517	1
513.442	1
513.6229	1
514.1305	2
514.463	1
515.2773	1
515.445	1
516.5823	1
516.7621	1
517.2095	1
517.4443	1
517.5513	1
517.7026	1
518.384	1
518.5332	1
518.6473	2
518.8029	1
519.4438	1
520.1681	1
520.8796	2
521.0709	1
521.2351	1
521.5834	1
521.7175	1
522.1144	1
522.2307	2
522.3978	1
522.6669	1
523.0801	1
523.3678	2
523.5562	1
523.9988	1
524.2786	2
524.4071	2
524.5627	1
524.6691	1
525.0895	1
525.4815	2
525.6843	1
525.9213	1
526.2061	2
526.421	2
526.6766	1
527.0143	1
527.0935	1
527.292	1
527.4427	1
527.9796	1
529.2948	1
530.3352	2
531.0493	1
531.32	1
531.9641	1
533.0026	1
533.1861	1
533.3711	1
534.1282	2
534.2496	1
534.371	1
534.5796	1
534.8667	1
535.2881	1
535.4496	1
535.5839	2
535.6639	1
535.856	2
535.9418	1
536.3032	4
536.5425	2
536.7232	3
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537.5569	4
537.7669	2
537.8784	1
537.9877	2
538.1427	2
538.4942	3
538.7443	3
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539.2915	1
539.4487	1
539.5716	3
539.7252	1
539.8581	1
539.9738	1
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540.2739	1
540.469	3
540.9277	2
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541.2742	2
541.5343	2
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542.0881	1
542.3332	2
542.5304	1
542.6555	2
542.7998	1
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543.2536	3
543.4215	1
543.6523	1
543.7631	1
543.8639	1
544.0254	1
544.2355	1
544.3234	1
544.5027	1
544.6478	1
544.8208	2
545.0409	3
545.1831	1
545.5598	1
545.8521	2
545.9557	1
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546.5082	2
546.9349	2
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549.0571	3
549.4146	9
549.6483	3
549.8163	1
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550.5862	2
551.1738	2
551.3376	3
551.5764	2
551.8895	3
552.4379	7
552.7181	3
552.9798	3
553.2686	4
553.4853	4
553.7698	4
554.3455	5
554.7394	5
554.8353	2
555.0626	2
555.4137	5
555.9014	7
556.2061	6
556.462	4
556.6966	6
556.939	5
557.14	4
557.4203	6
558.064	9
558.4587	7
558.683	4
558.9855	9
559.454	9
560.0018	9
560.7109	12
561.2052	9
561.5361	12
562.2145	10
562.7767	13
563.3438	21
563.6484	18
564.461	140
564.9212	15
565.3964	16
566.3588	18
567.4063	83
568.0677	10
568.4295	10
568.8227	9
569.066	7
569.4157	5
569.8924	10
570.1864	9
570.4212	9
570.7523	6
571.1784	7
571.4417	8
571.6687	8
571.9799	7
572.5844	10
573.2025	10
573.6878	9
574.136	12
574.9918	13
575.797	13
576.2396	17
582.3187	999
583.2666	310
583.931	158
584.6411	87
585.3884	47
585.9765	30
586.6838	17
587.1913	17
587.7652	11
588.2699	8
588.6118	7
589.0515	5
589.4941	4
589.7383	6
590.0317	2
590.168	3
590.3251	2
590.5607	3
590.7656	2
590.9354	2
591.251	3
591.4138	1
591.7571	1
592.017	1
592.192	1
592.5018	2

NAME: Amarouciaxanthin A; FAB-EBEB; MS2; m/z
PRECURSORMZ: 614.4
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC=CC(=CC=CC=C(C=CC=C(C)C=C=C(C(C)(O)2)C(C)(C)CC(C2)O)C)C)(C(CC(O)(C=1C)C(CC(C1)=O)(C)C)=O)C
INCHI: InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,34-,39+,40+/m0/s1
INCHIKEY: InChIKey=NBAOGGCOLYTLDU-MEPQDIAVSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000142; CHEMSPIDER 4943648; PUBCHEM 6439223;
Comment: PrecursorMz=614.4, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1623
12.9717	2
14.9806	5
22.9357	2
25.9626	3
26.967	24
27.9743	3
28.9804	15
30.9576	2
36.9379	1
37.9642	6
38.3794	1
38.9688	53
39.9793	11
40.464	1
40.9861	92
41.9762	5
42.9645	368
43.3688	1
44.9764	4
48.9537	2
49.9495	8
50.9727	30
51.9802	11
52.9801	41
53.9944	3
54.9919	111
55.9981	5
57.0056	19
57.9813	3
59.0044	14
60.9726	4
61.9584	4
62.2098	1
62.9693	14
63.9829	3
64.9821	42
65.6216	1
65.9888	12
66.4734	1
66.9922	59
67.9766	8
68.9895	155
69.9912	4
70.1974	1
70.9914	24
72.0345	1
72.8654	1
72.9939	2
73.9512	4
74.9653	10
75.1544	1
75.2898	1
75.4648	1
75.9669	8
76.5891	1
76.9723	114
77.2941	1
77.3756	1
77.4614	1
77.9839	25
78.25	1
78.7398	1
78.9868	101
79.9861	17
81.0041	85
81.2629	1
81.9822	18
82.147	1
82.9982	152
83.9819	3
84.9926	46
85.7865	1
85.953	5
86.9789	52
87.9713	2
88.0915	1
88.6822	1
88.9711	21
89.2621	3
89.4486	1
89.5878	1
89.9932	7
90.2238	1
90.9814	246
91.4693	1
91.9968	35
92.5541	2
92.7166	2
93.004	144
93.2313	2
93.3482	1
93.5029	1
93.7977	1
93.9974	22
94.4819	1
95.0056	185
95.3962	1
95.5691	1
95.6933	1
95.9936	32
97.0154	28
97.9667	7
98.1192	1
98.5712	1
99.0074	6
99.9942	2
100.5735	1
100.9596	5
101.1958	1
101.5382	1
101.9827	12
102.2763	2
102.5453	2
102.6726	1
102.9913	56
103.1764	1
103.2823	1
103.4834	1
103.5804	2
103.6636	1
104	24
104.4422	2
104.6177	1
105.0056	312
105.2869	2
105.4939	1
105.6397	1
106.0163	38
106.2644	2
106.4691	1
106.6389	1
107.0213	247
107.234	2
107.3375	2
107.4679	1
108.0102	41
108.4717	1
108.5951	1
109.0119	172
110.0104	17
110.1988	1
110.7085	1
111.0081	194
111.9947	5
112.111	1
112.4081	1
112.5516	2
113.0022	14
113.1323	3
113.245	1
113.3764	1
113.4917	2
113.687	1
113.9649	7
114.1385	3
114.3049	1
114.5108	3
114.9725	151
115.4113	2
115.6589	1
115.9746	55
116.317	1
116.5773	2
116.9861	142
117.2512	2
117.3258	1
117.4217	1
117.9914	31
118.3258	2
118.5823	1
118.9969	244
119.3767	1
120.0125	34
120.2997	2
120.5492	1
121.0009	152
121.6396	1
121.7381	1
121.9895	26
122.3441	1
122.7323	1
122.9965	58
123.3399	1
123.9839	10
124.1706	1
124.3894	2
125.003	188
125.2633	1
125.3663	1
125.6695	1
125.7503	1
125.986	7
126.1285	1
126.3584	1
126.4806	1
126.6121	2
126.9526	64
127.4374	2
127.9593	185
128.1799	4
128.2998	3
128.5014	3
128.9654	205
129.2918	1
129.5188	1
129.9768	81
130.338	2
130.5249	1
130.9776	188
131.4048	1
131.5668	1
131.6886	1
131.9804	56
132.2664	1
132.4823	1
132.9877	168
133.4259	2
133.9824	26
134.5579	1
134.9816	231
135.2268	1
135.6436	1
135.9781	25
136.3952	1
136.9717	53
137.392	1
137.9594	76
138.9639	103
139.5188	3
139.7208	1
139.961	11
140.2922	2
140.3853	2
140.9544	160
141.2552	1
141.5072	1
141.6258	1
141.9711	128
142.5319	3
142.9796	217
143.3052	3
143.4227	1
143.9797	86
144.2916	1
144.9923	246
145.2473	1
145.4944	1
145.9798	52
146.2688	1
146.4527	2
146.5982	1
146.9905	167
147.3115	1
147.4234	1
147.9841	37
148.4836	2
149.0077	186
149.2455	1
149.3598	2
149.5598	1
149.6977	1
150.0087	12
150.3611	2
150.5194	2
150.9918	76
151.2646	1
151.3682	1
151.9663	64
152.2251	5
152.3648	2
152.5383	3
153.0028	447
153.5434	6
154.0036	121
154.608	2
154.9986	168
155.3289	1
155.4329	1
156.0142	99
156.2054	3
156.2897	1
156.5088	2
157.0227	194
157.4891	1
158.0259	53
158.248	3
158.3905	1
159.0273	228
159.3676	2
159.5218	1
159.7108	1
160.0261	38
160.25	1
160.4446	2
160.6536	2
161.0313	148
161.3012	1
161.5363	1
161.6976	2
162.0292	13
162.3219	1
162.4738	1
163.0417	43
163.2668	2
163.5119	1
163.6112	1
164.0385	10
164.3433	2
165.0177	129
165.405	2
165.6094	3
166.0292	43
166.3881	2
166.5542	2
167.0629	429
167.534	3
167.7868	2
168.0506	44
168.3036	2
168.5448	1
169.0592	139
169.3281	1
169.5021	2
169.7168	1
170.0671	61
170.3066	3
170.4023	1
170.7232	2
171.0731	121
171.3066	3
171.6826	2
172.0719	54
172.4064	2
172.5438	3
172.6977	2
173.0743	137
173.3761	2
173.6181	3
174.0706	24
174.2825	2
174.5247	1
175.0759	66
175.3093	1
175.4559	1
175.6618	2
175.7837	1
176.0448	13
176.3127	2
176.4767	1
176.64	1
177.0625	25
177.2631	1
177.4507	1
178.0314	64
178.5005	4
178.7124	1
179.0458	106
179.2936	1
180.0561	37
180.2426	3
180.5128	3
180.6441	2
180.7664	2
181.0608	105
181.3968	2
181.578	2
181.7115	1
182.0629	51
182.4281	1
183.0683	133
183.3799	1
183.6174	2
183.8002	2
184.0668	43
184.3883	2
184.5428	1
185.0619	98
185.3697	2
185.5728	1
186.0423	18
186.4051	1
186.5376	1
187.0615	68
187.3926	1
187.7182	1
188.0668	8
188.2453	1
188.4704	1
188.6747	2
189.0457	53
189.4982	1
189.802	2
190.0453	13
190.1865	3
190.4967	2
191.0456	49
191.31	1
191.4659	1
192.0499	38
192.3654	1
192.6634	1
193.0514	88
193.2841	2
194.0521	50
194.3477	1
195.0611	120
195.5243	1
195.7113	1
196.0595	43
196.2731	2
196.6591	1
197.069	126
197.3023	2
197.7472	2
198.049	26
198.6304	2
199.0618	66
199.3051	1
199.561	1
199.847	3
200.0681	15
200.4165	1
200.5242	2
200.7397	2
201.0589	34
201.3501	4
201.516	2
202.0229	31
202.4971	2
203.0414	44
203.3469	2
203.6819	1
204.0359	13
204.5211	1
205.0457	48
205.3495	1
205.454	1
205.7578	1
206.0568	29
206.5741	1
207.0635	85
207.4862	1
207.7426	2
208.0777	29
208.3426	2
208.5562	3
209.0721	107
209.3856	1
209.5937	1
210.062	34
210.3469	2
210.5213	1
210.7218	1
211.075	94
211.6239	2
212.0949	21
212.3342	2
212.5976	2
213.073	49
213.3582	1
213.5985	1
214.0776	14
214.2982	2
214.6851	3
215.0722	52
215.4219	1
215.5799	2
216.0461	18
216.3494	2
217.0522	30
217.3585	1
217.4904	1
217.6648	2
218.0877	23
218.4944	2
218.6999	2
219.0679	45
219.3208	1
219.6338	1
220.0903	26
220.356	1
221.099	46
221.3677	2
221.5657	2
222.1032	23
222.389	1
222.4916	2
222.6416	1
223.0867	56
223.4109	1
223.6232	6
224.0848	19
224.5479	1
225.096	56
225.4353	3
226.0801	15
226.4862	2
226.6223	1
226.7052	1
227.1206	39
227.3078	3
227.4056	1
227.5921	2
228.0835	15
228.39	2
229.1107	50
229.3591	2
229.6998	2
230.0838	17
230.4891	2
230.6879	2
231.1062	34
231.3739	2
231.5046	3
231.6339	4
232.1333	16
232.5354	2
233.1345	127
233.433	1
233.7472	1
233.8738	1
234.1333	16
234.2983	3
234.4864	1
234.673	1
235.1574	63
235.4476	1
236.116	12
236.539	1
236.735	2
237.1311	36
237.6452	2
238.121	6
238.7496	2
239.1411	32
239.5547	3
239.6357	1
240.1211	9
240.4588	3
240.8093	2
241.1392	23
241.4485	1
241.6078	1
241.7714	1
242.132	7
242.5276	1
242.7432	2
242.8243	1
243.1132	23
243.3238	1
243.4519	1
243.6057	1
244.0975	13
244.3481	2
244.7006	2
245.1235	32
245.3749	2
246.1442	30
246.348	3
247.114	36
247.4725	2
247.5673	1
247.7947	1
248.1369	15
248.5048	1
248.7294	2
249.1309	37
249.5752	2
249.802	2
250.1345	10
250.7174	1
251.1449	23
251.5346	1
251.7188	1
251.8537	1
252.1278	6
252.6055	1
253.1239	28
253.6467	1
254.0989	8
254.2947	1
254.4783	1
254.677	2
255.1386	14
255.4831	1
255.892	1
256.1214	10
256.3023	1
256.5397	1
256.7835	1
257.1325	27
257.3692	2
257.4779	1
257.601	1
258.1067	11
258.2233	4
258.4851	1
258.8816	3
259.142	21
259.3982	1
259.5786	2
259.7854	1
260.1613	12
260.7726	1
261.1478	25
261.3868	2
261.4842	1
262.1549	9
262.4041	1
262.5609	1
262.7485	1
263.1509	20
263.6107	1
263.7762	1
264.1115	7
264.3321	1
265.131	22
265.7173	1
265.8721	1
266.1423	7
266.5222	1
266.6864	1
266.8298	1
267.1718	8
267.4737	2
267.7355	1
268.1249	6
268.2935	2
268.4656	1
268.5697	1
268.8552	2
269.1451	12
269.7169	1
270.1267	7
270.5265	1
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271.1237	22
271.78	1
272.1642	7
272.4471	2
272.6274	1
272.8314	2
273.1532	29
273.8177	1
274.1769	11
274.3451	1
274.8934	3
275.173	24
275.669	1
276.1435	10
276.2916	3
276.4008	1
276.8093	1
277.1645	16
277.4206	1
277.7565	1
277.9025	1
278.1586	5
278.437	2
279.1709	19
279.4522	1
279.5601	1
279.6873	1
280.1501	7
280.4979	2
280.7595	2
281.1986	11
281.9261	1
282.1332	6
282.3395	3
282.5085	1
282.6696	1
283.1672	14
283.4125	1
283.6506	2
284.1692	9
284.4411	1
284.7268	1
285.1894	35
285.5392	1
286.1638	14
286.6879	1
286.8456	2
287.1947	21
287.8132	1
288.1819	8
288.3785	1
288.5989	1
289.1542	12
289.4978	1
289.6095	1
289.7305	1
290.1556	6
291.1716	12
291.4895	1
292.2017	6
292.4734	1
293.206	13
293.7245	1
293.9898	2
294.2012	3
294.6238	2
295.1526	13
296.1851	6
296.4352	1
296.5325	1
296.8337	1
297.1905	20
297.8083	1
298.1933	16
298.592	1
298.8386	1
299.2078	43
299.4919	1
299.6109	1
299.748	2
299.9564	2
300.1786	7
300.7614	1
300.8256	1
301.1957	16
301.4223	1
301.6654	1
301.7737	1
301.9367	1
302.2174	4
302.4982	1
302.6404	1
303.1506	15
303.4148	1
303.6733	1
304.1772	4
305.1418	8
305.3217	4
305.5369	1
305.7774	1
305.9702	1
306.1458	4
306.2693	1
307.1433	18
307.2987	6
307.6412	1
307.7922	3
308.1072	17
308.6572	1
309.2057	6
309.406	3
309.5628	1
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310.2033	5
311.2011	20
311.7102	1
311.8643	1
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312.4306	2
312.6722	1
312.8624	1
313.1836	11
313.5085	1
313.7914	1
313.8984	1
314.1683	3
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314.5685	1
315.1503	7
316.1731	5
316.7392	1
317.1606	10
317.5798	1
317.6877	1
318.1034	2
318.3018	3
318.916	1
319.1796	7
319.444	1
319.7193	1
320.2264	3
320.7372	1
320.8416	1
321.2024	7
321.5532	1
321.7213	1
322.1322	2
322.3308	3
322.9724	2
323.1681	8
323.5124	1
323.8162	2
323.946	1
324.136	3
324.2476	4
324.7769	2
325.199	11
325.4006	2
326.1796	3
326.2986	2
326.5583	1
327.172	4
327.7343	1
327.857	2
328.1131	3
328.7946	1
329.1799	8
329.4209	1
329.958	1
330.1983	4
330.2992	2
330.5308	1
330.9875	4
331.2133	7
331.3629	4
331.4427	1
332.1573	5
332.3076	2
332.9641	1
333.2009	8
333.376	2
334.0232	1
334.2281	3
334.4715	1
335.1799	5
336.033	1
336.2307	3
336.5803	1
336.9444	1
337.1915	6
337.2911	2
337.869	1
338.0813	1
338.2507	1
339.2163	6
339.3421	4
339.5232	1
339.7871	1
340.2264	2
341.2443	4
341.9088	1
342.0831	1
342.2981	1
343.1813	4
343.4407	1
344.2682	2
345.0209	4
345.2077	7
345.3799	5
345.8072	1
345.9715	1
346.1481	3
346.2963	3
346.5049	3
346.7477	2
347.2776	8
347.4586	1
347.7647	1
348.2438	2
349.2501	7
350.0653	1
350.1759	2
350.3628	4
350.5868	2
350.7359	2
351.2058	7
351.4495	1
351.7499	1
351.9638	1
352.2628	3
352.9009	1
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353.4052	2
354.2457	2
354.8469	1
355.1839	5
355.3214	4
355.879	1
356.2954	3
356.6791	1
357.0293	3
357.2092	3
357.349	1
358.276	1
358.6576	1
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359.4821	2
359.8215	2
360.1245	2
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361.5139	1
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363.3116	6
364.2424	7
364.5318	1
364.6368	1
364.7964	1
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365.6443	1
366.1911	5
366.3304	3
366.6337	1
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367.1362	1
367.2718	3
367.4045	2
367.6941	1
368.2491	4
368.4037	2
368.4949	1
368.6743	1
368.8005	1
369.004	1
369.3183	9
369.9529	1
370.3037	1
370.4514	1
370.6225	1
370.7855	1
371.2812	6
371.437	2
371.5542	2
371.7704	1
372.1227	2
372.2945	2
372.8668	1
373.0277	1
373.2912	6
373.415	1
373.5264	1
373.7973	1
374.2197	2
374.4782	3
374.7367	2
375.2371	5
375.4555	1
375.6668	1
375.9792	1
376.2546	2
376.7682	1
377.3029	4
377.4814	2
378.0409	2
378.2726	5
378.3863	4
378.72	1
379.2578	5
379.4998	1
379.5901	1
379.8357	1
380.3153	4
380.4603	2
380.7176	1
380.8248	1
381.2862	5
381.4713	3
381.709	1
381.9007	1
382.1748	3
382.3593	3
382.5831	2
383.2633	4
383.7139	1
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385.1097	1
385.2635	3
385.4188	1
385.5449	1
385.7767	1
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386.0647	1
386.3155	3
386.9301	1
387.0446	1
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387.4077	2
387.5003	1
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389.3111	7
389.4912	1
389.8465	1
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390.2353	5
390.3498	3
390.4176	2
391.2522	7
391.4834	2
391.6366	1
392.0905	1
392.3976	3
392.9091	1
393.2375	4
393.4681	2
394.2431	3
394.7161	1
394.9737	2
395.1854	1
395.3562	2
395.5423	1
395.8153	2
396.2854	2
396.9111	1
397.2433	11
397.8441	1
398.1041	1
398.3407	2
398.5196	1
399.2272	1
399.4171	1
399.9721	1
400.4519	2
400.877	1
401.2057	4
401.3774	4
401.5637	1
401.6638	1
402.0049	1
402.105	1
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403.0145	3
403.3243	9
403.7839	1
403.9637	1
404.1975	2
404.3714	5
404.861	1
405.1745	3
405.3784	2
405.4668	1
405.6737	1
406.1962	2
406.4711	1
406.8263	1
407.3102	1
408.3724	2
408.5537	2
409.1766	1
409.4215	2
409.5692	2
410.3633	2
411.2409	3
411.4837	1
411.6739	1
412.1953	1
412.3708	1
413.0291	1
413.2318	6
413.3145	3
413.4549	2
413.6758	1
414.3971	3
414.572	2
415.2473	3
416.2512	2
416.8655	1
417.301	6
417.4991	2
417.6036	1
417.7651	1
418.0647	1
418.3146	11
418.4879	3
418.8204	1
419.2502	11
419.4614	8
419.9847	1
420.1828	2
420.3159	4
420.5674	2
421.1046	1
421.4051	1
421.6427	1
422.2028	3
423.3537	2
424.3599	1
424.6809	1
425.0159	1
425.3253	3
425.7437	1
426.2871	3
426.9798	1
427.3485	4
427.6324	2
428.0406	1
428.3478	3
428.5527	1
428.7349	1
429.269	4
429.8302	1
430.2634	1
430.4764	1
430.7837	1
430.9506	1
431.3268	8
431.741	1
431.9034	1
432.3719	4
432.6954	1
433.3549	16
433.797	1
433.9185	1
434.0837	1
434.251	4
434.4372	1
434.744	1
435.2708	3
435.487	1
436.1497	1
436.3455	1
437.0966	2
437.4356	1
437.6621	1
438.444	1
438.835	1
439.0813	1
439.2838	1
439.3963	1
439.514	1
440.0022	1
440.193	1
440.2982	2
440.8442	1
441.0175	1
441.2528	4
441.4407	3
441.5204	2
441.785	1
441.9656	2
442.4429	5
442.6681	1
442.8406	1
443.3612	18
443.7334	1
443.8884	1
444.1611	4
444.4141	2
444.8718	1
445.3428	16
445.6514	1
445.8049	1
446.3183	12
446.4726	6
446.7052	3
446.8515	1
447.3225	18
448.3465	9
448.6186	1
449.2375	3
449.4299	1
449.904	1
450.2368	1
451.1177	1
451.2728	1
451.7001	1
452.5929	1
453.3049	2
453.4212	1
454.2358	1
455.0848	2
455.2912	3
455.491	1
456.2984	3
456.4617	2
456.6425	1
457.223	2
457.3526	1
457.8043	1
457.9675	1
458.2516	2
458.4581	3
458.6645	1
459.0123	1
459.2964	11
459.5981	4
459.8046	2
460.3311	40
461.338	99
462.3545	75
462.8731	2
463.0013	1
463.2547	3
463.6964	1
463.9388	1
464.1307	2
464.2926	1
464.6076	1
465.2486	1
465.5761	1
465.7739	1
466.0984	1
466.275	1
467.5389	1
467.8664	1
468.2548	3
468.3676	1
468.501	1
468.8733	1
469.1554	2
469.2873	2
469.5321	1
469.9279	1
470.1402	1
471.3786	3
471.5469	1
471.7034	1
471.9697	1
472.3772	1
472.5177	1
472.618	1
472.7248	1
472.994	2
473.1389	3
473.3928	1
473.7828	2
473.9657	2
474.3213	5
474.5072	1
474.5979	1
475.315	2
475.4285	2
475.5982	1
476.1566	1
477.2398	1
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477.4418	2
478.1833	2
478.5266	1
479.1846	1
479.4482	1
479.6246	2
480.211	1
480.763	1
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481.0339	1
481.8026	1
482.0618	2
482.3379	1
482.4909	1
482.611	3
482.7926	1
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483.9583	1
484.6504	1
485.2428	1
485.7636	1
485.9606	1
486.0953	2
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486.5634	4
486.7699	4
487.0182	3
487.3757	2
487.5295	2
487.6145	1
487.7764	2
487.8789	2
488.2012	3
488.9118	1
489.0481	1
489.2605	2
489.9763	2
490.1602	2
490.9866	2
491.5068	1
491.7296	1
491.9817	1
492.4184	1
493.2083	1
493.4729	2
494.0394	1
494.5494	1
494.7803	1
495.0442	1
496.6479	1
496.8619	1
497.3809	2
497.5912	1
498.2085	1
498.3375	2
498.4387	2
498.9924	1
499.2121	2
499.6237	3
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500.0243	3
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500.3429	3
500.5385	1
500.6871	2
500.8776	4
501.1237	2
501.2826	1
501.4906	3
501.577	1
501.7111	1
501.9418	1
502.2289	2
502.4348	2
502.6326	2
502.7959	1
503.1754	2
503.3395	1
503.5182	1
504.2926	1
504.5592	1
505.4743	1
506.3323	1
506.5778	2
507.1009	1
507.2577	1
507.4226	2
508.3437	17
508.5291	11
508.9051	1
509.144	1
509.3404	2
509.5222	1
509.8922	1
510.6919	2
511.7341	1
512.3279	1
512.4385	1
513.2222	1
513.4311	1
513.5733	2
514.1033	1
514.3196	3
514.4523	3
514.5688	3
514.8394	1
515.0916	1
515.2778	1
515.4186	1
515.857	2
516.3834	5
516.5352	3
516.7296	3
516.8359	2
517.0477	1
517.2172	1
517.4781	2
517.6674	1
518.0413	2
518.3376	2
518.4623	1
518.5986	1
518.845	1
519.4427	3
519.6591	2
520.0184	1
520.1123	1
520.3976	1
520.8223	1
521.0731	1
521.3518	2
521.5256	2
521.6796	2
522.4161	42
522.8195	1
523.0132	1
523.2471	2
523.3689	2
523.5178	3
524.076	1
524.1707	1
524.3534	1
524.6696	1
524.9902	1
525.4978	1
526.1624	1
526.3761	1
527.4464	1
528.2619	1
528.5203	2
529.2261	2
529.5629	1
530.0586	1
530.3243	1
531.523	2
532.0143	1
533.356	1
533.4475	1
533.7565	1
534.029	1
534.4537	15
534.7592	1
535.0858	2
535.4528	16
535.6256	7
535.8182	1
536.3222	1
536.4775	2
536.736	1
537.2253	1
537.366	1
537.6436	1
537.7689	1
538.1249	1
538.412	1
538.949	1
539.3226	1
539.541	2
540.2744	2
540.6274	1
540.7366	2
541.4129	2
541.7419	1
542.2115	1
542.3259	1
542.9391	1
544.3102	1
544.5293	1
544.7565	1
545.2343	1
546.0456	1
546.1761	1
546.4113	1
546.5579	2
546.6986	1
547.7181	1
548.1594	1
548.6534	1
548.7722	1
548.9144	1
549.5814	2
549.731	1
549.9164	1
550.39	1
550.5571	1
550.6531	1
550.8079	1
551.225	1
551.7374	1
552.3173	1
552.4266	1
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552.7118	1
553.1993	1
553.4553	2
553.6781	1
554.5045	1
554.6438	1
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555.2407	1
555.4577	1
555.6278	1
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555.8713	1
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556.4264	2
556.6647	3
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568.9506	1
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571.535	2
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572.5392	2
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572.9542	3
573.2332	5
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585.0616	10
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601.3524	9
602.0454	12
602.9201	10
603.5494	11
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606.1709	14
607.0868	16
607.873	18
614.4901	999
615.2538	418
616.0403	194
616.9581	97
617.9463	55
618.6002	34
619.2723	22
620.0077	14
620.4479	11
621.0198	9
621.4718	9
621.674	5
621.9384	6
622.3002	6
622.5434	6
622.843	5
623.2949	3
623.4678	2

NAME: Amarouciaxanthin B; FAB-EBEB; MS2; m/z
PRECURSORMZ: 596.39
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C(CC(O)(C=2C)C(CC(C2)=O)(C)C)=O)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t34-,40-/m1/s1
INCHIKEY: InChIKey=XUKJTNSSWNXSQU-OMEVNMJGSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000143; CHEMSPIDER 4945158; PUBCHEM 6440922;
Comment: PrecursorMz=596.39, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1582
11.9753	1
12.9751	1
14.9789	1
25.966	1
26.9636	13
28.97	14
30.951	2
36.9449	2
37.9553	3
38.9539	29
39.9728	4
40.9735	46
41.9661	5
42.3614	1
42.9538	91
43.9645	1
44.9587	1
48.9497	1
49.9541	6
50.9566	20
51.9641	7
52.9698	37
53.9726	3
54.9813	59
55.9976	3
56.9945	19
58.0102	1
58.9801	5
59.862	1
59.9816	1
60.941	1
61.9584	7
62.954	17
63.1077	1
63.235	1
63.4697	1
63.9527	3
64.9641	33
65.483	1
65.6654	1
65.97	8
66.9748	54
67.1931	1
67.9567	6
68.9761	71
69.9774	1
70.9738	24
72.9817	1
73.93	7
74.933	13
75.1693	1
75.9639	7
76.9575	97
77.3022	1
77.9643	25
78.6822	1
78.9664	76
79.1647	1
79.9775	10
80.4714	1
80.633	1
80.9845	57
81.9758	4
82.9771	47
83.4439	1
83.9799	2
84.9801	47
85.3225	1
85.9363	4
86.9495	9
87.4237	1
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425.3087	34
425.7643	1
425.9294	2
426.2286	7
426.4341	6
426.6006	1
426.7427	2
427.2654	19
427.6426	3
428.2793	25
428.567	2
428.7495	1
428.8981	2
429.2778	24
429.4363	11
429.7078	1
430.2301	1
430.3792	2
430.547	1
431.3935	2
431.7588	1
432.0182	1
432.1284	1
432.346	1
432.467	1
432.6515	1
432.7718	1
433.3252	3
434.0227	1
435.1419	1
435.96	2
436.3484	1
436.8501	1
437.1377	1
437.2538	1
437.4138	1
437.6906	1
438.1282	1
438.4433	1
438.8095	1
438.9176	1
439.2399	2
439.4137	2
439.6494	1
439.8535	2
440.1902	3
440.3972	3
440.6077	1
440.7014	1
440.819	1
441.1911	11
441.305	6
441.5394	1
442.2735	41
443.284	131
443.7463	3
444.3075	65
444.6407	3
444.8276	2
445.0043	2
445.251	1
445.4335	2
445.5591	1
445.8505	2
446.0403	1
446.1881	2
446.2964	2
446.5222	1
446.8432	1
447.6816	1
447.7906	1
449.044	1
449.2634	1
451.2668	1
451.9186	1
452.1438	1
452.2478	1
453.2267	1
453.7183	1
454.3933	1
455.1911	1
455.5413	1
455.8633	1
456.984	1
457.1718	3
457.3957	1
458.0557	1
458.2681	1
458.4421	1
459.2438	1
459.7949	1
460.0441	1
460.8438	1
461.4889	1
462.035	1
462.2872	1
463.1693	1
463.4359	2
464.6606	1
465.6233	1
466.2093	1
466.4064	1
467.0964	2
467.4017	1
467.6414	1
467.8204	1
468.0773	2
468.2917	1
468.4671	2
468.6339	1
468.8432	2
469.1501	3
469.3175	2
469.5435	2
469.6922	1
469.8546	1
470.0821	1
470.3189	2
471.1643	1
472.2936	1
472.7609	1
473.0945	1
473.1949	1
473.4469	1
474.0839	1
475.0487	1
475.7407	1
476.2246	1
476.588	1
476.723	1
477.1658	1
478.9827	1
479.1763	1
479.2797	1
479.7897	1
480.0968	1
480.4169	1
481.159	2
481.3635	2
481.4813	1
481.6901	3
481.9907	2
482.1678	2
482.4684	3
482.683	1
482.8644	1
483.113	1
483.2684	1
483.3956	1
483.577	1
484.0193	1
484.2932	2
484.4927	1
484.9618	1
486.1696	1
486.4559	2
486.5397	1
487.1173	1
487.9689	1
488.3376	1
489.4359	2
490.211	1
490.4648	1
491.9277	1
493.131	1
493.814	1
494.437	2
494.6392	1
495.515	1
495.8934	1
496.0956	1
496.2407	1
496.3678	3
496.4675	1
497.2575	1
497.5333	1
498.3509	2
498.4801	1
499.2002	1
499.4544	3
499.5902	2
499.8986	1
501.016	2
501.1685	1
501.4711	3
501.6307	1
501.8648	1
502.1313	1
502.3611	2
502.6038	1
503.1933	2
503.358	1
503.4881	2
504.3247	4
504.5552	3
504.6932	1
505.1346	1
505.2741	1
505.4779	1
505.8782	1
505.967	1
506.2004	2
506.3934	1
506.6586	1
506.8457	1
506.9245	1
507.215	1
507.512	3
507.6471	1
507.7816	1
508.2758	2
508.5115	1
508.8287	1
509.2472	1
509.425	1
509.5623	1
509.9837	1
510.2114	2
510.8503	1
511.3086	1
511.4734	1
511.6461	1
512.3474	2
512.6459	1
512.857	1
513.1389	1
513.3637	3
514.2833	2
514.5566	1
515.007	1
515.3143	1
516.0453	1
516.1415	1
516.545	1
516.7901	1
517.3411	3
517.5269	5
517.8914	2
518.0563	1
518.1662	1
518.3347	2
518.5212	2
519.1179	1
519.2654	2
519.4556	1
519.6499	2
519.8375	1
519.9818	1
520.2198	2
521.673	1
522.3636	2
522.6104	1
522.8802	1
523.3262	1
524.1857	1
524.3762	2
524.5782	2
524.7897	1
525.051	2
525.3419	1
525.4883	1
525.7193	1
525.8636	1
525.9589	1
526.8417	1
527.1008	1
527.2249	2
528.1171	1
528.3734	2
528.7812	1
528.9617	1
529.145	1
529.2909	3
529.6554	2
529.8345	1
530.207	2
530.3737	1
530.651	1
530.8264	1
530.9924	1
531.108	1
531.2769	1
531.7051	1
531.7989	1
532.1527	1
532.2877	2
532.5065	1
532.8488	2
532.9462	1
533.3643	1
533.5455	2
533.6582	1
533.7701	2
533.9001	2
534.0243	1
534.1362	1
534.3146	2
534.7117	2
534.8489	1
535.4656	2
535.5848	1
535.7422	1
535.9365	2
536.4066	2
536.7988	1
536.988	1
537.1686	2
537.3477	3
537.516	4
537.7543	1
538.0259	3
538.4362	3
538.8045	2
538.9172	1
539.1519	1
539.3751	1
539.5659	1
539.9927	1
540.156	2
540.3243	3
540.4637	2
540.7823	1
540.8675	1
541.1528	1
541.3869	1
541.4982	1
541.6238	1
541.85	1
542.4373	1
543.2219	1
544.2053	1
544.3309	1
544.9964	1
545.1959	1
545.383	4
545.5549	5
545.8389	1
546.0825	1
546.3101	2
546.5623	1
546.8571	2
547.0717	1
547.454	1
547.5674	2
547.7214	1
548.2019	1
548.4288	1
548.7237	2
549.0374	2
549.1581	2
549.3351	1
549.4782	2
549.6863	2
549.8511	1
550.0123	2
550.2588	2
550.4221	1
550.7069	4
550.8702	2
551.0235	1
551.2577	3
551.4456	4
551.7398	3
552.1185	4
552.3217	3
552.4742	3
552.5884	3
552.7575	3
552.9354	2
553.0503	1
553.3929	5
553.8137	4
554.1078	5
554.3103	3
554.4086	1
554.5568	2
554.9205	6
555.1547	3
555.3882	4
555.6014	4
556.0605	4
556.2579	3
556.6122	3
556.7604	4
556.8855	2
557.0106	1
557.1761	2
557.4357	2
557.5897	3
557.8283	5
557.9961	4
558.1718	3
558.2911	2
558.4401	5
558.5499	2
558.8204	1
559.0431	3
559.1884	2
559.3714	4
559.5919	5
559.8277	3
560.0699	6
560.2558	4
560.3968	2
560.6036	2
560.8018	1
560.9934	2
561.1851	2
561.4461	4
561.7101	2
561.8959	3
562.0695	2
562.3313	2
562.5389	3
562.7197	1
562.9135	2
563.4017	16
563.8074	6
563.9485	3
564.1962	1
564.9405	2
565.1347	2
565.2928	4
565.4271	3
565.822	6
566.1829	8
566.5858	6
567.1092	8
567.6521	9
568.0441	7
568.3546	9
568.7813	12
569.0174	9
569.3972	10
569.834	9
570.2175	11
570.5872	12
570.871	8
571.4212	18
572.8381	16
574.146	17
578.4739	397
579.283	23
579.7504	16
580.936	12
581.4727	64
581.7191	30
581.9778	19
582.3115	14
582.5905	8
582.9011	13
583.1533	12
583.3961	15
583.7747	14
584.0933	12
584.7957	14
585.506	15
586.1736	14
586.9628	18
587.9001	21
596.4753	999
597.3548	417
598.0979	177
598.9847	88
599.9077	42
600.3244	27
601.0423	18
601.5103	16
601.7999	9
602.1878	9
602.6364	8
603.0964	5
603.3225	4
603.5038	3
603.93	3

NAME: Anhydrorhodovibrin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 566.45
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(C)=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)C)C)C=C(C)C
INCHI: InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-18,20-31H,19,32-33H2,1-11H3/b13-12+,23-14+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
INCHIKEY: InChIKey=AACXJFORHWGYIN-PPPGVCINSA-N
COLLISIONENERGY: 3
FORMULA: C41H58O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000144; CHEMSPIDER 4519643; PUBCHEM 5368308;
Comment: PrecursorMz=566.45, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1062
1.875	1
12.7857	1
14.9757	3
25.9518	1
26.9503	8
28.9614	4
38.9544	6
39.9463	2
40.9693	19
41.9689	1
42.9636	6
44.9114	1
49.7995	1
49.9404	2
50.9432	1
52.964	3
54.9819	4
57.0354	1
61.9421	1
62.9543	3
63.9329	1
64.7844	1
64.9579	5
65.9798	1
66.9703	4
67.9046	1
68.9923	28
72.969	337
73.9669	1
74.9397	1
75.9538	1
76.6361	1
76.9373	13
77.3238	1
77.9313	3
78.9587	12
79.9528	3
80.7143	1
80.9767	17
81.9953	1
82.9659	3
84.9787	2
87.8772	1
88.5802	1
88.9099	4
89.2314	1
89.6633	1
89.9619	1
90.923	32
91.1313	1
91.6189	1
91.7404	1
91.9581	5
92.2765	1
92.6793	2
92.9563	32
93.9833	3
94.964	7
96.9842	1
100.9651	1
101.1043	1
101.1801	1
101.3231	1
101.5593	1
101.9313	4
102.3085	1
102.5309	1
102.7602	1
102.9575	7
103.6399	1
103.7929	1
103.9453	9
104.9591	74
105.1217	3
105.6359	1
105.9355	3
106.6121	2
106.9798	24
107.9792	1
108.9721	5
110.9455	1
112.2503	1
112.8316	1
113.0644	1
113.5045	1
113.8682	2
114.0008	1
114.141	1
114.473	1
114.9021	29
115.2118	1
115.6168	1
115.9067	9
116.9115	31
117.2064	1
117.9558	7
118.9402	70
119.9774	6
120.3167	1
120.4473	1
120.7126	1
120.9748	14
121.8756	1
122.0047	1
122.2909	1
122.7993	1
122.9813	4
123.9331	2
124.9199	2
125.144	1
125.6856	1
125.9239	1
126.8954	10
127.0669	1
127.1795	1
127.3441	1
127.5137	1
127.9019	36
128.2127	1
128.895	50
129.556	1
129.6967	3
129.9189	18
130.924	54
131.9401	14
132.9425	43
133.4126	1
133.539	1
133.9093	3
134.9703	7
135.9084	2
136.9595	1
137.9249	1
138.9049	6
139.4044	1
139.8509	2
140.0401	2
140.1044	1
140.2371	1
140.3509	1
140.5584	2
140.9091	28
141.1935	1
141.3947	1
141.5535	1
141.9066	34
142.1952	1
142.3744	1
142.9142	62
143.2461	1
143.3564	1
143.6461	1
143.9313	17
144.9331	77
145.2475	1
145.6567	1
145.9065	4
146.9725	9
147.1362	1
147.8285	1
148.0081	1
148.7181	1
148.9371	2
149.5315	1
149.9103	2
150.8745	7
151.5508	1
151.7494	3
151.9105	11
152.1092	1
152.2033	1
152.3289	1
152.4882	1
152.6474	2
152.9212	16
153.3789	1
153.6384	1
153.923	11
154.149	1
154.5385	1
154.9341	39
155.5509	1
155.9508	29
156.3832	1
156.5602	2
156.6969	5
156.9717	58
157.4646	1
157.9141	8
158.4934	1
158.7051	1
158.9916	23
159.6111	1
160.0018	1
160.8134	1
161.0109	3
161.7521	1
161.9617	1
162.1607	1
162.5529	1
162.7208	1
162.9451	3
163.0553	2
163.224	1
163.4551	1
163.6729	1
163.7513	1
163.9904	3
164.0874	2
164.2296	1
164.5858	1
164.9435	37
165.9698	17
166.1441	1
166.5854	2
166.9529	23
167.3052	1
167.9732	9
168.2934	1
168.962	35
169.4666	1
169.5737	1
169.6967	2
169.9748	13
170.187	1
170.551	1
170.7021	2
170.9977	25
171.2606	1
172.0186	6
172.4177	1
173.0023	14
173.3263	1
173.4817	1
173.9299	1
174.044	1
174.497	1
174.979	4
175.1025	1
175.5478	1
175.7963	2
175.8932	2
175.984	1
176.3715	1
176.7043	1
176.9022	2
177.0693	1
177.2979	1
177.4263	1
177.9353	13
178.1058	1
178.4946	2
178.9369	31
179.4852	1
179.7102	1
179.9647	12
180.648	1
180.9664	38
181.6857	2
181.9693	12
182.2014	1
182.3999	1
182.6582	1
182.9836	36
183.2776	1
183.5253	1
183.6824	2
184.0026	8
184.4264	1
184.6984	1
185.0008	14
185.7978	1
186.0089	5
186.9733	3
187.0957	2
187.9072	2
188.0109	1
188.1226	1
188.3259	1
188.9205	9
189.2357	1
189.6615	1
189.896	3
190.0415	2
190.243	1
190.4722	1
190.5713	1
190.9232	10
191.6448	1
191.9382	8
192.2249	1
192.4341	1
192.6541	3
192.9552	22
193.3595	1
193.5439	1
193.9626	15
194.2375	1
194.557	1
194.9584	25
195.9175	9
196.5511	1
196.7121	1
196.9908	33
197.3555	1
197.5666	1
197.9964	9
198.4872	1
198.9977	13
199.3783	1
199.6324	1
199.8261	1
200.0396	2
200.1554	2
200.5044	1
200.9471	3
201.5023	1
201.9411	8
202.6744	2
202.9323	10
203.6151	2
203.983	4
204.4902	1
204.9548	10
205.5656	1
205.7735	2
205.974	8
206.2689	1
206.4735	1
206.5612	1
206.7434	3
206.9739	20
207.8403	2
207.9764	8
208.2335	1
208.4064	1
208.9841	26
210.0059	5
210.9996	11
211.8561	1
212.0449	1
212.3366	1
212.7606	1
213.0122	4
213.7733	1
213.9418	2
214.025	2
214.246	1
214.6814	1
214.7973	1
214.9837	8
215.2396	1
215.4471	1
215.9612	5
216.7287	2
216.9514	5
217.1044	2
217.5758	1
218.0104	3
218.4314	1
218.6104	2
218.998	14
219.6339	1
219.9841	7
221.0048	15
221.7254	1
222.0286	6
222.1224	4
222.6324	1
223.0276	10
223.5392	1
223.6282	1
223.7741	1
224.0495	2
224.1667	2
224.671	1
225.0657	5
225.4297	1
225.972	4
226.1187	1
226.236	1
226.6138	1
227.1022	3
227.4438	1
227.5968	1
227.8047	1
227.9742	3
228.119	1
228.5157	1
228.9695	5
229.8477	1
229.9998	4
230.1059	1
230.6647	1
230.9839	7
231.6306	1
231.8499	2
232.0129	3
232.296	1
232.664	1
232.7689	1
233.0259	10
233.4441	1
234.0304	3
234.3465	1
234.8136	2
235.0599	9
235.8483	2
236.0068	2
236.1098	2
236.8723	1
237.0584	5
237.9572	1
238.3645	1
238.9738	3
239.3077	1
239.9969	1
240.089	1
240.3495	1
241.0238	3
241.1971	1
242.0154	5
242.9894	6
243.1449	2
243.4586	1
243.6292	1
243.9726	2
244.1055	1
244.3498	1
244.517	1
245.003	6
246.0317	3
246.6282	2
247.0181	5
247.3501	1
248.0261	3
249.0214	6
249.4412	1
249.799	1
249.9763	2
250.1624	1
250.9804	2
251.1432	1
251.6944	1
251.9794	3
252.107	1
252.5439	1
252.9297	2
253.0629	3
253.8899	1
254.0949	1
254.2599	1
254.7384	2
254.8365	1
255.0119	2
255.8918	1
256.0824	3
256.2986	1
256.9861	3
258.0759	2
259.0327	4
259.124	1
260.0112	1
260.1779	1
260.6593	1
261.0418	7
261.3587	1
261.5718	1
261.9987	1
262.162	1
262.425	1
262.8133	1
263.0563	3
263.2169	1
263.7832	1
263.9459	1
264.1169	1
265.0865	5
265.9967	2
267.1053	4
267.9135	1
268.023	2
268.6004	1
268.8466	1
269.0483	4
269.1676	3
269.798	1
270.056	3
270.9855	4
271.1201	1
271.7209	1
272.0688	2
272.9994	2
273.1227	2
273.701	1
273.8763	1
274.0238	2
274.6535	1
275.0526	4
275.2494	2
275.8703	2
276.0893	2
276.6466	1
277.0806	4
278.0076	3
278.095	1
278.8856	1
279.0111	3
279.1616	1
279.3163	1
279.489	1
280.0593	2
281.0377	3
281.1688	1
281.2826	1
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282.144	1
283.0298	2
283.1423	1
284.0061	1
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285.5669	1
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288.6136	1
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292.613	1
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296.9562	1
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297.2895	1
297.5872	1
297.7424	1
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299.0215	4
299.948	1
300.1304	1
300.6254	1
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301.5515	1
301.8691	1
302.0223	2
302.1393	2
303.0288	4
303.118	2
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304.2041	1
304.9065	1
305.0961	1
305.6244	1
306.1332	1
306.6476	1
306.9537	2
307.0952	1
307.1935	1
307.9689	1
309.0401	1
309.9727	1
311.052	3
311.172	1
312.0163	1
312.8462	1
312.9537	1
313.0416	1
313.9219	1
314.0099	1
314.9874	1
315.7863	2
316.1606	1
316.3534	1
317.1364	2
317.9734	1
318.1138	1
318.8503	1
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319.1682	1
320.1223	1
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321.0569	1
322.0839	2
322.372	1
322.9286	1
323.5398	1
323.8896	1
325.8399	1
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326.6586	1
327.054	2
327.4928	1
328.1221	2
329.0433	1
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331.0179	1
331.1495	3
331.2565	1
332.1019	1
332.2859	1
333.2546	2
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336.0523	2
337.9827	1
338.1473	1
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340.9515	2
341.2248	1
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342.8623	1
343.0124	1
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343.6069	1
344.0704	1
344.3032	1
345.1531	1
345.9962	1
346.1947	2
346.8204	1
347.0786	2
347.5956	1
347.9829	1
349.0487	1
350.0979	1
350.5338	1
351.9995	1
353.045	1
353.2514	1
354.2149	1
354.4073	1
354.7528	1
354.8708	1
355.0717	1
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356.3291	1
357.0976	2
357.2023	2
358.0223	1
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364.2111	1
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365.1188	2
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367.9963	1
369.025	1
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370.9842	1
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372.3458	1
373.0895	1
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376.1235	1
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380.0505	2
380.264	1
381.0219	1
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383.692	1
383.8705	1
384.0237	2
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384.2703	1
384.4165	1
385.1058	1
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386.1846	1
387.0294	2
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388.0107	1
389.7796	1
390.0208	1
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393.3515	1
393.9713	1
394.8274	1
395.0955	3
396.0305	1
396.1664	1
397.0016	1
397.1205	1
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398.9877	1
399.2193	2
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404.4622	1
405.5953	1
406.0873	1
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408.0862	2
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408.911	2
409.032	1
409.1543	1
409.2788	1
410.122	2
410.2662	1
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411.1263	2
412.2159	2
412.8005	1
413.262	1
413.4154	1
413.5068	1
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416.5691	1
417.0195	1
417.1265	1
417.2271	1
418.2012	1
418.3568	1
418.9129	1
421.3623	1
421.4544	1
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422.1405	1
422.3093	1
422.7719	1
422.8936	1
422.9969	2
423.1312	4
423.2458	3
424.2085	7
426.12	1
426.6707	1
428.3132	1
431.1971	1
432.3533	1
434.3556	1
434.7646	1
435.2242	1
436.9807	1
437.1384	2
437.3975	1
438.0037	1
439.2155	1
441.2529	1
441.5733	1
442.0706	1
442.2185	3
443.3357	3
443.9978	1
446.3503	1
447.2388	1
448.0288	1
450.0331	1
450.1755	1
451.0255	2
451.1933	2
451.3336	1
451.6881	2
451.9842	1
452.4213	1
452.5108	1
453.2236	1
453.3314	1
453.6861	1
455.8795	1
458.4998	1
458.8649	1
460.0581	1
460.1594	1
460.3199	3
462.2366	1
463.0586	1
463.5364	1
464.9082	2
465.1489	1
465.2615	2
465.9295	1
466.0907	1
466.2294	1
466.3575	3
467.0551	1
467.3649	1
468.2209	1
468.5983	1
469.2777	1
470.4649	1
472.1317	2
472.25	2
473.0282	1
473.1663	1
473.3811	1
473.5057	1
473.7015	1
473.9044	2
474.258	32
474.7144	3
474.8236	2
475.983	1
476.1197	1
476.2648	1
476.8044	1
476.8939	1
477.0742	1
477.2271	1
477.3913	1
477.902	2
478.1409	5
478.2755	3
478.6538	1
479.1223	1
479.2626	1
479.4281	1
479.7206	1
479.9637	2
480.1433	1
481.0967	1
481.3166	1
481.9452	1
482.0876	1
482.2793	2
482.4167	1
483.0789	1
483.2487	1
484.3284	1
485.0392	1
486.9271	1
487.2462	1
487.4104	1
489.9398	1
490.2499	1
490.3929	1
490.6283	1
491.1322	1
491.5035	1
491.925	1
492.1709	3
492.5459	1
492.7249	2
493.2499	39
493.6355	2
494.162	1
494.833	1
495.0106	2
495.3448	1
495.6028	1
495.7769	1
495.9059	1
496.1462	1
496.3218	2
497.2432	11
498.3867	2
500.277	1
501.1337	1
502.9553	1
503.5498	1
503.87	1
504.0407	1
504.808	1
506.0735	1
506.2117	1
506.4692	1
506.7824	1
506.9735	1
507.5252	1
509.4645	1
510.2493	1
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510.5618	1
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518.1343	1
518.404	1
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519.9532	1
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527.3911	1
528.1668	1
528.4282	1
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530.0037	1
530.3025	2
530.6978	1
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532.3363	1
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533.8536	1
534.0362	1
534.3012	5
534.5056	2
534.9525	1
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535.2823	6
535.4734	4
535.799	1
536.2783	11
537.1637	1
537.4534	1
537.7601	1
538.2754	1
538.9324	1
539.8229	1
540.3777	1
541.2407	1
541.7808	1
543.165	1
543.6043	1
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544.6106	1
544.782	1
545.0013	1
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546.6501	3
546.933	1
547.1587	1
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548.0424	9
548.271	6
548.4543	3
549.0003	3
549.3636	1
549.4447	1
549.6379	4
549.7106	1
549.8404	2
550.0069	1
550.2911	2
550.5726	4
550.7666	2
551.1518	5
551.4516	3
551.8248	2
552.1218	1
552.329	3
552.4761	3
552.6415	2
552.944	2
553.1896	1
553.4831	1
553.6991	1
554.0165	2
554.5358	1
555.2029	2
555.3071	1
555.4598	1
555.597	1
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555.9714	2
556.1059	2
556.1924	1
556.4803	4
556.7386	2
556.9948	2
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557.3298	1
557.593	3
557.7887	2
557.9083	2
558.1357	2
558.2856	1
558.4088	1
558.6072	6
558.9106	3
559.2119	2
559.5976	3
559.8172	4
559.9045	2
560.1143	2
560.2867	2
560.6211	4
560.9006	2
561.0371	1
561.318	3
561.5081	4
561.7819	3
561.9945	6
562.3423	7
562.5696	4
562.8041	9
562.9329	7
563.2054	12
566.3188	999
566.8201	96
567.5686	48
568.2355	28
568.7087	20
569.2347	12
569.8312	9
570.6749	6
570.9088	5
571.2531	5
571.6602	2
571.8342	1
572.0574	1
572.2645	2
572.3772	1
572.6399	1
572.7843	3
572.9019	1
573.0125	1
573.2175	2
573.5689	1
573.7943	1
573.9316	2

NAME: Asteroidenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 566.41
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C)1)(C)C
INCHI: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1
INCHIKEY: InChIKey=ZRCXVNZZDQGBQT-BANQPSJHSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000145; CHEMSPIDER 4905357; PUBCHEM 6386523;
Comment: PrecursorMz=566.41, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1375
13.9634	1
14.9735	4
22.9172	1
24.9408	1
25.9476	11
26.9527	43
27.9477	5
28.9627	36
30.9447	3
35.9208	1
36.932	6
37.933	17
38.9394	113
39.9509	15
40.954	205
41.9522	7
42.9471	134
43.9307	3
44.9484	3
48.9199	3
49.3329	1
49.9279	33
50.9335	81
51.9407	28
52.9498	116
53.9549	6
54.9557	266
55.9655	21
56.9738	82
57.9415	1
58.9584	15
60.4541	1
60.921	5
61.9276	19
62.9337	64
63.3537	1
63.9401	14
64.9433	107
65.9421	19
66.5688	1
66.9533	143
67.957	4
68.6077	1
68.9684	254
69.9369	5
70.9521	23
71.9639	1
72.9396	1
73.9109	13
74.9246	24
75.3411	1
75.9206	15
76.9296	267
77.1898	2
77.4105	1
77.9242	53
78.2079	1
78.427	2
78.9434	221
79.1998	1
79.9509	30
80.4384	2
80.5401	1
80.9555	211
81.2363	1
81.6802	1
81.935	4
82.4394	1
82.951	60
83.1067	1
83.921	1
84.0409	1
84.9483	64
85.1167	1
85.9085	7
86.9039	11
87.9203	7
88.1073	1
88.1781	1
88.5129	2
88.9254	32
89.2001	2
89.5519	2
89.9329	13
90.2462	2
90.9356	470
91.2598	1
91.4852	2
91.9435	46
92.1366	1
92.2564	1
92.9538	276
93.3602	1
93.9668	20
94.205	1
94.461	1
94.9758	153
95.9545	8
96.9604	44
97.1939	1
97.6908	1
97.9168	3
98.9389	3
99.9232	2
100.921	8
101.1231	1
101.2532	1
101.3512	1
101.5239	1
101.933	28
102.2257	1
102.3524	1
102.5056	1
102.9483	90
103.1778	2
103.3641	1
103.9388	42
104.3038	2
104.9615	521
105.3148	1
105.5782	1
105.9636	53
106.1764	1
106.4856	1
106.9777	222
107.2331	1
107.322	1
107.5347	1
107.9684	18
108.9845	100
109.2202	1
109.4617	1
109.9336	5
110.9574	34
111.9202	2
112.0706	1
112.4937	2
112.9354	8
113.1858	2
113.3082	1
113.6028	3
113.9295	11
114.0659	3
114.9188	261
115.4031	2
115.9324	92
116.9386	246
117.1855	2
117.2866	2
117.4578	1
117.9343	51
118.2568	1
118.3492	1
118.9486	493
119.25	2
119.3932	2
119.5402	2
119.9541	58
120.159	1
120.4692	1
120.956	181
121.2469	1
121.3536	1
121.5322	1
121.6447	1
121.9517	14
122.4924	1
122.9551	41
123.5532	1
123.9554	5
124.1358	1
124.4445	1
124.9365	10
125.0795	2
125.1587	1
125.3043	1
125.5036	1
125.9049	16
126.9116	91
127.4999	4
127.9119	285
128.3028	3
128.9153	308
129.3395	1
129.9239	122
130.3499	2
130.9298	307
131.2997	2
131.5004	2
131.9337	63
132.3878	2
132.5527	2
132.9349	314
133.325	2
133.4676	1
133.9438	38
134.2401	1
134.5229	1
134.9409	102
135.1808	2
135.4207	1
135.9344	10
136.0561	3
136.2218	1
136.4129	2
136.9388	81
137.268	1
137.9281	11
138.4335	1
138.9204	52
139.3036	2
139.9319	16
140.1159	4
140.324	2
140.9075	245
141.1639	2
141.9192	207
142.4091	2
142.9293	351
143.2834	2
143.4817	1
143.9372	112
144.165	3
144.9389	331
145.4441	4
145.9358	49
146.2144	2
146.4381	1
146.9434	158
147.2282	1
147.3552	1
147.5583	1
147.9441	21
148.1977	1
148.5124	2
148.9576	50
149.2528	1
149.5133	1
149.911	9
150.4179	3
150.5269	1
150.925	27
151.249	3
151.9209	106
152.2807	4
152.9157	135
153.3489	2
153.9292	68
154.1651	3
154.4353	2
154.9456	236
155.2206	2
155.9529	167
156.1767	2
156.3192	3
156.4487	2
156.9638	300
157.2914	2
157.9728	69
158.1705	3
158.3233	2
158.9735	171
159.3196	2
159.4996	2
159.977	36
160.2584	1
160.4227	1
160.9773	73
161.2258	1
161.4221	1
161.9605	17
162.2703	1
162.4448	1
162.977	48
163.2419	2
163.9551	16
164.1272	5
164.4082	2
164.9513	228
165.2505	3
165.3888	1
165.5424	3
165.9602	71
166.2929	3
166.9658	162
167.3461	2
167.6652	3
167.9828	75
168.2592	2
168.5416	2
168.9823	219
169.4305	4
169.5675	3
169.9912	84
170.9876	168
171.3232	2
171.5257	1
171.9993	43
172.2145	1
172.4251	1
172.6351	1
172.9944	110
173.3365	2
173.5239	2
173.9788	20
174.3212	1
174.4526	1
175.0007	67
175.5182	2
175.9591	24
176.9422	28
177.9326	110
178.3929	2
178.9504	156
179.2155	1
179.551	1
179.9643	77
180.1907	2
180.9593	168
181.3394	1
181.9704	66
182.3555	3
182.4554	2
182.9721	188
183.3527	2
183.5346	2
183.9785	45
184.3163	2
184.4822	1
184.9753	88
185.3362	3
185.6582	2
185.9809	18
186.461	2
186.6346	1
186.9891	61
187.3282	3
187.4769	1
187.9696	11
188.1614	3
188.9426	68
189.2962	3
189.9559	30
190.2262	2
190.9496	89
191.2955	2
191.4014	1
191.9505	68
192.2164	2
192.4256	2
192.9514	130
193.4456	3
193.9657	70
194.2048	3
194.9656	183
195.9763	58
196.9767	126
197.2744	1
197.474	2
197.9789	28
198.2721	1
198.4698	2
198.9858	53
199.3082	3
199.5372	2
199.96	27
200.2188	1
200.5164	2
200.9882	49
201.9336	54
202.3012	2
202.5516	4
202.9737	74
203.3158	2
203.9519	31
204.2392	1
204.3519	2
204.9578	83
205.2879	2
205.9634	58
206.3604	2
206.9716	122
207.9797	49
208.2096	3
208.4458	3
208.9888	125
209.4381	2
209.9897	31
210.5481	3
210.9991	61
211.5088	1
211.6233	2
212.0056	15
212.3697	1
212.5367	1
212.9874	40
213.3734	1
213.5542	2
214.0132	14
214.422	2
214.985	78
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570.5846	18
571.7631	15
571.9702	9
572.3386	8
573.1241	5
573.4299	6
573.7617	5

NAME: Celaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C)=C(C)C=CC=C(C=CC=C(C=CC=C(C)C)C)C
INCHI: InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
INCHIKEY: InChIKey=YYAZSYBBIFIQJT-COVUSDHRSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000146; CHEMSPIDER 10380675;
Comment: PrecursorMz=550.42, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1512
14.9779	1
22.9372	2
25.9654	2
26.9516	10
27.9471	1
28.9719	7
30.9361	1
36.9199	1
37.9389	3
38.9415	13
39.9623	1
40.9676	21
41.9906	1
42.9744	15
49.9291	1
50.9444	6
51.9767	3
52.812	1
52.9668	7
53.9722	1
54.9697	26
56.9977	8
58.9823	1
60.7601	1
60.9345	1
61.9201	1
62.7125	1
62.9347	7
63.1549	1
63.9641	1
64.7081	1
64.842	1
64.9545	12
65.9525	5
66.9554	25
68.9767	58
69.9766	1
70.2402	1
70.7346	1
70.9651	5
73.7188	1
73.8977	3
74.7853	2
74.9234	7
75.0676	1
75.9346	3
76.6229	1
76.9256	59
77.3265	1
77.4183	1
77.9167	12
78.9347	62
79.7848	1
79.9607	15
80.4437	1
80.9622	69
81.5573	1
81.8513	2
81.9917	3
82.972	19
83.9691	1
84.9692	24
85.7414	1
85.9252	1
85.9947	1
86.6935	1
86.9126	5
87.8394	1
87.9344	1
88.5281	1
88.9139	19
89.1594	1
89.5285	1
89.7583	1
89.9537	6
90.3586	1
90.9234	177
91.2853	1
91.6412	1
91.9241	19
92.266	1
92.4804	1
92.9611	98
93.1504	1
93.9855	8
94.4761	1
94.9701	60
95.2659	1
95.9702	3
96.9735	8
97.602	1
97.942	2
98.9844	5
100.684	2
100.9138	6
101.1724	1
101.922	13
102.0946	1
102.3202	1
102.5683	1
102.9333	40
103.3505	1
103.9406	20
104.2355	1
104.4212	1
104.952	240
105.7215	2
105.9831	24
106.4791	2
106.9738	123
107.3093	1
107.6688	1
107.959	10
108.2986	1
108.4359	1
108.9868	97
109.1783	1
109.8282	2
109.9556	5
110.9415	4
111.1014	1
111.2243	1
111.4242	1
111.7258	1
111.9157	1
112.8513	3
113.1074	1
113.2026	3
113.2655	1
113.3493	1
113.4936	2
113.6445	3
113.9507	4
114.2312	1
114.906	111
115.1587	2
115.4283	1
115.9216	35
116.1241	1
116.2444	1
116.9176	113
117.4408	2
117.6113	1
117.9433	24
118.12	2
118.9428	229
119.1698	1
119.3673	1
119.9504	30
120.2254	1
120.9581	62
121.4643	1
121.9587	5
122.3358	1
122.724	1
122.9582	13
123.9468	4
124.8893	3
125.0493	1
125.3397	1
125.4919	1
125.9072	5
126.5331	3
126.9106	44
127.2925	2
127.8895	130
128.1601	2
128.5726	7
128.9161	151
129.9054	51
130.9234	149
131.1349	1
131.2618	2
131.4102	1
131.9224	29
132.3661	1
132.9348	109
133.2574	2
133.4534	1
133.6053	1
133.9466	28
134.1842	1
134.4366	1
134.6294	2
134.9651	60
135.4064	1
135.592	1
135.9213	20
136.1095	1
136.3847	1
136.5865	1
136.7457	1
136.9433	7
137.5616	1
137.917	4
138.6318	1
138.9059	20
139.8847	9
140.1021	4
140.3028	2
140.8985	119
141.1267	1
141.3109	1
141.461	3
141.9202	128
142.3331	2
142.474	2
142.9231	177
143.2835	1
143.3581	1
143.4526	1
143.6733	4
143.9482	56
144.2287	1
144.9424	191
145.2363	1
145.4786	1
145.6567	3
145.9589	16
146.2119	1
146.6115	1
146.9613	42
147.31	1
147.7219	1
147.9553	6
148.9421	24
149.2852	1
149.6409	1
149.9292	9
150.9178	14
151.187	2
151.3429	1
151.8959	45
152.2261	3
152.3747	2
152.5708	3
152.9207	51
153.4218	2
153.9169	28
154.3205	1
154.5333	3
154.9453	124
155.3555	1
155.4919	1
155.6459	2
155.9671	85
156.2538	1
156.611	4
156.9759	179
157.3012	3
157.5096	4
157.9748	36
158.2941	1
158.5971	2
158.9834	94
159.2494	2
159.4574	1
159.668	4
159.9902	21
160.1498	2
160.4722	1
160.5915	1
161.0105	18
161.2132	1
161.9735	10
162.6167	2
162.7653	1
162.9941	8
163.2698	1
163.4886	3
163.6549	2
163.9788	10
164.125	3
164.5338	7
164.956	108
165.1472	2
165.3613	2
165.5057	3
165.6197	2
165.9706	38
166.2452	1
166.4726	2
166.9611	81
167.2114	2
167.3024	1
167.587	3
167.9601	33
168.2289	1
168.3858	1
168.5611	4
168.9864	110
169.2504	1
169.3858	1
169.6651	2
169.9881	43
170.3346	2
170.4391	1
171.0006	84
171.2599	1
171.4	1
171.6048	2
171.7209	2
171.9999	14
172.3615	2
173.0012	51
173.3427	1
173.5192	3
173.5827	1
173.7554	1
173.972	8
174.2972	1
174.4281	1
174.6696	2
175.0293	37
175.5721	1
175.672	1
175.9556	9
176.3423	1
176.9888	11
177.1892	3
177.3891	1
177.4795	1
177.6616	8
177.9424	52
178.1513	2
178.3519	1
178.5283	3
178.9412	94
179.2662	1
179.416	1
179.56	2
179.9502	42
180.2256	1
180.9522	92
181.2776	2
181.3841	2
181.5641	1
181.9739	33
182.3742	2
182.9682	98
183.3291	1
183.5803	2
183.9733	21
184.314	1
184.4093	1
184.6906	1
185.0078	43
185.3308	2
185.4671	1
185.6763	1
186.0077	15
186.2067	2
186.4058	1
186.5876	1
187.005	26
187.2579	1
187.3611	1
187.5564	1
187.6582	1
187.9452	9
188.3713	2
188.529	2
188.9372	33
189.343	1
189.4366	1
189.5508	1
189.9221	13
190.1915	2
190.2935	1
190.5225	3
190.9223	37
191.2919	1
191.453	3
191.6084	1
191.948	36
192.3558	2
192.5465	2
192.6795	3
192.9583	76
193.2616	2
193.4569	2
193.5353	1
193.6632	3
193.9646	41
194.2211	1
194.4442	2
194.567	3
194.9728	124
195.3542	2
195.47	1
195.6939	3
195.9937	19
196.199	1
196.3309	2
196.421	1
196.533	3
196.9823	83
197.2669	1
197.3706	1
197.5412	2
197.69	1
197.9798	12
198.2968	1
198.4591	1
198.597	1
198.9991	36
199.5766	1
199.7436	1
199.9725	8
200.1885	2
200.3446	2
200.5561	1
200.6419	1
200.7619	2
201.0051	17
201.3206	2
201.6748	4
201.9394	21
202.4707	2
202.9452	33
203.1829	2
203.5872	2
203.9464	18
204.1066	3
204.3528	1
204.6313	3
204.9693	49
205.3443	2
205.6934	3
205.9643	31
206.3847	2
206.6053	3
206.9766	61
207.3493	2
207.9667	22
208.3538	1
208.9851	72
209.2759	2
209.4372	1
209.6095	2
210.0085	15
210.2437	3
210.5716	1
210.9987	29
211.271	1
211.3598	1
211.6295	1
211.9861	9
212.2072	1
212.4109	1
212.6846	3
212.8111	1
213.0479	13
213.3061	2
213.6876	2
213.9784	7
214.3139	2
214.6074	4
214.9638	35
215.2339	1
215.606	2
215.9633	16
216.2342	2
216.394	1
216.9749	41
217.4636	1
217.6339	2
217.9954	18
218.2522	2
218.3556	1
218.5123	4
219.0066	47
219.2342	1
219.3734	1
219.5536	1
219.9908	21
220.3559	1
220.5961	1
220.7418	2
221.0322	50
221.5276	2
221.6272	1
222.0264	14
222.4073	2
222.6138	1
222.7558	2
223.0633	24
223.5344	1
223.767	3
224.0492	10
224.2173	2
224.4826	1
224.6404	1
225.0479	16
225.4697	2
225.5767	2
225.7828	3
226.0202	9
226.3803	2
226.5969	2
226.6762	1
227.0666	8
227.2318	3
227.3606	1
227.4563	1
227.6431	2
228.0179	11
228.6135	1
228.982	28
229.5406	1
229.6207	1
230.0226	15
230.4681	2
230.99	36
231.2858	1
231.9747	13
232.2406	1
232.4994	1
232.6846	3
233.036	34
233.7318	3
234.0325	13
234.4643	2
235.0333	31
235.4503	1
235.5481	1
235.663	1
236.0187	8
236.3765	1
236.6148	1
236.7277	2
237.0712	14
237.3134	1
237.3918	1
237.7059	1
238.0534	6
238.4891	1
238.7694	2
239.0164	21
239.1745	8
239.4163	1
239.6771	2
240.0059	7
240.1549	2
240.3876	1
240.57	1
240.9904	17
241.5077	1
241.9714	16
242.3527	1
242.5071	2
242.9926	20
243.3531	1
243.9912	15
244.3047	3
244.4343	1
244.6242	2
245.0059	21
245.4989	1
245.6803	2
245.8015	1
246.0267	15
246.3431	1
246.6562	2
247.0414	22
247.3998	1
247.5931	1
247.7727	1
248.0584	6
248.5356	2
248.7237	4
249.0541	21
249.3209	1
249.4579	1
249.673	3
250.054	8
250.2009	2
250.6344	1
250.7289	1
251.0674	15
251.3239	1
251.5121	1
251.6315	1
251.7122	1
252.0593	7
252.2778	1
253.0338	12
253.2983	2
253.8031	1
254.0395	7
254.2738	1
255.0211	14
255.2253	2
255.4053	1
255.6963	1
256.0569	6
256.1725	2
256.5102	1
256.6239	1
256.7553	1
257.0175	22
257.2245	1
257.4774	2
257.6786	2
258.0394	8
258.3345	1
258.466	1
258.7494	3
259.0314	23
259.3806	1
259.5292	1
260.0592	12
260.2269	1
260.3249	1
260.6499	1
261.0591	24
261.2952	1
261.7137	1
261.8394	1
262.0815	6
262.3533	1
262.533	1
263.0714	14
263.2465	2
263.5868	1
264.0562	8
264.3809	1
265.0512	11
265.3015	1
265.5268	1
265.7448	2
265.9332	6
266.0716	6
266.6447	2
266.764	1
267.0388	12
267.3748	1
267.562	2
267.6892	3
267.8224	3
267.9779	8
268.1262	5
268.5349	1
269.063	13
269.5605	1
269.8835	3
270.0539	5
270.4106	1
270.5816	1
270.8205	1
271.0791	19
271.2825	1
271.4326	1
271.63	1
272.0803	6
272.3173	1
273.0652	13
273.214	2
273.3365	3
273.453	1
273.6908	2
273.8172	2
274.0853	5
274.2809	1
274.6201	1
274.765	2
275.0905	15
275.9674	4
276.1836	4
276.4656	1
277.041	6
277.687	1
278.093	6
278.4834	2
278.7445	1
279.0254	6
279.1428	2
279.2588	1
279.6248	1
280.0272	4
280.1908	1
280.5609	2
280.6928	2
280.7964	2
280.9758	3
281.1942	2
281.4937	1
281.6937	1
282.054	5
282.7984	1
283.0796	10
283.5635	2
283.714	2
284.0738	8
284.5432	2
284.7506	1
285.0682	12
285.2298	2
285.6916	2
286.0643	4
286.2827	1
287.0296	8
288.0076	2
288.139	4
288.5126	2
288.7219	1
289.0823	8
289.2955	1
289.5827	1
290.0238	3
290.1163	2
290.3434	1
290.9101	2
291.1029	5
292.0191	3
293.0095	4
293.1218	3
293.817	1
293.9697	3
294.1256	2
294.4482	1
294.6022	1
295.0054	4
295.2923	1
295.4748	2
296.0361	4
296.1948	1
296.3641	1
297.0485	8
297.1312	4
297.3025	1
298.0724	7
298.2378	2
298.4474	1
298.7888	1
299.0296	8
299.4008	1
299.7992	2
299.8997	1
300.1201	4
300.2769	2
300.3901	1
300.6012	1
300.9196	3
301.1016	4
301.5921	1
301.9959	3
302.176	2
302.9519	3
303.0645	3
303.1711	2
303.6022	1
303.726	1
303.8578	1
304.1002	3
304.2334	1
304.489	1
304.6652	1
304.8884	4
305.0726	4
305.9225	1
306.0941	2
306.2028	1
307.0311	5
307.9225	1
308.067	3
308.6954	1
309.0049	5
309.1422	2
309.2509	1
309.3941	1
309.8277	1
310.0426	4
310.1858	1
310.3542	1
311.0565	6
311.7303	1
312.0123	6
312.119	5
312.5045	1
312.6079	1
312.7141	1
313.083	5
313.3822	1
313.6085	2
314.0563	4
314.2567	1
314.4134	1
314.6649	1
315.075	4
315.3027	1
315.7925	1
315.9412	2
316.1138	2
316.222	1
316.299	1
316.7458	1
317.093	6
317.3088	1
317.4728	1
317.5638	1
318.0492	2
318.269	2
318.7691	1
319.0441	5
319.1776	2
319.4486	1
319.9441	1
320.1361	2
320.4709	1
320.7991	1
320.928	2
321.0915	5
321.3559	1
321.4735	1
322.1035	3
322.1846	1
322.9854	3
323.1848	3
323.7731	1
323.9758	4
324.1633	2
324.3049	1
325.0821	3
325.2549	1
325.7158	2
326.0143	7
326.2125	2
326.8603	2
327.0831	5
327.248	3
327.4722	1
328.1183	2
329.0503	6
329.2191	2
329.3853	1
329.7835	1
329.9178	1
329.9989	1
330.1904	2
330.731	1
331.0289	5
332.0271	3
332.1867	3
332.2832	1
333.0308	3
333.1792	1
333.3694	1
333.6508	2
334.1385	3
334.3148	1
334.4572	1
334.8125	2
334.9995	4
335.1884	2
336.1115	5
336.2053	2
336.8303	1
337.0805	6
337.9699	2
338.1383	3
338.7042	1
339.111	3
339.7629	1
340.0806	2
340.4821	1
340.6133	1
340.8072	1
341.0775	4
342.0161	3
342.4717	2
342.8115	1
343.0827	1
343.2819	2
343.697	1
343.9169	4
344.1068	3
344.2367	5
344.3407	1
345.063	4
345.329	1
345.5509	1
345.9028	1
346.1035	3
346.3668	1
347.0667	2
347.2307	4
348.0787	3
348.2468	1
348.4235	1
348.9396	1
349.0449	3
349.1649	7
349.2937	2
349.4817	1
349.9452	3
350.15	2
350.4188	2
350.7696	2
351.2105	9
351.5607	1
351.9596	1
352.1765	5
352.6455	1
352.9017	1
353.0038	2
353.1098	2
353.2353	1
353.675	1
354.1255	3
354.2946	2
354.6136	1
354.8548	1
355.13	3
355.3513	2
356.1955	1
356.5319	1
356.6569	1
357.1542	5
357.3802	1
358.1442	3
358.3357	1
359.0632	1
359.1849	1
359.3232	2
360.265	1
360.5331	1
361.0545	1
361.2594	2
361.5269	1
362.1708	4
363.0518	2
363.2507	2
363.8216	1
364.006	2
364.147	4
365.0681	1
365.2179	4
365.3443	1
365.7916	1
365.9374	1
366.153	3
366.2782	2
367.1929	2
367.3167	1
367.9126	2
368.1596	4
368.9172	1
369.1491	3
369.3584	2
370.0881	2
370.26	2
370.9039	1
371.1258	2
372.0057	1
372.0897	1
372.267	2
372.505	1
372.6523	1
373.0084	1
373.2117	1
373.6497	1
373.8765	1
373.9691	1
374.2252	1
374.5246	1
375.1381	3
375.8263	1
376.0577	4
376.2105	1
376.7988	1
376.9615	1
377.6119	1
378.1162	3
378.2356	1
378.5512	1
378.9842	1
379.1663	4
379.8809	1
380.019	2
380.2086	2
380.3013	1
380.5302	1
381.2262	4
381.5593	1
382.0051	3
382.246	5
382.5183	1
382.8294	3
383.1832	4
383.3621	1
384.1765	3
384.3107	2
384.5931	1
384.8535	1
385.0411	2
385.206	4
385.3662	1
385.4871	1
385.6427	1
386.0179	2
386.2884	1
386.456	1
386.6323	1
386.8012	1
386.9395	2
387.0757	1
387.2039	1
387.5218	1
387.7936	1
388.1209	2
388.2571	1
389.1776	2
389.6672	1
390.0634	3
390.2691	2
391.0681	2
391.6548	1
392.1987	8
392.3537	4
392.5161	1
393.1977	4
393.4443	1
393.7337	1
394.0839	6
394.2984	4
394.4401	2
395.2135	5
395.412	4
396.2075	7
396.4053	1
396.6099	1
397.2724	46
397.5586	2
397.6562	1
397.7699	1
397.8635	1
398.0774	1
398.3563	2
398.4766	1
399.0691	3
399.255	2
399.535	1
399.7539	1
399.9835	1
400.1451	2
400.3326	2
400.5622	1
401.0308	2
401.1409	1
401.3151	1
402.0134	3
402.1949	4
402.8385	1
403.0461	3
403.2237	3
403.3399	4
404.0349	2
404.2546	4
404.5217	1
405.0078	2
405.1213	2
405.3043	2
406.0616	1
406.2039	1
406.3728	1
406.9345	1
407.0982	2
407.706	1
408.1281	5
409.1863	2
409.3339	1
409.9332	2
410.1416	4
410.2712	2
410.7002	1
411.234	9
411.3844	4
411.7118	1
412.2317	8
412.4435	4
412.9381	1
413.2883	16
413.8724	2
414.1825	2
414.361	2
415.2714	2
415.3877	1
415.5394	1
416.1967	3
416.9884	1
417.18	2
417.3589	1
417.6987	2
417.9885	2
418.2261	2
418.4879	1
418.6568	1
419.1482	1
419.8299	1
419.9702	2
420.1438	4
420.3594	1
420.694	1
421.0867	1
421.269	1
421.3678	1
422.0544	3
422.2053	1
422.3342	1
422.5085	1
422.6662	1
422.8485	1
423.2299	1
423.3728	1
424.0515	1
424.2666	1
424.3728	1
424.9346	1
425.0235	1
425.3054	1
425.9835	2
426.1011	3
426.2648	1
426.828	1
427.1595	3
427.3886	1
428.1665	5
428.5781	1
429.0165	1
429.1147	1
429.3527	2
429.4836	1
429.8827	1
429.9916	1
430.1019	2
430.299	1
430.4354	1
431.1987	2
431.321	1
431.6512	1
431.7729	1
432.0283	1
432.2021	2
433.0216	1
433.1219	1
433.5939	1
433.9402	1
434.0913	1
434.183	2
434.4591	1
434.9753	2
435.1465	1
435.3831	1
436.0873	5
436.2424	6
436.3909	3
436.8035	2
437.1312	2
437.3305	3
437.4261	1
437.9344	2
438.2976	1
438.4681	1
438.8099	1
439.9216	2
440.1484	3
441.2014	5
441.3124	2
441.9761	1
442.2176	2
442.6692	2
442.8827	2
443.3336	1
444.2156	14
444.9503	1
445.1926	2
445.4114	1
445.7581	1
445.9943	2
446.1911	1
446.339	1
446.499	1
447.0297	1
447.7794	1
447.938	1
448.0264	1
448.2091	1
448.3149	1
448.4046	1
448.5913	2
449.1838	1
449.386	1
449.8506	1
450.0715	2
450.27	6
450.5257	2
450.7561	1
451.1641	2
451.3538	2
451.8887	1
452.3829	2
452.8778	1
453.0615	1
453.4149	2
453.9592	1
454.1863	3
454.3319	1
454.9939	1
455.173	2
455.2992	2
455.998	2
456.2118	2
456.4129	1
456.5311	1
456.6667	2
456.799	2
457.1612	2
457.3389	2
457.5059	1
457.699	2
458.2442	60
458.7928	1
458.9418	2
459.1617	1
459.3501	1
459.6395	2
459.9816	1
460.1367	2
460.2984	3
460.4574	1
460.827	1
461.5916	1
462.1476	2
462.7986	2
463.0861	1
463.2438	1
463.8969	1
464.2291	5
464.4818	1
465.151	3
465.387	3
465.9058	1
466.2614	1
466.9661	1
467.2115	4
468.04	2
468.2452	1
468.391	2
468.7033	1
469.1139	4
469.3392	2
470.0963	3
470.3257	2
470.7904	2
471.1677	5
471.3656	7
471.4559	3
471.7609	1
472.1127	1
472.3	2
472.7174	1
473.9388	1
474.1127	1
474.2726	3
474.4907	1
474.6693	1
474.9951	1
475.2507	2
475.6895	1
475.921	2
476.2769	4
476.3934	3
476.748	1
477.1273	2
477.7519	1
477.8976	1
478.0735	1
478.1865	2
478.2948	2
478.3931	2
478.6954	2
479.1628	2
479.5507	3
479.9927	1
480.9397	1
481.244	6
481.5677	1
482.1831	4
482.3122	5
482.8834	1
483.0974	1
483.1771	1
483.547	1
484.3958	2
485.1558	1
485.406	2
485.9131	1
486.2998	1
486.993	1
487.1663	1
487.8313	2
488.1391	2
488.289	2
488.552	1
488.9829	1
489.189	1
489.6059	1
490.0242	1
490.2531	3
490.4438	1
490.6077	1
491.0039	1
491.3064	2
491.4911	1
492.0741	2
492.1772	1
492.3759	5
492.5105	1
493.1142	2
493.3973	4
494.2099	5
494.4402	1
495.3024	4
495.5655	1
495.8467	1
496.1486	1
496.3695	1
496.9995	1
497.1595	1
497.3336	1
497.6248	2
498.3406	1
499.1072	1
499.4326	1
499.7039	1
500.0561	1
500.2858	2
500.4217	1
501.1797	2
501.3157	2
501.4469	1
502.1454	5
502.3102	5
502.5091	2
502.8888	1
503.7537	1
504.1372	2
504.305	3
504.4139	1
504.5616	1
504.7172	2
505.0226	2
505.2064	3
505.3674	1
505.9167	1
506.3097	6
507.0969	4
507.282	5
507.405	2
507.8474	2
508.1335	2
508.3581	3
508.5646	1
509.1768	2
509.37	2
509.5652	3
510.1166	1
510.3298	3
510.4528	2
510.9167	1
511.019	1
511.3659	1
512.0211	1
512.382	1
512.7003	2
513.2056	1
513.3694	3
513.699	1
514.2225	6
514.4037	3
514.6959	1
515.0175	2
515.1566	1
515.321	1
515.763	2
516.0091	1
516.2471	2
516.4431	2
516.5494	1
516.7921	1
517.0228	2
517.1351	2
517.3184	2
517.9777	2
518.191	6
518.3963	3
518.619	1
518.8504	1
518.9694	2
519.2496	4
519.4677	2
519.8542	1
519.9786	2
520.2388	9
520.5284	2
520.7003	1
521.002	4
521.1056	3
521.228	2
521.3785	2
521.5497	2
521.743	6
521.8541	1
522.1537	5
522.2273	2
522.3939	3
522.6835	2
522.8487	3
522.9771	1
523.0881	3
523.1945	2
523.3116	1
523.4922	1
523.713	4
523.9029	2
523.9778	2
524.125	1
524.3116	5
524.4843	4
524.901	4
525.0897	5
525.2662	2
525.4195	3
525.6362	4
525.758	2
526.0524	5
526.3026	3
526.5501	7
526.809	3
526.9716	2
527.1636	3
527.3456	5
527.7551	7
528.2676	6
528.4529	2
528.7119	6
529.0096	4
529.1937	7
529.377	6
529.5563	5
529.8561	6
530.3439	7
530.9081	9
531.2407	6
532.1307	60
533.2471	18
533.581	9
533.923	6
534.2463	17
535.182	60
535.7677	4
536.1961	7
536.4846	4
536.6948	3
536.907	4
537.377	5
537.7043	3
537.7927	2
537.8864	1
537.9928	2
538.2706	6
538.6596	3
538.9997	6
539.3204	5
539.6317	6
540.0374	5
540.1867	3
540.3206	2
540.4438	2
540.8174	7
541.0631	6
541.2673	3
541.4307	7
541.5673	6
541.734	3
541.9355	6
542.1725	6
542.2897	4
542.5288	8
542.806	8
543.0886	7
543.3263	9
543.633	11
543.8888	9
544.4091	12
544.7446	22
544.9281	15
545.2267	19
545.9396	21
550.324	999
551.0309	203
551.8434	99
552.6385	49
553.4423	27
553.8734	17
554.3398	11
554.5723	12
555.0394	9
555.3909	8
555.5587	8
555.7639	11

NAME: Crassostreaxanthin A acetate; FAB-EBEB; MS2; m/z
PRECURSORMZ: 640.41
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=O)CC(O1)CC(C)C1(CC(=O)C(C)=CC=CC(=CC=CC=C(C=CC=C(C#CC(=C2C)C(CC(C2)OC(C)=O)(C)C)C)C)C)C
INCHI: InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-39-33(5)24-38(46-36(8)44)27-41(39,9)10)16-12-13-17-30(2)20-15-21-32(4)40(45)28-42(11)34(6)25-37(47-42)26-35(7)43/h12-21,34,37-38H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t34-,37-,38-,42+/m1/s1
INCHIKEY: InChIKey=MWUUKEUNFHLTHL-OJRHICASSA-N
COLLISIONENERGY: 3
FORMULA: C42H56O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000147;
Comment: PrecursorMz=640.41, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 605
14.9776	1
26.9669	2
28.9743	1
38.9555	4
40.9762	8
42.9506	152
45.3554	1
49.9511	2
50.9551	4
51.9778	2
52.9596	5
53.9862	1
54.9733	9
55.9512	1
56.9782	2
57.9757	1
60.9599	1
61.9438	1
62.9561	2
63.9638	1
64.9637	3
65.9653	1
66.9761	7
67.9799	1
68.984	12
70.9751	3
73.9402	1
74.9393	2
75.9462	1
76.9545	14
77.9611	3
78.9626	11
79.9833	1
80.9724	7
81.9683	1
82.9827	4
84.9662	4
85.9468	1
86.9503	1
88.9522	4
89.9492	1
90.9652	33
91.9764	1
92.9756	13
93.9678	1
94.9897	27
95.9739	17
96.9831	41
97.9286	1
98.9623	1
100.9459	1
101.9537	3
102.9649	8
103.9762	2
104.9827	41
105.9884	3
106.9899	8
107.9734	1
108.9999	11
109.9917	1
110.9923	14
112.0141	1
113.0072	428
113.9647	2
114.9515	27
115.9607	10
116.9584	15
117.9717	4
118.9754	43
119.9681	3
120.9792	14
121.9645	2
122.9673	2
124.9726	2
125.9073	2
126.9343	9
127.9373	33
128.9502	31
129.956	10
130.9582	19
131.9731	2
132.9737	15
133.9805	1
134.9573	9
136.0116	1
136.9658	5
137.4001	1
138.9313	8
139.5029	1
139.9056	2
140.083	1
140.9323	28
141.2378	1
141.9371	25
142.9488	30
143.953	7
144.9569	19
145.933	2
146.9492	22
147.9462	1
148.9501	3
149.9282	1
150.2571	1
150.4023	1
150.9305	3
151.2059	1
151.5033	1
151.9258	13
152.2736	1
152.9476	27
153.2695	1
153.9399	8
154.3409	1
154.9812	679
155.4249	1
155.6359	1
155.9579	16
156.5401	1
156.975	25
157.4159	1
157.9733	5
158.9637	13
159.9771	2
160.9965	7
161.9265	1
162.9763	3
163.08	1
163.2969	1
163.9271	2
164.3598	1
164.9575	33
165.96	9
166.9715	18
167.9919	7
168.2171	1
168.9911	20
169.5549	1
170.0103	7
171.0156	14
172.0113	3
173.0203	17
173.9642	1
174.9992	2
175.9669	2
176.9888	3
177.1326	1
177.3268	1
177.9825	19
178.2777	1
178.9754	26
179.3592	1
179.9839	9
180.9894	22
181.1983	1
181.9927	7
182.5307	1
183.0004	16
183.2662	1
183.6848	1
183.9946	3
184.9956	6
186.0173	2
187.0002	3
187.9756	1
188.9642	9
189.9565	4
190.1458	1
190.582	1
190.9645	16
191.5724	1
191.9663	12
192.9845	25
193.9884	9
194.9929	18
195.2316	1
195.778	1
195.9988	4
196.2594	1
197.0098	11
197.393	1
197.9613	2
199.0126	15
199.9509	1
200.9892	2
201.9678	11
202.9469	13
203.9606	5
204.9794	12
205.5433	15
205.9926	11
206.9952	22
208.0141	7
208.9989	9
210.003	2
210.9987	7
211.994	1
212.5192	1
212.9991	4
213.4146	1
213.6845	1
213.9909	1
214.9628	13
215.9906	6
216.1994	1
216.368	1
216.6627	1
216.9962	13
217.9954	7
218.3997	1
219.0141	16
220.0082	9
221.0264	17
222.0214	4
222.7046	1
223.0421	8
224.016	1
225.0552	4
225.9789	4
226.1163	2
226.6977	1
227.0045	4
227.2954	1
227.9917	4
228.6791	1
229.0251	10
229.6073	1
230.0201	6
231.033	14
231.6892	1
232.0563	8
233.0595	16
234.0791	7
234.5592	1
235.067	10
236.0186	3
237.0924	6
237.6027	1
238.1181	3
239.0734	7
239.5477	1
240.0321	2
241.0165	5
242.0265	2
243.0446	9
243.5504	1
244.0501	5
244.2877	1
244.464	1
245.0575	13
245.6449	1
246.0645	7
247.0658	13
248.0659	6
249.0918	10
250.0235	2
250.1387	1
251.0816	6
252.0602	4
253.0437	5
253.1652	2
254.0306	1
255.0526	5
256.0471	5
257.0151	7
258.052	3
259.07	10
260.0736	4
261.0677	9
261.6115	1
262.1098	2
263.0937	8
263.3839	1
263.8756	1
264.1219	3
265.0462	4
266.0378	2
267.0553	4
268.0886	3
268.3243	1
268.6722	1
269.0526	6
269.8422	1
270.1105	3
270.2652	1
271.0752	5
272.0641	3
273.0688	6
274.0862	3
275.1086	6
276.1189	2
277.0993	4
278.1133	2
278.4917	1
279.0966	3
280.0638	1
281.0787	3
281.5855	1
282.0745	2
282.1971	1
282.6878	1
283.0729	5
284.0998	2
284.5238	1
285.0982	5
286.1078	2
287.103	5
287.2542	2
288.0829	1
288.2357	1
289.1282	4
290.1055	3
290.267	1
290.6684	1
291.0831	2
292.0796	1
293.0709	3
294.0539	1
295.0612	3
296.0914	1
297.0721	4
298.1059	2
298.4467	1
299.1182	4
299.9673	1
300.1759	1
301.1332	3
301.8547	1
302.1579	1
302.4425	1
303.0919	1
304.1435	1
304.492	1
305.0305	2
305.1853	2
306.1254	1
307.0812	1
308.0638	1
308.2016	1
309.0474	3
309.2561	1
310.0685	1
311.0907	3
312.1288	1
313.1343	4
313.8633	1
314.1393	2
314.3951	1
315.1507	3
315.9526	1
316.1367	1
317.1353	2
319.0833	1
319.8788	1
320.2247	1
321.0969	2
321.2117	1
322.0998	1
323.0974	2
324.0936	1
324.4836	1
325.0689	3
326.1492	1
327.1586	2
328.108	1
328.2621	1
329.1209	2
330.1411	2
331.1325	2
333.011	1
333.148	1
334.1197	1
335.1777	1
336.1497	1
337.075	2
337.2536	1
338.1179	2
339.1305	1
341.1201	3
341.2463	1
342.2485	1
343.145	2
345.1165	1
347.1681	1
349.0651	1
349.2235	1
350.1151	1
351.137	2
352.2171	1
353.1742	4
354.2108	1
354.9862	1
355.2099	2
355.4744	1
356.1902	1
356.3033	1
357.0562	1
357.3483	1
361.1175	1
362.8627	1
363.1771	1
365.0887	2
367.1968	2
368.1949	1
368.3451	1
369.2112	1
371.2474	1
371.7629	1
375.2249	1
376.2116	1
379.0696	1
379.2599	2
380.2716	1
381.2379	3
381.3874	2
382.2144	2
383.2455	3
384.3144	1
385.0474	1
385.2725	1
388.276	1
389.159	1
390.1377	1
390.2998	1
393.231	1
395.1419	2
395.3262	1
396.1665	1
396.3587	1
397.1101	1
397.3456	1
401.3095	1
402.223	1
409.29	1
410.176	1
411.2491	5
412.2277	1
414.3508	1
415.3984	1
417.4948	1
421.2663	1
424.8885	1
425.2851	2
426.2857	1
426.6279	1
427.3432	1
435.2678	1
442.2895	1
443.2795	6
443.9305	1
444.2137	1
444.3305	1
445.1866	1
453.1753	1
453.3964	1
457.2636	5
460.2567	1
465.3375	1
467.98	1
468.2529	1
468.5107	1
470.3044	1
470.3978	1
471.2267	5
471.5186	1
472.2994	1
483.2422	1
484.2806	3
485.2471	2
485.4251	1
486.3047	5
486.5926	1
496.4227	1
512.4437	1
513.4438	1
514.266	1
521.2564	1
525.0839	1
528.3374	14
529.2348	1
533.3908	1
537.5912	1
538.4127	1
540.4131	1
541.1469	1
545.0223	1
546.6439	1
547.143	1
548.048	1
548.4041	2
548.5916	1
549.4341	1
549.6082	1
549.753	1
550.0703	1
550.272	1
550.9556	1
551.1021	1
551.3813	1
551.6741	1
552.4631	1
552.869	1
553.4301	1
554.25	1
554.3869	1
554.5333	1
555.6619	1
560.6696	1
561.4431	2
563.1415	1
563.5184	1
564.2786	1
564.4069	1
564.6777	1
565.4261	4
565.9377	1
566.2339	1
566.5364	1
566.8865	1
567.1613	1
567.4409	1
567.806	1
568.1188	1
568.2218	1
569.0551	1
569.2848	1
569.4694	1
569.6801	1
570.0524	1
570.854	1
572.0613	1
572.7141	1
579.3806	2
579.5755	1
580.4426	13
581.4039	8
582.3651	1
582.5312	1
583.3596	1
596.155	2
596.4321	3
596.6554	1
597.4597	9
598.3979	3
598.6284	2
610.2563	1
611.3127	1
611.5912	1
615.5687	1
616.942	1
618.2931	1
618.5891	1
619.0166	1
619.201	1
619.3522	1
619.5992	1
619.79	1
620.0861	1
620.4193	1
620.7114	1
621.3772	1
621.6828	1
621.9061	2
622.5259	3
622.9487	1
623.48	2
624.4372	2
624.5988	1
624.7365	1
625.4958	8
625.7144	4
625.8553	1
626.0034	1
626.3851	1
626.5981	1
627.0201	1
627.4651	1
627.7407	1
628.0163	1
628.2309	1
628.4289	1
628.8914	1
629.1733	1
629.3903	1
629.5709	1
629.7816	1
630.0132	1
630.4899	1
631.0204	1
631.1587	1
631.5983	1
632.1643	2
632.5485	1
632.8244	1
633.1731	2
633.3668	1
633.9637	3
634.3384	3
634.9299	3
635.8589	6
640.4928	999
641.0923	105
641.9077	49
643.0909	24
644.1428	15
645.0952	8

NAME: Crassostreaxanthin B; FAB-EBEB; MS2; m/z
PRECURSORMZ: 598.4
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C(CC(=C(C)CC(O)CC(C)=O)C)=O)C)C)C)CC(CC(C)1)O
INCHI: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1
INCHIKEY: InChIKey=LGLPDUBVWXHHHU-ZCJJJFIZSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000148; CHEMSPIDER 8707001; PUBCHEM 10531609;
Comment: PrecursorMz=598.4, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1631
13.9815	1
14.9819	2
25.9561	2
26.963	13
27.9656	2
28.9677	7
30.932	1
36.8867	1
37.9521	4
38.9512	30
39.957	4
40.9715	60
41.9427	2
42.9509	195
43.9587	3
44.955	1
49.943	10
50.952	28
51.9489	8
52.9638	44
53.9608	3
54.9816	89
55.9676	1
56.9952	38
57.1362	1
57.9814	2
58.9811	9
60.933	3
61.9518	6
62.2905	1
62.9571	32
63.2546	1
63.9628	6
64.9676	54
65.9664	8
66.0806	1
66.5424	1
66.98	68
67.981	5
68.9789	88
69.9575	3
70.9644	24
72.9803	2
73.2427	1
73.9482	11
74.7169	1
74.9386	15
75.0877	1
75.7022	1
75.9416	9
76.0605	1
76.4375	2
76.9508	150
77.2296	1
77.7151	1
77.959	31
78.3329	1
78.9686	122
79.955	10
80.9831	100
81.3597	1
81.9831	16
82.4466	2
82.542	1
82.9961	121
83.9758	4
84.9787	60
85.5078	1
85.9109	7
86.9548	114
87.747	1
87.9381	4
88.3926	1
88.548	1
88.9342	30
89.1632	2
89.523	1
89.6734	2
89.9573	9
90.1874	1
90.4275	1
90.962	355
91.3615	1
91.5561	1
91.9703	29
92.6312	1
92.9811	189
93.3047	1
93.983	12
94.5343	1
94.9871	126
95.3584	1
95.9742	9
96.7925	1
96.9913	24
97.5097	1
97.9552	5
98.9628	9
99.9582	2
100.3221	1
100.5736	1
100.9612	13
101.1172	3
101.4192	2
101.9524	30
102.6413	1
102.9675	73
103.2625	1
103.4312	1
103.7226	1
103.9739	32
104.1895	1
104.6674	1
104.9854	339
105.6581	1
105.9912	27
106.5037	1
106.9989	153
107.1788	3
107.4996	2
107.9847	12
108.2039	1
108.3769	1
109.0079	159
109.2255	1
109.3201	1
109.6681	1
109.9795	9
110.5715	1
110.9903	80
111.619	1
111.9256	1
112.0257	2
112.5508	2
112.6913	1
112.9825	28
113.263	1
113.4221	1
113.541	1
113.9632	9
114.1865	2
114.4189	1
114.9473	222
115.1498	2
115.471	3
115.9516	83
116.2648	2
116.426	1
116.6117	2
116.9632	189
117.2287	1
117.4275	3
117.9713	33
118.4755	2
118.587	1
118.9783	405
119.2175	2
119.6853	2
119.9797	24
120.2923	1
120.4648	1
120.9723	146
121.3778	1
121.5441	2
121.9565	25
122.3484	1
122.9694	54
123.489	1
123.9681	2
124.7609	2
124.9553	9
125.1861	3
125.5603	1
125.917	12
126.156	1
126.3964	2
126.5541	1
126.9452	92
127.1513	5
127.9363	254
128.2497	3
128.943	233
129.1895	1
129.3399	4
129.5244	2
129.9563	97
130.338	2
130.452	2
130.9591	206
131.3426	2
131.9625	46
132.1508	1
132.4568	1
132.6531	2
132.9697	136
133.4686	1
133.9414	17
134.5093	2
134.9583	160
135.2336	2
135.4412	1
135.9593	9
136.1327	1
136.2541	1
136.4942	1
136.9695	71
137.5151	1
137.6453	1
137.9408	6
138.0671	1
138.1974	2
138.3409	1
138.4957	1
138.9331	51
139.2144	1
139.3184	1
139.5436	1
139.9444	16
140.116	4
140.4176	5
140.5297	4
140.6192	2
140.9362	219
141.1499	2
141.2799	2
141.4863	2
141.9451	170
142.3509	3
142.9551	259
143.4199	2
143.9588	74
144.1711	2
144.2936	2
144.9549	205
145.366	1
145.9547	30
146.1668	4
146.4677	1
146.5925	1
146.9576	411
147.2647	1
147.4023	3
147.5392	1
147.7402	1
147.9835	20
148.1626	2
148.4279	2
148.6332	1
148.9629	55
149.2901	2
149.4487	1
149.9172	6
150.104	2
150.2768	2
150.9327	42
151.3235	3
151.9277	107
152.2954	4
152.9445	154
153.295	3
153.557	1
153.9568	73
154.3205	1
154.5263	3
154.9681	273
155.2076	3
155.3469	2
155.4667	3
155.6121	1
155.9723	143
156.2544	3
156.9901	240
157.2146	3
157.4768	2
157.9745	62
158.276	3
158.4663	1
158.9779	174
159.2561	2
159.4398	1
159.608	1
159.9924	35
160.2066	1
160.3965	1
160.5878	3
161.0037	70
161.2323	2
161.3263	1
161.5963	1
161.9799	7
162.3089	1
162.6475	3
162.9834	29
163.2592	3
163.375	3
163.9606	18
164.3024	5
164.9624	260
165.4605	3
165.9799	90
166.2074	2
166.3907	2
166.9852	177
167.4536	2
167.9955	70
169.0052	190
169.5077	2
170.0212	73
170.4692	3
171.0156	148
171.3786	2
171.6166	1
172.009	47
172.2518	1
172.4614	1
172.6302	1
173.0215	143
173.3347	2
173.4634	3
173.7358	2
174.0225	15
174.3407	2
174.5533	3
175.0236	35
175.3795	2
175.5281	3
175.6434	1
175.9708	31
176.2382	1
176.9855	29
177.176	7
177.3767	5
177.9675	144
178.5394	3
178.9809	216
179.2906	1
179.5163	2
179.9807	99
180.2133	3
180.3604	1
180.988	185
181.4474	3
182.0049	72
182.2816	2
182.5324	4
183.0087	170
183.3823	1
183.5915	3
183.9995	50
184.4605	2
185.0081	81
185.4028	2
185.6465	2
186.0057	13
186.2715	2
186.5243	2
187.0025	34
187.2135	4
187.4534	2
187.936	11
188.3727	4
188.9609	83
189.2644	3
189.6388	4
189.9823	32
190.1888	4
190.9823	159
191.4487	2
191.9773	94
192.251	3
192.4785	4
192.9806	192
193.4414	3
193.9823	90
194.275	2
194.5304	3
194.9978	195
195.2437	2
195.3673	2
195.5676	3
195.998	61
196.3476	3
197.0043	122
197.3721	3
197.5844	1
198.0014	37
198.2636	1
198.5708	3
198.9985	61
199.3688	2
199.5564	2
199.9753	26
200.9672	33
201.4848	5
201.9666	89
202.1995	4
202.9664	92
203.2779	3
203.4076	2
203.9655	36
204.282	5
204.4007	2
204.9838	117
205.2657	3
205.506	4
205.9922	100
206.2354	2
206.5328	3
206.9991	188
207.4245	2
208.0016	68
208.2263	3
208.453	3
209.0095	143
209.4375	3
209.6261	6
210.0117	49
210.2713	1
211.0101	93
211.2609	3
211.4678	3
211.6078	1
212.0028	19
212.3359	1
212.515	2
212.6363	2
213.0113	59
213.4624	5
213.9855	12
214.1445	5
214.5484	66
214.9914	102
215.4374	5
215.9937	48
216.2967	1
216.4831	2
217.0125	117
217.3177	2
217.5811	2
218.0136	42
218.3728	2
219.0159	127
219.2836	3
219.4403	2
219.6619	4
220.0291	71
220.2963	1
220.5152	3
221.033	122
221.3843	2
222.0289	38
222.5785	4
223.0463	107
223.5289	6
224.0368	26
224.378	3
224.6037	4
225.0586	49
225.4939	5
225.7211	6
226.0394	33
226.381	3
227.0495	38
227.3455	5
227.6929	2
228.0283	41
228.3203	3
228.4986	3
229.0343	87
229.5195	3
229.6354	3
230.0477	49
230.4186	3
231.0552	121
231.4565	3
232.0666	55
232.5338	5
232.7441	4
233.0758	129
233.5653	3
233.688	1
234.0626	39
234.4653	3
235.0723	93
235.4877	3
235.6625	2
236.0634	23
236.3632	2
236.5843	2
237.0654	58
237.4664	2
237.732	4
238.091	14
238.5625	4
239.0355	60
239.4734	2
240.0393	22
240.412	2
241.026	41
241.3664	1
241.4811	2
242.039	31
242.4162	3
242.6119	2
243.0398	80
243.4544	3
244.0501	40
244.2796	2
245.0473	94
245.3862	2
246.0696	49
246.3008	4
247.0726	107
247.6302	4
248.0716	33
248.3403	3
248.4771	2
249.0795	83
249.4117	3
249.7229	2
250.0736	24
250.4335	3
250.6551	3
251.0758	30
251.4859	2
251.7147	5
252.0458	30
252.5571	4
253.0459	52
253.3892	5
254.0335	22
254.2957	3
254.4073	2
255.0668	69
255.3318	2
255.5284	6
255.6493	2
256.0579	35
256.4942	2
257.072	75
257.3748	3
257.5318	3
257.6606	3
258.0681	31
258.3079	3
259.0658	84
259.385	1
259.5633	1
259.6539	1
260.0631	32
260.5381	3
261.0826	65
261.3531	3
261.5557	4
261.6541	2
262.0756	19
262.5183	4
262.6295	2
263.0929	64
263.3721	3
263.46	1
264.0638	14
264.5621	2
264.6847	3
265.0832	39
265.5121	2
265.6575	1
265.8298	6
266.0766	22
266.3092	3
266.4809	1
267.0597	54
267.4882	3
267.6564	1
268.0786	22
268.5399	3
269.0651	53
269.4769	4
270.0732	26
270.3083	3
271.0746	59
271.37	3
271.6726	2
272.1017	31
272.4449	3
272.609	1
273.0873	57
273.5137	1
274.1158	18
274.4364	3
274.6902	2
275.1075	49
275.3657	3
275.4844	1
276.0925	20
276.3557	3
276.552	2
277.0947	38
277.547	1
278.0973	11
278.3771	2
278.5625	3
278.7401	2
279.1059	30
279.3205	4
279.4434	3
279.5712	2
280.0771	13
280.4345	3
281.1083	55
281.4765	2
281.7224	4
282.1184	31
282.4	2
282.6431	2
283.0918	51
284.0747	21
284.3778	1
284.5606	2
285.0992	52
285.4172	2
285.6022	2
285.8677	3
286.1317	18
286.3388	4
286.5594	1
287.1061	37
287.393	1
287.5311	3
287.7347	2
288.1	17
288.4354	2
288.5935	3
289.1205	29
289.4674	1
289.7395	1
290.0957	13
290.2595	4
290.4177	1
290.5616	3
290.6991	1
291.1124	24
291.5663	2
291.7445	2
292.1144	10
292.5677	1
293.1273	29
293.4018	1
293.5223	2
294.1332	14
294.5775	3
295.1194	39
295.578	1
296.0702	16
296.6137	1
297.1089	43
297.51	1
297.7045	4
298.115	18
298.3317	3
298.5198	2
299.1028	43
299.4671	2
300.0873	12
300.4781	1
301.1227	33
301.4508	2
301.674	2
302.0756	10
303.1128	24
303.4745	1
303.7514	2
304.0911	7
304.485	3
304.5942	1
305.0867	19
305.3858	1
305.5285	1
305.7348	3
306.1232	8
306.4288	2
306.6723	2
307.12	31
307.3985	2
307.5506	1
308.0591	8
308.532	1
309.0834	22
309.4321	1
309.6629	1
310.1309	12
310.3781	2
310.5353	1
311.0892	35
311.4752	1
311.6339	1
311.7889	2
312.0649	13
312.3444	1
312.551	2
312.7733	2
313.1172	28
314.0354	14
314.4574	2
315.1226	49
315.5618	2
315.7306	1
316.1091	12
317.1087	17
317.538	3
317.6561	1
317.8222	2
318.1042	5
318.4878	1
319.1163	14
319.5144	1
320.0743	4
320.244	3
320.4101	2
321.0854	14
321.4607	1
321.6992	2
322.1068	8
322.2522	4
322.5215	1
323.0868	26
323.2272	12
323.3841	1
323.6421	1
323.7481	1
324.1028	8
324.3959	1
324.5356	2
324.7363	1
325.1083	21
325.438	2
325.7225	3
326.1111	11
326.339	2
326.4724	1
326.5971	1
327.1083	31
327.4439	1
327.6052	4
327.6934	1
328.0821	11
328.2499	6
328.4478	3
328.6831	2
329.1371	30
329.4706	1
329.6026	1
329.8293	3
330.1694	8
330.4628	1
330.6687	3
331.1329	20
331.2987	10
331.6668	2
331.8986	3
332.1419	8
332.4656	3
333.1403	30
333.4367	1
333.6614	3
333.7677	2
334.1259	12
334.2997	4
334.4289	1
335.1297	17
335.6819	3
335.8672	2
336.1228	6
336.3167	3
336.4877	1
336.7678	3
337.142	26
337.5702	1
337.6707	1
337.8359	2
338.1329	7
338.7842	3
339.1222	22
339.5864	3
339.7586	3
340.0915	11
340.2666	3
340.5781	2
341.1314	18
341.5312	2
342.1356	10
342.5419	1
342.7759	2
343.1435	17
343.4285	2
344.0144	5
344.232	3
344.3031	1
344.4647	2
345.1476	15
345.4105	3
345.5448	1
345.6935	2
346.1633	17
346.5684	2
346.7121	1
347.1532	16
347.4183	1
347.6468	3
347.9493	3
348.2072	11
348.43	1
348.7182	1
349.1342	11
349.4534	1
349.6783	1
350.0219	4
350.2009	3
350.3827	1
350.6027	2
351.0958	10
351.2892	4
351.4963	1
351.873	3
352.1966	6
352.372	1
352.6345	1
353.14	17
353.3932	2
353.5895	2
354.1274	7
354.3166	2
355.1446	23
355.4539	2
355.6093	1
355.8733	2
356.1784	7
356.7274	1
357.172	12
357.285	4
357.5239	1
357.729	1
358.0183	5
358.2839	2
358.5725	1
358.9778	4
359.2405	9
359.5306	1
359.7811	2
360.2116	9
360.5017	1
360.5845	1
360.9107	1
361.1792	10
361.3275	2
361.7639	1
362.0138	1
362.2104	3
362.4027	2
362.6828	2
363.1502	4
363.3584	1
363.5558	1
363.8648	1
364.1925	4
364.7141	2
365.1384	7
365.7935	1
366.0985	2
366.2388	2
366.3431	1
366.4992	2
366.6856	1
367.1878	12
367.5642	1
367.9305	2
368.2198	5
368.7725	2
369.2123	18
369.5923	1
369.7133	1
370.1502	5
370.3259	4
370.8104	2
371.2287	13
371.6031	1
372.2216	21
372.6378	1
372.9496	2
373.2355	12
373.4682	1
373.6828	1
374.1682	8
374.3872	3
374.9354	1
375.073	3
375.2646	4
375.5599	1
375.6759	1
376.1644	2
376.2653	1
377.1299	4
377.2827	2
378.0055	2
378.0869	1
378.2599	1
378.7571	1
378.8609	1
379.1968	7
379.5932	1
379.9709	3
380.2135	4
380.4972	1
380.6153	1
381.2115	15
381.55	1
381.8524	2
382.1247	4
382.2665	4
382.4351	3
382.7974	1
383.2252	19
383.5104	1
383.7409	2
383.8152	1
384.0918	4
384.3489	3
384.7625	3
385.2236	16
385.6112	1
385.9736	2
386.2035	7
386.4449	1
386.6351	1
386.8102	1
387.0027	2
387.2852	3
387.6131	1
387.8199	1
388.0729	2
388.2466	2
388.4037	2
388.5666	2
388.661	1
388.9148	3
389.0402	2
389.2745	3
389.5225	1
389.6926	2
390.0293	2
390.3054	2
390.469	1
390.6428	1
390.7877	1
391.1576	6
391.402	2
391.5008	1
391.6804	2
392.1613	1
392.3142	1
392.4202	1
392.7289	1
392.8918	2
393.2712	7
393.5287	1
393.8554	1
394.2125	3
394.4764	1
394.615	2
394.7701	1
395.205	14
395.5809	1
395.8536	1
396.2316	3
396.425	1
396.596	1
397.2006	5
397.4359	3
397.5787	1
397.6978	3
397.8667	2
398.2116	6
398.5898	2
399.2271	25
399.4804	4
399.6103	2
399.7121	1
400.2339	17
400.6107	3
401.2669	57
401.6611	3
401.864	1
402.134	6
402.3528	5
402.4632	3
402.7513	2
403.1369	4
403.3795	4
403.8092	1
404.2807	2
404.8585	1
405.0542	1
405.1986	2
405.3366	2
405.4991	1
405.6754	1
406.194	3
406.3529	2
406.5277	2
406.6194	1
406.8152	1
407.0341	1
407.193	5
407.3693	1
407.6272	1
407.8056	1
407.9956	1
408.1156	2
408.2709	2
408.51	2
408.6235	1
408.7976	3
408.9248	2
409.3005	11
409.6531	2
409.9025	1
410.0629	1
410.3671	7
410.5673	1
410.7075	1
411.2604	28
411.681	2
411.7656	1
412.0699	1
412.2376	3
412.5836	1
412.7985	1
413.2484	30
413.6854	2
413.989	3
414.2436	11
414.3914	7
414.548	2
415.2872	18
415.5563	1
416.0186	1
416.1543	1
416.2661	2
416.4565	2
416.5993	1
417.2616	12
417.5386	1
417.9022	1
418.0169	1
418.2363	3
418.338	1
418.8099	1
419.1469	2
419.3092	2
419.4247	1
420.0871	1
420.3354	2
421.1826	1
422.126	2
422.2465	2
422.4739	1
422.6825	1
422.8442	1
423.1229	3
423.2275	2
423.9747	1
424.1422	2
424.3689	3
424.5429	1
424.836	1
425.184	6
425.3407	4
425.4858	1
425.7147	1
425.9198	1
426.2953	4
426.7249	1
427.2471	17
427.5988	2
428.2343	22
429.2557	156
429.6377	2
429.8686	3
430.2762	9
430.7589	3
431.0193	2
431.1918	3
431.3801	3
431.7033	1
431.8029	1
432.0779	1
432.2792	2
432.3658	1
432.8666	1
433.2729	1
433.9058	1
434.1953	4
434.2992	2
434.4175	2
434.816	1
435.2101	5
435.3703	2
435.5017	2
436.064	1
436.2301	1
436.4004	1
437.0617	1
437.2581	3
437.3837	2
438.9159	1
439.2401	4
439.7694	1
439.9333	1
440.2056	4
440.3782	2
440.5565	1
440.9075	1
441.2881	7
441.5149	1
442.139	6
442.2704	3
442.4676	1
443.2759	8
443.5251	1
444.041	3
444.2273	3
444.3762	3
444.7974	2
445.2511	14
445.4722	6
445.9425	1
446.0329	1
446.3356	4
446.5083	1
446.7395	1
447.1312	1
447.27	4
447.4528	1
447.5858	1
447.8257	1
448.0309	2
448.1848	1
448.3648	1
448.5079	1
448.6069	1
448.8881	1
449.1432	1
449.3463	1
450.1204	1
450.9025	1
451.0406	1
451.2025	2
451.3167	1
451.731	2
451.9312	1
452.1481	1
452.3354	2
452.5927	1
452.7424	1
453.281	4
453.96	1
454.2767	2
454.5406	1
454.9723	1
455.0967	2
455.2413	2
455.3737	1
455.7787	1
456.0122	1
456.2068	1
456.3963	1
456.6009	1
456.9626	1
457.1752	2
457.3531	3
457.5202	2
457.8956	1
458.0396	1
458.203	1
458.4005	2
459.0089	1
459.181	1
459.3597	3
459.5478	1
459.7011	1
459.9377	1
460.0469	1
460.3226	4
460.4644	2
460.7516	1
460.9137	1
461.109	1
461.2103	1
461.5323	1
461.8687	2
462.5098	1
463.1712	1
463.3507	1
463.5302	1
463.8348	1
464.0309	2
464.2965	2
464.6374	1
464.7836	2
465.1295	1
465.3053	6
465.4354	1
465.684	2
465.9059	3
466.1662	1
466.4018	2
466.5833	1
466.8941	2
467.291	4
467.3936	2
467.5281	1
467.8224	1
468.0703	3
468.3574	2
468.5967	1
468.768	1
469.0218	1
469.1353	1
469.3906	1
469.7369	1
470.0262	3
470.298	4
470.6422	4
471.0125	3
471.3582	3
471.544	2
471.7074	1
471.9591	2
472.3142	2
472.5334	2
472.6838	1
473.1271	1
473.3138	1
473.4555	4
473.598	2
473.7159	2
473.8924	1
473.9994	1
474.1419	1
474.3647	1
474.5043	1
474.7647	1
474.994	1
475.295	4
475.4975	1
475.7276	2
476.0285	2
476.2882	6
476.4886	4
476.6738	2
477.0233	2
477.2548	1
477.3814	1
477.6925	1
478.047	2
478.2909	2
478.5304	2
478.9283	1
479.2417	3
479.3473	2
479.5094	2
480.1013	2
480.2106	1
480.3047	1
480.6036	1
480.7679	1
481.3331	5
481.4995	3
481.692	2
481.8303	2
482.4318	5
482.5823	3
482.8783	2
483.1613	4
483.4589	3
483.7875	8
484.1661	4
484.5323	5
484.8494	3
485.2454	5
485.5089	3
485.6479	1
485.8868	1
485.9984	3
486.2749	2
486.7028	1
486.9012	1
487.1401	1
487.256	2
487.4022	1
487.5673	1
487.7433	1
487.9793	3
488.2233	4
488.4036	6
488.8366	2
488.9684	1
489.1618	2
489.3588	1
489.5492	2
489.6817	2
490.1496	1
490.2951	2
490.7499	1
490.8658	1
490.9832	3
491.0882	1
491.3301	4
491.4916	3
491.5988	1
491.953	1
492.2615	6
492.5469	1
492.933	1
493.3523	8
493.7377	1
493.9395	1
494.3003	2
494.6084	1
495.0878	1
495.3677	5
495.5391	2
495.6866	1
495.845	1
496.3245	4
496.5422	2
496.8069	1
497.2452	6
497.5136	5
497.6004	3
498.0467	2
498.3027	7
498.3917	3
498.613	1
498.7895	2
498.9711	2
499.2178	3
499.3653	2
499.5187	2
499.7075	1
499.8175	1
500.1379	1
500.3665	2
500.7702	2
501.1291	3
501.383	2
501.5516	2
501.7477	1
501.9437	1
502.1376	3
502.4104	1
502.9017	2
503.045	2
503.2635	2
503.4806	4
503.783	1
504.0305	2
504.2599	4
504.5544	2
504.786	2
504.964	2
505.2759	4
505.3707	2
505.6927	2
506.3767	30
506.8109	3
507.2329	2
507.4377	1
507.9111	3
508.2028	3
508.4149	1
508.6516	1
509.311	6
509.4905	2
509.7345	3
510.1181	3
510.3006	1
510.4316	3
510.5648	2
511.3105	16
511.5421	8
511.9005	1
512.0359	3
512.3842	16
513.059	2
513.2964	5
513.5137	4
513.7179	1
513.8135	1
513.9793	1
514.4507	1
514.5832	1
515.1205	1
515.4225	1
515.9968	1
516.0974	1
516.1981	1
516.3719	1
516.7434	1
517.217	1
517.3981	2
517.5596	4
517.7632	3
517.8363	1
517.9964	3
518.3448	13
518.5874	5
518.9785	2
519.3834	21
519.5761	9
519.8325	3
519.96	1
520.3574	2
520.4586	1
520.627	1
521.049	1
521.3757	5
521.651	3
521.9293	2
522.2827	5
522.4952	2
522.7488	1
523.3494	4
523.4824	3
523.5699	1
523.7766	2
523.8951	2
524.0238	2
524.2804	3
524.545	2
524.7994	1
525.2888	5
525.5374	2
525.6849	1
525.8468	3
526.1721	1
526.4013	2
526.6218	2
526.728	1
526.8278	1
527.0433	2
527.2912	3
527.4329	1
527.7481	3
528.213	5
528.4053	4
528.5687	1
528.9382	3
529.0936	1
529.2325	3
529.4696	2
529.6251	1
529.8564	2
530.3113	3
530.6164	1
530.8752	1
531.1378	1
531.4285	1
531.6736	2
531.85	2
532.0923	1
532.2377	1
532.4872	3
532.6976	2
532.8798	2
533.2161	2
533.6457	2
533.8367	2
534.2634	1
534.4131	1
534.6286	2
534.8441	1
535.0358	1
535.213	1
535.3157	1
535.4835	3
535.8141	1
535.9826	2
536.2264	2
536.6032	4
536.8629	1
537.0503	2
537.4532	4
537.9509	2
538.3068	8
538.4696	4
538.602	3
538.7886	3
539.3826	13
539.6141	6
539.7002	2
539.7921	1
540.3571	30
540.5387	15
540.6776	2
540.8259	1
541.017	3
541.3519	4
541.6182	2
541.7716	1
541.8983	1
542.2217	2
542.5068	2
542.8903	1
543.1342	1
543.3346	3
543.4308	1
543.6204	1
543.8013	1
543.988	1
544.4555	3
544.6061	1
544.8137	1
545.3739	1
545.5381	1
545.8682	1
545.9797	1
546.7924	1
546.9017	1
547.197	1
547.5343	2
547.8868	1
548.1423	2
548.3515	1
548.5483	1
549.1593	4
549.2831	2
549.3844	1
549.6494	1
549.8629	2
550.062	2
550.4152	3
550.6541	1
550.8351	5
550.9502	2
551.1341	2
551.4012	5
551.5352	3
551.7835	3
552.0644	5
552.2498	5
552.4792	4
552.6248	2
552.7891	5
552.9274	3
553.1859	7
553.3734	4
553.613	4
553.7057	2
554.261	6
554.5695	5
554.8135	4
555.4363	22
555.8237	4
556.4645	8
556.9323	8
557.1481	4
557.5298	10
557.776	5
558.0628	5
558.7313	6
559.5837	6
559.8408	5
560.1074	6
560.3196	6
560.4695	4
560.7882	5
561.054	3
561.3322	6
561.7189	5
561.9203	3
562.0536	1
562.4071	8
562.7888	2
562.9706	2
563.1235	3
563.3003	5
563.4575	4
563.7726	4
563.9052	2
564.2145	3
564.3775	4
564.4651	2
564.6702	2
565.3906	26
565.8591	4
566.1766	3
566.3617	2
566.6061	1
566.7811	1
567.1412	4
567.335	4
567.8325	6
568.3943	11
568.7805	8
569.145	7
569.4567	9
569.7344	7
570.5314	13
572.3758	18
573.1656	17
573.8434	21
574.7448	21
579.4314	57
580.4849	328
581.5002	41
583.4664	402
583.9512	27
585.0875	20
586.058	21
586.7153	21
589.5833	31
598.4255	999
599.5387	477
600.4451	216
601.3074	99
602.4388	54
603.0581	29
603.8648	18
604.61	14
604.9587	11

NAME: Echinenone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 550.42
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C(C)2)C(C)(C)CCC2)C)C)1)(C)C
INCHI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
INCHIKEY: InChIKey=QXNWZXMBUKUYMD-QQGJMDNJSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000149; CHEMSPIDER 4444648; KEGG C08592; PUBCHEM 5281236;
Comment: PrecursorMz=550.42, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1607
11.9478	1
14.9738	2
22.9244	5
24.9255	1
25.9374	8
26.9491	55
27.9604	6
28.9606	39
30.9375	2
35.9328	1
36.9268	10
37.9283	17
38.9325	115
39.1947	1
39.7365	1
39.94	18
40.2593	1
40.9482	264
41.9345	5
42.9476	114
43.9251	1
43.9912	1
44.9045	2
47.8973	1
48.6942	1
48.923	1
49.6796	1
49.9228	39
50.6118	1
50.9254	75
51.1317	1
51.9341	27
52.9389	134
53.9379	6
54.9482	351
55.9575	19
56.9636	33
57.9802	2
58.0882	1
58.9464	3
60.4042	1
60.9056	4
61.9164	22
62.9177	52
63.9253	11
64.0613	1
64.1693	1
64.3034	1
64.9358	109
65.4603	1
65.9279	12
66.1486	1
66.3282	1
66.6497	1
66.9431	159
67.954	6
68.9534	428
69.2043	1
69.9401	7
70.9542	8
71.9811	1
72.8375	2
72.916	2
73.8977	19
74.1753	1
74.903	21
75.412	1
75.8803	12
76.4419	1
76.6295	2
76.9178	263
77.1702	4
77.3905	1
77.5318	2
77.9306	47
78.1458	2
78.2418	1
78.398	1
78.6124	1
78.9291	245
79.9344	24
80.4415	1
80.6599	2
80.9391	241
81.1831	1
81.6739	1
81.9708	8
82.3199	1
82.9477	61
83.845	1
83.9753	2
84.7977	2
84.9323	6
85.0346	1
85.8814	8
85.9645	4
86.324	1
86.912	11
87.4575	1
87.5809	1
87.9149	6
88.054	1
88.1873	1
88.3139	1
88.4811	2
88.5952	2
88.9122	26
89.09	2
89.2943	4
89.5773	1
89.9422	11
90.0756	2
90.2326	1
90.316	1
90.4645	2
90.9286	488
91.219	1
91.3903	1
91.4693	1
91.6568	1
91.9281	56
92.1441	2
92.2273	1
92.3255	1
92.9455	301
93.9474	16
94.6389	1
94.9578	213
95.4298	1
95.6205	1
95.702	1
95.9371	5
96.9511	34
97.873	7
98.6497	1
98.9237	5
99.3578	1
99.9031	3
100.0105	1
100.5007	1
100.6529	2
100.7716	1
100.9409	13
101.1467	2
101.5002	2
101.9223	30
102.2186	1
102.4113	1
102.6578	2
102.938	87
103.3198	3
103.6588	3
103.9496	41
104.1346	2
104.312	2
104.4913	3
104.95	546
105.1928	1
105.3006	1
105.4055	1
105.5483	1
105.9595	59
106.2294	1
106.32	1
106.9651	213
107.1844	1
107.3173	1
107.4466	2
107.6222	1
107.9605	18
108.9677	103
109.9622	3
110.5892	1
110.6888	1
110.9512	26
111.9005	1
112.3763	2
112.4696	2
112.8973	11
113.2013	2
113.3606	1
113.584	2
113.7769	5
113.9207	10
114.079	3
114.1857	3
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432.6423	1
432.7847	1
433.0233	1
433.2506	1
433.7534	2
434.0776	1
434.343	1
434.789	1
434.9007	1
435.0251	1
435.1895	3
435.4109	1
435.5921	1
435.8455	1
436.0849	3
436.3136	2
436.4761	2
436.6185	2
436.9021	5
437.1415	4
437.3836	5
437.6411	2
437.8985	3
438.142	5
438.3359	2
438.4523	4
438.5667	2
438.7767	1
438.9078	2
439.0269	4
439.1626	2
439.3125	3
439.5599	2
439.6723	1
440.0315	2
440.2623	2
440.3727	1
440.5526	2
440.9727	2
441.2657	3
441.6451	2
442.2358	3
442.4131	1
443.2066	6
443.7734	1
444.1735	5
444.3883	5
444.6774	1
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446.9421	1
447.1703	1
447.4187	1
448.1911	2
448.8016	1
448.9609	1
449.2829	2
450.0019	2
450.25	2
450.3723	2
450.4866	1
451.1543	3
451.3983	1
451.554	1
452.2606	6
452.7405	1
452.9304	1
453.0554	1
453.2191	4
453.5741	1
453.772	1
453.9084	1
454.3931	1
454.492	1
454.7107	1
454.9774	1
455.063	1
455.172	1
455.4688	2
455.6133	1
455.8025	1
456.0084	1
456.1174	4
456.3327	4
456.5741	1
456.8329	2
457.0135	4
457.0863	2
457.2274	3
457.4468	2
457.6394	2
457.8045	4
458.3014	169
458.7796	3
459.0805	2
459.4029	2
459.5748	1
459.6825	1
459.938	2
460.0624	1
460.3313	1
460.6563	1
460.9085	1
461.0851	1
461.2423	1
461.4731	1
461.7774	1
462.1454	1
462.2731	2
462.8832	1
463.104	3
463.2572	1
463.4974	3
463.5817	1
463.8105	2
463.9396	2
464.1838	2
464.6127	1
464.7625	1
465.2336	2
465.6585	1
465.813	2
465.9736	1
466.0914	3
466.2232	2
466.3517	1
466.9004	1
467.2424	1
467.4539	2
467.66	1
468.2957	1
468.8104	1
469.0085	1
469.2635	3
470.2689	8
470.6953	1
471.0587	3
471.3164	6
471.5099	4
472.2677	1
472.4712	1
472.9586	1
473.3362	1
473.6923	1
473.8537	1
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474.7067	1
475.1633	2
475.3716	1
475.5055	1
475.616	1
475.7465	1
476.2615	1
476.7309	1
476.8494	1
477.2156	3
478.2203	2
478.3888	4
478.4684	1
479.0246	2
479.1563	4
479.3174	3
479.522	2
479.9278	1
480.1872	2
480.4647	2
480.7121	1
480.8492	2
481.1494	4
481.3453	3
482.2226	2
482.4145	1
482.5904	1
482.8505	1
483.0558	2
483.5393	1
483.8529	1
484.3518	1
484.6053	1
484.701	1
485.4253	1
485.9737	1
486.3463	1
486.6025	1
486.854	1
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488.2808	2
488.4621	1
489.3103	2
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490.0443	1
490.1921	1
490.3808	1
490.625	1
491.1984	1
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492.0548	1
492.1773	1
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492.817	1
493.082	2
493.2198	2
493.3068	1
493.4199	2
493.7317	1
493.8977	1
494.326	7
494.5863	1
494.6867	1
495.1398	1
495.3827	1
495.7361	1
495.8559	1
496.1644	1
496.4322	1
497.3987	1
497.5533	1
499.2729	1
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502.1818	1
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504.4529	1
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506.8917	1
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509.4579	1
510.2728	3
510.4145	1
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512.3641	1
512.8241	2
513.0341	1
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514.3253	1
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514.9431	1
515.0328	1
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516.288	2
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516.6398	2
517.1782	1
517.33	1
517.4971	1
517.6269	3
518.1921	4
518.4315	2
518.675	1
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519.4669	6
519.5974	1
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520.5131	4
521.3466	22
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522.5942	4
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522.9515	1
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524.048	2
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525.3159	1
525.4478	1
525.619	1
525.8024	2
525.9636	1
526.1429	4
526.4788	3
526.7211	3
526.9191	2
527.0757	2
527.3882	6
527.9417	4
528.0748	2
528.2441	1
528.4268	3
528.6269	4
528.9401	3
529.0914	5
529.2018	3
529.4628	5
529.8061	4
529.9861	5
530.1267	3
530.4205	7
530.6567	5
531.0764	8
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531.6406	5
532.3187	26
532.5309	20
532.6989	11
532.8321	9
533.312	19
533.5396	13
534.3322	21
535.3685	170
535.8646	10
536.4718	8
537.0067	9
537.223	7
537.4694	7
537.8389	5
538.1121	7
538.554	6
539.0522	7
539.4017	6
539.5751	5
539.6755	2
539.8544	4
540.2883	6
540.6807	7
541.0128	7
541.5077	9
541.797	4
542.0528	9
542.3702	8
542.7573	8
543.0104	9
543.6949	12
550.3798	999
551.2279	308
552.1936	137
552.8298	73
553.7603	38
554.706	22
554.978	19
555.3383	13
555.6277	14
555.9767	9
556.3223	9
556.8043	8
557.0582	4
557.4059	5
557.686	5
557.8918	3
558.0797	5
558.2883	4
558.5377	4
558.7643	2

NAME: Fritschiellaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 582.41
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C2(C)C)C(C)=CC(O)C2)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,37-/m0/s1
INCHIKEY: InChIKey=JKMGDISLOMKFOX-HZYGIUPKSA-N
COLLISIONENERGY: 3
FORMULA: C40H54O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000150; CHEMSPIDER 4475911; PUBCHEM 5316963;
Comment: PrecursorMz=582.41, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1537
11.9581	1
13.9662	2
14.9678	7
22.9162	1
25.9402	8
26.9463	55
27.4454	1
27.9397	2
28.9524	47
29.9406	2
30.9393	7
36.917	9
37.9201	19
38.9258	136
39.5549	1
39.9407	19
40.5177	1
40.9428	221
41.945	6
42.9324	184
43.9256	3
44.9365	7
46.897	1
48.9193	4
49.207	1
49.9094	45
50.9202	106
51.9273	36
52.9328	157
53.9379	12
54.9415	279
55.953	7
56.7395	1
56.948	67
57.9113	2
58.9415	37
59.9095	1
60.9183	8
61.0462	1
61.7589	1
61.9181	31
62.9135	74
63.1861	1
63.3697	1
63.9231	16
64.3286	1
64.4968	1
64.682	1
64.928	120
65.9335	21
66.9374	149
67.9275	6
68.5023	1
68.935	152
69.437	1
69.9371	5
70.9192	76
71.9508	1
72.1816	1
72.8953	6
73.6779	1
73.9025	25
74.9067	33
75.0873	1
75.2557	1
75.3461	1
75.4943	1
75.6203	1
75.8983	17
76.1859	2
76.5598	2
76.9124	304
77.2478	2
77.3921	1
77.5242	1
77.6205	2
77.6793	1
77.9208	66
78.465	1
78.9223	261
79.4847	1
79.9285	39
80.1249	1
80.2432	1
80.9317	272
81.1975	1
81.4528	1
81.911	23
82.9204	63
83.9434	4
84.9254	52
85.2594	1
85.7452	1
85.9075	7
86.6637	1
86.9029	12
87.9159	6
88.3378	1
88.9012	41
89.2871	1
89.4344	4
89.9052	13
90.1791	3
90.4391	2
90.9196	509
91.353	2
91.6619	1
91.9266	63
92.2158	1
92.5283	1
92.9341	289
93.1952	1
93.2985	2
93.6088	1
93.9346	21
94.3257	2
94.4838	1
94.5593	1
94.9323	236
95.2025	1
95.3204	1
95.6947	1
95.9339	13
96.3961	1
96.9314	42
97.9292	5
98.6351	1
98.9099	7
99.735	1
99.9408	2
100.4627	1
100.9062	9
101.0659	1
101.2928	2
101.3967	2
101.9263	32
102.4769	1
102.9271	106
103.3415	1
103.5201	1
103.9368	46
104.2243	1
104.4107	1
104.5458	3
104.9377	491
105.3868	2
105.6644	2
105.9485	48
106.2127	1
106.3589	1
106.9455	203
107.3594	1
107.5075	1
107.9538	26
108.1352	1
108.2684	1
108.4029	1
108.9524	132
109.2122	1
109.9237	11
110.9301	35
111.146	1
111.2994	1
111.5003	1
111.923	1
112.2334	1
112.6042	2
112.9276	11
113.1499	1
113.3919	5
113.5877	1
113.932	10
114.0341	5
114.2688	2
114.4649	3
114.9137	262
115.3776	2
115.5899	2
115.9149	92
116.17	2
116.3851	3
116.9175	233
117.2425	1
117.3496	1
117.4611	1
117.9306	53
118.2075	1
118.4131	1
118.9292	417
119.3338	2
119.6094	2
119.9216	41
120.1898	2
120.451	3
120.9315	184
121.2064	1
121.334	1
121.5071	1
121.6515	1
121.9171	19
122.9188	207
123.9232	17
124.106	1
124.4189	2
124.9007	18
125.2913	1
125.4582	2
125.8968	16
126.1169	1
126.9007	81
127.8936	265
128.2229	2
128.5116	6
128.9034	293
129.2292	2
129.3731	1
129.9124	118
130.3892	3
130.9117	275
131.4359	2
131.9187	71
132.2237	3
132.3134	1
132.9159	233
133.1808	2
133.41	1
133.9032	28
134.1827	1
134.317	2
134.9138	132
135.2387	1
135.4077	1
135.5755	1
135.6676	1
135.9197	12
136.2073	1
136.3576	1
136.9129	53
137.2027	1
137.8954	28
138.1928	1
138.4149	1
138.5368	1
138.8987	46
139.1754	1
139.8978	11
140.1446	4
140.4408	3
140.8914	201
141.1366	1
141.2194	1
141.3923	4
141.9045	175
142.1473	5
142.3302	2
142.4309	1
142.9075	312
143.1788	2
143.3633	3
143.4707	2
143.9083	111
144.3823	2
144.5215	1
144.9153	322
145.207	2
145.4671	2
145.9234	44
146.2497	2
146.364	2
146.4704	2
146.9258	138
147.2234	1
147.3854	1
147.4628	1
147.8975	14
148.9245	25
149.371	2
149.4393	1
149.8987	11
150.3132	2
150.911	41
151.1599	2
151.2641	3
151.4308	5
151.8924	85
152.2053	2
152.4339	4
152.9099	119
153.2324	1
153.4765	2
153.9203	57
154.3656	1
154.9224	204
155.5254	2
155.9286	133
156.1727	1
156.3227	3
156.4495	2
156.5975	3
156.9418	243
157.3489	3
157.9439	58
158.171	3
158.5464	2
158.9514	139
159.477	4
159.5793	1
159.9438	27
160.3225	1
160.9605	96
161.227	1
161.444	2
161.5679	3
161.9378	13
162.3533	1
162.9346	30
163.4766	2
163.9316	12
164.1611	4
164.3404	4
164.928	179
165.3284	2
165.4709	1
165.9407	69
166.2257	2
166.5095	2
166.946	135
167.2831	1
167.5362	1
167.9448	57
168.3327	1
168.5374	1
168.9628	160
169.249	2
169.5004	2
169.9682	67
170.3293	1
170.5365	2
170.9717	114
171.4575	3
171.5565	1
171.9712	31
172.3732	3
172.5517	2
172.9633	82
173.2079	1
173.4343	1
173.6561	2
173.9683	13
174.474	2
174.9645	36
175.2088	1
175.3404	2
175.9229	22
176.3558	1
176.5388	2
176.9408	26
177.2854	3
177.9242	86
178.9367	134
179.2283	2
179.9451	54
180.2119	2
180.4862	1
180.9515	135
181.3079	2
181.5776	3
181.964	65
182.2094	2
182.9622	124
183.1881	3
183.3075	2
183.429	1
183.9502	25
184.1627	2
184.5571	2
184.9802	77
185.2615	2
185.3756	1
185.6066	2
185.9647	16
186.3814	2
186.5357	2
186.9491	38
187.3287	3
187.5382	2
187.9879	13
188.1744	4
188.4099	2
188.9259	53
189.4924	3
189.9298	20
190.4292	3
190.9302	70
191.2404	1
191.5083	2
191.9482	53
192.2279	2
192.9361	104
193.3484	2
193.5505	1
193.9451	60
194.178	2
194.3904	2
194.9437	123
195.4105	2
195.9388	47
196.3894	2
196.9584	103
197.3476	2
197.9491	22
198.459	2
198.9753	39
199.2965	2
199.5019	1
199.6033	1
199.915	13
200.2274	1
200.3316	1
200.431	1
200.9574	31
201.2014	2
201.9049	37
202.3892	3
202.5703	3
202.9429	48
203.2997	2
203.5084	1
203.6745	4
203.9587	19
204.2443	2
204.4263	1
204.94	58
205.3193	2
205.4855	1
205.9631	40
206.3082	2
206.4209	3
206.5831	1
206.9571	87
207.2851	3
207.5155	2
207.964	39
208.3466	1
208.5392	1
208.9659	87
209.3603	2
209.4691	1
209.6226	2
209.9814	24
210.2217	2
210.3932	2
210.9643	60
211.2481	1
211.3728	2
211.5589	2
211.9455	12
212.1758	1
212.3543	2
212.6714	3
212.9714	24
213.6377	1
213.9633	5
214.329	3
214.5601	2
214.9618	50
215.4409	2
215.9629	21
216.3054	3
216.4684	1
216.9499	35
217.3382	2
217.4702	1
217.712	3
217.974	25
218.3251	2
218.4164	1
218.9681	50
219.2751	1
219.9986	23
220.3715	1
221.0026	57
221.2352	2
221.9863	22
222.4489	4
223.0092	49
223.3556	2
224.0228	12
224.3173	2
225.0015	33
225.3031	1
225.9945	15
226.3073	2
226.4842	1
226.9747	24
227.3258	1
227.5694	1
227.9657	16
228.5051	2
229.007	25
229.3425	1
230.0079	12
230.2795	2
230.4579	1
230.6269	2
231.0011	38
231.2589	1
231.5056	1
232.031	24
232.2903	1
232.4983	2
233.0239	43
233.5628	2
234.0116	11
235.022	38
235.3593	1
235.5474	1
236.0354	11
236.291	1
236.5479	1
237.0354	27
237.291	2
238.0337	8
238.2901	2
238.4722	1
238.6924	4
239.0288	24
239.4772	1
239.6475	1
239.7831	1
240.0404	7
240.2643	2
240.4597	1
240.6092	1
240.9952	16
241.359	1
241.6178	1
241.7806	3
242.0109	11
242.1891	2
242.3171	1
242.4841	1
242.9943	28
243.6459	2
244.0288	13
244.3686	1
244.5114	1
245.0066	27
245.3298	1
245.4615	1
246.0273	14
246.1645	5
246.2802	1
246.5485	1
247.0169	29
247.2845	1
247.5007	1
247.7203	2
248.025	9
248.3925	2
248.557	1
249.0285	27
249.4422	1
249.5859	1
249.7575	1
250.0303	8
250.3464	1
250.599	2
251.0241	16
251.3019	2
251.3821	1
251.5671	2
252.0244	10
252.3135	1
252.6703	1
253.0237	16
253.3366	1
253.4666	1
254.0429	7
254.2623	1
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576.0973	10
576.6756	8
577.3339	11
582.3452	999
582.9531	249
583.7335	114
584.4169	64
585.2224	38
585.5976	22

NAME: Fucoxanthinol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 616.41
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C=CC=C(C)C=C=C(C(C)(O)3)C(C)(C)CC(C3)O)=CC=CC=C(C)C=CC=C(C(=O)CC(O2)(C(C)12)C(C)(C)CC(C1)O)C
INCHI: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1
INCHIKEY: InChIKey=NZEPSBGUXWWWSI-FWFPOGQTSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000151; CHEMSPIDER 4524973; PUBCHEM 5375507;
Comment: PrecursorMz=616.41, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1511
14.9935	5
25.976	3
26.9838	13
27.0824	1
27.9952	2
28.9817	14
30.9772	2
36.9529	2
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448.7823	1
449.3253	2
450.0961	1
450.5776	1
451.32	1
451.6659	1
451.9818	1
452.1357	1
452.4054	1
452.6884	1
453.403	1
454.0217	1
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456.2402	2
456.752	1
457.321	3
457.794	1
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473.6171	1
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518.53	1
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518.7944	1
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520.2354	1
520.4366	1
520.8648	1
521.2012	1
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522.4866	2
523.2704	2
523.4578	2
523.6855	1
523.8493	1
524.368	11
524.6971	1
525.0167	1
525.3275	2
525.4796	2
526.42	1
526.8306	1
527.1318	1
527.3466	2
528.3553	3
528.537	2
528.9073	1
529.0641	1
529.2261	1
529.3933	1
529.5751	2
529.982	1
530.0861	1
530.3229	4
530.6066	1
531.1353	1
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532.5313	1
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533.3885	1
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534.4159	1
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535.2505	2
535.5754	1
535.8812	1
536.1034	1
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536.7965	1
536.9945	1
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537.5388	6
537.695	1
537.8557	1
538.2986	1
538.5092	1
538.6632	1
539.3733	1
539.5075	3
539.699	1
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540.4069	2
540.7862	1
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542.0202	1
542.3283	1
542.4443	1
542.9417	1
543.2117	4
543.3203	2
543.5118	2
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543.9858	1
544.4451	2
544.5684	1
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546.3223	1
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546.963	1
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548.5225	1
548.8499	1
548.9541	1
549.048	1
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580.1833	5
580.5037	5
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585.0449	2
585.3427	4
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586.4282	14
587.3987	10
588.546	12
589.4446	12
589.8203	12
590.124	11
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591.5436	14
593.8087	18
595.1244	25
598.2629	398
599.3568	37
601.2899	72
601.9883	10
602.3171	10
602.7441	10
603.5424	11
604.4698	15
605.2154	15
605.4788	13
605.7225	13
606.2523	12
607.0801	14
607.6496	15
609.3148	22
609.8212	18
616.4932	999
617.7156	246
618.6899	116
619.7553	56
620.4756	33
621.657	23
622.2495	14
622.9434	10
623.2723	8
623.8333	7

NAME: Isocryptoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=C1C)C(CCC(O)1)(C)C)C
INCHI: InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
INCHIKEY: InChIKey=JCRCKXUPYKELBT-QQGJMDNJNA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000152; CHEMSPIDER 8134916; PUBCHEM 9959307;
Comment: PrecursorMz=552.43, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1511
11.9547	1
13.9689	1
14.9675	2
22.9241	1
25.9551	5
26.9608	15
27.9631	3
28.9623	13
30.9436	1
36.9455	2
37.9489	4
38.9449	29
39.9673	2
40.9662	32
41.9418	1
42.9568	22
43.9353	1
44.9664	1
48.9513	1
49.9402	4
50.9574	4
51.9251	5
52.9618	13
53.9645	1
54.9688	31
55.4878	1
55.9799	1
56.969	11
57.5713	1
57.9723	1
58.8811	1
58.9661	1
59.9969	1
60.9598	1
61.892	3
62.9381	10
63.9551	1
64.9363	15
65.746	1
65.9566	3
66.7485	3
66.9685	27
67.9734	1
68.9755	109
70.0062	2
70.9582	8
72.9213	1
73.8957	4
74.6792	1
74.9351	7
75.6718	1
75.8492	2
75.9534	2
76.9149	80
77.1235	1
77.3223	1
77.4337	3
77.5284	1
77.6961	1
77.9337	23
78.9237	70
79.9356	11
80.3061	1
80.9447	126
81.8116	1
81.9639	2
82.9713	27
83.9688	2
84.6539	1
84.9711	1
85.8933	4
86.8725	3
87.9125	2
88.9016	12
89.2692	2
89.4979	1
89.7164	1
89.9627	6
90.1296	1
90.2516	1
90.9069	212
91.1699	1
91.3212	1
91.9312	26
92.2636	1
92.9537	168
93.6462	1
93.9502	8
94.3014	1
94.4471	1
94.9655	153
95.9708	8
96.5095	1
96.7014	2
96.9583	22
97.3257	1
97.8875	2
97.9881	2
98.8412	2
98.9907	3
99.7152	1
100.6752	1
100.7958	1
100.9647	4
101.3255	1
101.412	1
101.7066	2
101.9305	18
102.3197	1
102.6968	5
102.9324	42
103.1326	2
103.2649	1
103.4493	1
103.5563	1
103.9313	31
104.2011	1
104.4172	1
104.9379	371
105.3601	2
105.9616	35
106.1666	1
106.4896	1
106.9594	191
107.1973	1
107.3	1
107.9451	20
108.1383	1
108.2387	2
108.3803	1
108.9557	86
109.245	1
109.9506	5
110.21	1
110.7143	1
110.9597	18
111.9387	2
112.2791	1
112.4671	1
112.7281	4
112.9432	8
113.0594	2
113.1702	1
113.3626	1
113.5899	3
113.9294	4
114.0776	2
114.881	148
115.2326	1
115.3606	1
115.8954	56
116.1885	1
116.401	2
116.9076	161
117.168	1
117.4465	1
117.9159	34
118.225	1
118.3415	1
118.4562	1
118.9341	365
119.2267	3
119.3421	3
119.6809	3
119.9507	34
120.1614	1
120.3539	2
120.4465	3
120.9439	154
121.4422	1
121.9397	10
122.3026	1
122.4399	1
122.9507	71
123.1713	1
123.4145	1
123.6504	1
123.9382	9
124.0866	1
124.9378	9
125.1791	1
125.3522	1
125.6784	4
125.9064	11
126.2603	1
126.8689	59
127.2861	3
127.8778	171
128.2441	4
128.8861	217
129.1647	2
129.3668	1
129.5346	2
129.9109	88
130.0985	3
130.3646	1
130.9075	226
131.1278	3
131.3335	1
131.4415	2
131.9286	58
132.2654	1
132.3508	1
132.9214	225
133.2887	1
133.5847	2
133.9375	27
134.557	1
134.9394	70
135.9203	8
136.2192	1
136.3842	1
136.4627	1
136.5566	1
136.9349	38
137.374	1
137.6673	2
137.9049	7
138.0578	1
138.1872	1
138.3488	1
138.503	3
138.918	50
139.1473	1
139.3462	1
139.9278	9
140.1089	4
140.876	147
141.3169	3
141.5293	4
141.9034	144
142.1352	4
142.9082	271
143.1558	1
143.4938	3
143.9196	87
144.2154	1
144.9314	284
145.3472	2
145.583	2
145.9448	31
146.2712	1
146.4272	3
146.9479	109
147.2371	1
147.3758	1
147.4858	1
147.947	15
148.1383	1
148.3634	1
148.5541	1
148.6949	3
148.962	43
149.2261	1
149.36	3
149.5653	1
149.9016	7
150.2272	1
150.8732	19
151.2782	1
151.8753	64
152.2498	2
152.8995	89
153.1124	2
153.216	2
153.417	2
153.9077	47
154.1138	2
154.293	1
154.469	2
154.9318	168
155.354	3
155.5522	5
155.9506	119
156.1905	1
156.9475	248
157.9453	47
158.3085	1
158.5425	4
158.9747	161
159.2158	1
159.3749	2
159.9767	25
160.4371	2
160.604	2
160.9958	77
161.4099	1
161.6027	1
161.7178	2
161.9923	8
162.1872	2
162.3112	1
162.4991	2
162.6339	1
162.9795	33
163.2207	1
163.5114	1
163.932	11
164.1943	5
164.3014	3
164.385	2
164.9187	148
165.3157	2
165.9468	42
166.1949	3
166.44	4
166.9494	117
167.2608	3
167.9567	48
168.3387	3
168.5053	3
168.9762	179
169.226	2
169.3261	1
169.9609	65
170.2368	2
170.4196	1
170.9812	128
171.1951	2
171.3367	4
171.4351	3
171.6593	2
171.9927	24
172.4031	1
172.5428	2
172.9909	99
173.4537	1
173.6387	3
173.993	15
174.2518	1
174.603	4
175.0046	58
175.5361	3
175.6329	1
175.9526	12
176.5055	1
176.6093	2
177.0057	31
177.2415	3
177.3754	2
177.9199	74
178.3	1
178.9303	111
179.1619	2
179.3234	1
179.4804	2
179.9413	64
180.3488	1
180.9371	123
181.2105	2
181.4285	1
181.6336	3
181.7442	5
181.9737	50
182.3221	1
182.4302	1
182.9579	140
183.2298	1
183.9561	27
184.1865	1
184.4624	2
184.9779	92
185.1893	1
185.3591	2
185.5231	1
185.6474	1
185.9953	27
186.2824	1
186.9761	51
187.3563	2
187.7175	3
187.9824	8
188.1935	2
188.6678	6
188.9373	45
189.4869	4
189.9217	22
190.2352	1
190.3938	2
190.9452	67
191.2684	1
191.4079	1
191.9306	48
192.1628	2
192.3049	1
192.9462	108
193.2499	1
193.4874	2
193.9553	46
194.3344	1
194.9494	133
195.2457	1
195.5066	2
195.7173	6
195.9808	33
196.2882	1
196.548	4
196.9741	105
197.2636	2
197.3752	2
197.7234	3
197.995	19
198.4556	2
198.9725	41
199.5206	2
199.9622	11
200.2057	1
200.3878	2
200.5202	2
200.6281	1
200.9911	41
201.413	3
201.9203	36
202.1453	1
202.3218	1
202.9464	44
203.3234	1
203.5168	1
203.9626	19
204.5158	6
204.9521	47
205.1657	2
205.3411	1
205.5347	3
205.6584	4
205.9654	33
206.2685	1
206.9338	75
207.541	2
207.9532	36
208.2436	3
208.4102	3
208.9828	97
209.337	2
209.5244	1
209.6477	2
210.0078	25
210.2167	1
210.4951	2
210.6139	2
210.7677	5
211.0052	47
211.3143	1
211.5051	1
212.0006	9
212.2143	1
212.4604	2
212.5936	2
212.7378	3
213.0055	28
213.7014	1
213.9348	4
214.0934	4
214.5907	6
214.9646	41
215.6123	3
215.9759	20
216.2609	2
216.4138	1
216.9806	41
217.1876	2
217.6758	3
217.9694	18
218.2442	1
218.4246	1
218.9912	41
219.1906	3
219.3345	1
219.5801	2
219.9809	17
220.2292	1
220.3778	1
220.5674	2
221.0126	64
221.2434	2
221.454	2
221.5773	2
221.6692	1
222.0194	16
222.3442	2
222.5712	2
223.0292	53
223.2485	1
223.4109	3
223.6752	3
223.8462	3
224.0303	6
224.5976	4
225.0363	32
225.2525	1
225.9533	12
226.2734	1
226.4302	1
226.5859	3
226.7305	2
227.0471	15
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561.9526	1

NAME: Isozeaxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C(=C2C)C(CCC(O)2)(C)C)=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=C1C)C(CCC(O)1)(C)C)C)C
INCHI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37-38,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
INCHIKEY: InChIKey=GYZWNQLEQAGWGD-DKLMTRRANA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000153; CHEMSPIDER 9932404; PUBCHEM 11757703;
Comment: PrecursorMz=568.43, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1353
13.973	1
14.9698	2
25.9539	4
26.9605	21
27.9652	2
28.9668	17
29.9246	1
30.9488	2
36.9275	2
37.9444	3
38.9511	25
39.9601	2
40.9653	35
41.958	1
42.9524	42
43.971	1
44.9582	2
48.9225	2
49.79	1
49.9345	5
50.9548	12
51.9447	3
52.7984	1
52.9624	9
53.9489	1
54.9743	37
55.9857	1
56.9672	5
58.986	3
61.9355	4
62.9302	8
63.9558	3
64.7249	1
64.9465	16
65.9698	2
66.9611	37
67.9691	1
68.9724	62
69.8655	1
69.9793	1
70.9589	14
73.8934	5
74.5632	1
74.7113	1
74.9265	5
75.0226	2
75.3035	1
75.5637	1
75.7093	1
75.8991	4
76.9212	82
77.1641	2
77.3022	1
77.4328	1
77.933	18
78.1013	1
78.2199	1
78.9438	85
79.275	1
79.9417	15
80.9572	125
81.933	4
82.4485	1
82.9576	30
83.1923	1
83.9649	1
84.9367	3
85.8775	2
86.6955	1
86.9091	3
87.2971	1
87.908	1
88.187	1
88.3924	1
88.8828	15
89.1799	1
89.3382	1
89.4484	1
89.9364	5
90.0534	1
90.1939	1
90.3912	2
90.9226	265
91.2852	1
91.5992	1
91.9528	24
92.2423	1
92.3817	1
92.9495	177
93.2367	1
93.3484	1
93.6669	1
93.9636	8
94.1065	1
94.4928	1
94.9721	186
95.2994	1
95.9382	9
96.9644	38
97.9254	2
98.9502	9
99.9193	1
100.5992	1
100.9062	6
101.2313	1
101.3368	1
101.9043	17
102.264	1
102.4309	1
102.9123	59
103.4127	1
103.9315	31
104.2119	1
104.9526	408
105.2608	1
105.4934	1
105.9668	41
106.9683	193
107.2284	1
107.3945	1
107.6187	1
107.9569	22
108.3876	1
108.9671	131
109.3605	1
109.6366	1
109.7222	1
109.9466	7
110.2605	1
110.9458	44
112.4366	1
112.9509	12
113.348	2
113.9329	8
114.0782	2
114.3419	2
114.9006	185
115.1426	1
115.3405	1
115.9145	71
116.1449	2
116.3425	2
116.9186	187
117.9318	44
118.2794	1
118.4085	1
118.9439	405
119.2153	2
119.3573	2
119.9461	42
120.1956	1
120.3671	2
120.9535	219
121.1824	2
121.3032	1
121.412	1
121.9356	21
122.2119	1
122.9547	113
123.1912	2
123.6779	2
123.9497	20
124.1157	1
124.9454	16
125.3653	1
125.8828	9
126.1849	1
126.8976	70
127.8906	220
128.9003	251
129.1463	2
129.9112	102
130.1427	2
130.9227	260
131.1417	1
131.9297	61
132.1437	1
132.9307	267
133.5047	2
133.9375	30
134.1074	1
134.2742	1
134.9383	107
135.2917	1
135.4258	1
135.5618	1
135.9305	18
136.9336	70
137.3742	1
137.9346	15
138.1333	1
138.936	91
139.2163	1
139.9014	11
140.042	7
140.2425	3
140.8873	180
141.2099	2
141.365	1
141.9062	181
142.1547	1
142.3133	1
142.9249	321
143.2115	3
143.9276	99
144.327	1
144.9379	331
145.2604	2
145.4018	1
145.9445	42
146.1351	2
146.3579	1
146.949	154
147.1646	2
147.3056	2
147.4499	1
147.6243	2
147.7601	1
147.9563	30
148.2857	1
148.6494	2
148.9587	70
149.3009	2
149.4284	1
149.9436	10
150.2533	1
150.521	2
150.9347	24
151.146	3
151.8872	79
152.9044	98
153.1398	4
153.9114	54
154.2433	1
154.9311	209
155.2316	1
155.9484	132
156.1996	2
156.429	2
156.9594	293
157.4324	2
157.5959	3
157.9758	64
158.2195	1
158.4393	2
158.9699	188
159.5332	1
159.9688	25
160.518	2
160.9831	84
161.3057	2
161.6436	1
161.977	10
162.1624	1
162.2527	1
162.5955	2
162.9903	56
163.5049	2
163.9592	14
164.1475	4
164.2878	2
164.9334	171
165.9197	50
166.9515	138
167.4389	1
167.9703	58
168.2071	2
168.9757	195
169.3352	2
169.507	2
169.9859	70
170.2996	1
170.9941	147
171.2754	1
171.4734	2
171.9923	30
172.2205	1
172.3853	2
173	103
173.2477	1
173.9422	14
174.3771	1
175.0054	58
175.4045	1
175.9375	19
176.3168	1
176.5437	2
176.9693	32
177.215	2
177.9195	77
178.1874	2
178.9345	122
179.2053	1
179.9369	57
180.2642	1
180.9566	148
181.2533	2
181.5151	2
181.9669	65
182.2678	1
182.9779	156
183.2393	2
183.363	1
183.5976	2
183.9936	45
184.2585	1
184.4314	2
184.9823	101
185.3039	2
185.5085	2
185.9864	17
186.4052	3
186.6093	2
186.9918	54
187.4917	2
187.9621	9
188.3079	2
188.5155	3
188.9545	59
189.1912	3
189.3113	2
189.4233	2
189.9273	18
190.2512	2
190.9559	111
191.5184	1
191.944	55
192.9434	116
193.2226	1
193.9474	65
194.2708	2
194.4629	2
194.9656	129
195.2139	2
195.5754	2
195.9782	45
196.2754	2
196.5314	4
196.9859	130
197.5117	1
197.9752	23
198.4267	1
198.9854	57
199.2791	1
199.3971	1
199.9595	17
200.3551	2
200.5471	2
200.9918	34
201.9064	35
202.2698	2
202.4145	1
202.9519	56
203.9259	24
204.3053	2
204.9487	59
205.2868	2
205.4181	2
205.5678	1
205.9632	49
206.2497	1
206.5125	3
206.972	98
207.2675	2
207.5277	2
207.653	2
207.982	34
208.2552	1
208.9836	103
209.3019	1
209.4492	1
209.9707	17
210.2946	1
210.6302	3
211.0006	56
211.3594	1
211.7313	1
212.0064	9
212.5429	2
212.9976	27
213.3028	1
213.4715	1
213.6436	1
213.9708	6
214.2673	1
214.5235	2
214.9643	43
215.3156	1
215.3928	1
215.9616	21
216.2556	1
216.4198	2
216.9792	50
217.376	1
217.9774	25
218.1718	2
218.3751	1
218.9823	53
219.2301	1
219.5287	1
219.6642	1
220.0108	25
220.256	2
220.6403	3
221.0206	67
221.3159	1
221.4181	1
221.6086	1
222.0349	16
222.2804	2
223.0237	51
223.3007	1
223.6492	2
224.0306	12
224.3943	1
224.5452	2
225.0414	35
225.4574	2
225.6057	1
226.0265	16
226.2325	2
226.4124	1
227.0072	20
227.4538	2
227.9959	14
228.4309	2
229.0125	33
229.2565	1
229.5047	1
230.0114	14
230.3364	1
230.464	1
230.6485	1
231.0182	29
231.4202	1
231.5506	1
231.7557	3
232.0378	24
232.3068	2
232.4674	2
233.0247	45
233.3673	1
233.5987	2
234.0087	19
234.3095	1
234.6138	1
235.0232	32
235.3537	1
235.5227	1
235.6986	1
236.0388	11
236.3158	1
236.4457	1
237.0451	29
237.4219	1
237.686	1
237.8297	1
238.0752	10
238.274	1
238.393	1
238.5732	2
239.0266	25
239.3231	1
240.0202	8
240.2935	1
240.469	1
241.0191	23
241.3392	1
241.5327	1
241.9652	10
242.0968	3
242.4467	1
243.015	31
243.4036	1
243.5277	1
243.6393	2
244.0307	10
244.3747	1
244.4939	1
244.6938	1
245.0123	30
245.5012	1
245.7267	1
246.0163	11
246.4274	1
246.593	1
247.0276	31
247.258	1
247.4622	1
247.7314	2
248.0543	10
248.3704	2
248.4436	1
249.0379	25
249.4411	1
250.0281	8
250.2263	1
250.5661	2
251.0572	20
251.4241	2
251.5685	2
252.0093	9
252.3382	1
252.4689	1
252.6105	1
253.0183	20
253.4158	1
253.5617	1
254.0471	9
254.2227	3
254.6729	1
255.0359	20
255.6536	1
256.0569	7
257.0186	26
257.2954	1
257.4442	1
258.0194	9
258.1987	2
258.3344	1
258.5829	1
259.0329	24
259.2656	1
259.58	1
260.0184	9
260.4423	1
260.5774	1
261.0381	27
261.9853	5
262.5391	2
263.0548	20
263.4756	1
264.0276	6
264.4048	1
265.0498	17
265.3058	1
265.754	2
266.0509	8
266.4096	2
266.5602	1
266.7684	3
267.046	22
267.6075	2
268.0219	5
268.4753	1
269.0544	20
269.6884	1
270.0309	5
270.6053	1
271.0458	18
271.5232	1
272.0569	8
272.2728	1
273.0717	18
273.5441	1
273.7258	1
274.0734	4
274.7242	1
275.0711	12
275.5916	2
275.6964	2
276.022	6
276.3184	1
276.5349	2
276.6155	1
277.0702	14
277.6021	1
278.0465	5
279.0641	11
279.649	1
280.0652	5
280.3056	1
280.6197	1
280.7538	1
281.0645	9
281.6796	1
282.0446	8
282.3039	1
283.0478	15
283.3364	1
283.6924	1
284.0096	4
284.2405	1
284.5347	1
285.0509	11
285.453	1
286.0417	5
286.6332	2
286.7773	2
287.0877	10
287.3383	1
287.6411	1
287.8269	1
288.0699	2
288.6049	1
289.0466	10
289.4778	1
289.836	1
290.0037	2
290.1616	2
290.4601	1
290.6548	1
291.0737	8
291.7139	1
292.0348	5
292.4496	1
292.6313	1
293.0538	6
293.3706	1
293.7911	1
294.0473	7
294.2472	1
294.6887	1
295.0508	11
295.2416	1
295.6617	1
296.0183	4
296.3576	1
297.0717	12
297.7699	1
298.0954	5
298.7143	1
299.0593	7
299.4936	1
300.0228	4
300.1274	2
300.2626	1
300.5283	1
300.6908	1
301.0478	7
301.271	1
301.5555	1
301.6943	1
301.8275	1
302.0912	4
303.0148	10
303.1383	6
303.4167	1
303.6609	1
304.0628	4
304.3762	1
304.5402	1
305.0511	10
305.5822	1
305.7805	1
306.029	2
306.1951	1
306.6943	1
307.0309	6
307.3053	1
308.0448	3
308.1454	1
308.232	1
308.4241	1
308.6846	1
309.0737	5
309.4209	1
309.7017	1
309.8351	1
310.1048	3
310.2879	1
310.3836	1
311.0349	6
311.5905	1
311.7072	1
312.0727	3
313.059	7
313.41	1
313.6498	1
314.0546	2
314.1966	1
314.6868	1
315.07	10
315.6624	1
315.8163	1
316.0366	3
316.1884	1
316.676	1
317.0741	5
317.2112	2
317.6555	1
318.0627	3
318.328	1
319.0558	6
319.2462	2
320.0609	6
320.1862	3
320.593	1
320.7841	1
321.0866	6
321.4822	1
321.8183	1
322.1201	2
322.4128	1
323.0432	5
323.3521	1
323.6281	1
323.9874	2
324.6586	1
324.9893	3
325.1539	3
325.4973	1
325.8238	1
326.0957	1
327.0769	3
327.3194	1
327.909	1
328.1424	1
328.8547	1
329.0882	8
329.2207	2
330.1429	3
330.7235	1
331.0714	6
331.204	3
331.725	1
331.8582	2
332.093	4
332.2836	2
332.36	1
333.0729	5
333.2727	1
333.4781	1
333.6324	1
334.0888	3
334.2788	1
334.4555	1
334.6435	1
334.7837	1
334.9008	1
335.1077	7
336.1295	3
337.1228	6
337.5283	1
337.7177	1
337.8664	1
338.1709	3
338.761	2
339.1133	2
340.0719	2
340.1709	1
340.8131	1
340.9114	1
341.1508	4
341.7517	1
341.9637	1
342.1224	1
342.2733	1
342.6195	1
343.0892	4
343.2725	1
344.0913	3
344.2149	1
344.637	2
344.906	1
345.0739	4
345.2095	2
345.2924	1
345.4637	1
345.9253	1
346.129	5
346.2829	1
346.5885	1
346.7887	1
347.1484	5
348.1463	5
348.2327	2
348.9439	2
349.1829	8
350.1655	4
350.6414	1
350.8798	1
351.1659	3
351.9935	1
352.2164	1
352.8464	1
353.1137	4
353.2726	1
354.5555	1
354.7799	1
355.1851	2
355.7395	1
355.9273	1
356.0997	2
356.2341	1
356.5479	1
357.1291	3
357.3944	1
357.488	1
358.1537	2
358.5357	1
358.8617	2
359.1498	3
359.346	2
359.9069	1
360.2014	3
360.3598	1
360.7791	2
361.2019	4
361.4038	1
361.5812	1
361.6857	1
362.1647	6
362.7881	1
362.9376	1
363.2097	5
363.6572	1
364.123	2
364.2787	2
365.0539	2
365.2335	1
365.6117	1
365.7408	1
366.0537	2
366.1828	1
366.2986	1
366.6417	1
367.1133	1
367.7126	1
367.9218	1
368.027	1
368.5647	1
368.8279	1
369.0181	2
369.214	1
369.5551	1
370.5057	1
370.9038	2
371.1404	2
371.4473	1
372.2113	1
372.8701	1
373.0325	3
373.1906	3
373.3347	1
373.7662	1
373.9539	1
374.1514	4
374.2526	1
374.8395	2
375.1425	5
376.0572	2
376.2428	1
377.1891	2
378.2848	1
379.8215	1
380.1317	1
380.4855	1
380.9308	1
381.0941	1
382.0896	1
383.1028	2
383.6165	2
384.1443	2
384.328	1
384.6102	1
384.7503	1
385.0529	1
385.2071	2
385.333	1
385.5006	1
385.6758	1
385.9124	1
386.1672	3
386.5044	1
386.9035	1
387.0922	3
387.2992	1
387.735	1
388.1321	3
388.3588	1
389.1313	2
389.2777	1
389.894	1
390.0313	1
390.787	1
391.1687	1
391.2948	1
392.1436	1
392.6867	1
392.9044	1
393.0468	2
393.5899	1
394.205	1
394.8068	1
395.0393	2
395.2408	2
395.5361	1
395.9385	1
396.1091	1
396.269	1
396.5961	1
396.8808	1
397.1085	2
397.3037	2
397.7287	1
398.034	1
398.1869	1
399.1633	3
399.9008	1
400.0798	1
400.8688	1
401.1897	3
401.7616	2
401.9569	1
402.2164	4
402.5437	1
402.7834	1
403.1883	4
404.2357	4
404.717	1
405.1324	1
405.2415	1
405.7717	1
406.0575	1
406.9053	1
407.2159	1
407.618	1
407.8483	1
408.1279	1
408.9815	1
409.9	1
410.1613	2
410.2374	1
410.5459	1
411.0602	1
411.2109	2
411.3582	1
411.7915	1
412.0775	1
412.2544	1
412.4214	1
412.6989	1
413.1739	3
414.1653	5
414.882	1
415.2027	1
415.3994	1
415.541	1
415.7342	1
416.126	3
416.3495	1
417.1129	1
417.1932	1
418.1569	1
418.2979	1
419.1299	1
420.0965	1
420.1974	1
420.6367	1
421.0294	2
421.3112	2
421.5999	1
422.1527	1
422.6788	1
422.8929	1
423.0309	2
423.1499	1
423.2591	2
423.4422	1
424.143	1
424.2972	1
424.7191	1
424.8903	1
425.0826	1
425.4109	1
426.0956	1
426.2872	1
426.6451	2
427.134	2
427.3151	2
427.8273	1
428.2056	5
428.5276	1
428.7848	1
429.1442	3
430.2597	1
430.6269	1
431.1506	2
431.51	1
431.7046	1
432.1253	1
432.334	1
432.4637	1
432.6533	1
432.9881	1
433.1376	1
433.4421	1
434.0166	2
434.1696	1
434.5919	1
434.8633	3
435.0995	1
435.3724	2
435.4922	1
436.0549	1
436.2115	2
436.7022	1
436.851	4
437.1387	2
437.4173	1
437.7113	1
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438.0583	2
438.3341	2
438.5591	3
438.7826	2
440.8585	18
441.3473	12
441.7854	6
441.9942	6
442.244	3
442.3646	3
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442.8055	1
443.0087	2
443.1922	2
443.3784	3
443.8032	1
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444.228	2
444.434	1
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444.8024	1
445.0889	2
445.2603	2
445.6957	1
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446.796	1
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449.0455	1
449.2128	1
449.3215	1
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451.4854	1
451.6979	1
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452.0304	3
452.243	1
452.6186	1
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455.8897	1
456.2025	2
456.4012	1
457.2657	2
457.4644	2
457.6152	1
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458.0866	2
458.2684	3
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459.1358	1
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460.0244	1
460.1372	1
460.3162	2
460.5178	1
460.8842	1
461.0308	1
461.1802	1
461.3811	1
461.6222	1
461.9872	2
462.2776	3
462.4475	1
462.9459	1
463.1912	2
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464.0942	1
464.3903	1
465.0593	1
465.3561	1
466.5321	1
466.7211	1
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467.0687	1
467.2796	1
467.96	3
468.2231	6
468.3274	3
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471.6782	1
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473.2886	2
473.4875	1
473.9552	2
474.3411	1
474.6713	1
474.8272	1
475.2745	3
476.2426	157
476.685	2
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477.6644	1
477.9319	2
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478.1683	1
478.3024	1
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479.3109	1
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487.5225	1
488.2444	3
488.4844	1
488.9064	1
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489.7392	1
491.0019	1
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491.2765	1
491.7621	1
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492.9876	2
493.1739	1
493.3052	1
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494.0098	2
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494.5195	1
494.6558	1
494.958	1
495.335	1
495.4896	1
495.5814	1
496.2691	1
497.2294	1
497.4159	1
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499.1093	1
500.3593	1
500.9004	1
501.3976	1
501.815	1
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529.0637	1
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533.6504	1
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534.1544	5
534.3394	3
535.1838	9
535.8503	3
535.9562	1
536.1101	3
536.24	3
536.4539	3
536.6128	1
536.7554	1
536.9503	1
537.2271	3
537.7023	2
537.9021	2
538.2622	7
538.4606	4
539.1626	4
539.4747	6
539.6421	3
539.7903	3
539.9944	2
540.2416	4
540.4641	4
540.7988	3
541.373	5
541.5905	3
542.1923	5
542.64	6
542.9508	2
543.3838	5
543.7913	6
544.1318	7
544.3677	5
545.0868	5
545.7077	7
546.0376	6
546.3484	7
546.7574	11
547.1248	11
547.459	10
549.972	163
551.2488	22
551.6042	9
552.2713	18
552.5822	11
553.2341	38
553.7112	6
554.3174	13
554.4591	7
555.0498	12
555.2014	5
555.3853	8
555.5975	5
555.8992	8
556.1946	7
556.5034	9
556.9285	8
557.3465	8
558.1481	9
558.8108	9
559.4143	11
559.8923	9
560.1765	10
560.5763	12
560.8886	12
568.3274	999
568.922	379
569.7805	170
570.4767	84
571.3521	40
572.2206	28
573.4255	14
573.7318	7
574.3216	6
574.7365	8
574.8776	5

NAME: Lycopene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 536.44
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(CC(C)=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C)C)C=C(C)C
INCHI: InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
INCHIKEY: InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N
COLLISIONENERGY: 3
FORMULA: C40H56
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000154; CHEBI 15948; CHEMSPIDER 394156; KEGG C05432; PUBCHEM 446925;
Comment: PrecursorMz=536.44, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1132
0.7215	1
20.1606	1
22.9267	1
25.9331	2
26.9626	7
27.9589	3
28.968	8
29.9776	1
30.1755	1
30.9457	1
31.6365	1
37.9456	3
38.9535	17
39.9761	3
40.7791	1
40.9682	84
41.9806	2
42.3707	1
42.9817	16
43.9791	2
49.9355	4
50.9393	11
51.9682	5
52.9561	24
53.9659	2
54.9773	69
55.9867	1
56.9974	10
58.0165	1
59.9624	1
60.9713	1
61.9511	5
62.9364	12
63.4799	1
63.9558	1
64.9608	19
65.9446	1
66.9646	29
67.1945	1
67.9928	3
68.4124	1
68.9827	301
69.9081	1
70.0269	2
70.9788	4
72.0045	1
72.9419	1
73.0199	1
73.9396	3
74.9541	2
75.1534	1
75.3576	1
75.7341	1
75.9746	5
76.7558	1
76.9572	51
77.2339	1
77.9472	14
78.2988	1
78.5066	1
78.9643	59
79.9654	7
80.976	67
81.9927	3
83.002	9
83.9976	1
84.9669	3
85.881	1
86.0262	1
86.7846	1
86.9347	1
87.0152	1
87.8934	1
87.9592	1
88.195	1
88.6482	1
88.9629	8
89.1167	1
89.9518	1
90.6821	2
90.9645	105
91.9819	9
92.3586	1
92.5198	1
92.6925	1
92.9885	78
93.9985	6
94.3983	1
95.0031	42
95.586	1
96.0155	2
97.023	4
98.9628	2
100.6906	1
100.8666	1
100.9884	3
101.3973	1
101.7807	1
101.9828	5
102.1183	1
102.9777	17
103.9867	8
104.3344	1
104.9928	159
105.3278	1
105.72	1
105.9864	8
106.6751	1
106.9965	79
107.4493	1
107.91	2
108.0131	1
108.2522	1
109.013	21
109.2507	1
109.8634	1
110.0122	1
110.9863	1
111.9744	3
113.0037	1
113.1781	1
113.4387	1
113.7992	2
113.9323	2
114.0904	1
114.3727	1
114.4501	1
114.9485	47
115.3086	2
115.9573	18
116.0968	1
116.961	47
117.6733	1
117.9601	7
118.1322	1
118.9713	125
119.3179	1
119.9678	11
120.4156	1
120.9866	34
122.0573	1
122.961	15
123.9946	1
124.8348	1
124.9964	2
125.1007	1
125.4175	1
125.7784	1
125.9408	5
126.1981	1
126.2791	1
126.9281	21
127.1512	1
127.4047	3
127.939	48
128.2417	2
128.3204	1
128.5566	2
128.9401	65
129.3511	1
129.9407	30
130.5318	1
130.9502	75
131.2649	1
131.4491	1
131.9524	19
132.4975	2
132.6295	1
132.9606	87
133.5466	1
133.7449	1
133.9908	7
134.7582	1
134.9806	11
135.3166	1
135.8956	1
135.9763	1
136.0748	1
136.806	2
136.9455	6
137.0478	3
137.9396	3
138.2921	1
138.9249	9
139.9266	3
140.5322	1
140.944	53
141.2913	1
141.605	1
141.9569	46
142.4535	2
142.9578	79
143.3126	1
143.4624	1
143.63	1
143.985	26
144.3655	1
144.5382	1
144.9774	101
145.3329	1
145.5157	1
145.9961	5
146.9984	14
147.409	2
148.04	2
148.8156	2
149.0039	2
149.6432	1
149.7225	1
149.914	3
150.2841	1
150.451	1
150.8169	2
150.9993	4
151.1618	1
151.3437	1
151.9706	17
152.3371	1
152.4315	2
152.4979	1
152.9714	27
153.6192	1
153.9606	14
154.3301	1
154.49	1
154.5765	1
154.9929	55
155.3085	1
155.4194	1
155.514	3
155.5987	2
155.7034	1
156.0117	36
156.2809	1
156.6006	1
157.0102	71
157.2116	3
157.2753	1
157.4674	1
157.6832	1
157.7787	1
158.0332	15
158.5557	1
159.0464	41
159.2588	1
159.4137	1
160.0223	3
160.208	1
160.4424	1
161.049	6
161.1579	2
161.4538	1
161.6283	1
161.9995	2
162.6431	1
162.8335	1
163.0277	4
163.1292	3
163.5722	1
163.8749	1
164.1752	1
164.288	1
164.4128	1
164.5213	1
164.7207	1
165.0118	37
165.2112	1
165.3181	1
165.4625	1
165.6319	1
165.8002	2
166.0166	16
166.5358	1
166.6816	1
167.0183	35
167.4026	1
167.6988	2
168.0151	18
168.2888	1
168.5019	2
169.0208	48
169.3486	1
169.6414	2
170.0503	20
170.3495	1
170.4405	1
170.7486	2
171.0354	46
171.3568	1
171.5062	1
171.5954	1
172.0664	6
173.0654	29
173.4557	1
173.6902	1
173.8625	1
174.0864	3
174.6915	2
175.0137	3
175.1106	2
175.9554	2
176.07	3
176.8221	2
177.0054	7
177.1976	1
177.3249	2
177.5487	2
177.7844	1
178.0013	16
178.3607	2
179.0174	32
180.0094	18
180.32	1
181.0109	32
181.2509	1
181.4342	1
181.685	2
181.8664	4
182.0471	22
182.3322	1
182.6369	1
183.022	46
183.4496	1
183.628	1
183.6912	1
184.0209	10
184.4917	1
184.7753	2
185.0532	33
185.2337	1
185.4211	1
185.5149	1
185.7505	2
186.0501	5
186.4632	1
186.7224	1
186.8935	3
187.0412	13
187.1616	2
187.5078	1
188.088	2
188.834	4
189.0345	12
189.4096	1
189.9866	5
190.6528	1
190.9862	12
192.0073	8
192.1485	1
192.2419	1
192.6023	1
192.7581	3
193.0188	24
193.3158	1
194.0162	16
194.2434	1
194.6182	1
195.0345	41
195.5267	1
195.6273	1
196.0578	14
196.4686	1
197.0357	32
197.8248	1
198.06	18
198.6148	1
198.8418	3
199.0714	21
200.0502	4
200.2653	1
200.7453	1
200.8545	1
201.0818	2
201.4783	1
202.0251	8
202.7733	2
203.0513	11
203.5811	1
203.7422	1
203.9443	3
204.0856	1
204.2774	1
204.4283	1
204.633	2
205.0539	11
205.2797	1
206.0246	11
207.052	24
207.4855	1
208.046	11
208.7552	1
209.0596	35
209.3813	2
210.016	8
210.6553	1
211.0472	14
211.3525	1
211.7336	2
212.0461	4
213.05	6
213.1514	3
213.5168	1
214.0729	2
214.1448	1
215.0269	12
215.2415	2
216.0185	5
216.4453	1
216.7443	2
217.0195	12
217.1739	3
217.7469	1
217.9856	1
218.1612	1
218.3555	1
218.6084	1
218.7107	1
219.0814	19
219.2745	1
219.4373	1
220.0959	7
220.2176	2
220.3696	2
220.6246	1
221.0902	20
221.987	4
222.1358	4
222.3047	2
222.5882	1
223.0865	11
223.3237	1
223.9336	2
224.0491	2
224.2193	1
224.5037	1
225.1084	10
225.3555	1
225.8941	1
226.0826	5
226.3671	1
226.7578	1
227.0881	5
227.7224	1
228.0251	4
228.1249	3
228.8251	2
229.0906	5
230.0688	6
230.4742	2
231.0358	8
231.4478	1
231.6219	1
232.0624	7
232.2037	1
232.5437	1
233.0766	9
233.6909	4
234.1427	5
234.4448	1
234.6533	1
234.8315	2
235.1021	9
235.9299	1
236.1166	3
236.2083	1
236.687	1
237.0992	10
237.4229	1
237.9619	2
238.1377	4
238.8171	1
238.9807	2
239.1288	6
239.3092	1
239.5219	1
239.9119	1
240.1518	2
240.3116	1
240.8899	2
241.1189	5
241.4923	1
241.8514	1
242.0973	2
242.4986	1
242.6164	2
243.045	7
243.19	3
243.9988	3
244.2151	1
244.6574	1
244.8796	1
245.1174	7
245.8333	1
246.0465	5
246.1722	3
246.5351	1
246.8028	1
247.0977	9
248.1169	2
248.8913	1
249.1131	7
249.534	1
250.0358	3
250.2713	3
250.5177	1
250.8161	1
250.9413	4
251.1417	5
251.385	1
251.5316	1
251.6062	1
252.0513	4
252.3907	1
253.078	6
253.2293	4
253.8324	1
254.0492	2
254.2044	1
255.1246	6
255.2077	3
255.8014	1
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256.1138	2
256.1898	1
256.774	1
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257.028	2
257.1638	6
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258.075	4
258.716	1
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259.1302	3
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260.4172	1
260.9688	1
261.1464	7
261.8243	1
262.0332	3
262.1126	1
263.1123	7
263.7346	1
263.8434	2
264.2392	2
264.3369	1
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268.0786	3
268.1891	1
269.1738	10
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272.7857	1
273.0782	4
273.2202	2
273.3844	1
273.4919	1
274.0171	1
274.2152	1
274.7959	1
275.1433	4
276.1127	1
276.9766	4
277.1749	5
277.291	2
277.726	1
278.0769	2
278.2497	1
278.3835	1
278.4807	1
278.8232	2
279.2355	2
279.4665	1
279.9918	2
280.1327	1
280.3357	1
280.9557	2
281.0948	2
281.3004	1
282.0132	1
282.2169	2
282.2907	1
282.9574	1
283.1342	3
284.1888	2
285.1309	3
285.2993	1
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532.0525	5
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532.6609	6
533.0306	12
536.4565	999
536.9896	115
537.6782	48
538.3258	29
539.0224	20
539.1931	9
539.8315	12
540.1896	8
540.4826	7
540.6212	4
540.8046	2

NAME: Nostoxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.42
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C(C)(C)2)=C(C)CC(C(O)2)O)(C(C)(C)1)=C(C)CC(C(O)1)O
INCHI: InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1
INCHIKEY: InChIKey=JVPASJUYZJKFHY-HWFHZMFDSA-N
COLLISIONENERGY: 3
FORMULA: C40H56O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000155; CHEMSPIDER 9379252; PUBCHEM 11204184;
Comment: PrecursorMz=600.42, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1135
14.9931	1
22.9274	1
25.9707	1
26.9696	3
28.9577	3
30.9741	1
37.975	1
38.9534	3
40.9683	5
41.9843	1
42.9802	5
44.9607	1
46.8715	1
49.9551	3
50.9356	1
53.0029	4
55.0157	4
57.0029	2
59.9958	1
62.9737	1
64.9913	1
67.0011	2
68.9986	6
70.934	2
72.9382	1
73.7043	1
73.9891	2
74.9392	1
75.9729	1
76.7543	1
76.9664	7
77.4169	1
77.7952	1
77.9866	2
78.972	11
79.4015	1
79.8983	1
80.0074	1
80.9814	12
83.0043	5
83.458	1
85.0047	3
85.6444	1
85.7868	2
86.0147	1
86.6737	1
86.9423	6
88.5764	1
88.9342	4
89.2195	1
89.9464	2
90.1234	1
90.9463	36
91.9425	4
92.089	1
92.9681	17
93.8775	1
94.0308	2
94.7498	1
95.0074	15
95.9806	1
96.6122	1
96.9895	4
97.9931	1
100.7506	1
100.9889	5
101.1444	1
101.5994	1
101.7306	1
101.8217	1
101.9379	3
102.0001	1
102.5005	1
102.6552	1
102.9717	15
103.7145	1
103.9774	5
104.2619	1
104.409	1
104.9717	66
105.9799	5
106.9861	39
107.7007	1
108.0258	2
108.655	1
108.9984	18
110.9823	3
111.0836	1
112.032	1
112.9243	2
113.1858	1
113.3272	1
113.8852	2
114.1958	1
114.92	33
115.2972	1
115.9205	12
116.9349	33
117.9714	8
118.2447	1
118.9625	93
119.4401	1
119.6539	1
119.975	14
120.9684	31
121.2079	1
121.3873	1
121.7545	1
121.9425	3
122.9769	10
123.9226	3
124.7959	2
124.9872	3
125.0959	1
125.6104	1
125.7127	1
125.8879	2
126.932	13
127.0801	3
127.2681	1
127.3928	1
127.901	54
128.2624	1
128.9099	54
129.2698	1
129.6528	3
129.9423	21
130.3532	1
130.9446	50
131.6061	1
131.9627	13
132.6322	4
132.9675	58
133.6247	1
133.7735	1
133.9874	9
134.6224	1
134.9618	19
135.7175	1
135.9788	3
136.7513	1
136.9436	11
137.2107	1
137.9492	1
138.6537	2
138.9261	9
139.3761	1
139.9943	2
140.1316	1
140.275	2
140.4595	1
140.8937	45
141.3009	1
141.4491	1
141.9177	40
142.5449	2
142.9369	84
143.608	1
143.9465	23
144.1917	1
144.4337	1
144.9591	73
145.6597	1
145.9528	9
146.3362	1
146.4918	1
146.6796	1
146.981	40
147.5613	1
147.9934	6
148.7478	2
148.9801	13
149.2025	1
149.8733	2
150.0355	2
150.633	2
150.9389	10
151.2819	1
151.8721	17
152.386	1
152.6198	4
152.9384	30
153.317	1
153.5941	1
153.9548	13
154.9363	46
155.162	1
155.6613	2
155.9632	35
156.4076	1
156.9722	76
157.3252	2
157.9977	18
158.3658	1
159.0024	41
159.2255	1
159.5257	1
159.6522	1
159.9654	6
160.7538	2
161.007	19
161.3849	1
161.5157	1
162.0218	3
162.1093	1
162.4787	1
162.7357	1
163.0076	5
163.4561	1
163.6081	1
163.9454	3
164.0744	1
164.2414	1
164.5911	3
164.9755	42
165.5205	1
165.9651	14
166.1895	3
166.9595	42
167.6306	1
167.9833	18
168.3893	1
168.6618	2
169.0209	44
169.3228	1
169.4585	1
169.6167	1
170.004	19
171.0117	42
171.3676	2
171.6453	1
172.015	8
172.2036	1
172.3398	1
172.7704	3
173.0429	19
173.7355	1
174.0348	5
174.2728	1
174.5941	2
175.0369	13
175.4212	1
175.5161	1
175.7148	1
175.9804	6
176.1962	1
176.6922	1
176.9621	3
177.1705	1
177.4761	3
177.9554	23
178.1517	1
178.4184	1
178.9774	32
179.1855	1
179.5585	1
179.9598	15
180.3598	2
180.5735	3
180.9894	41
181.5172	2
181.9944	18
182.5019	1
183.0103	45
183.2635	1
183.3754	2
183.6568	2
184.0194	12
184.2329	1
184.4314	1
184.566	2
184.6718	1
185.0229	22
185.2682	1
185.5273	1
185.607	1
186.0023	6
186.1199	1
186.4933	1
186.732	1
186.8145	1
187.0175	9
187.1846	1
187.4977	1
187.7187	1
188.0436	4
188.6178	3
188.7273	2
188.976	11
189.7469	3
189.9572	6
190.1688	1
190.2984	1
190.4445	1
190.6493	2
190.9631	14
191.5218	1
191.9661	16
192.4306	1
192.6011	1
192.9877	32
193.6432	1
193.963	17
194.9803	46
195.5839	2
195.9726	13
196.3434	1
196.4299	1
196.5281	1
197.0195	27
197.4099	1
197.5102	1
197.7152	1
197.8426	1
198.0302	9
198.5919	1
198.7672	1
199.0194	16
199.4089	1
199.4955	1
199.6105	1
199.8393	1
200.0258	2
200.1582	1
200.7005	1
200.9494	4
201.1222	1
201.6404	1
201.9534	9
202.9662	16
203.1884	2
203.9734	5
204.0734	2
204.621	1
204.9824	20
205.9927	14
206.5749	2
206.9889	30
207.6424	1
208.0134	12
208.2954	1
208.4674	2
208.6499	1
209.019	23
209.4057	1
209.6823	1
210.0321	7
210.5897	1
211.031	14
211.5066	2
212.066	4
212.3325	1
212.5237	1
212.687	1
213.0178	5
213.2	1
213.5204	1
213.6677	2
213.7864	1
213.9337	1
214.4365	1
214.6398	3
214.9876	12
215.49	1
215.7192	2
215.9911	2
216.4601	1
216.6062	1
216.7656	1
216.9775	8
217.6761	1
217.7713	1
217.9979	4
218.1805	1
218.5787	1
218.678	1
218.7781	1
219.0098	15
219.3205	1
219.4192	1
220.0011	10
220.3876	1
220.7784	3
221.0376	17
221.8224	2
222.0207	6
222.4924	1
223.0435	11
223.5	1
223.6501	1
224.0162	3
224.1186	3
224.762	2
225.0631	9
225.7986	1
226.0142	5
226.7536	1
227.0514	6
227.3085	1
227.7243	1
227.8136	1
228.0286	4
228.6224	1
228.9359	4
229.0871	4
229.1981	1
230.0349	6
230.6468	2
231.0175	8
231.8338	1
232.066	5
232.4208	1
232.5623	1
233.0701	12
233.8404	2
234.0694	7
234.7135	1
234.8737	2
235.0711	13
235.6312	1
235.8687	1
236.0887	8
236.3221	1
236.4543	1
236.7622	1
237.1032	9
237.4106	1
238.0879	2
238.2982	1
238.4235	1
238.6747	1
238.7816	1
239.0321	8
239.2482	1
239.6458	1
239.7472	1
239.8999	1
240.0344	3
240.2019	1
240.5279	1
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241.6836	1
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242.4424	1
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243.035	7
243.7117	1
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244.459	1
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245.6347	1
245.7772	1
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248.092	5
248.4818	1
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253.2217	1
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269.3781	1
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286.039	3
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292.9616	1
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320.0647	1
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327.0813	1
327.4432	1
328.5779	1
328.8515	1
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329.9628	1
331.0117	3
331.182	2
332.5273	1
333.0829	1
333.2512	1
334.0081	1
334.2051	1
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335.6274	1
336.1351	1
336.7055	1
337.04	1
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339.1385	2
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340.5881	1
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344.2029	1
346.0576	2
347.3599	1
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351.0789	1
351.187	1
351.3073	1
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377.1471	1
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393.1883	1
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475.0491	1
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477.7639	1
478.5782	1
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481.3525	1
484.1295	2
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487.8987	1
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506.4341	1
506.6559	1
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507.2126	1
508.2811	67
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509.3766	1
509.5469	1
509.7115	2
510.2132	1
511.2428	1
512.4305	1
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518.7631	1
519.2245	1
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528.1059	1
528.2152	1
528.3752	1
529.1464	1
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532.3366	1
536.1613	1
537.261	1
537.4131	1
538.1609	1
538.3116	1
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540.7092	1
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585.3541	20
585.9517	2
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600.363	999
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604.6334	7
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605.4045	6
605.6683	4
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606.5003	2
606.6221	2
606.8134	4
607.0801	2
607.3142	1
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607.9274	1
608.176	2
608.5334	3
608.6436	2
610.0432	1
611.2712	1

NAME: Papilioerythrione; FAB-EBEB; MS2; m/z
PRECURSORMZ: 580.39
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(C=2C)C(C)(C)CC(C2)=O)C)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,35,37,42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t35-,37-/m0/s1
INCHIKEY: InChIKey=LIMWSSBYWJHLNB-PSHRTHBJSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000156; CHEMSPIDER 16736342; PUBCHEM 16061214;
Comment: PrecursorMz=580.39, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1531
12.9596	1
13.9605	1
14.9708	4
18.9021	1
22.9185	2
24.9216	1
25.9392	8
26.9452	56
27.9562	6
28.9534	44
29.9319	1
30.9349	6
36.9209	9
37.923	23
38.9286	162
39.9424	20
40.9449	242
41.9385	4
42.9318	162
43.9253	4
44.9407	5
46.9091	1
48.9141	3
49.3744	1
49.9145	58
50.9214	106
51.9305	38
52.694	1
52.9326	172
53.9284	7
54.9414	263
55.9538	10
56.9507	41
57.9018	1
58.9482	12
59.9193	1
60.9091	10
61.9119	29
62.0711	1
62.9187	86
63.2028	1
63.3082	1
63.9275	18
64.6084	1
64.9282	139
65.7424	1
65.9419	28
66.6978	1
66.9359	154
67.9178	6
68.9329	187
69.9307	3
70.9269	29
71.9404	1
72.9053	4
73.8966	25
74.901	29
75.1315	1
75.4193	2
75.5802	1
75.8958	18
76.1288	1
76.4672	1
76.9107	350
77.3032	3
77.3906	1
77.5419	2
77.92	84
78.1714	1
78.3072	1
78.456	1
78.5684	1
78.9234	275
79.3384	2
79.9293	29
80.1994	1
80.5135	1
80.9316	232
81.1207	2
81.3934	1
81.9165	5
82.3886	1
82.9184	117
83.9141	3
84.9202	44
85.8989	7
86.8886	19
87.8951	6
88.2073	1
88.4163	2
88.594	2
88.9103	48
89.2589	5
89.4836	2
89.9085	21
90.2057	2
90.4224	2
90.9169	622
91.1796	1
91.4625	1
91.9168	60
92.9312	273
93.1749	1
93.3442	1
93.6273	1
93.9387	27
94.4224	1
94.9421	106
95.2832	1
95.4427	1
95.9316	8
96.9331	18
97.7818	2
97.9101	6
98.32	1
98.9113	8
99.9121	2
100.4303	1
100.6492	1
100.9142	11
101.1576	1
101.3129	1
101.9208	42
102.1976	2
102.4479	1
102.9175	114
103.9273	59
104.1458	1
104.9358	566
105.1729	3
105.3507	1
105.5034	1
105.5704	1
105.6669	1
105.9412	69
106.4089	2
106.5224	1
106.9503	214
107.2357	1
107.4105	2
107.9365	36
108.5446	1
108.951	148
109.1754	1
109.9276	6
110.5441	1
110.9316	30
111.9632	3
112.5116	1
112.9118	16
113.1452	3
113.3078	4
113.5363	3
113.8979	15
114.9013	373
115.2853	3
115.4389	3
115.9127	122
116.172	2
116.9219	300
117.1676	3
117.2631	1
117.4496	2
117.9217	68
118.3935	1
118.9262	437
119.3559	1
119.9354	48
120.2883	1
120.4002	2
120.4898	1
120.9204	162
121.2188	2
121.4103	1
121.9184	29
122.2171	1
122.3576	1
122.4647	1
122.9203	60
123.5919	1
123.9171	15
124.9249	31
125.2899	1
125.4039	1
125.5115	1
125.8678	14
126.2519	1
126.8956	128
127.2364	5
127.8958	381
128.3372	5
128.894	403
129.1657	2
129.3974	2
129.905	149
130.4221	3
130.9103	291
131.1613	2
131.3391	2
131.9018	71
132.2688	2
132.4786	2
132.9192	256
133.1728	1
133.2814	1
133.4739	2
133.9131	42
134.2927	2
134.5538	2
134.9076	215
135.3645	1
135.4942	1
135.9091	22
136.1611	1
136.9135	122
137.1442	1
137.2449	1
137.4004	1
137.5992	1
137.8994	13
138.2364	1
138.4026	1
138.8825	48
139.3915	1
139.9171	19
140.2325	3
140.8866	287
141.2135	3
141.8952	244
142.177	2
142.39	4
142.9055	380
143.9043	117
144.3139	2
144.9134	333
145.2562	3
145.4559	2
145.9024	55
146.1089	1
146.9169	164
147.1592	1
147.3878	2
147.5384	1
147.8973	14
148.2106	1
148.3349	1
148.9249	62
149.2895	1
149.4067	2
149.9085	17
150.1682	3
150.8931	70
151.265	3
151.8971	137
152.1592	4
152.8881	172
153.2607	2
153.8992	84
154.227	3
154.4304	2
154.9146	255
155.2234	1
155.3691	4
155.9316	169
156.3665	2
156.5424	3
156.9382	306
157.3968	3
157.9376	64
158.3179	2
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509.0517	1
509.2928	4
509.519	1
509.6517	1
510.1025	1
510.6433	1
510.7668	1
511.1164	1
511.2961	1
511.8412	1
512.1038	1
512.3799	1
513.1734	1
513.386	2
513.6308	1
513.8042	1
514.4005	1
514.6519	1
514.8806	1
515.028	1
515.2196	1
515.4283	1
515.8165	1
516.7076	1
516.8016	1
517.1649	2
517.3401	1
517.5581	1
518.4671	1
518.7919	1
518.9929	1
519.1432	1
519.2985	1
519.4431	2
519.9261	1
520.1684	1
520.4171	1
520.5831	1
520.7455	1
521.1367	1
521.406	2
521.7117	1
522.1007	1
522.5496	2
522.6715	1
522.9444	1
523.2017	2
523.5045	2
523.7903	1
524.2443	5
524.5528	2
524.8664	1
525.0203	1
525.2355	1
525.4251	1
525.8057	1
526.0103	1
526.3324	1
526.7515	2
527.3082	1
527.6432	1
527.924	1
528.1849	1
528.5392	1
528.8043	2
529.2848	1
529.411	1
530.1788	2
530.3334	2
530.6792	1
530.9252	1
531.0842	1
531.3101	1
531.447	1
531.7336	1
531.9504	2
533.0748	1
533.2466	2
533.3806	2
533.5803	1
533.6937	1
534.0259	3
534.329	6
534.5065	4
534.6591	1
534.908	1
535.2068	10
535.4186	7
535.5398	4
535.6896	2
535.7851	1
536.0482	2
536.2936	3
536.6465	2
536.8434	1
537.2	2
537.384	2
537.5095	1
537.7014	1
537.8469	1
538.1635	1
538.3547	3
538.7227	1
539.3903	2
539.5344	3
540.1535	2
540.4324	1
540.6799	1
540.8489	1
541.1592	1
541.3183	1
541.5316	1
541.8098	1
541.9211	1
542.2393	2
542.3648	1
542.6173	1
542.8484	1
542.9583	1
543.2202	2
543.3992	1
543.589	1
543.6946	1
543.915	3
544.1398	3
544.3945	1
544.7112	2
544.8675	1
544.9966	1
545.1807	1
545.3298	2
545.4868	1
545.6459	1
545.8079	1
545.9249	1
546.0348	1
546.1725	2
546.3808	1
546.6505	1
546.7462	1
547.0708	7
547.3677	8
547.5924	3
547.8693	1
547.9913	2
548.0905	2
548.2111	1
548.3766	1
548.9418	2
549.1959	3
549.4799	2
549.6912	2
549.8025	1
549.9409	1
550.2885	8
550.4876	3
550.8167	3
551.2242	8
551.5189	5
551.7266	3
551.9164	1
552.2277	6
552.5888	4
552.8322	3
553.2441	3
553.3954	3
553.5517	1
553.673	1
553.8679	4
554.1548	2
554.3005	2
554.4589	1
554.6524	2
554.9236	4
555.2849	3
555.4298	2
555.7639	3
556.0209	2
556.2878	2
556.5591	3
556.864	2
557.2059	3
557.5265	6
557.9688	4
558.5128	5
558.8304	5
559.1132	6
559.4957	4
559.777	6
560.0761	7
560.3346	6
560.5191	7
561.2577	15
562.3525	115
563.2479	19
563.5919	8
564.3214	20
565.3301	61
565.7939	7
566.2277	7
566.6182	6
567.1425	6
567.6063	4
567.7994	6
568.0837	5
568.3829	5
568.611	5
568.9672	5
569.176	5
569.3249	6
569.7902	6
570.1166	8
570.2463	3
570.9403	8
571.4911	6
571.9294	7
572.4525	9
572.9749	8
573.5364	10
580.3223	999
581.1984	286
582.0614	128
582.8668	61
583.6595	32
584.5497	19
585.4935	13

NAME: Pectenolone; FAB-EBEB; MS2; m/z
PRECURSORMZ: 580.39
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C#CC(=C2C)C(C)(C)CC(C2)O)C)C)C(=O)C(O)CC1(C)C
INCHI: InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
INCHIKEY: InChIKey=ANEICJWUPVGZBQ-HEBVJZCOSA-N
COLLISIONENERGY: 3
FORMULA: C40H52O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000157; CHEMSPIDER 16736342; PUBCHEM 16061214;
Comment: PrecursorMz=580.39, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1614
3.9301	1
4.6658	1
6.6898	1
22.9265	3
25.9461	2
26.9544	15
27.9656	1
28.9651	16
29.9464	1
30.943	1
35.9272	1
36.9354	2
37.1933	1
37.9281	6
38.9343	44
39.9482	4
40.3032	1
40.9527	90
41.932	2
42.9421	63
44.9435	1
48.9193	1
49.5074	1
49.926	14
50.9266	36
51.9352	11
52.9425	64
53.956	5
54.9465	102
55.9659	9
56.9628	24
57.9189	1
58.9582	6
60.9146	2
61.9208	9
62.9194	26
63.2827	1
63.9406	7
64.2299	1
64.9431	45
65.9407	10
66.5248	1
66.9506	69
67.9446	2
68.9549	124
69.6108	1
69.9642	7
70.9279	15
71.9029	1
72.8765	1
73.8945	6
74.8955	12
75.0364	1
75.1732	1
75.3771	2
75.7404	1
75.94	7
76.1742	1
76.2589	1
76.5402	1
76.9188	145
77.1432	1
77.3226	2
77.9188	26
78.061	1
78.4873	2
78.5997	1
78.9295	113
79.7211	1
79.9337	13
80.1447	1
80.4559	1
80.942	110
81.9538	4
82.9351	30
83.8348	1
83.9423	1
84.9342	21
85.8885	3
86.9131	8
87.8601	2
88.4006	1
88.9073	17
89.1857	1
89.5794	1
89.9025	8
90.0736	1
90.3079	1
90.4384	1
90.9269	284
91.1921	1
91.3308	1
91.933	28
92.1378	1
92.9384	128
93.9424	11
94.3545	1
94.4855	1
94.6001	1
94.9514	57
95.9213	4
96.5966	1
96.9506	26
97.9333	4
98.5044	1
98.8889	3
99.7875	1
99.951	1
100.3533	1
100.9099	5
101.2117	2
101.3627	1
101.6803	1
101.9284	18
102.1698	1
102.3422	1
102.4761	1
102.9314	50
103.1652	1
103.942	26
104.2586	1
104.5579	1
104.945	285
105.3104	1
105.482	1
105.9587	31
106.2859	1
106.4232	1
106.9585	100
107.1775	1
107.4883	1
107.9535	10
108.9593	51
109.1711	1
109.393	1
109.5999	1
109.9491	4
110.9444	25
111.8384	2
111.9457	1
112.2957	1
112.5042	1
112.9038	5
113.0815	3
113.4714	2
113.8918	9
114.3024	2
114.9169	150
115.3453	1
115.4596	1
115.9208	60
116.3161	1
116.6087	1
116.9255	135
117.1801	1
117.5042	1
117.5998	1
117.9228	28
118.1657	1
118.3187	1
118.9319	264
119.3034	2
119.9328	31
120.2768	1
120.429	1
120.9339	90
121.6287	1
121.9306	11
122.6097	1
122.9287	27
123.4623	1
123.941	9
124.92	18
125.1285	1
125.2418	1
125.359	1
125.56	1
125.6424	1
125.9053	7
126.0755	1
126.2644	1
126.405	2
126.5385	2
126.8946	50
127.1463	4
127.5459	2
127.9019	169
128.1888	2
128.4202	1
128.523	2
128.9014	171
129.177	2
129.4683	1
129.5797	1
129.9074	79
130.4789	1
130.914	155
131.5245	2
131.9237	46
132.2907	1
132.4375	1
132.9126	176
133.1389	2
133.2507	1
133.6092	2
133.9007	24
134.4196	1
134.572	1
134.9219	84
135.8967	13
136.5464	1
136.9174	57
137.3142	1
137.9178	9
138.349	2
138.916	37
139.157	1
139.8733	11
140.0909	2
140.2661	2
140.5685	2
140.8992	151
141.3259	2
141.9078	134
142.1969	2
142.4296	1
142.9102	211
143.2075	3
143.3135	2
143.4122	1
143.9163	73
144.2206	2
144.3424	3
144.4873	1
144.9182	195
145.2603	1
145.4232	2
145.499	1
145.59	1
145.9106	31
146.5295	3
146.9204	143
147.2229	2
147.5684	1
147.9213	18
148.4866	1
148.9232	26
149.2653	1
149.3527	1
149.4884	1
149.9042	8
150.1234	2
150.2148	1
150.3672	3
150.5633	1
150.9225	34
151.384	3
151.906	70
152.4874	4
152.903	85
153.2464	2
153.3906	3
153.556	2
153.9149	41
154.911	154
155.3675	2
155.9334	92
156.2284	2
156.9406	185
157.2233	2
157.3826	2
157.6326	1
157.9474	43
158.5553	2
158.9471	111
159.3284	2
159.5334	1
159.9509	24
160.3379	2
160.5651	2
160.9583	66
161.3168	3
161.5161	1
161.9698	13
162.1893	1
162.425	1
162.95	34
163.4974	2
163.6321	1
163.9491	11
164.1958	2
164.3668	3
164.9342	140
165.3026	2
165.4475	1
165.9382	52
166.3411	2
166.9437	100
167.2844	1
167.441	1
167.9546	38
168.1873	2
168.3736	2
168.9628	132
169.3728	1
169.5835	3
169.9789	62
170.4611	1
170.9757	108
171.3131	1
171.9558	27
172.4743	2
172.9722	71
173.306	2
173.6392	2
173.9522	15
174.39	2
174.9741	40
175.2363	2
175.3893	2
175.9556	13
176.1774	2
176.4628	1
176.9553	18
177.4311	2
177.9333	71
178.1974	3
178.3757	2
178.5175	1
178.9411	101
179.45	1
179.9604	47
180.1916	2
180.3235	3
180.958	121
181.1989	5
181.4114	3
181.5907	1
181.9563	53
182.2237	2
182.3497	1
182.9572	110
183.216	2
183.4647	1
183.9493	39
184.3392	2
184.5901	1
184.9516	56
185.2609	1
185.3769	1
185.5092	2
185.9449	19
186.2259	1
186.3169	1
186.9579	44
187.292	2
187.4286	1
187.9354	17
188.2093	3
188.2929	1
188.4819	1
188.9415	47
189.2502	2
189.8773	17
190.2162	2
190.3802	2
190.4843	2
190.9268	61
191.2971	3
191.9237	50
192.3562	2
192.9314	97
193.2177	1
193.429	1
193.5606	2
193.9438	46
194.3134	2
194.4737	1
194.9424	112
195.3177	3
195.5047	1
195.9628	39
196.3417	2
196.9523	94
197.3936	4
197.5036	2
197.969	22
198.2697	1
198.9596	51
199.2755	1
199.4205	1
199.9439	19
200.2805	1
200.5508	2
200.6419	3
200.9588	34
201.2805	3
201.4791	2
201.9242	38
202.1482	4
202.3345	1
202.5195	2
202.9478	58
203.2938	1
203.9149	21
204.2893	1
204.9559	60
205.3243	1
205.5096	1
205.9426	30
206.2748	1
206.4869	2
206.9579	82
207.3225	1
207.4475	2
207.9352	33
208.3076	2
208.3907	1
208.9646	73
209.3791	2
209.5399	1
209.9587	25
210.3569	4
210.9732	53
211.3475	2
211.4913	2
212.0103	10
212.1528	3
212.9831	41
213.2496	2
213.6326	2
213.9819	10
214.243	2
214.3367	2
214.9542	65
215.2706	1
215.9553	24
216.2477	4
216.3421	2
216.4808	1
216.9637	48
217.3535	1
217.4487	1
217.575	3
217.9739	20
218.2921	1
218.464	1
218.5744	1
218.9722	48
219.4521	2
219.9653	25
220.4185	2
220.9997	60
221.2513	1
221.3916	3
221.9944	19
222.4287	1
223.0021	48
223.3272	1
223.4669	2
223.6773	1
224.0115	13
224.5935	1
225.013	36
225.5912	2
225.9942	14
226.2893	1
226.9993	21
227.1345	11
227.3964	1
227.5281	2
227.9993	14
228.418	1
228.5387	1
228.9928	38
229.3874	1
229.6253	2
229.9964	20
230.2417	1
231.0098	38
231.4084	2
232.0003	22
232.2676	2
233.0176	49
233.312	1
233.5073	2
234.0152	19
234.2279	2
234.4191	1
235.0096	38
235.3292	1
235.5538	1
235.766	2
236.0489	12
236.3845	1
236.4885	1
237.0122	37
237.434	1
238.021	10
238.2271	4
238.4429	2
239.0204	30
239.4557	2
240.0078	11
240.3828	2
240.5029	1
241.0038	24
241.4011	1
241.9973	15
242.2267	1
242.4373	1
242.5693	1
242.9954	29
243.2415	1
244.0057	14
244.2811	3
244.5461	2
244.9962	30
246.0064	23
246.353	1
247.0164	29
247.3081	1
247.4591	1
247.9939	10
248.5336	2
249.0184	35
249.3626	1
250.0141	9
250.2238	2
250.4873	2
251.0309	26
251.2206	4
251.4185	2
251.9882	16
252.318	2
253.012	18
253.3852	1
253.5101	3
253.6098	1
253.9803	5
254.2001	2
255.0236	23
255.3454	1
255.566	2
256.0212	12
256.2501	3
256.4385	1
256.56	1
257.0291	19
257.4493	1
257.5582	1
258.0233	13
258.2404	4
258.3396	2
258.5491	2
259.0366	23
259.3286	1
259.5305	1
260.0133	12
260.2956	1
260.5583	2
261.0224	26
261.4173	1
261.5438	1
261.6563	1
262.0192	8
262.359	2
263.0576	21
263.3604	1
264.0144	8
264.5762	1
265.0373	15
265.4747	1
266.0346	8
266.1963	3
266.4987	1
266.7073	2
267.0448	20
267.3564	1
267.5027	1
267.8837	3
268.0777	10
269.0471	18
269.4219	1
269.6875	2
269.8557	2
270.0589	9
270.3735	1
270.4744	1
270.6637	3
271.0674	15
271.6121	2
272.0573	8
272.1414	4
272.3581	2
272.5081	1
273.0453	23
273.361	1
273.5714	1
273.7467	2
274.0463	7
274.4204	1
275.0473	20
275.5916	1
276.0302	10
276.4071	1
277.0442	17
277.3231	1
277.8432	3
278.0921	6
278.2098	3
279.0161	17
279.4116	2
279.6269	1
279.9951	6
281.0375	20
281.5076	1
282.0233	7
282.1897	1
282.4521	2
283.0508	19
283.3387	1
283.545	1
283.9972	7
284.2506	2
284.7077	2
285.0469	12
285.528	1
285.6657	1
286.0583	6
286.385	2
286.4967	1
287.0243	13
287.2436	3
287.3616	2
288.0503	8
288.4186	1
288.531	1
289.0652	14
289.4821	3
289.5609	1
290.0369	6
290.2738	3
290.3533	1
290.4594	1
290.6216	1
291.0444	10
291.3913	1
292.0677	4
292.1907	1
292.3508	2
292.7288	2
293.0541	10
293.43	1
293.5769	1
293.9043	2
294.1412	6
294.3485	2
294.6915	1
295.0683	12
295.6503	2
296.1038	5
296.3781	1
297.0363	21
297.5201	1
297.6573	1
298.0533	5
298.277	2
298.6224	2
299.0804	18
299.4167	1
299.644	1
299.8389	2
300.0008	3
300.1514	3
300.3252	1
300.5863	1
301.0776	9
301.6084	1
301.8125	3
302.0582	7
302.4652	1
303.0545	9
303.3207	1
303.5665	1
303.7665	2
304.0525	4
304.175	2
304.2476	1
305.0443	7
305.2331	3
305.713	1
306.0561	4
306.1604	2
306.252	1
306.4888	3
307.0314	9
307.553	1
307.7384	2
307.8188	1
308.0641	5
308.2974	1
308.4426	1
309.0335	7
309.4347	1
309.7675	2
310.0468	5
310.5595	1
311.0638	10
311.5795	1
312.0726	4
312.6025	1
313.0605	8
313.2785	2
313.5354	1
313.6744	1
313.9716	1
314.1565	1
314.6908	1
315.0572	9
315.4201	1
315.6467	1
316.0379	5
316.2928	1
316.4509	1
316.6282	1
317.0731	7
317.2398	3
317.3443	1
317.8599	2
318.1431	4
318.3169	1
318.4207	1
319.0481	7
319.5787	1
319.6917	1
320.0323	4
320.2387	2
320.5136	1
320.7779	1
321.086	5
321.5391	1
321.9703	2
322.1541	2
322.2948	1
322.516	1
323.054	7
323.4585	1
323.9401	3
324.2067	2
325.0271	5
325.1445	2
325.5674	1
325.7542	1
326.0478	3
326.3605	1
326.7383	1
327.1182	6
327.4678	1
327.726	2
327.9207	3
328.1089	5
328.5767	1
328.9242	6
329.1613	9
330.0504	4
330.2112	4
330.3237	1
331.0693	6
331.293	1
332.1003	5
332.674	2
333.0777	8
333.5573	1
333.7528	1
333.9242	1
334.0984	4
334.5013	1
334.8243	4
335.0187	4
335.2011	6
335.4782	2
335.8155	1
336.0764	4
336.2545	1
336.4257	1
336.7347	2
336.9574	4
337.2007	2
337.3654	1
337.6158	1
337.8365	1
337.9602	2
338.1781	2
338.6272	1
338.7631	1
339.0283	4
339.1938	5
339.2915	1
339.6289	1
339.7994	1
340.0732	2
340.4928	1
340.6909	2
341.0469	4
341.2563	3
342.0171	2
342.1764	2
342.3696	1
342.5933	1
343.0824	5
343.2516	3
343.7641	1
344.0275	2
344.2363	1
344.8318	1
345.1086	7
345.3912	1
345.7616	1
346.0923	6
346.4259	1
346.6617	2
346.7899	1
347.1249	5
347.4947	1
347.6633	1
347.7773	1
348.1372	2
348.3987	1
348.5439	1
349.0994	7
349.2871	3
350.073	2
351.0836	9
351.4458	1
351.9229	2
352.0356	2
352.2993	2
352.4801	1
352.7275	1
353.0848	3
353.4471	1
353.8222	2
354.037	2
354.2356	1
355.0398	3
355.2518	3
356.076	3
356.1753	1
356.2895	1
356.8322	1
357.2131	6
357.3096	3
357.5984	1
357.9914	3
359.0934	4
359.307	1
359.505	1
360.0025	3
360.231	3
360.4099	2
360.5078	1
361.1183	9
361.6335	1
362.072	4
362.3296	2
362.5056	1
362.6986	1
363.0499	8
363.2082	3
363.3757	1
363.9535	3
364.209	3
364.8103	1
365.0836	4
365.7233	2
366.0925	2
366.3175	1
366.6328	1
367.0624	3
367.2321	1
367.659	1
368.0574	1
368.2037	1
368.86	1
369.1796	2
369.4439	1
369.907	2
370.1465	2
370.5692	1
371.1013	6
371.269	2
371.4545	1
371.5447	1
371.6406	1
372.0308	2
372.2454	2
373.1387	9
373.2979	4
373.5836	1
374.0555	5
374.1977	3
374.3456	1
374.873	2
375.1048	4
375.2519	2
375.5384	1
375.7862	1
376.1027	4
376.3838	1
377.1021	17
378.0818	6
378.8741	1
379.1545	3
379.32	1
379.4535	1
379.5649	1
379.8752	1
380.0158	1
380.1834	1
380.3247	1
380.5016	1
380.8716	1
381.0349	1
382.0136	1
382.1621	2
382.3177	1
382.7566	2
382.9506	1
383.1374	2
383.2859	1
384.127	1
384.2372	1
384.4787	1
385.0919	4
385.2184	1
385.3079	1
385.6995	1
386.047	2
386.3185	1
386.9808	3
387.1365	3
387.2758	1
387.6233	1
387.9411	1
388.0768	1
388.2254	1
389.0891	5
389.5768	1
389.9828	2
390.2259	5
390.4528	1
391.0998	3
391.3323	2
391.7092	1
391.9012	1
392.2021	1
392.7532	1
392.9076	2
393.1999	2
393.5001	1
394.0243	3
394.2555	1
394.6496	1
394.831	1
395.0138	1
395.144	1
396.0191	3
396.1337	2
396.3934	1
396.8573	1
397.1611	4
397.3305	1
397.5845	1
397.9838	1
398.1553	2
398.2919	3
399.0684	3
399.1887	1
399.3752	3
399.8991	1
400.1468	4
400.245	2
400.8793	1
401.1292	6
401.3314	3
401.4581	2
401.75	1
402.0227	4
402.3359	1
403.1249	1
403.2523	1
403.4225	1
403.6981	1
404.1097	1
404.2237	2
404.3191	1
404.5185	1
405.1531	2
405.4117	1
406.1111	1
406.1766	1
406.6447	1
406.9061	1
407.2473	1
407.9987	1
408.0833	1
408.2409	1
409.0188	2
409.2375	1
409.5736	2
409.6716	1
409.769	1
410.0503	3
410.2371	1
411.0826	2
411.3022	1
411.5978	1
411.9133	2
412.098	3
412.3126	5
412.5727	1
412.7874	1
413.2159	6
413.4632	1
413.7326	1
414.0304	2
414.2258	3
414.557	1
414.7184	1
414.8058	1
415.0347	6
415.1968	3
415.3795	1
415.5046	1
415.6553	1
416.1685	3
416.3228	1
416.7345	1
416.8376	1
417.1696	3
417.3999	2
418.0349	2
418.2219	2
418.4089	1
418.6706	1
418.7751	1
419.0724	3
419.2359	2
419.5488	1
419.7771	1
419.9122	1
420.8759	1
420.9869	1
421.0964	1
421.2081	1
421.3958	2
421.8518	1
422.051	1
422.2018	2
423.076	3
423.244	1
423.4738	1
423.6865	1
423.811	1
423.9874	1
424.0927	1
424.2194	1
424.989	1
425.2009	2
425.3375	1
426.1539	8
426.9605	4
427.1049	6
427.2308	2
428.0645	3
428.1663	2
428.8065	1
429.1003	3
429.301	1
429.3935	1
429.5493	1
429.7257	1
430.1292	4
430.3497	2
430.7823	1
431.089	2
431.2975	1
431.4341	1
431.627	1
431.9373	2
432.1408	2
432.3465	1
432.5799	1
432.7166	1
433.0888	4
433.414	2
433.6496	1
433.9336	2
434.2205	1
434.4198	1
434.8376	1
435.0519	1
435.3089	1
435.5067	1
435.5794	1
435.731	1
436.0984	4
436.2535	1
436.5291	1
436.9626	1
437.1727	2
437.3706	1
437.8178	2
438.0606	1
438.6017	2
438.7378	2
438.9941	3
439.3316	1
439.5702	1
439.7248	1
439.9655	1
440.1008	3
440.4825	1
440.6249	1
440.8792	2
440.9782	3
441.0844	1
441.3158	1
441.8265	1
442.0609	7
442.1983	4
442.442	1
442.729	2
442.9962	3
443.1821	4
443.881	1
443.9985	3
444.1289	2
444.2977	2
444.8798	1
445.0444	2
445.2332	2
445.355	1
446.069	2
446.5279	1
446.7481	1
446.8671	1
447.2341	2
447.5291	1
448.162	3
448.2732	1
448.3922	1
448.663	1
448.8027	1
449.0322	1
449.1648	2
449.4171	2
449.5853	2
449.807	1
450.1178	1
450.4178	1
450.5554	1
450.646	1
450.7686	1
450.9917	1
451.2084	2
451.5755	3
451.984	1
452.1958	2
452.3954	3
452.6827	3
452.8838	3
453.1704	3
453.3237	2
453.5725	2
453.7066	1
454.0217	2
454.3825	1
454.7562	1
454.9009	2
455.1028	1
455.2803	2
455.5905	1
455.8651	1
456.1596	2
456.385	2
456.6453	1
456.7616	1
457.0561	2
457.1296	1
457.305	2
457.5076	2
457.7886	4
457.9384	1
458.1103	1
458.2694	1
458.3799	2
458.4798	1
458.6695	2
458.8322	2
459.039	2
459.3408	3
459.5684	1
459.7359	1
459.9582	3
460.0451	1
460.209	1
460.3886	1
460.7706	1
460.968	1
461.1768	3
461.3784	1
462.1488	2
462.3306	1
462.9008	1
463.1495	3
463.3562	2
464.0326	2
464.2258	1
464.4161	1
465.0399	2
465.2316	2
465.3221	1
465.7385	3
466.1398	4
466.2646	4
466.4343	1
466.5555	1
466.7337	3
466.8392	2
467.1002	4
467.2905	2
467.5429	3
467.744	2
468.0991	2
468.3743	2
468.636	2
468.9968	2
469.2878	2
469.3854	1
469.6065	1
469.8183	1
470.0358	2
470.2105	1
470.3539	3
470.8074	2
471.194	2
471.5677	1
471.9379	1
472.2003	3
472.756	1
473.1411	2
473.4122	2
473.6754	1
473.9643	3
474.2375	5
474.4009	1
474.6156	1
474.7226	1
474.9616	1
475.1956	3
475.3633	3
475.4674	1
475.8498	1
476.0054	1
476.2465	2
476.5911	1
476.9193	1
477.3296	1
477.4859	1
478.1102	1
478.3964	2
478.8324	1
478.9922	1
479.1342	2
479.4104	1
479.6338	1
480.1933	3
480.3646	1
480.8335	1
481.0169	1
481.2553	2
481.4573	1
481.6471	1
481.8763	2
482.1782	5
482.3695	1
482.6357	1
483.1075	2
483.2917	1
484.244	2
484.4132	1
484.6067	1
484.7623	1
484.8944	1
485.105	1
485.6397	1
485.7697	1
485.8711	2
485.9539	1
486.2059	3
486.3894	1
486.6943	1
486.9542	1
487.2112	5
487.4246	3
488.2319	73
488.8168	1
488.9643	2
489.0933	2
489.27	2
489.4738	1
490.1586	1
490.3432	2
490.5847	2
490.6873	1
490.9425	2
491.2069	2
491.3523	3
491.4713	1
491.6373	1
491.9488	1
492.082	1
492.2296	1
492.5239	1
492.66	1
493.1668	3
493.5018	1
493.6614	2
493.8297	1
493.923	1
494.1055	1
494.2352	1
494.37	1
494.5211	1
494.618	1
494.767	1
494.9039	1
494.988	1
495.246	1
495.3437	1
495.4898	1
495.6274	1
495.7643	2
495.8484	1
496.3396	3
496.455	1
496.654	1
496.85	1
496.9584	1
498.092	1
498.41	1
498.5276	1
499.1843	1
499.3982	1
499.6813	1
500.1705	6
500.4186	1
500.5655	1
500.6953	2
501.2016	8
501.427	5
501.8563	1
502.1359	1
502.3156	4
503.0616	1
503.2271	2
503.3405	2
503.7349	1
504.088	1
504.2969	1
504.6593	1
505.3669	2
505.7043	1
506.1473	3
506.3399	2
506.6224	2
506.8949	1
507.0683	1
507.2352	2
507.6561	1
507.8359	2
508.2996	3
508.5957	2
508.9889	4
509.1729	2
509.3235	1
509.4333	1
509.8686	3
510.0812	1
510.1933	1
510.3181	1
510.5843	3
510.8205	2
510.9746	3
511.2222	2
511.3664	2
511.4684	2
511.7738	1
512.1349	3
512.272	1
512.4004	1
512.5845	1
512.7344	1
512.8657	1
512.9799	1
513.3353	1
513.4531	3
513.603	2
513.7686	2
514.2651	2
514.787	1
514.8824	1
515.3218	1
515.8338	1
515.9819	1
516.1407	2
516.2902	1
516.4006	1
516.7353	1
516.9191	2
517.0458	1
517.1548	2
517.2317	1
517.3976	1
517.726	1
518.1447	1
518.3683	1
518.5272	1
518.6447	1
518.7479	1
519.0086	2
519.1511	2
519.2978	1
519.4987	1
519.6539	2
520.1575	4
520.3569	1
520.7444	1
521.1184	3
521.2858	2
521.4575	1
521.6313	1
521.7232	1
521.949	3
522.3301	4
522.6528	2
523.0839	3
523.314	2
523.4265	2
523.6452	1
523.8383	1
524.2188	11
524.456	9
524.5671	2
524.669	1
524.9675	4
525.0474	1
525.2177	1
525.43	2
525.7556	1
525.9067	1
526.0214	1
526.1304	1
526.2657	1
526.3904	1
526.5957	3
526.838	2
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528.5397	1
528.7499	1
529.0172	1
529.1518	3
529.2751	1
529.3856	1
529.712	2
529.9678	1
530.3791	1
530.6349	1
530.8687	2
531.0397	1
531.5416	1
531.915	3
532.173	3
532.3962	2
532.5644	1
532.7041	1
532.913	3
533.0242	2
533.2102	3
533.4904	1
533.6892	1
534.2495	10
534.3928	5
534.5896	3
534.6879	1
534.8256	1
535.2647	9
535.4999	3
535.9634	4
536.2336	5
536.5216	3
536.6357	2
536.8353	3
537.2075	7
537.5226	5
537.7322	3
537.9733	4
538.1765	3
538.3782	3
538.5194	1
538.8973	3
539.0385	2
539.1996	1
539.3202	1
539.5719	5
539.7316	1
539.8821	3
540.1581	4
540.4247	2
540.5496	3
540.6929	2
540.7999	1
540.9318	1
541.2598	3
541.58	3
541.7669	2
542.1292	4
542.3588	2
542.4829	2
542.5956	1
542.761	3
542.9964	4
543.2275	1
543.4072	2
543.5285	2
543.7104	2
544.0969	5
544.3558	1
544.5092	2
544.6768	1
544.99	2
545.1305	2
545.2574	2
545.4964	3
545.7653	1
546.0913	3
546.3217	2
546.5357	3
546.7347	2
547.2098	8
547.493	3
547.6971	4
547.9325	4
548.2278	4
548.4676	2
548.6024	1
548.7322	1
548.9177	2
549.3536	4
549.5441	2
549.7875	3
549.9744	5
550.294	8
550.456	6
550.6393	4
550.8663	5
551.2901	18
551.7681	5
552.2591	11
552.5916	5
552.8171	3
553.0568	4
553.2338	3
553.6384	4
554.0131	6
554.5583	7
555.0414	4
555.5945	9
555.8629	5
556.2297	12
556.4938	9
556.9913	8
557.775	10
558.8054	14
559.3113	9
559.8265	12
560.6581	14
561.5497	17
562.313	74
563.2937	16
565.3058	124
565.7856	11
566.276	9
566.5861	6
566.8577	9
567.1271	11
567.3403	10
567.7053	8
568.0525	9
568.5508	9
569.2701	12
569.6544	11
570.6547	13
573.566	16
580.3072	999
580.982	446
581.6875	224
582.4205	114
583.2282	64
583.8188	35
584.7662	19

NAME: Phytofluene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 542.49
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(C)=CCCC(C)=CCCC(C)=CCCC(=CC=CC=C(C=CC=C(CCC=C(C)CCC=C(C)C)C)C)C
INCHI: InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
INCHIKEY: InChIKey=OVSVTCFNLSGAMM-OUOOUFEBSA-N
COLLISIONENERGY: 3
FORMULA: C40H62
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000158; CHEBI 28129; CHEMSPIDER 4941340; KEGG C05414; PUBCHEM 6436722;
Comment: PrecursorMz=542.49, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 723
6.3597	1
11.7265	1
14.9904	1
25.9464	1
26.965	5
27.9582	1
28.9718	2
35.9664	1
38.9668	4
39.9331	1
40.9528	5
41.9729	1
42.9909	1
46.3383	1
50.9532	1
52.9844	1
54.9785	2
62.9678	1
65.9901	1
66.9782	4
68.7436	2
68.9846	45
69.9981	1
71.0009	1
75.9544	1
76.941	5
77.9432	1
78.7463	1
78.9511	8
79.9513	3
80.9665	36
81.993	1
83.0166	5
88.8963	3
89.954	1
90.5394	1
90.9207	28
91.1485	1
91.9527	3
92.6195	1
92.9535	30
93.9611	4
94.9755	22
96.0019	2
96.9637	1
97.5272	1
100.8417	1
101.9337	2
102.7614	1
102.9228	5
103.2077	1
103.9484	3
104.9386	52
105.724	1
105.9836	6
106.5563	1
106.9632	34
107.3167	1
107.9828	7
108.1288	1
108.4551	1
108.6704	1
108.9852	19
109.1314	1
111.0357	2
112.9641	1
114.4511	1
114.5663	1
114.9132	18
115.6745	1
115.9155	6
116.8983	21
117.6241	1
117.7326	1
117.9467	9
118.9455	56
119.294	1
119.7226	4
119.9524	42
120.497	1
120.9594	41
121.1443	1
121.345	1
121.9527	3
122.8289	1
122.9986	6
124.8355	1
125.675	1
125.8926	1
126.8824	6
127.868	22
128.494	1
128.6138	2
128.9064	39
129.722	2
129.9339	16
130.1271	2
130.9109	50
131.4654	1
131.6198	1
131.9365	20
132.9414	58
133.5156	1
133.7488	1
133.9564	12
134.9538	12
135.2395	1
135.9395	4
136.6976	1
136.9765	33
138.5696	1
138.7308	1
138.8792	3
139.413	1
139.8418	2
140.0236	1
140.1191	1
140.3274	2
140.6943	2
140.9145	17
141.5278	1
141.9179	22
142.0871	1
142.3638	1
142.9082	45
143.6841	2
143.9445	19
144.2094	1
144.9324	103
145.5679	1
145.9528	12
146.4767	1
146.6485	1
146.9686	20
147.2285	1
147.5215	1
147.632	1
147.735	1
147.9797	5
148.6673	2
149.0004	7
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151.915	2
152.4442	1
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153.5064	1
153.952	9
154.5789	2
154.9494	24
155.3811	1
155.9606	19
156.3728	1
156.9722	47
157.3683	1
157.5386	2
157.7791	2
157.9864	16
158.4875	2
158.9983	54
159.1757	1
160.0135	4
161.0182	11
161.2185	1
161.5538	1
162.0061	1
162.3969	1
162.7024	1
162.8583	1
163.0281	2
163.6645	1
164.0099	2
164.4882	1
164.7293	2
164.9635	8
165.5048	1
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166.748	3
166.9579	9
167.9464	4
168.629	2
168.9783	19
169.5714	1
169.9726	9
170.5037	1
171.0148	34
171.6863	1
171.8043	1
172.001	6
172.6307	1
173.0049	21
174	5
174.8018	1
175.0318	5
176.0156	1
176.9538	3
177.4671	2
177.9071	2
178.1307	2
178.9561	6
179.9524	2
180.5574	1
180.6994	1
180.9564	6
182.0035	5
182.5247	1
182.6562	1
182.9794	20
183.6675	1
183.7336	1
184.0075	9
184.3494	1
184.5643	2
184.991	66
185.3897	1
185.7008	1
185.9725	6
186.0616	4
186.3587	1
186.6171	1
187.0099	16
188.0047	3
188.7355	1
189.0459	3
189.61	1
189.8243	1
190.0092	2
190.959	4
191.086	1
191.4172	1
191.5825	1
191.8277	1
192.6641	1
192.9751	2
193.6581	1
193.9035	1
194.14	1
194.2959	1
194.4525	1
194.9691	9
195.2639	1
195.5811	1
195.9963	4
196.5549	1
196.9805	10
197.9825	6
198.3943	1
198.4942	1
198.9991	33
199.2919	2
200.0271	73
200.2515	2
200.3406	1
200.5554	1
200.7446	2
201.0184	8
201.5322	1
201.6785	1
201.8441	1
201.9602	2
202.1104	1
202.4903	1
202.6135	1
203.0443	13
203.8733	1
204.0146	1
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204.9815	3
205.1305	2
205.9514	2
206.2767	1
206.8079	1
206.9513	1
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208.9989	8
209.7799	1
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212.5373	2
212.7823	2
213.0429	11
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214.0163	5
215.0482	2
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216.0651	1
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217.9411	1
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220.6479	1
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222.0568	2
223.0655	4
224.0656	2
225.0305	10
225.7823	1
226.0971	8
226.5749	1
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227.078	6
227.9389	1
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238.3421	1
238.5343	1
238.6583	1
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242.063	1
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245.825	1
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247.555	1
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248.9731	1
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251.0945	5
251.798	1
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252.4025	1
253.0965	8
253.7293	1
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254.0803	4
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255.0997	5
256.0991	4
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260.1376	1
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263.0305	2
263.1613	1
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266.0958	1
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274.6247	1
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279.0771	2
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280.112	1
280.6587	1
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281.911	1
282.1018	3
282.2802	1
283.1072	1
283.9793	1
286.7014	1
289.2856	1
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292.9991	2
293.1245	1
293.2374	1
293.418	1
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295.1715	1
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297.2182	1
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299.1244	1
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303.0718	1
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306.0967	2
307.0277	4
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308.1591	1
309.0759	1
309.1971	1
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310.6498	1
311.2785	1
312.0575	1
315.0506	1
316.1018	1
316.9989	1
318.5626	1
318.8463	1
319.1308	1
320.1551	1
320.8264	1
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321.2079	1
322.2181	3
323.0065	2
323.1003	1
323.2278	2
323.9998	2
324.128	1
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325.0455	1
327.0841	1
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331.259	1
331.9429	1
333.2104	2
334.2158	3
334.8517	1
335.1935	5
335.7489	1
335.8712	1
336.1476	7
336.4359	2
336.6885	2
337.1858	75
337.5879	1
337.7519	2
337.9186	2
338.1461	3
338.369	1
338.5092	1
338.7507	1
338.928	1
339.1999	8
340.3557	1
345.1822	1
346.6424	1
347.1067	1
348.2035	1
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350.1447	1
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365.2762	1
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368.2498	1
372.0283	1
372.8972	1
375.3004	1
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376.2247	1
377.1232	1
378.1497	1
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380.274	1
382.066	1
384.1906	1
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389.1056	1
389.2336	1
389.3305	1
389.5581	1
390.0791	1
390.2622	2
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392.9564	1
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401.2566	1
402.1166	1
402.7101	1
402.9489	1
403.2944	3
403.9862	2
404.2734	3
404.7145	1
404.8757	3
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405.8647	1
406.0299	1
406.3099	2
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408.3594	2
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411.2104	1
411.8636	1
412.062	1
412.2233	1
413.0471	1
413.4216	1
416.7519	1
417.3819	1
418.1452	1
418.2791	1
418.366	1
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419.258	1
420.2151	1
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428.25	1
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430.1845	1
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433.4227	1
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440.2774	1
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442.2756	1
443.1967	1
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447.7317	1
447.9824	1
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448.6223	1
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456.4026	1
457.2341	3
457.4292	1
458.1997	1
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470.0893	1
471.8882	1
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473.3086	4
473.5079	2
473.7863	1
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474.3597	1
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482.325	1
483.3176	1
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484.3813	1
485.2544	2
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489.4251	1
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525.6231	1
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527.5746	2
527.7627	1
527.8723	1
528.184	1
528.3561	1
528.481	1
528.6006	1
528.9542	1
529.2014	2
529.442	2
529.7716	2
529.969	3
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530.7712	3
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534.3325	2
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535.091	3
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535.3277	1
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535.6534	3
535.7937	2
536.0416	1
536.2012	2
536.4013	3
536.6619	4
536.8633	2
537.0555	4
537.3088	3
537.5056	3
537.7695	5
538.1458	4
538.4636	9
538.9437	9
542.3987	999
542.8615	120
543.7158	38
544.3394	23
544.5948	13
544.9404	14
545.1812	10
545.5453	5
545.8353	7
546.0383	3
546.2339	3
546.5166	4
546.7322	2

NAME: Rhodopin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 554.45
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C)C=CC=C(C)CCCC(C)(C)O
INCHI: InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
INCHIKEY: InChIKey=CNYVJTJLUKKCGM-RGGGOQHISA-N
COLLISIONENERGY: 3
FORMULA: C40H58O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000159; CHEMSPIDER 4517822; PUBCHEM 5365880;
Comment: PrecursorMz=554.45, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1505
12.963	1
13.97	1
14.9783	6
22.916	1
24.9336	2
25.9588	6
26.9577	28
27.9584	4
28.9626	21
30.9399	9
35.9267	1
36.937	3
37.9414	4
38.9467	27
39.9493	6
40.7974	1
40.9638	83
41.9669	3
42.9653	24
44.944	1
47.6209	1
48.9045	1
49.9343	4
50.9463	9
51.9403	2
52.9571	12
53.9626	1
54.7426	1
54.976	40
55.2327	1
56.9924	4
58.7936	1
58.9673	34
60.0011	1
60.9386	1
61.7618	1
61.9429	3
62.9524	9
63.9326	3
64.7265	1
64.9488	19
65.8123	1
65.9577	3
66.9657	31
67.9931	3
68.9761	198
69.9697	4
70.9454	4
72.758	1
73.4138	1
73.7703	1
73.9325	5
74.6223	1
74.926	9
75.9309	6
76.3208	2
76.4314	1
76.9266	78
77.0909	1
77.3489	1
77.6155	1
77.9381	22
78.942	90
79.9442	8
80.9657	152
81.438	1
81.9787	5
82.9769	17
83.905	2
84.6425	1
84.8798	1
84.9828	1
85.9032	3
86.8943	6
87.8436	1
87.9669	1
88.8986	19
89.1849	4
89.274	2
89.4006	2
89.9009	6
90.0927	1
90.4969	1
90.9233	283
91.3635	1
91.5363	1
91.9291	28
92.3749	2
92.4461	1
92.9539	197
93.1917	1
93.2834	1
93.9782	12
94.3856	1
94.9796	94
95.6373	1
95.9767	2
96.3647	1
96.804	1
96.96	3
97.7907	1
97.9113	3
98.6873	1
98.9337	1
99.6953	1
99.9304	3
100.3145	1
100.5622	1
100.9173	9
101.1217	1
101.2254	1
101.5013	1
101.6205	1
101.9125	16
102.1262	1
102.2537	1
102.6241	7
102.9403	68
103.3466	1
103.5987	1
103.9451	29
104.268	2
104.944	416
105.4979	1
105.9643	38
106.2592	1
106.9662	183
107.4256	2
107.9817	13
108.3007	1
108.6288	1
108.9929	62
109.4419	1
109.8315	2
109.9736	1
110.6706	1
110.9671	6
112.2816	1
112.7239	2
112.9194	7
113.0568	2
113.1425	1
113.3754	2
113.5849	1
113.6701	3
113.9782	4
114.8908	179
115.1338	2
115.2987	2
115.6142	5
115.9178	73
116.2553	4
116.9102	191
117.2433	2
117.4256	1
117.6032	2
117.9215	43
118.1143	1
118.2974	1
118.9416	398
119.3102	2
119.4052	1
119.6287	2
119.9594	43
120.1758	2
120.4098	1
120.9551	151
121.2506	2
121.468	1
121.9563	4
122.1641	1
122.3672	1
122.6426	1
122.9729	29
124.0256	2
124.5661	1
124.8058	3
124.9851	3
125.0937	1
125.4214	1
125.8896	10
126.1358	2
126.8808	72
127.2	3
127.8793	232
128.2449	4
128.3674	4
128.895	273
129.1935	2
129.3861	2
129.9131	109
130.2563	1
130.9214	294
131.209	3
131.4297	1
131.9291	96
132.1451	2
132.9373	266
133.2965	1
133.4561	1
133.6335	4
133.9498	23
134.3792	1
134.5132	1
134.6188	2
134.9708	37
135.3749	1
135.9307	5
136.3204	1
136.6774	1
136.964	7
137.6168	1
137.8702	3
137.983	1
138.1795	2
138.3047	1
138.8635	28
139.2711	2
139.4257	1
139.6771	2
139.9348	12
140.2124	5
140.8873	194
141.9086	189
142.193	2
142.9191	344
143.1876	4
143.3222	2
143.9218	121
144.1557	2
144.2386	1
144.9393	393
145.2752	2
145.5462	3
145.9522	27
146.2952	2
146.424	3
146.9629	119
147.2512	1
147.4158	2
147.631	1
147.795	2
147.9733	4
148.6652	1
148.7961	2
149.0073	7
149.2216	1
149.4202	2
149.6766	3
149.908	5
150.9092	16
151.1942	3
151.3612	3
151.8881	71
152.2939	2
152.8948	108
153.2445	2
153.535	1
153.9358	69
154.2121	3
154.9337	228
155.2411	3
155.5996	6
155.9607	146
156.3163	1
156.9552	337
157.2985	3
157.5143	2
157.9606	53
158.4014	3
158.6693	5
158.9922	125
159.4099	1
159.6262	1
160.0037	12
160.2478	1
160.3573	1
160.6337	3
161.0223	12
161.192	2
161.2888	1
161.5003	1
161.8005	1
161.8904	1
162.0608	3
162.3921	1
162.6982	2
162.9353	13
163.1337	2
163.4057	2
163.622	2
163.9417	13
164.0254	6
164.1789	4
164.9241	166
165.2529	2
165.4994	3
165.6461	4
165.9599	63
166.9561	166
167.1951	1
167.3511	2
167.552	2
167.9668	72
168.3594	4
168.9826	230
169.2359	3
169.4917	4
169.9953	86
170.2513	1
170.4044	1
170.9904	179
171.2713	2
171.3985	3
171.6319	2
172.0045	28
172.287	1
172.5389	1
173.0118	84
173.2932	2
173.4453	2
173.6644	1
173.8083	2
174.0286	7
174.3612	1
174.5587	1
175.0137	12
175.3005	2
175.4153	2
175.9075	13
176.1308	1
176.3336	2
176.6175	2
176.9468	12
177.188	2
177.294	2
177.9158	80
178.2256	2
178.3437	3
178.9302	120
179.9529	70
180.2938	3
180.9533	157
181.2271	3
181.4089	2
181.517	4
181.9626	65
182.3416	5
182.4946	2
182.9846	197
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523.2893	1
523.441	1
523.8975	1
524.2465	18
524.4164	8
524.8372	2
525.0635	3
525.1575	3
525.4011	3
525.5898	2
525.8771	1
526.2752	1
526.7384	2
526.9506	4
527.1063	2
527.2131	1
527.3339	1
527.4199	1
527.5736	2
527.7374	2
527.8227	1
528.1436	2
528.3074	1
528.6747	2
528.7902	2
528.948	1
529.0742	2
529.4173	3
529.6859	1
529.845	3
530.0162	2
530.2056	3
530.6253	1
530.6971	1
530.8986	3
531.045	4
531.2477	5
531.5291	2
531.6682	1
531.8763	3
532.1396	3
532.4236	4
532.7292	4
532.9918	4
533.2147	3
533.3316	4
533.4975	5
533.9125	6
534.1382	6
534.3148	5
534.5331	4
535.1597	13
536.0665	57
536.401	24
536.6469	7
536.8221	8
537.2984	8
538.3376	44
538.7675	13
539.264	52
539.612	7
539.8646	9
540.1326	4
540.353	9
540.4981	4
540.8394	5
540.9382	2
541.215	5
541.4582	3
541.6309	4
541.821	4
542.1025	1
542.1966	1
542.8517	6
543.146	6
543.2952	4
543.6231	3
543.906	5
544.0659	7
544.2218	5
544.5981	5
544.8427	3
545.1686	5
545.4482	2
545.7136	6
545.8433	8
546.1424	9
546.7599	7
547.0255	5
547.2828	8
547.4797	3
547.7726	7
548.2285	12
548.5569	12
549.0657	13
550.1364	22
554.3457	999
554.7722	363
555.5333	177
556.173	83
557.0576	44
558.0428	24
558.4324	17
558.8449	13
559.183	10
559.6793	8
559.91	6
560.0817	7
560.3997	5
560.9188	4
561.0107	2
561.1261	5
561.324	3
561.5024	3
561.6513	2
561.9022	2
562.0974	2
562.4771	1
562.8098	2
563.2512	2
563.3807	1

NAME: Spirilloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 596.46
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: CC(C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C)=CC=CC=C(C)C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C
INCHI: InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
INCHIKEY: InChIKey=VAZQBTJCYODOSV-HZUCFJANSA-N
COLLISIONENERGY: 3
FORMULA: C42H60O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000160; CHEMSPIDER 4518330; PUBCHEM 5366506;
Comment: PrecursorMz=596.46, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 595
0.0067	1
25.9393	1
26.9708	1
28.9708	2
37.2527	1
39.9538	1
40.9543	3
41.9846	2
42.9469	4
44.9589	3
45.9872	1
49.9512	2
52.9691	2
53.9762	1
54.9904	6
57.2377	1
58.9873	1
62.9676	1
64.9536	2
65.6793	1
66.9614	3
68.9672	1
71.9799	1
72.9798	440
73.2559	1
73.418	1
73.8108	1
73.9551	2
74.9575	1
75.9539	1
76.9162	3
77.9744	1
78.97	6
79.2563	1
79.9538	1
80.9751	6
82.0047	1
82.9605	1
83.9579	1
84.2132	1
85.0009	2
85.9602	1
88.9433	1
90.9588	10
91.9975	1
92.9865	7
93.956	1
94.99	3
97.967	1
100.0699	1
100.9314	1
101.9316	1
102.488	1
102.9702	1
103.9536	2
104.9874	11
105.9814	2
106.9931	3
107.9215	1
109.0164	1
109.9572	1
110.9746	2
111.9956	1
114.9594	9
115.9716	4
116.1538	1
116.7582	1
116.9668	4
117.5251	1
117.9507	3
118.9856	11
119.7886	1
120.0028	1
121.0072	1
122.9499	1
124.903	1
125.9196	1
126.7884	1
126.9845	2
127.7306	1
127.9269	9
128.0306	2
128.2009	1
128.7732	1
128.9593	5
129.7433	1
129.9624	5
130.9601	6
131.1821	1
131.9578	2
132.9784	3
133.8899	1
133.9615	1
134.9957	3
135.9028	1
136.9362	3
138.9406	1
140.0043	1
140.956	6
141.3749	1
141.9087	7
142.0056	3
142.9321	10
143.6176	1
143.9367	4
144.9636	8
145.2444	1
145.9756	1
146.9666	3
147.8832	1
149.0519	1
150.0185	2
150.6983	1
150.8221	1
151.7334	1
151.8855	3
152.1562	1
152.2856	1
152.8058	1
152.9775	5
153.8276	1
153.9357	2
154.3231	1
154.7234	1
154.9848	7
155.9575	6
156.9647	6
157.4367	1
157.9499	3
158.3717	1
159.0216	2
159.8028	1
160.0187	1
162.9569	2
163.0523	1
163.9925	1
164.1293	1
164.3812	1
164.9768	6
165.3997	1
165.7713	1
165.9714	4
166.9559	3
167.3496	1
168.0077	4
169.0216	6
169.3466	1
169.9677	2
170.0586	2
171.0155	4
172.0254	2
173.0394	2
174.0236	1
175.9156	2
177.0191	1
177.3989	1
177.8955	2
178.0258	2
179.008	3
179.5687	1
179.9615	2
180.8451	2
180.9983	5
182.0098	2
182.8153	1
183.0042	3
183.7253	1
183.9849	3
185.0141	1
185.9453	2
187.0205	1
187.9824	1
189.0067	2
189.9594	1
190.965	3
191.9898	3
192.9925	4
193.8386	1
194.0454	1
194.6721	1
194.7893	1
195.0196	6
195.4397	1
195.9785	2
196.9097	1
197.0554	3
198.0382	2
198.9662	1
199.0616	1
199.9612	1
200.7255	1
201.0279	1
201.3995	1
202.0163	3
202.9776	2
203.5727	1
203.7224	1
203.8721	2
204.3177	1
204.6484	1
205.0173	2
205.7442	1
205.9135	1
206.0383	2
206.9905	4
208.0271	4
209.047	5
211.0284	4
211.8006	1
211.8889	1
211.9933	2
212.8418	1
212.9866	2
215.0136	1
216.0564	2
216.8151	1
217.9851	2
219.0217	1
219.1075	1
219.472	1
220.0657	3
221.0844	2
222.0224	1
223.0384	3
224.078	1
224.8353	2
228.0777	2
228.241	1
231.0768	2
232.0328	1
233.0351	1
233.7502	1
234.1677	1
235.0976	1
236.0572	1
237.0411	1
237.119	1
238.2358	2
239.0485	1
241.1629	1
242.0706	2
242.1479	1
242.9976	1
243.1333	2
244.0902	2
245.0834	2
245.1629	2
245.7032	1
245.8503	1
246.0966	1
246.9384	1
247.1179	2
249.1193	1
249.988	1
252.0718	1
253.8699	1
254.752	1
255.0633	1
255.1381	1
256.1308	1
256.2635	1
256.9994	2
257.9976	1
259.0569	1
259.917	1
260.1906	1
263.1046	2
264.5612	1
265.0929	1
266.0468	1
268.0205	1
268.1771	1
271.0179	2
271.3932	1
272.0714	2
274.0067	1
274.1394	1
275.176	2
276.1724	1
279.1043	1
280.011	1
281.0819	1
281.2104	1
282.1233	1
284.2566	1
284.7674	1
284.9216	1
285.2612	2
287.1176	1
287.9928	1
288.258	1
289.7899	1
291.0606	1
291.1524	1
291.2407	1
291.3318	1
292.1018	1
293.0692	1
293.2066	1
294.765	1
296.1419	1
296.9358	1
297.0732	1
298.0572	1
298.9341	1
301.0699	1
303.8795	1
304.0234	1
304.1688	1
304.2614	1
309.9005	1
310.1345	1
310.8988	1
311.1564	1
312.11	1
312.2785	1
313.2438	1
314.1914	1
314.6963	1
314.9506	1
315.1527	1
317.0989	2
317.5534	1
321.2166	1
324.1439	1
324.7422	1
325.1794	2
325.2782	1
326.0448	1
327.9206	1
328.1476	1
328.2651	1
329.1374	1
330.1524	1
331.9666	2
339.9989	1
340.6782	1
342.146	1
344.0373	1
344.2094	1
346.0331	1
347.1852	1
347.7763	1
350.3971	1
351.1207	1
352.0088	1
354.051	1
355.3202	1
356.142	1
357.237	1
361.5922	1
362.9707	1
363.1606	1
365.1334	1
365.9897	1
366.3388	1
368.4247	1
369.2498	1
370.1583	1
372.3425	1
374.405	2
376.294	1
377.4193	1
379.0406	1
380.2647	2
381.2238	1
383.1576	1
383.2935	1
385.4113	1
386.3057	1
388.2429	1
389.2556	1
390.2929	1
391.2259	1
392.2541	2
392.4255	1
394.8029	1
395.3027	1
396.1348	1
397.2119	1
400.2061	1
404.213	1
408.6049	1
410.2789	1
413.3521	1
415.2886	1
418.605	1
422.1064	1
422.2203	1
424.0035	1
426.1253	2
426.2911	1
426.4029	1
427.3778	1
429.3765	1
430.1105	1
432.6495	1
434.4172	1
435.0882	1
435.2222	1
435.5812	1
436.2652	1
436.3935	1
438.3428	1
439.2859	1
441.0829	1
441.2004	2
442.1264	1
443.631	1
445.2678	1
446.5318	1
448.7954	1
449.494	1
450.0295	1
450.2482	2
450.3918	3
452.252	1
454.3449	1
455.2351	2
457.286	2
460.3702	1
461.2645	1
464.2269	1
472.3409	1
473.9737	1
474.1702	1
477.3008	1
479.2254	1
479.406	1
480.8671	1
481.4828	1
482.3471	1
483.2519	2
483.4861	1
485.189	1
486.3499	1
486.9926	1
487.7481	1
488.1769	1
488.2882	1
488.5803	1
488.6635	1
488.8406	1
491.4937	1
491.7439	1
492.2856	3
496.2503	2
497.0844	1
498.3252	1
502.3067	1
503.3514	1
503.5942	1
504.355	7
504.5913	5
504.8333	1
505.1231	1
506.2916	1
507.9573	2
508.2421	3
508.5724	1
509.2619	1
509.6182	1
510.3757	1
510.9511	1
513.1205	1
521.6827	1
522.2412	1
522.4411	1
522.7377	1
523.4341	17
524.2114	2
525.4932	1
531.4713	1
531.5947	1
534.0621	1
535.3035	1
535.4046	1
536.3059	1
542.3817	1
543.3903	1
545.0804	1
546.0892	1
548.3302	1
549.6615	1
551.2596	1
551.6268	1
552.2529	1
553.3235	1
554.7874	1
556.1835	1
556.2617	1
556.566	2
556.8936	1
558.1763	1
558.3015	1
559.0897	1
559.397	1
560.9106	1
564.0279	1
564.3824	5
564.6459	1
565.1317	2
565.2271	1
565.4891	2
566.3569	5
566.6053	5
570.3159	1
570.6163	1
572.0577	1
573.1057	1
573.3202	2
574.431	1
575.154	1
575.2674	1
576.2844	1
576.3863	1
577.2661	1
577.4373	1
578.0174	1
578.1287	2
578.4711	11
578.7528	4
579.2563	2
579.3423	1
579.4601	2
579.5547	1
579.7411	1
580.2887	1
580.5069	3
580.6182	2
580.897	1
581.077	1
581.2482	1
581.4202	2
581.7229	2
582.8226	1
583.5958	1
584.1652	1
584.8328	1
585.4196	2
586.4625	1
586.7045	2
586.9813	1
587.4258	1
587.6397	1
587.7792	1
587.858	1
588.3024	1
588.6793	2
589.0994	2
589.8733	1
590.123	1
590.222	1
590.4169	1
590.6118	2
590.7721	1
591.071	2
591.2667	1
591.3836	1
591.5778	2
591.868	1
592.0601	1
592.1951	1
592.3879	2
592.5352	2
592.7879	3
593.1092	6
593.3201	2
593.5778	2
593.7446	2
593.8897	2
594.0818	3
594.3771	6
594.6595	6
595.0082	8
596.5276	999
597.374	22
597.8167	7
598.0643	10
598.3727	6
598.5786	7
598.7317	3
599.1246	3
599.4243	3
599.5738	2
599.7825	2
599.9783	2
600.4759	1
600.9627	2
601.1613	1
601.2979	1
601.4987	1
601.7948	1
601.9284	2
602.6941	1

NAME: Tetrahydrospirilloxanthin; FAB-EBEB; MS2; m/z
PRECURSORMZ: 600.49
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(CCCC(C)(C)OC)(=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(CCCC(C)(C)OC)C)C
INCHI: InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
INCHIKEY: InChIKey=LCTIOHZQWXQPIB-VYCPWLLESA-N
COLLISIONENERGY: 3
FORMULA: C42H64O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000161; CHEMSPIDER 4518271; PUBCHEM 5366411;
Comment: PrecursorMz=600.49, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1276
13.9716	1
14.9815	3
22.931	1
25.9609	2
26.9623	13
27.9728	1
28.9749	13
30.9552	1
32.9762	1
36.9459	2
37.9488	3
38.9592	32
39.9666	4
40.9753	70
41.9768	5
42.9722	45
44.9683	14
48.9321	1
49.9502	9
50.9534	24
51.962	7
52.9684	38
53.9815	2
54.9824	143
55.9961	5
56.984	12
57.9789	1
58.9803	12
60.9422	2
61.95	8
62.9527	21
63.9592	3
64.9649	38
65.965	7
66.9766	61
67.9824	4
68.9939	162
69.9687	1
70.9829	6
71.963	3
72.9815	457
73.1846	1
73.4526	1
73.945	8
74.9374	8
75.1165	1
75.9507	5
76.952	138
77.2683	2
77.6435	1
77.9593	29
78.968	139
79.9726	20
80.9838	274
81.2369	1
81.9775	1
82.9903	21
83.1443	1
84.9742	37
85.9437	3
86.9613	6
87.9327	3
88.7001	2
88.9542	14
89.1333	2
89.3124	1
89.9257	4
90.465	1
90.9663	303
91.2279	1
91.3834	1
91.9744	39
92.6156	1
92.9856	257
93.2176	1
93.9916	14
95.008	92
95.635	1
95.9985	1
97.0017	5
97.951	1
98.9921	7
99.9854	1
100.634	1
100.7694	1
100.9694	5
101.2302	1
101.9685	15
102.6229	2
102.9702	49
103.2214	1
103.9776	25
104.2117	1
104.478	1
104.9883	445
105.3801	1
105.6287	1
105.997	40
107.0051	127
107.5882	1
108.0072	6
109.0128	42
109.2174	1
110.0043	2
111.0121	8
111.9527	1
112.4923	1
112.9626	4
113.2324	1
113.3219	1
113.5004	1
113.7622	1
113.9523	4
114.2002	1
114.9571	136
115.326	1
115.9558	56
116.2006	1
116.3786	1
116.9663	151
117.2192	1
117.9688	30
118.4367	1
118.9779	372
119.2019	1
119.5732	1
119.9828	43
120.2051	1
120.3254	1
120.564	1
120.9911	148
121.283	1
121.4352	1
121.9775	6
122.5293	1
123.0004	28
123.974	1
124.9769	5
125.2699	1
125.4978	1
125.9317	6
126.1657	1
126.9334	51
127.2989	2
127.4942	3
127.9377	144
128.2482	1
128.3907	2
128.9434	200
129.3544	1
129.5043	1
129.9503	79
130.2295	1
130.4399	1
130.9553	236
131.2742	1
131.4291	1
131.9583	59
132.2388	1
132.4451	1
132.9704	175
133.3414	1
133.519	1
133.9732	18
134.2643	1
134.6602	1
134.9838	12
135.7554	1
135.9672	2
136.2841	2
136.4782	1
136.9591	4
137.954	3
138.3011	1
138.4787	1
138.9328	15
139.3533	1
139.4834	1
139.9287	5
140.157	3
140.5017	3
140.9409	127
141.1469	3
141.4341	2
141.9456	122
142.227	1
142.956	257
143.2598	2
143.3637	1
143.511	2
143.6616	1
143.9649	86
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580.2761	3
581.0511	4
581.3235	3
581.601	4
581.9646	4
582.4753	11
582.7709	7
583.136	4
583.4838	6
583.846	7
584.4575	19
584.8886	6
585.4537	36
586.4478	11
586.9275	5
587.7949	5
588.3057	6
588.8456	8
589.292	6
589.6239	6
590.5946	7
591.4362	10
591.7948	6
592.6785	8
593.2587	9
593.8998	10
600.4233	999
601.5176	204
602.0864	109
602.9271	50
603.8235	26
604.5193	13
605.3187	8
605.5927	6
606.3153	4
607.0648	3
607.3286	4
607.5598	3
607.8635	3
608.0832	2
608.2615	2
608.4797	1
608.6406	2
609.1589	2
609.2756	1
609.6939	2
610.1506	1
610.7262	1
610.9321	1
611.1097	1
611.6223	1
611.7498	1

NAME: beta,beta-Carotene-2,2'-diol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 568.43
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(O)(C1)C(C(C=CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C2C)C(C(O)CC2)(C)C)C)C)=C(C1)C)(C)C
INCHI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37-38,41-42H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
INCHIKEY: InChIKey=YNQCUMWYQVISHF-RIRRTMASNA-N
COLLISIONENERGY: 3
FORMULA: C40H56O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000162; CHEMSPIDER 9413485; PUBCHEM 11238442;
Comment: PrecursorMz=568.43, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 988
22.8119	2
25.9735	1
26.9762	3
29.9973	1
36.9663	1
38.9719	3
40.9917	3
41.9413	1
42.9752	2
43.025	1
50.9689	1
53.0068	1
54.9984	2
56.9996	1
61.4631	1
62.9707	1
64.9856	1
66.9887	2
69.0047	3
70.9013	1
76.5214	1
76.6546	1
76.9427	7
77.9669	1
78.5006	1
78.702	1
78.9643	9
79.9511	1
80.7434	1
80.9902	8
81.3893	1
82.9873	2
86.9426	1
88.6213	1
88.9664	2
89.4249	1
89.6821	1
90.3242	1
90.9413	19
91.9279	2
92.9513	16
93.9903	1
94.6584	1
94.7887	1
95.008	9
96.809	1
96.9748	2
98.002	1
98.1253	1
98.9797	1
100.7305	1
100.9469	1
101.6016	1
101.9488	4
102.765	2
102.9668	5
103.978	4
104.67	2
104.9712	51
105.7241	1
105.866	2
106.0253	2
106.2003	1
106.63	1
106.9863	25
107.4773	1
108.003	1
109.0065	10
110.0072	1
110.5714	1
112.9408	1
113.4939	1
113.7586	1
113.8976	3
113.9593	2
114.5856	2
114.9295	18
115.9227	9
116.3419	1
116.9224	20
117.6078	1
117.8413	2
117.9685	4
118.4295	1
118.9573	55
119.1798	1
119.3129	1
119.6409	1
119.9791	7
120.1404	1
120.9739	22
121.2193	1
121.956	2
122.6852	1
122.9745	6
123.9031	1
125.047	1
125.1633	1
125.9225	2
126.6439	1
126.9277	8
127.0405	1
127.1501	1
127.6026	4
127.9208	24
128.2486	1
128.5073	2
128.9189	33
129.3262	1
129.6887	1
129.9292	10
130.9375	37
131.4818	1
131.9432	7
132.6313	2
132.9643	36
133.3019	1
133.473	1
133.933	3
134.386	1
134.9693	13
135.1888	1
135.9629	2
136.8875	2
137.0121	3
137.8242	1
137.9787	2
138.1645	1
138.9171	4
139.3815	1
139.6977	1
139.9059	2
140.2334	1
140.886	20
141.1688	1
141.322	1
141.4654	1
141.5599	1
141.9212	26
142.4529	1
142.9458	47
143.1717	1
143.6538	2
143.942	11
144.9464	50
145.3946	1
145.5792	1
145.9668	7
146.9601	14
147.5876	1
147.9602	3
148.8188	2
149.0027	2
149.991	1
150.7788	1
150.9459	3
151.1664	1
151.3052	2
151.5317	1
151.6265	1
151.9274	12
152.1006	1
152.4689	1
152.6922	2
152.9453	20
153.6284	1
153.9503	9
154.3812	1
154.5858	4
154.7291	2
154.9661	35
155.546	2
155.9709	15
156.5963	2
156.9832	43
157.2921	1
157.5072	1
157.6084	1
158.0036	7
158.1552	1
159.0037	30
159.3549	1
159.5803	1
159.9821	3
160.0835	1
160.2381	2
160.5804	1
160.9944	6
161.9916	2
162.1165	1
162.765	1
162.9604	1
163.0548	2
163.6432	2
163.908	2
164.0051	1
164.1954	1
164.9447	22
165.2444	1
165.5813	1
165.983	7
166.5948	2
166.9968	23
167.6124	1
167.7349	2
168.0149	8
168.1646	1
168.4879	1
168.5844	2
169.0077	37
169.3818	1
169.4704	1
169.6775	1
170.0078	11
170.2597	1
170.3636	1
170.7101	1
171.0167	29
171.9957	6
172.725	3
173.0334	20
173.9596	3
174.7794	1
175.0562	15
175.779	1
176.0726	2
176.8817	2
177.0349	1
177.1789	1
177.3168	2
177.5632	1
177.9617	14
178.318	1
178.57	2
178.9788	19
179.5197	1
179.7598	4
179.9805	8
180.1682	1
180.2883	1
180.9774	31
181.9643	11
182.9994	20
183.2192	1
183.48	1
183.6675	1
183.8551	1
184.0191	2
184.5202	1
184.6836	2
184.7865	1
185.026	12
185.7575	1
186.0154	2
186.3715	1
186.6773	1
187.0289	5
187.1858	1
187.7768	1
187.9796	2
188.072	1
188.5985	1
188.7468	1
188.9815	5
189.5245	1
189.8517	2
189.9961	6
190.1985	1
190.9593	9
191.7292	1
191.9845	8
192.1656	1
192.6447	2
192.9772	19
193.2381	1
194.0043	12
194.4054	1
194.6171	1
194.7145	1
195.0069	22
195.3263	1
195.7284	1
195.9931	10
196.3608	1
196.545	1
196.7204	1
197.013	25
197.978	4
198.4308	1
198.5555	1
199.0302	12
199.3198	1
199.7261	1
199.9669	2
200.104	1
200.7942	1
201.0108	5
201.2029	1
201.558	2
201.9336	5
202.5089	1
202.7494	1
203.0049	7
203.3026	1
203.7838	2
203.9803	4
204.7351	1
204.9834	9
205.3453	1
205.9584	7
206.9883	13
207.2437	1
207.7238	1
207.9765	4
208.6306	1
209.015	11
209.1976	1
210.0362	2
210.7993	2
211.0477	9
212.0432	1
212.8952	2
213.0481	2
213.2748	1
213.9968	1
215.0272	7
216.0143	3
216.7405	2
217.0264	10
217.166	2
217.8426	1
218.0336	4
218.2026	1
218.7789	1
219.0233	5
219.4451	1
219.8327	1
220.0293	3
220.7246	1
221.0645	11
221.6806	1
221.8334	1
222.0514	4
223.0497	15
223.5291	1
224.0834	3
225.1025	8
225.5219	1
226.0087	4
226.6652	1
227.1034	3
228.0192	3
228.301	1
228.6492	1
229.0084	6
229.3278	1
229.842	1
229.975	2
230.1183	4
231.0017	7
231.6569	1
231.8278	1
232.0158	2
232.6822	1
233.0495	8
234.0403	3
234.1605	1
234.6811	1
235.0699	8
236.0883	4
236.3948	1
236.722	1
236.9956	3
237.1194	3
237.7946	1
237.884	1
238.1082	1
238.7046	2
239.0073	4
239.1119	2
239.2261	1
239.4208	1
240.1159	3
240.3885	1
240.9193	4
241.3943	1
241.5224	1
242.0486	2
242.7911	1
243.0343	2
243.826	2
244.0383	4
244.1176	1
244.7359	1
244.8607	2
245.0854	7
245.3819	1
245.8074	1
245.9288	2
246.1274	2
246.7295	2
247.0786	7
248.0798	2
248.7266	1
249.0545	6
249.1429	2
249.5903	1
250.0156	2
250.1848	3
251.0372	4
251.5615	1
251.8041	1
252.0701	2
252.4972	1
253.0978	3
253.2389	1
253.9178	1
254.157	3
254.5159	1
254.6189	1
254.9052	2
255.0214	4
255.112	2
255.7815	1
256.0596	4
256.7321	1
257.0269	4
257.1161	3
258.108	2
258.29	1
259.0274	4
259.1506	3
260.0966	2
260.8669	1
261.0769	8
262.0782	2
262.3929	1
262.7283	1
263.0694	5
264.1198	2
264.5907	1
265.1178	2
265.3703	1
265.7339	1
265.9538	1
266.1231	1
266.5672	1
267.0155	2
267.1272	1
268.0442	3
268.1559	1
268.7128	1
269.1127	4
270.01	3
270.1364	2
271.0882	2
272.0659	1
273.1182	4
273.9229	1
274.0651	2
274.8643	1
275.1211	4
275.981	1
277.0529	4
278.1333	1
278.5799	1
278.9106	1
279.0842	3
279.2558	2
279.6705	1
279.8616	1
280.086	2
280.8657	2
281.1041	2
281.3293	1
282.0598	2
282.3233	1
282.7885	1
282.8719	1
283.1278	4
283.666	1
284.0952	2
284.2426	1
284.9006	1
285.1358	5
285.9248	1
286.0528	3
287.158	5
287.2505	1
287.6285	1
287.946	1
288.1736	1
288.6049	1
289.0813	2
289.1787	1
289.7296	1
290.1289	1
290.3411	1
290.9819	2
291.1496	2
291.9784	1
293.0141	1
293.1415	1
294.2506	1
294.9464	1
295.0933	2
295.2068	1
295.9361	1
296.0364	1
296.1869	1
296.3652	1
296.4941	1
297.0062	2
297.1546	2
298.0257	2
298.1658	2
298.9973	3
299.1172	1
300.0995	2
301.1176	3
301.974	1
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303.1516	1
304.023	1
305.021	2
305.696	1
306.2608	1
306.5316	1
306.739	1
307.0009	2
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309.1302	2
310.0964	1
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311.023	2
312.0133	1
312.2055	1
313.0583	3
313.9148	1
315.0791	1
316.6403	1
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320.054	1
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324.0778	1
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325.1392	2
325.2135	1
326.1427	2
327.0692	2
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327.4169	1
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328.2455	1
328.3661	1
329.2354	2
330.0657	1
330.5019	1
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332.2654	1
333.1416	1
334.086	2
334.2809	1
334.5719	1
335.0993	2
335.2508	2
335.8406	1
336.0938	2
336.2642	3
337.1494	1
338.0152	2
338.1022	1
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341.0511	1
341.3164	1
342.2179	1
343.0766	2
343.2107	1
344.0239	1
344.2009	1
344.545	1
345.0339	1
345.1905	1
345.3219	1
345.671	1
345.8691	1
346.0173	1
346.9594	2
347.1934	2
347.9172	1
348.0753	3
349.0676	2
349.2391	2
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352.0033	1
352.1341	1
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352.8725	2
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362.1535	2
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384.354	2
385.0952	1
385.3992	1
388.1124	1
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391.1258	1
391.2209	1
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398.089	1
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410.2226	1
410.3698	2
410.9101	1
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415.0604	2
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415.4565	1
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417.3328	1
420.1953	1
420.3976	1
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430.3274	1
431.2098	1
435.2166	1
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476.2751	57
476.7012	1
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482.3021	1
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487.8401	1
488.0906	2
488.3665	3
489.044	2
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491.5263	1
492.0663	1
492.72	1
493.2276	1
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495.3992	1
496.1293	2
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497.6785	1
498.3805	1
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522.3523	2
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530.2889	1
530.6157	1
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531.894	2
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532.4997	1
533.1414	1
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534.7947	1
535.3398	2
536.2308	2
536.3805	1
536.4871	1
536.9658	1
537.0972	1
537.3591	1
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538.3533	1
538.438	1
538.9543	1
539.3024	1
539.3991	1
539.5566	1
539.8214	1
540.2437	1
540.4005	1
541.0778	1
541.3963	1
541.6943	1
541.8356	1
542.0651	2
542.2572	2
542.4825	1
542.9042	1
542.9692	1
543.1867	3
543.4078	1
543.7369	1
543.9813	3
544.0894	1
544.1798	1
544.3437	1
544.5697	1
545.1906	1
545.3538	2
545.6808	1
545.8158	3
546.1111	2
546.4332	3
546.679	1
546.8776	3
547.3707	2
547.731	2
547.8602	2
548.1188	2
548.4487	4
548.6339	4
548.8211	2
549.1249	5
549.3588	4
549.558	3
550.1967	29
550.5903	4
550.7585	4
550.9238	4
551.1238	3
551.3245	2
551.4375	1
551.6417	4
552.4034	6
552.6501	3
553.2813	15
553.5823	8
553.7105	1
553.9897	2
554.2864	1
554.4274	2
554.7594	1
555.0103	5
555.3712	1
555.613	2
555.7188	1
555.9028	1
556.0895	2
556.275	2
556.3864	1
556.5421	2
556.6733	1
556.9891	1
557.1978	2
557.3874	2
557.4889	1
557.6235	2
557.8273	1
558.0529	2
558.2017	1
558.3758	2
558.5542	2
558.7466	2
558.8961	1
559.2148	2
559.4736	2
559.6526	2
559.8804	2
560.2145	3
560.4332	3
560.5537	1
560.9077	3
561.3089	5
561.6036	4
561.83	4
562.0852	5
562.545	4
562.9512	4
563.5992	6
564.1084	10
564.5075	12
564.7628	11
565.5844	20
568.3415	999
568.9149	121
569.5992	53
570.6396	32
571.0981	21
571.3775	13
571.8304	12
572.2361	9
572.6241	7
572.9197	6
573.3825	6
573.6986	5
573.9208	4
574.1409	4
574.3286	1
574.517	2
574.6624	2

NAME: gamma-Carotene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 536.44
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CC(=C(C)1)C(C)(C)CCC1)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C
INCHI: InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
INCHIKEY: InChIKey=HRQKOYFGHJYEFS-BXOLYSJBSA-N
COLLISIONENERGY: 3
FORMULA: C40H56
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000163; CHEBI 27740; CHEMSPIDER 4444349; KEGG C05435; PUBCHEM 5280791;
Comment: PrecursorMz=536.44, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1082
13.9551	1
14.9686	1
25.9406	2
26.9514	4
28.9488	5
36.9381	2
37.924	2
38.9435	5
39.9567	1
40.9553	9
42.9275	1
42.9905	1
47.8852	1
48.9347	1
49.9328	1
50.9436	1
51.9396	1
52.943	3
54.9682	9
59.9952	1
61.8697	1
61.9749	1
62.9287	2
64.782	1
64.9537	5
66.9678	5
68.5265	1
68.9764	44
69.9642	1
73.8804	1
74.9055	2
75.8932	2
76.619	2
76.924	15
77.9197	3
78.0083	1
78.7813	1
78.9472	17
79.9581	3
80.9618	25
82.4116	1
82.97	4
85.0275	1
85.9188	1
86.9594	1
87.8209	1
88.9004	3
88.9983	1
90.0235	1
90.4414	1
90.9202	65
91.0861	2
91.9281	6
92.2869	1
92.451	1
92.9495	50
93.9526	3
94.4664	1
94.9652	37
96.9882	2
98.2976	1
100.9443	3
101.4121	1
101.9106	5
102.471	1
102.5727	1
102.909	13
103.2192	1
103.9432	6
104.0698	1
104.3038	1
104.3906	1
104.5109	1
104.9446	129
105.7212	1
105.9606	8
106.1372	1
106.4513	1
106.9636	63
107.1353	1
107.4822	1
107.8388	1
107.9878	3
108.9552	16
110.9142	1
111.0029	2
112.6578	1
113.0844	1
113.2992	1
113.412	1
113.5349	1
113.6561	1
113.8794	2
114.3787	1
114.8855	54
115.3283	1
115.8864	14
116.1242	1
116.2732	1
116.8965	47
117.1168	1
117.7504	3
117.9481	14
118.2984	1
118.5998	2
118.9342	124
119.2916	1
119.718	2
119.9432	8
120.1788	1
120.418	1
120.5223	1
120.6111	1
120.9572	38
121.9876	2
122.1432	1
122.7685	2
122.9676	16
124.1163	1
124.6641	1
124.8788	1
125.4561	1
125.8098	3
125.9771	1
126.2712	1
126.4059	1
126.9076	17
127.0757	2
127.2619	1
127.8651	71
128.4427	1
128.885	83
129.5373	1
129.897	37
130.2435	1
130.9132	91
131.3397	1
131.908	20
132.1647	1
132.3892	2
132.9369	97
133.1678	1
133.9433	4
134.9581	15
135.9503	2
136.9899	8
137.4098	1
137.5757	1
137.8849	2
138.874	9
139.0935	1
139.5897	1
139.9622	4
140.0825	3
140.1752	2
140.3557	2
140.8753	55
141.1001	1
141.4425	1
141.8931	58
142.3144	1
142.4928	1
142.9046	93
143.1644	1
143.4236	1
143.6964	2
143.933	35
144.1271	1
144.4803	2
144.9335	114
145.4245	1
145.5893	1
145.9355	10
146.9552	27
147.2172	1
147.5874	2
147.9133	2
148.0246	2
148.4323	1
148.5944	1
148.7175	1
148.8079	1
149.0028	5
149.7075	1
150.6649	1
150.9191	5
151.2589	1
151.6001	3
151.9109	18
152.2585	2
152.8875	34
153.9084	15
154.0819	1
154.4966	1
154.9277	65
155.1586	1
155.3863	1
155.941	44
156.4741	2
156.9564	105
157.3066	2
157.5124	2
157.9732	12
158.5402	1
158.9752	50
159.2842	1
159.7856	1
160.0061	4
161.0054	11
161.2767	1
161.5262	1
161.6225	1
161.8952	1
162.0548	2
162.5929	1
162.7137	1
162.9566	5
163.1138	2
163.2879	1
163.6104	1
163.908	4
164.0702	1
164.2275	2
164.4362	1
164.697	6
164.9518	60
165.5744	1
165.6757	3
165.9671	17
166.1767	1
166.3287	1
166.5314	1
166.7173	5
166.962	44
167.2299	1
167.4183	1
167.9424	15
168.1967	1
168.5081	1
168.9656	67
169.2195	1
169.5066	1
169.696	2
169.9788	25
170.2893	1
170.5127	1
170.9795	57
171.3091	2
171.5307	2
171.9992	12
172.4112	1
172.5708	1
172.9943	35
173.9562	4
174.0801	2
174.3883	1
175.008	16
175.2705	1
175.7508	1
175.968	4
176.1173	1
176.6211	1
176.7182	3
177.0092	7
177.2222	1
177.4939	2
177.9074	34
178.2611	1
178.3481	1
178.6086	3
178.9391	53
179.3208	1
179.731	2
179.9627	23
180.2708	2
180.4027	1
180.6774	4
180.9585	48
181.1688	1
181.3407	1
181.9593	21
182.3309	1
182.5535	1
182.9651	63
183.2004	2
183.6976	1
183.9861	11
184.2639	1
184.6304	2
184.9925	31
185.5168	1
185.9899	6
186.3042	1
186.4651	1
186.7617	1
187.012	12
187.4158	1
187.7202	1
188.0607	2
188.3125	1
188.5143	1
188.9184	10
189.0263	5
189.461	1
189.9066	9
190.1206	2
190.2235	1
190.6343	2
190.9424	18
191.3401	1
191.9495	20
192.1364	1
192.6469	6
192.954	34
193.3406	1
193.4596	1
193.9437	19
194.953	43
195.9775	17
196.2877	1
196.3865	1
196.6604	5
196.9962	56
197.253	1
197.4729	1
197.9733	11
198.3342	1
198.5242	1
199.0274	16
199.1914	3
199.2743	1
199.377	1
199.7809	1
199.9685	4
200.1517	1
200.6393	1
201.0058	12
201.2823	1
201.9178	12
202.409	1
202.5387	1
202.9765	16
203.3964	1
203.4891	1
203.663	2
203.7876	2
203.9858	8
204.2672	1
204.9272	18
205.2727	1
205.5363	1
205.983	19
206.3439	1
206.6314	1
206.9867	35
207.4317	1
207.702	3
208.0005	16
208.2228	1
208.5015	1
209.0038	41
209.2083	2
209.5211	1
209.6531	2
209.998	12
210.25	1
210.4392	1
210.8092	3
211.0267	22
211.7054	1
212.0198	3
212.1469	1
212.7175	2
213.0307	8
213.7672	1
213.8988	2
214.0633	2
214.3819	1
214.9523	12
215.1322	2
215.5911	1
215.6958	1
215.8302	1
216.005	8
216.5225	1
216.6794	2
216.9996	17
217.2047	1
217.5977	1
217.9631	10
218.1779	1
218.3066	1
218.9919	13
219.427	1
219.6987	2
219.803	1
220.009	6
220.1732	2
220.5422	1
221.0084	25
221.757	1
222.0508	9
222.3272	1
222.7822	1
223.0575	22
223.4223	1
223.648	1
223.8066	1
223.9994	4
224.1593	2
224.4432	1
224.5963	1
225.0825	9
225.6132	1
225.8114	2
225.9587	4
226.0906	5
226.4439	1
226.6891	2
227.0438	8
227.6959	1
227.9631	6
228.0784	5
228.781	4
228.9846	10
229.6662	1
229.9735	5
230.4865	1
230.9964	13
231.4844	1
231.6804	1
231.8151	2
232.0654	8
232.4652	1
233.0006	19
233.3322	1
233.5367	1
233.6496	2
233.8696	2
234.0426	5
235.0333	14
235.389	2
235.6641	1
235.757	1
236.0612	5
236.2252	2
236.4765	1
237.0488	14
237.7568	2
238.0347	4
238.1827	1
238.4354	1
238.5207	1
238.6273	1
238.7592	1
239.0578	6
239.714	2
239.8188	1
239.9746	1
240.1252	1
240.6905	2
240.8218	2
241.0469	7
241.3153	2
242.0393	3
242.3939	1
243.0411	11
243.19	2
243.6354	2
243.906	3
244.0296	3
244.3204	1
244.6772	1
245.0386	7
245.5555	1
245.7077	1
246.0472	6
246.4327	1
247.0392	13
247.5325	1
247.9441	3
248.0763	4
248.8194	1
249.08	10
249.652	1
249.8939	2
250.0632	4
250.1728	2
251.0571	7
251.3205	1
251.6988	1
252.0084	3
252.1563	4
252.7042	1
253.0878	10
253.4092	1
253.7553	1
254.0858	2
254.6333	1
254.758	1
255.0152	7
255.1724	6
255.7194	1
255.9787	3
256.082	1
257.0308	5
258.024	3
258.775	1
259.0553	8
259.8624	1
260.0849	2
260.1733	1
260.6841	1
261.0601	9
261.6288	1
261.9901	2
262.1131	4
262.4255	1
262.6188	2
262.7021	1
263.0713	11
263.1637	4
263.4853	1
263.7061	1
264.1111	3
265.0607	7
265.9037	1
266.1604	3
266.3239	1
266.6002	1
266.782	1
266.8912	1
267.1025	8
267.2527	2
267.5011	2
268.0786	3
268.5592	1
269.1167	8
269.699	1
270.0035	2
270.1902	2
270.8482	1
271.0818	4
271.3474	1
271.4086	1
271.9482	1
272.0973	3
272.6703	1
273.0388	6
273.6686	2
274.09	2
274.3232	1
274.7746	1
274.8574	1
275.045	9
275.174	3
275.9807	3
276.1143	4
276.603	1
277.0652	5
277.1714	2
277.554	1
278.1206	2
278.4068	1
278.5268	1
278.7309	1
279.0276	3
279.1496	2
279.9713	2
280.0894	3
280.6739	1
280.9773	3
281.2069	6
281.6807	1
282.0663	2
282.2079	1
282.6339	1
282.7708	1
283.0863	3
284.0787	1
284.5861	1
284.7915	1
285.0276	3
286.0948	1
286.2932	1
286.8471	3
287.0657	5
287.5995	1
287.8847	1
288.0622	2
288.2097	1
289.0616	4
289.2588	1
289.8124	1
289.909	1
290.052	1
290.3263	1
290.7227	2
290.9147	1
291.0753	6
291.2229	1
291.2856	1
291.8193	1
292.0544	1
292.155	1
292.7365	2
292.939	2
293.1154	4
293.2056	1
293.9113	1
294.1603	1
294.9655	2
295.0583	2
295.1884	1
296.0664	1
296.4685	1
296.6045	2
296.7261	1
296.9046	1
297.0871	2
297.2192	1
298.0157	1
298.1544	1
299.0061	3
299.148	3
300.047	1
300.1818	1
300.7517	1
301.0934	4
301.9737	3
302.1131	2
303.0401	5
303.5567	2
303.8304	2
304.0105	1
304.2502	1
304.7099	1
305.0655	2
305.5286	1
305.9603	1
307.1121	2
307.23	1
309.12	3
309.8726	1
311.077	2
311.4901	1
312.0049	1
312.6844	2
312.8818	1
313.0746	2
313.1842	1
313.8749	1
314.0797	3
315.1248	4
315.2141	2
316.1224	1
316.3291	1
316.4203	1
316.5713	1
316.9776	4
317.1168	5
317.4095	1
318.0851	1
318.219	1
318.6031	1
318.7633	1
319.1409	6
320.1457	2
321.0895	2
321.7037	1
321.9875	1
322.113	2
322.2043	1
323.0585	2
324.6573	1
325.0047	2
326.2152	1
326.6048	1
326.8827	1
327.2236	1
327.4812	1
327.7965	1
328.0725	1
328.2236	2
328.8926	1
329.0878	2
330.2097	1
330.3937	1
330.5824	1
331.1411	6
332.0274	2
332.2003	2
332.7112	1
332.8901	1
333.1709	4
333.501	1
334.1015	1
334.2863	2
335.0598	2
335.2552	2
337.2105	1
337.9778	1
338.1976	1
338.7854	1
339.1086	1
339.1921	1
340.0663	1
341.1098	2
341.2369	1
342.2628	1
342.5367	1
342.8463	1
343.1051	3
343.3382	1
343.5753	1
344.1207	2
344.3328	1
345.1622	5
345.8322	1
346.0273	1
346.1966	5
346.3126	3
346.4246	2
347.1046	1
347.2944	2
348.1123	1
348.2889	2
349.1333	1
351.205	1
352.1716	1
352.5473	1
353.1193	1
353.2947	1
353.4109	1
355.1656	1
355.2694	2
356.1406	1
357.2249	2
357.6784	1
358.9811	1
359.2637	3
360.2512	4
360.9001	1
361.1177	1
361.3301	2
361.58	1
364.2034	1
365.0707	1
366.0543	1
366.1557	1
366.876	1
367.1275	1
367.8605	1
368.2339	1
369.0611	1
369.2949	2
370.2375	1
371.1308	1
371.3614	1
371.9615	1
373.2254	1
373.4026	1
373.9074	1
374.1658	1
375.3317	1
375.9276	1
376.1899	1
377.0694	1
377.9845	2
378.1902	2
378.9768	1
379.1892	1
380.1613	1
381.144	1
381.229	1
382.1829	1
382.3979	1
382.735	1
383.0589	2
383.2153	4
384.0294	1
384.1733	3
384.2861	2
384.4464	1
385.0363	1
385.229	3
385.6653	1
385.8474	1
386.085	2
386.1912	2
386.7595	1
387.2023	2
387.7891	1
388.0908	1
388.2386	1
388.335	2
389.2803	2
391.0716	1
391.1964	3
391.2868	2
391.4163	2
391.7286	1
392.2444	1
393.5639	1
394.0923	1
395.1598	1
396.1158	2
396.8411	1
396.9736	1
397.2592	1
397.7379	1
398.0531	1
398.2417	3
399.2369	7
399.4335	1
399.6017	1
399.7138	1
400.2546	3
400.3569	1
400.8701	1
401.0356	2
401.2191	1
402.297	1
404.3233	1
405.6623	1
405.9197	1
406.1619	1
407.0655	1
407.317	1
407.7005	1
408.1256	1
408.6227	2
409.2023	1
410.1675	2
410.674	1
410.8734	1
410.9903	1
411.1745	2
411.3706	2
412.1439	2
412.2771	2
413.0071	2
413.3058	2
414.2252	1
415.1043	1
416.2765	1
416.8787	1
418.1592	1
419.2512	1
421.3358	1
421.4262	1
422.2386	2
422.4142	1
423.0557	1
423.2782	1
424.2868	1
424.403	3
424.6301	1
425.1318	2
426.1874	1
426.3235	1
426.404	1
426.6179	1
426.7394	1
427.1257	1
428.9548	1
429.0796	1
429.8569	1
430.2327	2
430.378	2
431.0293	1
434.9758	1
435.1463	1
435.2956	1
435.7172	1
436.3376	1
436.633	1
436.9211	1
437.2066	2
437.3983	2
438.3764	1
438.9699	2
439.1906	1
439.8536	1
440.0558	1
441.9703	1
442.1798	3
442.3101	3
442.4278	1
443.0413	1
443.2516	1
443.4539	2
443.6773	2
443.8942	2
444.3247	51
444.7624	1
445.3119	1
445.6681	1
445.9524	2
447.6721	1
448.7599	1
449.0977	1
449.6579	1
450.1145	1
450.1989	1
450.3138	2
450.5038	2
450.6371	1
450.7908	1
450.9564	2
451.2118	3
451.3491	2
451.7806	2
451.9126	1
452.0499	3
452.1099	1
452.3607	4
452.5356	1
452.7362	1
453.1625	1
453.3486	3
454.274	2
454.4383	1
456.5849	1
457.3243	6
457.5388	2
459.3756	1
460.261	1
461.0568	1
461.9007	1
464.4435	2
464.6938	1
465.2249	3
465.3808	1
465.6067	1
465.9284	2
466.3148	8
466.5031	3
466.9107	2
467.3018	44
467.6281	2
467.753	1
468.2208	3
468.3397	2
468.4606	1
468.561	1
469.5072	1
469.8151	1
470.053	2
470.468	2
470.5433	1
470.9464	1
474.0513	1
474.2144	1
475.4424	1
479.025	1
479.1591	1
480.0663	1
480.2903	3
480.4899	1
480.741	1
481.1923	4
481.411	3
481.5617	1
482.2298	1
483.0546	1
489.0004	1
489.6364	1
489.8685	1
490.2367	1
491.2199	3
492.3196	1
493.0927	1
493.2745	2
493.3817	1
494.1858	1
494.4404	2
494.7837	1
495.877	1
497.186	1
498.5719	1
501.1425	1
502.3769	1
504.614	1
505.1032	1
505.9826	1
506.2546	6
506.4652	3
506.6224	1
507.5732	1
508.8172	1
509.7635	1
510.8795	2
511.1873	2
511.5135	1
512.1686	1
512.4137	2
512.7941	1
513.3641	1
513.7974	1
514.1534	1
514.7908	1
515.0458	1
515.1753	2
515.4329	4
515.602	2
515.8577	2
516.0037	8
516.2243	3
516.3484	1
516.472	1
516.7548	3
517.0633	3
517.5508	1
517.6929	2
517.8679	4
518.0826	4
518.3819	5
518.4632	3
518.5729	2
518.8444	3
519.0697	4
519.4179	4
519.774	3
519.9095	1
520.0621	3
520.4328	6
521.2627	27
521.4583	14
521.7616	4
521.9367	2
522.1653	1
522.4033	1
522.8308	4
523.0489	3
523.2993	7
523.5498	2
523.7401	3
523.8743	3
523.9866	3
524.1486	3
524.2655	2
524.4525	3
524.6674	2
524.9291	1
525.0507	1
525.2648	3
525.4194	1
525.551	3
525.736	6
525.9687	4
526.237	4
526.3824	2
526.5034	3
526.7189	2
526.8597	1
527.1584	3
527.3746	3
527.5444	1
527.8789	3
528.0818	4
528.2305	2
528.417	3
528.6437	4
528.8956	6
529.1454	4
529.4627	4
529.7278	4
529.8706	3
530.1906	4
530.5456	7
530.9171	5
531.7673	11
532.7101	17
536.4249	999
537.0551	176
537.6226	90
538.3586	40
539.0616	24
539.8196	15
540.439	9
540.8823	8

NAME: zeta-Carotene; FAB-EBEB; MS2; m/z
PRECURSORMZ: 540.47
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(C)=CCCC(C)=CCCC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(C)CCC=C(C)C)C)C)C)C
INCHI: InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
INCHIKEY: InChIKey=BIWLELKAFXRPDE-WTXAYMOSSA-N
COLLISIONENERGY: 3
FORMULA: C40H60
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000164; CHEBI 28068; CHEMSPIDER 4444346; KEGG C05430; PUBCHEM 5280788;
Comment: PrecursorMz=540.47, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 785
12.9608	1
13.9745	1
14.9705	1
24.9452	1
25.9388	2
26.9425	7
27.9432	2
28.956	8
36.9075	1
37.909	2
37.9755	1
38.9311	8
39.9224	1
40.9525	15
42.9778	4
48.811	1
49.9585	1
50.9377	2
51.9704	1
52.949	2
54.9726	8
58.4843	1
61.7565	1
61.9501	1
62.9229	2
63.9265	1
64.1906	1
64.9218	3
66.9556	6
68.5415	1
68.9702	109
70.9752	1
72.4872	1
73.771	1
74.7034	1
74.9396	1
75.8919	1
76.9243	15
77.8046	1
77.9393	3
78.6487	1
78.9367	18
79.6164	1
79.7089	1
79.9441	2
80.5492	1
80.7352	1
80.9633	60
81.9601	1
82.9567	5
87.9512	1
88.6815	1
88.8651	2
89.5872	1
89.9524	2
90.323	1
90.9151	54
91.9253	4
92.3872	1
92.9473	45
93.2361	1
93.9642	2
94.5606	1
94.9705	45
99.9023	1
100.8824	1
101.7854	1
101.9422	3
102.1671	1
102.8997	14
103.3808	1
103.6961	2
103.7859	1
103.9539	6
104.1514	1
104.9436	109
105.1285	1
105.1897	1
105.7425	1
105.9654	11
106.6463	2
106.9609	57
107.1547	2
107.7467	1
107.8406	1
107.9721	3
108.9792	21
109.1583	1
112.7231	1
112.8777	2
113.1906	1
113.5251	1
113.8925	2
114.0736	2
114.8862	36
115.8908	11
116.0987	3
116.5446	1
116.9065	47
117.3684	1
117.6337	1
117.9212	8
118.4102	1
118.9331	99
119.1473	1
119.9399	29
120.4489	1
120.6798	1
120.9625	51
121.1568	2
121.9846	2
122.9599	8
123.9128	1
124.8863	1
125.4028	1
125.8452	3
126.6131	1
126.8803	17
127.1792	2
127.298	2
127.8634	50
128.2209	1
128.5409	1
128.8926	64
129.1351	1
129.6098	1
129.9066	26
130.914	90
131.1338	1
131.9175	39
132.1401	1
132.392	1
132.9333	139
133.3748	1
133.5753	1
133.7299	2
133.9605	9
134.9597	16
136.0605	1
136.1965	1
136.3093	1
136.7245	1
136.9539	13
137.0834	2
137.8832	1
138.8436	3
139.779	1
139.9439	1
140.115	1
140.2812	1
140.865	37
141.1342	1
141.239	1
141.3431	2
141.8886	31
142.9072	72
143.2967	1
143.4109	1
143.8952	24
144.9311	140
145.1327	1
145.241	2
145.6778	1
145.9476	21
146.1915	2
146.7272	1
146.9589	28
147.2241	1
147.9314	1
148.1913	1
148.4022	1
148.9756	6
149.3518	1
149.553	1
149.9623	1
150.6677	1
150.9257	2
151.3846	3
151.6665	2
151.9041	15
152.1519	1
152.7514	5
152.9501	15
153.656	2
153.9452	8
154.9199	40
155.4853	2
155.5627	1
155.6832	1
155.9598	32
156.1627	1
156.4494	2
156.9549	73
157.1811	1
157.3386	1
157.4418	1
157.5137	1
157.9883	17
158.2929	1
158.4431	2
158.9875	62
159.4308	1
160.0101	7
160.6523	1
161.0379	11
161.828	1
162.8158	1
163.023	3
163.2942	1
163.5605	1
164.087	2
164.2215	1
164.9268	29
165.2009	1
165.7358	3
165.9672	8
166.257	1
166.9329	27
167.7114	1
167.9852	10
168.9586	47
169.7181	3
170.0049	14
170.2729	1
170.4258	2
170.7253	3
170.9865	45
171.3869	1
171.9826	11
172.9977	21
173.8803	2
174.0191	2
174.5199	1
174.7111	1
174.8916	1
175.0582	7
175.3258	1
175.6522	1
175.8903	4
176.1271	1
176.4827	1
176.5472	1
176.8353	2
176.9604	2
177.229	2
177.5968	2
177.9427	15
178.1564	1
178.3379	1
178.6403	3
178.9389	26
179.2008	2
179.7445	2
179.9477	12
180.1326	1
180.9375	34
181.4349	1
181.5914	2
181.947	11
182.1562	1
182.9456	35
183.9423	10
184.4627	1
184.9891	37
185.2723	1
185.3726	1
185.7144	1
185.9761	7
186.74	2
187.0095	19
187.901	1
188.02	2
188.4996	1
188.9114	7
189.6192	1
189.7847	2
189.9668	2
190.4445	1
190.5916	1
190.9273	6
191.063	3
191.1803	1
191.9311	6
192.7312	2
192.9506	15
193.7455	1
193.9612	16
194.6364	2
194.9767	42
195.6805	1
195.9711	10
196.3653	1
196.5666	1
196.9871	34
197.3246	1
197.657	1
197.7727	2
197.9972	13
198.6214	1
198.9969	25
199.5434	1
199.7558	2
200.017	7
200.825	1
200.9921	4
201.1093	3
201.6083	1
201.7082	1
201.9401	4
202.0932	1
202.4425	1
202.5803	1
202.8456	5
203.0379	7
203.5944	1
203.783	1
203.9452	3
204.7213	2
204.9491	7
205.1416	1
205.7789	2
205.9451	7
206.062	1
206.7573	1
206.9943	14
207.5197	1
208.0015	9
208.1738	1
208.9983	25
209.2883	1
209.782	3
209.9955	10
210.7018	5
211.0209	32
211.7783	1
211.9952	7
212.7072	1
212.8218	1
213.033	2
214.0139	2
214.9682	3
215.9042	2
216.2215	1
216.9747	4
217.067	2
217.2953	1
217.9973	3
218.1696	1
218.9977	8
219.398	1
219.5607	1
220.0257	3
220.452	1
220.6916	1
221.0282	12
221.2117	1
222.0182	7
222.2438	2
222.6543	2
222.7985	1
223.0416	13
223.5977	1
224.0505	3
224.2872	1
224.4263	1
224.6528	1
225.0616	15
226.0361	2
226.7739	1
227.0916	4
228.0894	1
228.5332	1
229.0443	3
230.0137	1
230.295	1
230.7365	1
231.0398	2
231.1827	1
232.0468	1
232.7125	1
232.8322	1
233.0335	5
234.0199	2
234.4458	1
234.6634	1
234.7832	2
234.8609	1
235.0124	5
235.1283	4
235.4431	1
235.8103	1
236.0591	5
236.5702	1
237.0523	9
237.6537	1
238.0167	1
238.1781	1
238.8103	1
238.901	1
239.0845	3
239.1611	1
239.9193	2
240.0736	1
240.156	1
240.8937	1
241.0981	1
242.0398	2
242.2955	1
243.0668	4
243.2571	1
244	1
244.1033	1
245.0622	1
245.1622	1
245.9108	1
246.1188	2
246.3015	1
247.0594	1
247.5087	1
247.9535	1
248.0959	2
249.0476	6
249.8843	2
250.0899	3
250.5382	1
251.0446	25
251.5067	1
251.6024	1
251.7691	1
252.0074	1
253.0069	4
254.0595	1
254.2641	1
255.0264	2
255.4807	1
256.1201	7
256.9232	1
257.036	1
257.156	2
257.426	1
259.1219	2
260.1561	1
261.0117	2
261.8676	1
262.0563	2
263.0887	4
264.0359	3
264.1633	2
264.5566	1
264.6964	1
264.8539	1
265.1081	17
265.3074	2
265.4225	1
265.5885	1
265.7009	2
266.1166	43
266.3526	1
266.5716	1
266.922	1
267.0756	2
267.1783	2
267.8835	1
268.0381	3
268.1699	2
268.3781	1
269.1364	3
269.2604	2
270.0678	1
271.0106	2
272.6263	1
275.0734	1
276.12	1
277.0263	1
277.1649	1
277.7653	1
277.9909	1
279.0527	1
279.2038	1
280.1304	3
280.2501	1
281.1213	3
282.0515	1
282.2263	1
283.0822	1
285.0392	1
285.225	1
286.1655	1
289.0359	1
289.1669	1
289.9614	2
291.1552	4
292.0326	2
292.1414	2
292.2614	1
293.0309	2
293.1856	2
293.7664	1
294.889	2
294.9579	1
295.112	1
295.2471	2
296.2047	1
297.1605	1
298.0798	1
300.0305	1
300.9279	1
301.1748	1
302.8837	1
303.1825	1
304.825	1
304.9144	1
305.126	2
306.1236	1
306.5476	1
306.8736	1
307.0873	2
307.2108	1
309.0269	2
309.1775	2
310.7943	1
310.8969	2
311.693	1
312.1187	1
312.249	1
312.6057	1
317.193	2
318.0605	2
319.1013	4
320.1332	2
320.4456	1
321.0262	1
322.175	3
322.9358	1
323.2034	2
323.6946	1
324.1931	1
329.1126	1
330.1156	1
330.5983	1
331.0732	1
331.5204	1
332.0713	1
332.9534	1
333.181	3
333.7749	1
334.1147	5
334.2935	3
334.3893	1
335.1436	2
335.3515	1
336.4334	1
337.2118	9
341.0819	1
343.1414	1
343.2537	1
344.7388	1
345.0746	1
345.2934	1
346.0893	1
347.1366	1
347.2629	2
347.3469	1
347.5651	1
348.1787	3
348.3037	1
348.395	1
349.9625	1
350.2496	1
351.3108	1
355.6388	1
358.8007	1
359.1575	1
359.3409	1
359.9398	1
360.7525	1
361.1028	2
361.3344	1
362.9272	1
364.2406	1
373.2484	1
373.6133	1
382.5403	1
384.9455	1
386.1831	1
386.3891	1
386.942	1
387.0778	2
387.2692	3
388.117	4
388.2303	6
388.3117	3
388.678	1
389.1689	1
389.3325	1
393.2696	1
396.318	1
398.0272	1
398.9536	1
399.9424	1
400.2164	1
400.3713	1
400.7929	1
401.0008	1
401.2887	3
401.4813	1
402.2697	7
402.5491	2
402.6882	2
403.2509	82
403.6819	4
403.9064	2
404.3163	2
404.4659	1
404.9486	1
405.1844	1
405.2645	1
405.5652	1
405.9168	1
406.1983	1
406.3539	2
407.2196	1
414.2323	1
416.1358	1
416.3344	1
416.9559	2
417.267	1
417.4325	1
417.6695	1
417.8966	2
426.3334	1
427.801	1
428.121	1
428.3583	1
429.341	3
429.4842	2
429.6412	1
430.0601	1
430.2383	1
431.2902	1
442.0698	1
442.2231	2
442.4387	3
443.7543	1
444.24	1
444.7914	1
444.8877	1
445.6521	1
445.824	1
446.3369	20
446.9566	1
447.1426	1
448.3289	1
448.4898	1
449.3319	1
451.7276	1
452.4236	1
453.2825	1
453.4189	1
455.2973	1
456.2975	2
456.4711	1
457.17	2
457.3635	2
458.3705	1
458.4924	1
459.3696	1
461.4615	1
469.357	1
470.2966	3
470.5327	1
471.219	1
471.3689	1
471.4922	2
472.3304	2
483.8005	1
484.3875	1
485.2756	1
495.2834	1
497.4546	1
498.5247	1
502.7172	1
506.4915	1
508.7	1
510.2977	2
512.3589	1
514.8571	1
515.6036	1
516.5377	2
517.9836	1
518.4324	1
518.8594	1
519.0398	1
519.2552	1
519.3627	2
519.48	1
519.7678	1
520.0861	2
520.5476	2
520.8526	2
521.155	1
521.4401	3
521.541	1
521.9216	3
522.0336	1
522.3824	1
522.6769	1
522.8825	1
523.0801	1
523.2446	2
523.4502	2
523.5768	3
523.6843	1
523.8209	1
524.0842	3
524.2507	5
524.382	3
524.4735	1
524.6227	1
524.7614	1
525.1288	7
525.4008	5
525.6057	1
526.0653	1
526.1867	4
526.2683	1
526.4235	1
526.6086	2
526.7127	1
526.988	1
527.3555	1
527.7681	2
527.9684	1
528.2112	1
528.5044	1
528.7446	2
528.8686	2
529.1213	1
529.3124	3
529.4478	1
529.6342	1
529.9201	1
530.0249	2
530.1609	1
530.356	1
530.7142	4
530.9968	2
531.2536	2
531.521	3
531.7824	2
531.9834	3
532.1241	1
532.2939	1
532.4346	2
532.6947	6
532.9734	3
533.2123	3
533.5361	3
533.824	4
534.0158	2
534.54	5
534.6979	4
535.1306	5
535.3728	3
535.5347	2
535.9873	8
536.714	12
540.46	999
540.9797	151
541.7378	78
542.3489	42
542.7866	33
543.2097	18
543.4963	16
543.6573	9
543.9632	12
544.2532	10
544.3605	8
544.5651	5
544.7737	7
544.9591	3
545.2405	5
545.4008	2
545.577	3
545.8047	3

NAME: Vitamin K1; FAB-EBEB; MS2; m/z
PRECURSORMZ: 457.37
PRECURSORTYPE: [M+Li]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(CCCC(C)CCCC(C)C)CCCC(C)=CCc(c(=O)1)c(C)c(=O)c(c2)c1ccc2
INCHI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
INCHIKEY: InChIKey=MBWXNTAXLNYFJB-LKUDQCMENA-N
COLLISIONENERGY: 3
FORMULA: C31H46O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000175; CHEMSPIDER 4444124; KEGG C02059 D00148; PUBCHEM 5280483;
Comment: PrecursorMz=457.37, PrecursorType=[M+Li]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 151
6.0003	1
7.0009	30
26.9951	2
29.0016	3
38.9765	2
40.9828	6
42.9932	8
52.9569	1
54.9755	4
56.983	7
66.9557	1
68.9736	3
70.9667	3
75.9067	2
76.935	2
78.9378	1
84.9683	1
88.9493	1
90.9528	2
103.9392	2
104.9364	2
114.9233	3
121.942	4
126.9177	1
127.9211	3
128.9209	1
138.9447	1
140.9778	2
149.9468	2
150.9837	2
151.9789	3
152.9404	2
163.9597	2
164.9795	4
165.9774	2
166.9628	2
175.9946	1
176.909	3
177.9448	8
178.962	7
179.9497	8
180.9848	2
186.9523	2
188.9566	2
189.96	1
190.9397	13
191.9561	55
192.9633	7
193.919	2
194.956	2
196.9674	2
201.023	2
202.0244	2
202.9679	16
203.9858	16
205.0004	7
205.9754	3
206.9799	6
208.0042	2
209.0301	5
211.0551	1
213.0317	2
214.0251	2
215.0056	3
215.9986	7
217.0125	14
218.0219	3
219.0268	3
220.015	1
221.0255	4
222.0155	2
223.0315	2
223.9942	2
225.0096	2
227.0231	7
228.0455	4
229.0305	3
230.0133	7
231.0159	101
232.0054	11
233.0306	3
235.0635	1
242.0688	1
242.9956	2
243.9935	5
245.0321	28
246.0331	58
247.0245	3
257.0623	1
258.0581	1
259.0627	22
260.0627	4
261.0861	1
262.1295	1
263.1485	1
271.1149	1
272.0711	2
273.0631	63
274.0762	4
275.0784	2
287.1006	4
300.1124	1
301.0947	37
302.1079	8
314.1359	1
315.1274	30
316.1438	5
317.1591	1
327.2111	1
329.1607	20
330.1604	6
331.114	2
343.1725	47
344.1736	5
345.165	2
353.2892	1
355.159	1
356.1665	1
357.1988	4
369.1588	1
370.2632	1
371.1966	59
372.1944	12
373.2337	2
385.2195	25
386.2141	9
387.1836	2
397.2271	1
399.2205	30
400.2539	8
401.2464	2
405.3029	1
413.24	30
414.2609	13
415.2433	2
426.3057	1
427.2682	3
429.2939	3
432.4437	2
433.3199	2
438.3636	2
439.3492	14
440.2865	3
441.2698	62
442.3163	39
443.3014	1
449.5341	2
455.2733	34
456.2996	117
457.3471	999
459.2761	9

NAME: Vitamin K1; FAB-EBEB; MS2; m/z
PRECURSORMZ: 473.34
PRECURSORTYPE: [M+Na]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C)(CCCC(C)CCCC(C)C)CCCC(C)=CCc(c(=O)1)c(C)c(=O)c(c2)c1ccc2
INCHI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
INCHIKEY: InChIKey=MBWXNTAXLNYFJB-LKUDQCMENA-N
COLLISIONENERGY: 3
FORMULA: C31H46O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000176; CHEMSPIDER 4444124; KEGG C02059 D00148; PUBCHEM 5280483;
Comment: PrecursorMz=473.34, PrecursorType=[M+Na]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 140
22.957	509
26.9942	8
27.9885	1
28.9985	10
37.9815	2
38.9836	10
39.9901	1
40.9959	26
42.0017	4
43.0071	40
49.9755	4
50.9697	4
52.9846	6
53.9783	1
54.9947	21
56.0028	5
57.0106	23
61.9674	2
62.9732	3
64.97	3
66.9906	6
67.9883	2
68.9945	9
70.0071	1
71.0156	10
73.9463	2
74.9559	2
75.9609	6
76.9729	7
78.9835	3
80.9828	3
83.0061	3
85.0138	3
87.9561	1
88.9843	2
90.9917	5
93.0097	2
95.0165	1
97.0139	2
100.9958	1
101.9848	1
102.9917	1
103.9639	4
104.974	4
113.0128	1
114.9859	6
125.9639	1
126.9717	3
127.983	5
128.986	2
132.9361	2
139.0037	3
140.9803	3
150.9982	1
152.0151	5
153.0255	3
155.0198	1
157.0375	3
165.0254	7
166.0286	2
167.0372	1
168.0779	1
169.0311	1
173.0501	1
177.0336	1
178.0281	4
179.0486	3
180.0382	1
181.0136	5
186.0006	3
187.0132	5
189.0361	2
191.0672	2
193.0414	1
194.0084	3
195.0187	4
195.9938	2
197.0087	5
198.0289	4
199.0213	2
202.0834	2
203.1144	1
205.0338	1
207.0137	2
208.0147	8
209.0321	5
210.0401	3
211.0546	3
213.0947	1
215.072	2
219.0549	2
220.0898	2
221.0608	3
222.0384	1
223.0545	4
224.0797	8
225.0792	9
226.0259	1
233.0709	2
235.0759	2
237.0635	2
238.0559	1
239.1152	2
245.0677	1
247.0566	12
248.0557	4
249.0626	2
250.0809	1
251.0684	1
261.086	4
262.0879	34
263.1311	2
275.1062	4
276.0816	3
277.0809	1
278.0867	2
289.087	14
290.1189	3
317.1331	6
318.1319	4
331.1803	5
332.1697	5
345.2009	4
346.2067	8
359.1959	14
360.196	6
386.2529	1
387.2133	10
388.2418	17
401.2139	5
402.2691	8
415.2546	5
416.2594	10
429.2706	6
430.3031	13
455.4308	1
457.2878	7
458.3109	28
472.3306	102
473.3673	999

NAME: beta-Tocotrienol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 416.33
PRECURSORTYPE: [M-H+Li]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CCCC(C2)(C)Oc(c(C2)1)c(cc(O)c(C)1)C)(C)CCC=C(C)CCC=C(C)C
INCHI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
INCHIKEY: InChIKey=FGYKUFVNYVMTAM-WAZJVIJMSA-N
COLLISIONENERGY: 3
FORMULA: C28H42O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000179; CHEBI 33275; CHEMSPIDER 4445513; KEGG C14154; PUBCHEM 5282348;
Comment: PrecursorMz=416.33, PrecursorType=[M-H+Li]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 287
6.0015	4
6.9999	40
15.0008	1
24.9892	1
25.9624	1
26.9851	8
27.9834	1
28.9952	6
34.9555	1
36.9542	1
37.9694	2
38.9764	14
39.9899	4
40.991	35
41.9938	2
42.9981	22
49.9785	3
50.9756	6
51.9839	3
52.9879	15
53.9928	2
55.0077	24
56.0142	2
57.0174	14
58.9874	1
61.9606	2
62.9889	4
63.9894	4
64.9904	6
65.9898	4
66.9973	19
68.0021	9
69.0119	64
70.0198	1
71.0259	6
73.9753	2
75.0158	3
76.0107	4
76.9833	17
78.0019	4
79.0011	11
79.9966	2
81.0053	15
82.0284	1
83.0096	6
85.0355	2
86.0239	1
86.9869	1
89.0063	2
90.0158	1
91.0057	17
92.0056	2
93.0328	8
94.0404	1
95.0281	8
96.003	1
97.0392	2
97.9772	1
99.0396	1
100.9788	1
102.0209	2
102.991	4
103.9977	1
105.012	8
106.0299	1
107.0064	12
107.9884	2
109.0322	3
110.9974	2
112.9977	2
113.9934	2
115.0018	6
115.9766	2
117.0084	3
118.0161	1
119.0026	4
120.0019	1
120.9969	12
121.9898	7
123.0124	5
124.9815	2
126.0024	2
126.9977	18
128.0056	45
129.006	6
129.9933	4
131.0158	4
132.0328	2
133.011	3
134.0116	2
134.9925	12
135.9603	2
137.0031	10
137.9984	4
139.0041	2
140.0387	3
141.0136	12
142.0131	14
143.0155	15
144.0327	26
145.0387	8
146.0455	2
147.0248	5
148.0395	4
149.0332	5
150.0244	57
151.039	270
152.0586	13
153.06	5
154.0681	11
155.0399	41
156.0427	433
157.0516	115
157.4725	1
158.0545	50
159.0614	5
160.0285	2
161.018	7
162.0484	5
163.0522	11
164.0324	8
165.045	5
166.0274	2
167.0509	9
168.0344	21
169.0546	9
170.0513	7
171.0363	3
172.0471	3
173.0574	4
174.0231	3
175.0442	15
176.0482	8
177.0418	12
178.049	5
179.0654	3
180.0582	5
181.0425	21
182.0527	56
183.0567	19
184.0721	2
185.0571	1
186.0713	2
187.077	3
188.0224	3
189.0555	22
190.0659	9
191.0677	50
192.1231	5
193.0827	7
194.0835	11
195.0726	56
196.0931	66
197.1006	60
198.1197	4
199.1003	1
200.1334	1
201.108	1
202.1519	1
203.1195	4
204.1385	2
205.1312	4
206.1133	1
207.1385	5
208.1207	5
209.1376	14
210.1216	29
211.1348	40
211.5981	1
212.1527	6
213.1621	2
215.1674	1
215.9952	1
217.1538	1
218.1559	1
219.137	1
220.1062	1
221.1292	1
223.1326	3
224.1475	5
225.1572	6
226.137	1
227.213	1
232.1118	2
233.1773	1
234.1402	1
235.1358	2
236.1238	2
237.159	1
238.1598	1
245.1624	1
246.1548	1
247.162	1
248.1582	1
249.1468	2
250.1367	2
251.24	3
252.1363	1
254.9955	1
258.2056	1
259.0819	1
260.1557	3
261.1512	2
261.5067	1
262.1492	1
263.1406	5
264.158	16
265.2339	11
266.2585	8
267.2563	128
268.2543	4
269.2986	1
274.1787	3
276.1864	1
277.1556	5
278.1723	38
279.1823	75
280.196	13
281.1748	1
288.1791	2
290.1802	1
291.0513	1
291.2756	1
292.1785	6
293.1919	6
294.1627	1
302.1904	3
303.2693	1
304.2323	1
305.1953	1
306.2815	1
316.3113	1
318.2836	1
319.2526	1
327.1332	1
330.2897	4
331.3035	3
332.2676	10
333.2409	4
334.1974	1
335.0152	1
343.2897	1
344.2788	2
345.268	3
346.2674	34
347.276	50
348.2565	3
356.1476	1
358.3381	3
359.3013	1
360.2816	2
361.3117	8
362.2266	1
371.2546	1
372.3241	3
373.3447	3
374.3598	1
386.3146	2
387.2166	1
388.1638	1
388.4939	1
392.7473	1
394.3871	1
397.3177	1
398.3958	6
399.3585	4
399.7714	1
400.3734	15
401.3747	29
402.3453	1
404.0881	1
406.4126	1
406.8394	1
407.5191	1
408.1943	2
410.3806	3
415.3967	184
416.3717	999
418.0359	27
418.6042	10
419.3229	5
419.8958	2
420.5783	1
421.1129	2
421.9254	1
422.3221	1
422.6895	1

NAME: beta-Tocotrienol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 432.3
PRECURSORTYPE: [M-H+Na]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CCCC(C2)(C)Oc(c(C2)1)c(cc(O)c(C)1)C)(C)CCC=C(C)CCC=C(C)C
INCHI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
INCHIKEY: InChIKey=FGYKUFVNYVMTAM-WAZJVIJMSA-N
COLLISIONENERGY: 3
FORMULA: C28H42O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000180; CHEBI 33275; CHEMSPIDER 4445513; KEGG C14154; PUBCHEM 5282348;
Comment: PrecursorMz=432.3, PrecursorType=[M-H+Na]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 156
22.9559	226
25.9749	1
26.9888	3
28.9981	2
37.969	1
38.9764	7
39.9707	2
40.9859	16
42.9863	3
49.9634	1
50.9588	3
51.973	2
52.9801	7
53.9883	1
54.9918	9
62.9736	1
63.9654	1
64.9829	3
65.9835	1
66.1319	1
66.9854	12
67.9934	10
69.0056	58
75.944	1
76.9649	9
77.9784	2
78.9954	8
79.9836	1
80.9983	13
82.0236	1
83.0034	1
90.9979	10
92.0042	1
93.0052	7
93.9913	1
95.029	5
95.9729	1
102.9957	2
103.9769	1
104.9964	5
106.0363	1
106.9985	6
107.9652	1
109.02	1
114.9627	2
115.9681	1
116.9853	1
118.9913	3
119.997	1
120.9953	5
121.9915	3
123.0145	2
126.9736	1
127.9808	2
129.0107	1
129.9732	1
130.9757	1
131.9596	1
133.0248	3
133.9659	1
134.9992	4
135.9953	1
137.0294	1
143.0266	1
144.9811	1
146.0139	1
147.0122	3
149.0419	1
150.0028	3
151.0238	9
152.0169	1
157.0394	1
158.019	1
159.028	1
160.0088	1
161.0311	4
162.012	2
162.9913	1
163.9767	1
165.0026	1
166.0268	1
167.0317	1
169.0176	1
169.9596	1
170.9856	3
171.9765	43
172.9913	3
173.9922	4
175.0282	5
176.0122	2
176.9789	1
186.0547	1
187.0439	1
188.0414	1
189.0438	6
190.0489	3
191.0309	2
192.0762	1
196.9984	1
198.0316	2
199.0415	1
201.0512	1
203.1065	1
203.994	1
211.0449	2
212.0557	7
213.0635	6
214.023	1
216.1873	1
226.0682	3
227.1144	1
228.1246	1
229.1294	1
240.095	1
241.1031	1
242.1182	1
254.0392	1
272.1715	1
280.1009	2
281.1229	1
283.2155	4
294.1269	13
295.1513	10
296.1414	3
308.1614	5
309.174	1
320.2125	1
348.2052	5
348.6156	1
362.2153	16
363.2318	7
364.2748	2
376.2512	1
377.2354	1
388.1978	1
402.2266	2
402.3994	1
416.3099	4
417.3151	4
422.4513	1
423.5984	1
424.2243	1
424.9193	1
426.4487	2
432.3362	999
433.0457	33
433.7953	11
435.0612	2
435.6085	2
436.4088	1
437.0734	1
437.5356	1
438.0911	1
438.5476	1
440.3843	1
442.0889	1

NAME: gamma-Tocotrienol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 416.33
PRECURSORTYPE: [M-H+Li]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CCCC(C2)(C)Oc(c(C2)1)c(C)c(C)c(O)c1)(C)CCC=C(C)CCC=C(C)C
INCHI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
INCHIKEY: InChIKey=OTXNTMVVOOBZCV-WAZJVIJMSA-N
COLLISIONENERGY: 3
FORMULA: C28H42O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000181; CHEBI 33277; CHEMSPIDER 4445514; KEGG C14155; PUBCHEM 5282349;
Comment: PrecursorMz=416.33, PrecursorType=[M-H+Li]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 316
6.0125	8
7.0176	91
15.0378	1
25.0264	1
26.0213	2
27.0262	11
28.0238	1
29.038	7
35.01	2
37.0194	1
38.0229	3
39.0252	19
40.0285	5
41.0407	47
42.0538	2
43.0434	15
46.0365	1
47.997	1
49.016	1
50.0179	4
51.0285	7
52.0322	4
53.0379	20
54.051	3
55.0511	23
56.0574	1
57.0716	6
59.0178	1
61.0252	1
62.0221	1
63.0225	6
64.0455	6
65.0346	9
66.0433	4
67.0485	26
68.0481	11
69.0643	80
70.0738	2
71.0853	3
74.0316	2
75.0668	7
76.0701	7
77.0453	21
78.0505	6
79.0632	18
80.0673	3
81.0626	19
82.0672	1
83.068	3
84.0457	1
85.094	2
86.09	2
87.0536	1
88.0757	1
89.0256	2
90.0483	1
91.073	26
92.0811	2
93.0819	12
94.0649	2
95.1029	8
97.102	2
99.0757	1
101.0396	1
102.0579	1
103.0611	4
104.0564	2
105.052	9
106.0875	2
107.062	11
108.0753	1
109.0596	3
111.0529	2
112.0356	3
113.0353	6
114.0415	3
115.0499	8
116.0605	3
117.0691	5
118.0398	1
119.0548	4
120.0593	1
121.0671	9
122.0472	5
123.0708	3
125.0362	1
126.0425	3
127.0509	22
128.0592	55
129.0599	7
130.07	4
131.0693	5
132.091	1
133.0749	4
134.0768	2
135.07	8
136.0672	1
137.0813	6
138.0662	3
139.0658	3
140.0597	6
141.0728	13
142.0629	13
143.0688	17
144.0755	33
145.0852	7
146.0966	1
147.1207	4
148.074	1
149.0864	3
150.0964	25
150.6331	1
151.0972	122
152.0965	7
153.1055	8
154.1015	20
155.0894	47
156.0964	546
157.104	193
158.1068	70
159.1157	5
160.0783	1
161.0971	6
162.0728	2
163.0949	5
164.0783	4
165.0918	6
166.0981	3
167.1051	12
168.0939	14
169.08	8
170.1028	14
170.439	1
171.0997	5
172.0852	4
173.0963	7
173.4781	1
174.086	3
175.0916	11
176.0823	4
177.091	6
178.1168	6
179.1144	5
180.0937	5
181.0955	33
182.1	54
183.1005	31
184.1048	4
185.0908	4
186.1102	3
186.4314	1
187.118	7
188.0843	3
189.0995	16
189.5426	1
190.1063	6
191.1081	28
191.5316	1
192.1301	11
193.1304	14
194.11	16
195.1145	102
196.1248	91
197.1355	107
198.1333	9
199.1404	3
200.1933	1
201.1566	2
202.1382	2
203.1689	4
204.1477	1
205.1736	5
206.1979	4
207.1447	5
208.1541	8
208.595	1
209.1526	33
210.1616	38
211.1675	78
212.1693	14
213.1647	1
215.1965	1
216.1829	1
217.2007	2
218.1944	1
219.146	2
220.2171	1
221.1603	3
222.1362	2
223.1736	7
224.198	8
225.1937	13
226.1751	1
227.2439	1
229.1852	1
231.2322	2
232.2473	2
233.2681	2
234.1395	1
235.2123	3
236.1736	3
237.1943	3
238.2098	3
239.2445	1
242.1184	1
245.2401	1
246.0761	1
247.1855	1
248.2347	1
249.2359	4
250.2497	3
251.2772	7
252.1985	1
253.1916	1
255.2055	1
259.2501	1
260.1748	2
261.2219	4
262.2422	2
263.2225	12
264.2332	27
265.2676	24
266.2832	12
267.3012	254
268.2869	3
269.2581	3
274.2282	1
275.1768	1
276.2145	2
277.2355	14
278.2218	88
279.2273	174
280.2241	20
281.1602	1
283.1714	1
288.2704	1
289.3576	1
290.214	1
291.2474	2
292.2303	15
293.2472	14
294.2315	1
302.2901	2
303.2188	1
304.2039	2
305.3526	1
306.2771	2
315.2419	1
316.2963	1
317.2221	2
317.5518	1
318.3039	2
319.2905	1
320.3369	1
328.2315	1
329.3559	1
330.3268	3
331.3014	5
332.3063	14
332.7056	2
333.2899	11
334.2498	3
334.9696	1
335.597	1
336.2773	1
344.2472	2
345.3032	10
346.3141	64
347.307	107
348.3159	5
349.0051	1
349.3339	1
350.7125	1
357.2655	1
358.3944	2
359.2591	2
360.3227	5
361.3377	20
362.3337	1
371.3069	1
372.35	2
373.2813	3
374.3617	3
375.1531	1
382.3416	1
383.4555	1
384.2125	1
385.3503	2
385.6678	1
386.3425	6
387.3607	3
388.353	2
389.0447	1
389.3917	1
394.6306	1
395.6438	1
395.8869	1
396.415	1
397.4883	2
398.4315	10
399.4088	7
400.3839	32
401.3817	101
401.9156	2
402.3397	2
405.6299	1
406.1778	1
406.6319	1
415.4449	512
416.3594	999
418.3502	37
419.5012	9
420.2971	5
421.0412	3
422.8222	2
423.8558	1

NAME: gamma-Tocotrienol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 432.3
PRECURSORTYPE: [M-H+Na]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(=CCCC(C2)(C)Oc(c(C2)1)c(C)c(C)c(O)c1)(C)CCC=C(C)CCC=C(C)C
INCHI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
INCHIKEY: InChIKey=OTXNTMVVOOBZCV-WAZJVIJMSA-N
COLLISIONENERGY: 3
FORMULA: C28H42O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000182; CHEBI 33277; CHEMSPIDER 4445514; KEGG C14155; PUBCHEM 5282349;
Comment: PrecursorMz=432.3, PrecursorType=[M-H+Na]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 278
15.0292	1
22.9845	540
26.0086	2
27.0195	10
28.0158	1
29.0286	5
36.9972	1
38.0101	3
39.0044	15
40.0148	2
41.0163	30
42.0212	1
43.0128	7
50.0033	3
50.9822	7
51.9924	3
53.0021	16
54.0101	2
55.0152	21
57.0133	1
61.9801	2
62.9948	4
63.9939	1
65.0013	8
66.0111	4
67.0145	31
68.0182	17
69.023	129
70.0152	1
73.9828	1
74.971	2
75.9608	1
77.0092	18
78.0092	4
79.0247	21
80.0174	3
81.0317	33
82.0271	2
83.0135	2
85.923	1
89.0422	2
90.0212	2
91.036	27
92.0321	3
93.0445	19
94.0535	3
95.0519	11
100.9548	1
102.0157	1
103.0437	4
104.048	1
105.0317	11
106.0589	1
107.037	14
108.0153	2
109.0361	3
111.0066	1
115.003	5
116.0415	2
117.0363	5
117.9787	1
119.0197	6
120.0061	1
121.0161	12
122.0068	8
123.0136	3
124.0279	1
125.0131	1
127.0023	2
128.0066	4
128.9999	2
129.9985	2
131.0078	4
131.9203	1
133.0141	5
133.9718	3
135.0327	7
136.0324	1
137.0559	4
137.9579	1
138.136	1
139.005	1
141.0316	2
142.0484	1
143.043	3
144.0438	1
145.0706	3
146.0784	1
147.0672	7
148.0986	1
149.0657	3
150.0312	6
151.0471	25
152.0582	2
153.0777	1
155.0368	1
156.0414	1
157.05	2
158.0415	1
159.0702	4
160.0674	2
161.0941	7
162.015	2
163.0761	2
164.0924	1
165.0893	2
166.1079	1
167.0482	2
169.0916	1
169.9789	2
171.0003	10
172.0033	106
173.0246	11
174.0197	5
175.0477	10
176.0427	4
177.0528	1
177.9461	1
179.0789	1
181.0398	1
182.0266	1
183.0821	1
184.0172	1
184.9582	1
186.0521	1
187.0457	3
188.0418	2
189.0542	18
190.0557	8
191.0487	6
192.0837	1
194.1257	1
195.1688	1
197.0422	1
197.993	3
198.2363	1
199.0376	2
200.077	1
201.083	1
202.0702	2
203.1221	2
204.0954	1
205.0859	2
206.0384	1
206.2362	1
210.1402	1
211.0642	6
212.071	21
213.0737	22
214.0393	2
215.1105	1
216.0734	1
217.1668	1
221.9862	1
222.2345	1
225.1043	2
226.0804	9
227.1192	4
228.1015	3
228.3105	1
229.1818	1
237.1706	1
239.1435	2
240.0877	3
241.1106	3
242.053	1
243.1823	1
252.0909	1
253.192	1
254.1805	1
255.1339	1
257.0959	1
263.0391	1
263.9802	1
265.2159	1
266.1632	1
266.9577	1
268.1724	1
269.1385	1
271.1832	1
272.1932	2
272.3852	1
273.1121	1
273.9293	1
277.1023	1
277.9899	1
279.1923	2
280.1364	7
281.1481	2
282.2069	1
283.2041	16
285.1234	1
286.3284	1
292.418	1
293.168	1
294.1613	53
295.1662	31
296.1736	9
297.1948	1
298.2243	1
301.129	1
302.9873	1
304.2452	1
306.1698	1
307.2734	1
308.1695	12
309.1552	3
310.2179	1
320.1343	1
320.9848	1
322.1619	1
324.0606	1
326.2134	1
332.2855	1
334.2036	1
335.2002	1
340.1455	1
343.2625	1
346.0001	1
346.2173	1
347.1347	1
348.2395	12
349.2559	2
350.1436	1
350.5829	1
351.4179	1
351.6663	1
352.2218	1
357.3645	1
360.0911	1
360.4284	1
360.9706	1
361.2101	1
362.2473	43
363.2352	25
364.2147	4
364.5067	1
370.1913	1
374.2405	1
376.2379	4
377.2057	4
378.1986	1
384.7717	1
387.1595	1
388.2189	1
389.2117	1
390.3128	2
397.9709	1
399.2742	1
400.2656	1
400.9991	1
402.2727	3
403.3933	1
404.2893	2
410.9243	1
413.4103	1
414.3951	7
415.3524	3
416.304	16
417.3362	25
418.2569	2
421.6846	1
422.4305	1
422.9152	1
423.1109	1
423.3687	1
424.7204	2
432.3015	999
433.1861	99
434.1291	25
435.0456	9
436.191	5
436.9593	3
437.7782	2
439.4921	2
441.1037	1
441.779	3
442.4221	2

NAME: Ubiquinone 30; FAB-EBEB; MS2; m/z
PRECURSORMZ: 597.45
PRECURSORTYPE: [M+Li]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: c(C)(c1=O)c(CC=C(C)CCC=C(C)CCC=C(CCC=C(CCC=C(C)CCC=C(C)C)C)C)c(=O)c(OC)c(OC)1
INCHI: InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+
INCHIKEY: InChIKey=GXNFPEOUKFOTKY-LPHQIWJTSA-N
COLLISIONENERGY: 3
FORMULA: C39H58O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000183; CHEBI 52971; CHEMSPIDER 4446657; LIPIDMAPS LMPR02010002; PUBCHEM 5283544;
Comment: PrecursorMz=597.45, PrecursorType=[M+Li]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 379
6.0255	1
7.0255	20
27.041	2
29.0551	1
35.0267	1
37.0403	2
38.0415	1
39.0442	4
40.0501	1
41.0594	15
43.0661	2
50.0473	1
51.0374	2
52.0403	1
53.0502	6
54.0431	1
55.0688	8
57.0763	1
59.0355	1
60.0637	1
62.0416	1
63.0593	1
65.054	2
66.0682	1
67.0726	9
68.0657	6
69.0842	54
70.081	1
73.0813	1
74.0727	3
75.0818	7
76.0967	7
77.0705	6
78.063	1
79.0795	7
80.0701	1
81.0888	14
82.0984	1
83.0617	1
86.1091	1
88.0805	2
89.0632	2
90.0902	1
91.098	9
92.0769	1
93.1018	6
94.0811	1
95.1171	5
99.0822	1
100.0994	1
101.0951	3
102.0816	1
103.0896	2
105.1113	4
107.1013	6
109.1337	1
112.122	1
113.0965	1
114.1135	3
115.0841	2
116.0646	2
117.0893	3
118.0971	1
119.1035	3
120.0758	1
121.1281	2
122.1018	1
126.0804	1
127.0795	3
128.0785	3
129.073	5
130.0528	1
131.0658	5
132.0815	1
133.0592	5
134.0817	1
135.1332	2
136.1188	1
137.1249	1
139.076	2
140.0759	1
141.0827	5
142.1025	8
143.0777	6
144.0951	7
145.0753	8
146.089	3
147.0712	2
148.0633	1
149.1215	1
151.0631	1
152.1377	2
153.0975	4
154.1162	3
155.1015	6
156.0714	2
157.0853	6
158.1032	5
159.107	26
160.1221	3
161.1097	6
162.0487	2
163.1398	1
164.1359	1
165.1373	2
166.1621	3
167.141	6
168.1418	3
169.1313	13
170.1604	5
171.1494	7
172.1256	5
173.1251	17
174.1223	11
175.1187	12
176.1189	4
177.1378	2
178.1424	1
179.1265	3
180.1295	10
181.1361	15
182.1495	8
183.1105	22
184.11	7
185.0996	17
186.0791	13
187.1049	37
188.1039	40
189.1127	31
190.1115	5
191.12	3
192.1413	1
193.1251	3
194.1079	3
195.1005	14
195.4824	1
196.1196	7
197.1225	26
198.1152	12
199.0993	29
200.13	8
201.109	32
202.1101	78
203.1132	31
204.0816	3
205.0811	1
206.115	1
207.1356	4
208.1137	8
209.1276	22
210.1298	22
211.1124	47
212.1186	20
213.1238	30
214.1325	4
215.1154	7
215.699	1
216.1421	1
217.1384	6
218.1536	2
218.4257	1
219.1214	3
220.0556	1
220.4022	1
221.1078	3
222.1435	4
223.1518	11
223.6584	1
224.1605	8
225.1479	42
226.1652	37
227.1581	37
228.1468	4
229.1779	3
231.1697	2
232.2393	1
233.3136	2
235.1961	4
235.4292	2
236.9338	5
238.2044	5
239.1706	18
240.1854	22
241.1835	451
242.1788	11
243.2072	7
245.248	1
246.1371	1
247.181	2
248.216	1
249.2138	3
249.5512	1
250.1604	1
251.2042	5
252.2171	2
253.2007	5
254.1814	4
254.5084	1
255.1984	46
256.2127	87
257.1975	13
257.7707	1
258.2469	2
259.1984	1
261.2814	2
262.2725	1
263.2169	3
264.2885	2
265.2476	2
266.2039	1
267.2404	4
269.2452	3
270.1948	1
271.2937	1
273.3073	1
275.1726	2
276.2432	1
277.2697	4
278.2707	2
279.2687	4
280.1948	1
281.2311	4
283.226	1
285.2581	1
286.9054	1
291.2946	3
292.2849	1
293.2724	9
294.3234	3
295.2878	3
296.2965	1
297.2645	1
301.9736	1
302.7961	1
304.0482	1
305.2501	1
306.2501	1
307.2629	4
308.3471	2
309.2687	45
310.1826	2
310.4926	1
311.2549	1
317.3401	1
319.2662	1
321.2485	1
322.2629	2
323.2585	21
324.259	25
325.2407	2
326.221	1
331.3142	1
333.2676	1
337.2688	4
338.2612	1
343.2897	1
345.3599	2
347.3671	2
349.3274	3
359.3192	2
360.3195	1
361.358	18
362.3012	1
363.364	2
365.3304	1
371.432	1
373.4394	1
375.3597	3
376.5058	1
377.3906	17
378.3153	2
385.2835	1
387.4274	1
389.4651	1
390.3693	1
391.3486	28
392.3519	12
393.2979	2
399.4392	1
401.4735	1
405.3502	5
406.4654	1
407.3651	1
412.4782	1
413.463	2
415.5191	1
417.4207	1
419.2733	1
428.4342	1
429.403	13
431.3737	1
433.3065	1
441.4936	1
443.3786	4
444.5796	1
445.4175	17
446.27	1
455.493	1
457.4652	1
458.5156	1
459.4138	34
460.4323	10
461.4092	2
467.521	1
471.431	1
473.4488	8
474.4139	2
475.3838	1
477.9674	1
479.5508	1
481.4146	1
483.631	2
485.4794	2
487.4113	2
495.1889	1
495.5585	1
496.5841	1
497.4898	7
498.4803	1
499.4629	2
503.0146	1
509.4798	1
511.5443	14
512.4844	1
513.4936	21
514.2545	1
515.5585	1
516.382	1
517.329	1
517.7039	1
521.0075	1
523.5793	1
526.4924	1
527.5195	33
528.5018	9
529.4379	2
530.4588	1
535.4714	1
535.7499	1
537.4707	1
539.5904	3
540.3221	1
541.4845	7
542.5157	4
543.5438	2
545.9012	1
546.2776	1
549.6142	2
550.1653	1
550.5402	1
551.5719	7
553.4625	2
553.8775	1
555.4238	6
556.4622	1
557.7299	1
558.855	2
559.8567	2
561.6055	2
563.8065	2
565.693	14
566.6758	8
567.6346	39
569.5445	4
572.9484	1
574.1349	2
574.7755	2
575.8035	2
576.8765	3
579.7291	11
581.6304	57
582.6749	116
583.6329	9
597.5869	999
598.9595	46
600.2889	15
601.1674	8
602.4233	5
603.3034	3

NAME: Coenzyme Q10; FAB-EBEB; MS2; m/z
PRECURSORMZ: 869.7
PRECURSORTYPE: [M+Li]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(CC=C(CCC=C(C)CCC=C(C)C)C)C(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc(c(C)1)c(c(OC)c(OC)c1=O)=O)C)C)C)C)C)C
INCHI: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
INCHIKEY: InChIKey=ACTIUHUUMQJHFO-UPTCCGCDSA-N
COLLISIONENERGY: 3
FORMULA: C59H90O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000184; CHEBI 46245; CHEMSPIDER 4445197; KEGG C11378 D01065; LIPIDMAPS LMPR02010001; PUBCHEM 5281915;
Comment: PrecursorMz=869.7, PrecursorType=[M+Li]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 206
7.0038	4
38.9794	1
41.0109	2
53.0026	1
55.0137	2
67.0147	3
68.0231	2
69.0229	17
75.0255	2
76.0263	2
77.0001	2
78.993	2
81.0128	6
91.0107	1
92.999	2
95.0296	1
105.0054	1
106.9916	1
109.0527	1
117.029	1
119.0214	1
121.0446	1
128.0117	1
128.9796	1
131.0315	1
133.0001	1
137.0628	1
142.0356	1
142.9772	1
144.0298	1
144.98	1
146.9944	1
154.9382	1
157.0019	1
157.9646	1
158.9752	4
159.9687	1
161.0225	1
167.0166	1
168.9879	1
171.0107	1
171.9577	1
172.9882	3
173.9578	3
175.0008	2
176.0201	1
179.0756	1
180.0344	1
181.0253	2
182.0401	1
183.0287	2
183.9889	1
185.0358	2
186.004	2
187.0172	5
188.0186	10
189.0265	6
190.0309	2
191.0466	1
193.0302	1
194.0674	1
195.0213	2
196.0455	1
197.0221	3
198.0057	2
199.0324	4
200.0134	1
201.0142	5
202.0073	13
203.0075	10
204	1
208.0157	2
208.9928	3
210.0407	2
211.0086	6
212.0197	3
213.0018	5
213.9717	1
214.987	1
217.0241	1
219.0255	1
221.1324	1
222.0282	1
222.974	2
224.049	1
225.0089	6
226.0316	6
227.0163	6
228.0424	1
229.0326	1
231.0213	1
233.1591	1
235.0618	1
237.038	1
238.0746	1
239.0468	3
240.052	6
241.0535	67
242.0121	3
243.0819	3
251.1086	1
253.0888	1
254.1146	1
255.0797	7
256.0781	18
257.1076	4
258.072	1
265.078	1
267.1342	1
269.0893	1
279.1911	1
281.1232	1
293.1457	2
294.1545	1
295.0729	1
307.1021	1
308.1848	1
309.13	9
323.1414	3
324.1642	6
325.147	1
326.2598	1
331.2739	1
337.2294	1
349.1412	1
360.329	1
361.1663	4
362.1613	1
375.2151	1
376.2608	1
377.1847	5
391.208	6
392.2127	4
393.2379	1
405.1866	1
429.2733	5
443.3972	1
445.303	4
459.2707	5
460.2816	3
461.2334	1
473.3092	1
487.2752	1
497.3176	3
513.2969	3
527.3768	5
528.4023	2
529.4647	1
541.3948	1
555.3965	1
565.4415	2
567.5021	1
581.4998	4
595.4619	5
596.4693	2
597.4468	1
609.3943	1
633.5168	1
647.668	1
649.5143	3
663.6297	6
664.609	3
665.6695	1
677.8043	1
685.9321	1
691.7475	1
701.777	1
717.5644	2
731.5582	5
732.3864	1
745.5929	1
746.5783	1
759.5675	1
769.5939	1
771.3228	1
785.556	2
799.6109	4
800.5615	2
801.5927	1
813.6006	1
814.5895	1
823.5955	1
825.5972	1
827.6151	2
830.9523	1
834.517	1
835.5501	1
837.9376	1
839.7445	4
842.424	1
843.5583	1
845.4368	1
846.2061	1
846.9524	1
847.4416	1
848.1926	1
848.9045	1
851.4493	3
853.5717	8
854.6605	11
856.2386	1
858.8392	1
869.6019	999
871.252	12
872.5781	6
873.8974	3

NAME: 1,16-Didehydro-2,6-cyclolycopene-5-ol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 552.43
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C=CC=C(C=CC(C(=C(C)C)1)C(CC1)(C)O)C)C)=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C
INCHI: InChI=1S/C40H56O/c1-31(2)17-13-20-35(7)23-15-25-36(8)24-14-21-33(5)18-11-12-19-34(6)22-16-26-37(9)27-28-39-38(32(3)4)29-30-40(39,10)41/h11-12,14-19,21-28,39,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,33-18+,34-19+,35-23+,36-24+,37-26+
INCHIKEY: InChIKey=FPMYHSUBVJYCMZ-AOOBVGOJNA-N
COLLISIONENERGY: 3
FORMULA: C40H56O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000185;
Comment: PrecursorMz=552.43, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1305
13.9922	1
14.9888	2
25.9652	3
26.9722	27
27.9919	3
28.9918	28
36.9595	2
37.9707	6
38.9829	60
39.9929	6
40.9947	173
41.9917	3
42.9737	295
43.9987	2
44.9804	9
45.2485	1
47.7471	1
48.9603	1
49.9617	15
50.9819	34
51.9723	12
52.9868	75
53.9911	3
54.994	162
56.0158	1
57.0076	11
57.4323	1
57.9829	4
58.9861	4
60.9598	1
61.4662	1
61.7704	1
61.9683	8
62.9663	18
63.9683	5
64.6764	1
64.9846	55
65.9759	10
67.0016	87
67.8632	1
68.0081	8
69.0122	440
69.2896	1
69.4493	1
69.9938	4
70.0673	2
70.9859	54
72.0027	1
72.9734	1
73.9554	5
74.9605	9
75.1415	1
75.2367	1
75.623	1
75.9648	6
76.3624	1
76.5565	1
76.9788	159
77.2986	2
77.4496	1
77.5712	1
77.699	1
77.9825	31
78.206	1
78.4508	1
78.9993	173
79.7219	1
80.0094	26
80.6328	1
81.0162	228
81.2184	1
81.4157	1
82.0077	4
83.0216	25
83.446	1
83.9997	1
85.0075	7
85.9597	3
86.9822	6
87.978	1
88.4604	1
88.5982	2
88.9767	15
89.3355	2
89.5287	1
89.6381	1
89.7878	1
89.987	7
90.2094	1
91.0002	352
91.5276	1
92.014	40
92.4215	1
93.0254	316
93.2718	1
94.0393	11
95.0453	121
96.0295	3
97.0222	9
97.9928	3
98.8738	1
99.0427	3
99.9449	2
101.0035	4
101.2702	1
101.4675	1
101.9898	16
102.2381	1
102.3414	1
102.4252	1
102.669	1
103.014	50
103.2173	1
103.3864	1
104.0253	26
104.6163	1
105.036	454
105.3907	1
105.6109	1
106.0458	40
107.047	219
107.4877	2
108.0452	11
109.0498	59
109.5122	1
110.0358	1
111.0353	6
112.0238	1
112.5818	1
112.6614	1
113.0162	4
113.2272	1
113.4527	1
113.9819	3
114.1446	2
114.4419	3
114.559	2
114.9995	138
115.388	1
115.5601	1
116.0054	58
116.283	2
116.5246	2
117.0128	167
117.4845	1
118.0163	31
118.2137	1
118.404	1
118.5786	1
119.0235	324
119.3235	1
119.5601	2
120.0189	32
120.2944	1
121.0399	98
121.993	4
122.6557	1
123.0319	18
124.0424	1
125.0213	29
125.2584	1
125.4231	1
125.9813	4
126.5643	1
126.9815	45
127.1935	3
127.3078	2
127.4625	3
127.9793	145
128.3972	2
128.5264	1
128.9899	187
129.2638	2
129.4648	1
130.0061	81
130.2416	2
130.4913	1
131.0075	242
131.5615	1
132.0089	63
132.4707	2
133.0219	216
133.4115	2
133.5304	1
133.7625	1
134.0219	13
134.4252	1
134.688	1
135.0367	44
135.5535	1
135.8569	1
136.0534	2
136.2709	1
137.0309	6
137.711	1
137.9469	2
138.1122	1
138.2826	1
138.5316	1
138.9859	17
139.2357	1
139.3833	1
140.018	6
140.3004	2
140.9934	134
141.2829	2
141.4612	2
141.552	1
142.0002	137
142.3908	2
142.5706	2
143.0105	234
143.2315	4
143.4706	1
144.0206	80
144.3615	2
144.6426	2
145.0342	309
145.3916	1
145.6275	2
146.0369	24
146.311	2
146.4721	1
147.0487	79
147.3574	1
147.7926	1
148.0471	3
149.0407	7
149.7653	1
150.0177	4
150.1487	1
150.5755	2
151.0238	16
151.2647	3
151.4874	1
152.0007	45
152.2336	2
152.6517	2
153.0135	63
153.2272	2
153.4779	1
154.0298	34
154.2235	2
154.4191	1
154.5581	1
155.0407	154
155.5405	1
156.0474	86
156.5079	1
157.0568	247
157.3538	2
157.4767	2
158.0621	48
158.5953	2
159.0769	141
159.3201	2
159.5032	1
159.6466	1
159.8443	1
160.0838	5
160.3796	1
161.0984	31
161.328	1
162.0714	3
162.3297	1
162.6272	1
163.0762	10
163.3246	2
163.4297	1
163.5773	1
164.0412	6
164.303	2
164.5687	3
165.0425	102
165.4136	1
165.6065	1
166.0571	32
166.3811	1
166.4754	1
166.6412	2
167.0677	94
167.4672	1
168.0619	35
168.3172	2
168.5548	1
169.0751	151
169.5829	2
170.0846	51
170.391	1
170.5001	1
171.084	135
171.3462	2
171.5703	3
171.8079	3
172.0949	24
172.5123	2
172.6706	2
173.097	61
173.4931	1
173.6953	1
174.1176	5
174.2989	1
174.6654	1
174.7723	1
175.0905	15
175.6698	2
176.0105	6
176.3316	1
176.6463	1
177.0554	12
177.3129	1
178.0353	42
178.2604	3
178.3931	1
178.5838	1
179.0349	84
179.31	1
179.4887	1
179.6502	1
180.0409	38
180.2932	1
180.5863	1
181.0521	104
181.2949	1
181.3984	1
182.0542	41
182.5517	1
183.0596	123
183.3923	1
183.6226	1
184.0566	27
184.3382	1
184.6449	1
185.0734	71
185.4712	1
185.6192	1
185.7447	1
186.0786	11
186.3523	1
187.0755	19
187.6161	1
187.8374	2
188.0556	4
188.2609	1
188.54	2
189.0253	20
189.2859	2
190.0225	10
190.4581	2
191.0197	35
191.532	1
192.0277	34
192.4104	1
192.62	1
193.0363	81
193.3052	1
193.5491	1
194.0467	34
194.4523	1
195.0557	114
195.4493	2
195.6348	1
196.0594	29
196.43	1
196.5609	2
196.6311	1
197.0728	111
197.4107	2
197.657	1
198.0795	23
198.3724	1
199.0881	43
199.3017	1
199.4567	1
199.6962	1
200.0707	10
200.3374	1
200.4362	1
200.7359	1
201.0641	11
201.3116	1
201.6463	3
202.0251	19
202.2823	1
202.4226	1
202.5791	1
203.0389	26
203.6262	2
203.8092	1
204.0557	15
204.4239	2
204.5281	1
205.0388	33
205.3554	1
205.5833	1
206.0515	24
206.6202	1
207.0524	60
207.3258	1
207.541	1
207.6939	1
208.0673	22
208.3486	2
209.0684	79
209.3869	3
209.7716	1
210.0759	15
210.3919	1
210.6113	2
210.6924	1
211.0896	44
211.3967	1
211.7584	1
212.0733	10
212.426	1
212.6995	1
213.088	20
213.32	1
213.7398	1
214.0336	5
214.2162	1
214.3911	1
214.5296	1
214.7122	2
215.0419	22
215.6468	1
216.0475	11
216.4789	1
217.062	21
217.4369	1
217.7064	2
218.0625	9
218.2996	2
218.5151	1
219.07	31
219.4055	1
219.5821	1
220.0884	17
220.3725	1
220.5172	1
220.718	2
221.0961	41
222.0951	10
222.4323	1
222.6991	1
223.1134	38
223.4853	1
223.7053	2
224.0995	8
224.5042	1
224.672	1
224.8274	1
225.1349	23
225.372	1
225.6358	1
226.1113	6
226.2583	3
226.4269	1
226.633	1
227.1358	8
227.3491	2
228.0648	8
228.166	4
228.5262	1
229.0757	17
229.3356	1
229.5947	1
230.0936	10
230.6304	1
231.07	21
231.379	1
231.607	1
232.0977	10
232.5506	1
232.6938	2
233.0984	25
234.091	9
234.5422	2
234.8228	1
235.1205	37
235.4129	1
235.6766	1
235.8827	2
236.1229	7
236.2859	1
236.7918	3
237.125	24
237.4386	1
238.1137	5
238.4013	1
238.5316	1
238.696	1
239.1067	10
239.5909	1
239.8759	1
240.0693	4
240.2501	2
241.1226	10
241.6366	4
242.0845	6
242.741	1
242.8853	1
243.1136	10
243.2815	3
243.4698	1
243.6666	2
243.7926	1
244.1168	7
244.6588	1
245.1098	17
245.2253	7
245.8313	1
246.1465	6
246.5063	1
246.8577	2
247.1257	25
247.3996	1
247.5146	1
247.604	1
248.1401	10
248.3983	1
249.141	26
249.4999	1
249.8227	1
250.1442	7
250.3158	2
250.7281	1
251.1529	16
251.4522	1
251.5647	1
251.6771	1
251.8744	1
252.1227	5
253.1294	9
253.7091	1
253.7919	1
254.1055	3
255.1252	13
255.8039	1
256.0992	5
256.8722	2
257.1137	8
257.3098	2
258.1258	5
258.5727	1
259.131	13
259.6676	1
260.1707	7
260.5843	1
261.1461	19
261.6817	1
262.1937	6
262.4045	1
263.1348	17
263.434	1
263.6469	1
263.9383	1
264.144	4
264.3055	2
264.5396	1
264.7031	1
265.1562	9
265.3916	1
265.4984	1
266.1336	5
266.542	1
267.1714	10
267.5594	1
267.964	1
268.129	3
268.2907	1
268.6055	1
268.6913	1
268.9072	1
269.1673	8
270.0601	5
270.1551	2
271.1159	8
272.1983	2
272.836	1
273.143	8
273.4989	1
273.6284	1
273.7188	1
273.9097	1
274.1203	2
274.5543	1
274.7003	1
275.1521	10
275.8213	1
276.1867	3
276.6592	1
276.8429	1
277.2018	9
277.7683	1
278.155	6
278.4208	1
278.5927	1
278.762	1
278.9815	2
279.2202	5
279.4543	1
280.1712	5
280.3756	1
281.1866	6
282.1791	3
282.5564	1
283.1712	6
283.3274	2
284.1973	2
284.8885	1
285.1793	8
286.2348	1
287.1704	8
287.7471	2
288.1625	2
288.2948	2
288.4377	1
288.8617	1
289.1753	8
289.5617	1
290.2135	2
290.5933	1
291.1718	4
291.287	3
291.4273	1
291.6153	1
292.1647	1
292.6249	1
293.1665	3
294.199	2
294.3056	1
295.0721	3
295.2887	3
295.9028	1
296.1076	1
296.2514	1
297.1454	3
297.3654	1
297.555	1
298.1071	2
298.2934	1
299.1453	4
299.3674	1
299.6765	1
299.7786	1
299.9198	1
300.1745	2
301.1501	5
301.978	2
302.2221	2
303.179	5
303.4079	1
303.5194	1
303.6913	1
303.9647	1
304.1618	2
304.8986	1
305.1934	4
305.2949	2
306.0153	1
306.1959	1
306.931	1
307.0512	1
307.2292	2
308.0189	1
308.1238	1
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308.6074	1
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309.2405	2
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311.1277	2
311.3098	1
311.4175	1
312.1241	2
312.2843	1
312.3933	1
313.1872	4
314.2092	2
314.968	1
315.1729	4
316.1348	1
316.2658	2
316.8965	1
317.2219	4
317.4674	1
317.8208	1
318.1795	2
318.4251	1
319.2171	4
319.3722	1
320.1025	1
320.2896	1
320.9533	1
321.2037	3
321.5793	1
322.1447	2
322.2659	1
322.7547	1
323.1151	2
323.2816	1
324.6819	1
325.0844	1
325.2783	2
325.7114	1
326.2845	1
327.155	4
327.2463	2
327.345	1
327.8236	1
328.2685	1
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330.1378	2
330.3707	2
330.549	1
331.265	6
332.2034	4
332.3951	1
333.2238	5
333.5593	1
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335.2512	4
335.3317	2
335.8432	1
335.9997	1
336.2641	1
337.026	1
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337.3478	1
337.8081	1
338.2165	2
339.0699	1
339.1699	1
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339.601	1
339.7416	1
340.2188	1
341.1578	1
341.3591	1
341.9264	1
342.129	2
342.2557	1
342.3637	1
342.607	1
342.7377	1
343.2344	6
343.3671	3
343.8625	1
344.1059	2
344.3313	2
344.438	1
344.5153	1
344.7114	1
345.1842	2
345.2896	1
345.4843	1
346.2374	3
347.2627	3
347.4449	1
348.0587	1
348.2942	4
349.0369	1
349.2578	2
350.7047	1
351.244	2
351.4042	1
352.6306	1
353.2543	1
353.7083	1
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355.1718	2
356.1254	1
356.321	2
356.4211	1
356.6146	1
356.7775	1
357.214	3
357.3802	3
357.6599	1
358.2894	3
358.4089	2
358.985	2
359.0945	2
359.2227	3
359.3369	1
360.2456	3
360.3411	1
360.4359	1
360.8079	1
361.0269	1
361.3094	1
361.821	1
362.2752	3
363.1483	1
363.2832	2
363.3807	1
363.5645	1
364.0809	1
364.3341	1
365.0544	1
365.2582	1
365.3784	1
366.1884	1
367.1147	1
367.3038	2
367.8927	1
368.2149	1
369.337	2
369.7383	1
370.1309	1
370.563	1
370.6691	1
371.1205	1
371.2688	2
371.6321	1
373.0794	1
373.2257	1
373.3593	1
373.5711	1
374.2284	1
374.4008	2
375.0589	1
375.2099	2
375.3241	2
375.7357	1
376.158	1
376.3217	1
377.0709	1
377.1885	1
377.3289	1
377.7512	1
378.3033	1
379.203	1
379.445	1
380.1296	1
381.3324	2
382.9219	1
383.2075	2
383.992	1
384.0856	1
384.2348	2
384.3618	1
385.0903	1
385.2181	1
385.313	1
385.4937	1
386.1353	1
386.3433	1
387.2552	4
387.3563	1
387.5316	1
387.9993	1
388.3593	1
389.1463	1
389.3009	1
389.4147	1
389.9716	1
390.1302	1
390.3129	1
390.9127	1
391.2454	2
391.3839	1
392.2254	1
393.2739	2
393.3676	1
394.1926	3
394.4169	3
395.1187	1
395.414	1
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396.0583	1
396.2331	3
397.0811	1
397.3383	2
397.8293	1
398.2145	2
398.3452	3
398.52	1
398.7438	1
399.1799	2
399.3843	2
400.2347	1
400.5162	1
401.1413	2
401.3398	3
401.4996	1
402.0051	1
402.213	4
403.081	1
403.3103	3
403.4053	1
404.1503	1
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404.7047	1
404.9542	1
405.2425	1
406.013	1
406.2699	1
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409.1647	1
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409.5341	1
409.87	1
410.3143	1
410.5392	1
410.6549	1
410.922	1
411.2432	3
411.363	2
411.6213	1
412.3007	3
412.6046	1
413.2518	5
413.3495	4
413.5209	3
414.2827	3
414.3771	2
414.4729	1
414.977	2
415.0801	1
415.2434	2
415.4195	3
415.5293	1
416.3154	2
416.5169	1
416.6941	1
416.8906	1
417.2115	2
417.3413	2
417.7933	1
418.1664	1
418.7883	1
419.1234	1
419.3246	1
420.3486	1
420.998	1
421.6147	1
422.0422	1
422.2214	1
422.7065	1
422.8068	1
422.9018	1
423.0255	1
423.2864	1
423.5587	1
423.9321	1
424.0666	1
424.2264	1
424.3556	2
424.4974	1
424.7624	2
424.9698	2
425.1465	2
425.3659	2
425.6684	2
426.0699	1
426.286	2
426.4266	1
426.5731	1
426.8589	1
427.2698	9
427.4699	6
427.751	1
427.8889	1
428.0676	2
428.3079	2
428.4939	1
429.1044	1
429.2329	2
429.3601	3
429.4471	2
430.2631	1
430.4111	1
430.7438	1
430.9687	1
431.0537	1
431.2211	1
433.3543	3
433.6376	1
434.6642	1
435.1223	1
435.6152	1
435.8362	1
436.1443	1
436.5294	1
436.9306	1
437.151	1
437.3111	1
437.6373	1
437.9327	1
438.202	1
438.332	1
438.6013	2
438.7922	2
438.8947	1
438.9899	1
439.2397	2
439.3965	1
439.5546	1
439.7496	1
439.9198	2
440.0665	1
440.1656	1
440.3888	3
440.5603	1
440.6675	1
441.2069	5
441.3717	2
441.95	1
442.2402	3
442.5082	1
442.7589	1
442.9432	1
443.2649	1
443.5718	1
443.8633	2
444.2876	1
444.4612	1
444.8238	2
445.1743	1
445.3587	2
445.5833	1
446.2784	4
446.511	1
446.9561	1
447.3496	1
447.5923	3
447.7479	1
447.9423	2
448.1474	2
448.4371	2
448.8467	1
449.1257	2
449.2665	2
449.3899	1
449.7083	1
450.0765	1
450.3575	1
450.4983	1
450.6284	1
450.879	1
451.2903	1
451.3593	1
451.6258	1
451.7973	1
452.0451	1
452.3935	1
452.7726	1
453.0734	1
453.4143	2
453.5758	1
453.829	1
454.0172	1
454.1559	1
454.2892	1
454.4333	2
454.7709	2
455.2292	2
455.6788	1
456.1552	1
456.385	1
457.0832	2
457.3425	2
457.4578	1
457.8652	1
458.3604	5
458.6741	1
459.0078	1
459.2987	2
459.5219	2
459.8302	1
460.357	94
460.7531	4
460.9683	3
461.1901	2
461.3041	3
462.2479	1
462.3645	1
462.7413	2
462.9558	1
463.2152	1
463.6456	1
463.8642	1
464.1075	1
464.3858	1
464.7693	2
465.0375	3
465.2621	6
465.4901	2
465.6825	4
465.9728	2
466.1485	2
466.4013	2
466.6421	1
466.8372	1
467.3086	5
467.552	2
468.0912	3
468.3608	4
468.7968	2
468.9396	2
469.3755	3
469.5305	2
469.666	1
469.8685	2
470.3816	5
470.5976	1
470.7673	1
471.2174	2
471.3864	1
471.4824	1
471.6802	2
472.3766	4
472.549	2
472.8247	1
473.3654	7
474.0544	1
475.3252	1
478.4098	1
478.6322	1
478.9833	1
479.1763	2
479.315	1
479.5555	2
480.123	4
480.3602	8
480.5298	3
481.025	2
481.2434	4
481.3734	3
481.7051	1
482.3445	8
482.51	6
482.6816	1
483.3605	79
483.7861	1
484.093	2
484.2298	2
484.3451	3
484.4992	2
484.8263	1
484.9671	1
485.3706	1
485.7976	1
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488.3685	1
488.76	1
491.1443	1
491.3817	1
492.2716	1
493.2802	1
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493.6229	1
494.3426	4
494.4787	1
495.1266	1
495.3211	1
496.1965	2
496.3333	2
496.4869	3
496.9296	1
497.3824	5
497.6165	2
498.1123	1
498.3183	1
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499.0113	1
499.1582	1
499.3011	1
499.5641	1
499.7513	1
500.3961	1
500.7047	1
501.8501	1
504.1461	1
505.6235	1
506.2093	1
508.0712	2
508.327	2
508.5245	1
508.6752	1
509.2008	2
509.4894	2
510.3278	3
510.6023	1
510.8267	1
511.0095	1
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511.6269	1
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512.1152	1
512.2839	1
512.5338	1
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516.0522	1
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517.3551	1
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518.3929	1
518.7117	1
519.2819	4
519.4816	3
519.6283	1
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520.1771	1
520.4316	1
521.499	1
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523.0369	1
523.1468	1
523.3754	3
523.5831	1
523.7366	1
523.9825	1
524.1111	1
524.3759	1
524.6386	1
524.9047	2
525.028	1
525.2712	1
525.3959	1
525.8256	1
526.1124	1
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526.5709	1
526.8738	1
527.032	1
527.2177	2
527.4871	1
527.6935	1
527.9181	1
528.1567	2
528.3304	1
528.4517	1
528.6132	1
528.7513	2
529.0563	2
529.3748	1
529.5162	1
529.6637	1
529.9171	2
530.3408	1
530.6243	3
531.0011	2
531.2438	3
531.6005	3
531.8954	5
532.4345	6
532.9125	7
533.1043	7
534.4299	52
534.9026	5
535.0938	5
535.4612	7
535.8052	5
536.3451	13
536.8635	8
537.4275	44
537.634	19
538.3328	6
538.6514	4
539.0632	4
539.3536	4
539.5944	3
539.9432	5
540.2249	6
540.4825	5
540.6918	3
540.8909	3
541.2283	4
541.8938	6
542.0944	5
542.1815	3
542.4532	3
542.9939	5
543.501	7
544.0317	5
544.4041	8
544.7442	6
545.1568	8
545.6774	7
546.4584	11
546.7621	13
552.4194	999
553.1288	272
553.8002	136
554.6946	67
555.3143	36

NAME: 2,6-Cyclolycopene-1,5-diol; FAB-EBEB; MS2; m/z
PRECURSORMZ: 570.44
PRECURSORTYPE: [M]*+
INSTRUMENTTYPE: FAB-EBEB
INSTRUMENT: JMS-HX/HX 110A, JEOL
Authors: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
License: CC BY-SA
SMILES: C(C=CC=C(C)C=CC=C(C)C=CC(C(C)(O)1)C(CC1)C(C)(C)O)=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C
INCHI: InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
INCHIKEY: InChIKey=VDFVQEJGOSCZNZ-HNNISBQLNA-N
COLLISIONENERGY: 3
FORMULA: C40H58O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CA000186; CHEMSPIDER 8069964; PUBCHEM 9894294;
Comment: PrecursorMz=570.44, PrecursorType=[M]*+, InstrumentType=FAB-EBEB, CE=3 kV
Num Peaks: 1051
13.9863	1
14.9941	3
25.9772	4
26.9879	24
27.9977	2
29.007	21
30.9813	9
36.9625	2
37.9697	5
38.993	51
40.0018	6
40.8052	1
41.0001	192
41.9991	3
42.9809	317
43.9968	2
44.9863	6
48.9652	1
49.9694	12
50.9821	34
51.9913	10
52.9887	69
54	5
55.0103	140
56.0033	2
57.0072	17
58.0029	8
59.0099	244
60.0089	1
60.9717	5
61.9686	5
62.9751	24
63.2051	1
63.9881	4
64.9941	42
65.9974	8
66.9995	91
67.9986	4
69.0208	586
69.3222	1
70.0148	3
71.0003	92
72.0127	1
73.0217	2
73.9467	4
74.9766	6
75.2138	1
75.4489	1
75.979	5
76.1634	1
76.5355	1
76.9903	150
77.2349	1
77.9954	31
78.3807	1
79.0082	171
79.581	1
80.0128	23
81.0268	240
81.4787	1
82.0129	9
83.0325	35
84.0197	2
85.0221	14
85.9756	1
86.9644	4
87.9755	2
88.9782	12
89.2132	2
89.3712	1
89.5836	1
89.9869	6
90.1796	1
90.4722	2
91.0047	304
91.3251	1
92.0169	33
92.5829	1
93.0352	320
93.379	1
93.6657	1
94.0494	14
95.0584	175
96.0401	3
97.0429	20
97.9882	1
99.0251	4
101.0084	5
101.6741	1
102.0106	14
102.2638	1
102.5604	1
103.0209	55
103.4123	1
104.0257	23
104.3096	1
105.0348	453
105.4843	1
105.5634	1
106.0463	33
106.476	1
107.0632	238
107.3093	1
108.0559	10
109.061	76
109.4506	1
110.0445	2
111.0423	10
112.6054	1
113.0388	7
113.3862	1
113.9965	3
114.9936	129
115.2802	1
115.6042	2
116.0187	53
116.6214	2
117.0233	174
117.3544	1
118.0229	35
118.503	1
118.6693	1
119.0298	359
119.4134	1
119.5621	1
120.0381	27
121.0511	128
121.3039	1
122.0342	6
123.0531	32
124.0741	2
125.0266	15
125.9996	6
126.249	1
126.3791	1
126.9866	46
127.9993	151
128.6209	4
129.0043	207
129.3814	1
129.4915	1
129.6628	1
130.0099	88
131.0102	222
131.3283	1
131.5044	1
132.0299	66
132.4904	1
133.0327	251
133.4931	1
133.6529	1
134.0269	14
134.3014	1
134.5817	1
135.0404	62
135.2933	1
136.037	3
137.0452	9
138.0181	2
138.171	1
138.5107	1
139.0141	28
139.5197	1
140.0112	6
140.3941	2
140.9879	114
141.3652	1
141.5513	1
142.0106	136
142.5419	2
143.0206	296
143.5624	1
144.0206	78
144.2498	2
145.0379	319
145.4568	1
145.6509	1
146.0393	20
146.3457	1
146.6443	1
147.0508	71
147.3798	1
148.0317	5
148.7609	1
149.0556	11
149.361	1
149.962	2
150.2999	1
150.5358	1
151.0294	13
151.3663	1
152.0034	48
152.9994	66
153.3475	1
154.0214	35
154.4584	1
155.0443	159
155.35	1
155.4612	1
155.5757	1
156.049	98
157.0625	277
157.4237	1
157.6948	1
158.0748	42
158.3779	1
158.508	2
159.0781	148
159.3669	2
159.6232	2
159.7108	1
160.0735	7
160.4223	1
160.6071	1
161.0937	36
161.6018	1
162.0748	2
162.6885	1
163.0673	9
164.0466	6
165.0361	90
165.3356	1
166.0602	35
166.3099	1
167.0632	90
168.0694	44
169.0875	174
169.3635	2
170.0951	54
171.0973	129
171.6428	2
172.109	19
172.6168	1
173.1021	56
173.3895	1
173.6436	1
173.8162	1
174.1072	4
174.6525	1
174.7943	1
175.1096	19
176.039	7
176.244	1
176.5663	1
177.079	12
177.5577	2
178.0385	42
178.3847	1
179.051	86
180.0642	37
180.3752	1
181.0572	103
181.4416	1
182.0703	42
182.3743	1
182.5444	1
183.0739	137
183.368	1
183.6326	1
184.0816	31
184.3665	1
184.5315	1
185.0859	78
185.6897	1
186.0948	11
186.3429	1
187.0922	25
187.6009	1
188.0659	4
188.4297	1
188.5485	1
189.034	18
189.3427	2
189.7142	1
190.048	8
191.0369	34
191.2912	1
191.584	1
192.0521	33
192.4114	1
193.0401	69
193.4639	1
194.0571	40
194.452	1
195.0631	110
195.3796	1
196.0664	32
196.6685	1
197.0769	117
197.5532	1
198.0758	22
198.4356	1
198.6223	1
199.0894	43
199.4895	1
200.0676	8
200.4156	1
200.5311	1
200.6901	1
201.0919	13
201.4597	1
202.0126	18
203.0331	25
203.5626	1
204.0378	12
204.2489	1
205.0246	32
205.4068	1
206.0494	26
206.412	1
207.0638	63
207.608	1
208.0609	25
208.3386	1
209.0756	92
210.0805	18
210.2949	1
210.5859	2
211.0927	47
212.0925	11
212.3898	1
212.722	1
213.0995	17
213.4852	1
214.0735	4
214.5093	1
215.052	20
215.3422	1
215.579	1
215.7173	1
216.0699	10
216.3171	1
216.4637	1
217.0486	22
217.3315	1
217.4254	1
218.0867	12
218.6179	1
219.071	30
219.4646	1
219.6717	1
220.0901	16
220.4241	2
220.6849	2
221.102	53
221.38	1
221.5824	1
221.6806	1
222.1048	14
222.3554	1
222.6205	1
223.1225	47
223.5504	1
223.7565	1
224.1192	10
224.379	1
224.5157	1
224.6311	1
225.1439	23
225.511	1
226.1181	5
226.4901	2
226.7556	1
227.1133	8
227.4896	1
227.7339	1
228.0773	5
228.3773	1
229.0872	18
230.0948	8
230.4283	1
231.0932	19
231.4206	1
231.5451	1
232.105	12
232.5825	1
233.1097	31
233.6748	1
234.1216	11
234.5492	1
235.1215	29
235.7263	1
236.1286	9
236.4256	1
237.132	22
238.1599	5
238.4902	1
238.6881	1
239.1227	13
240.0726	3
240.2479	2
241.1237	11
241.6794	5
242.0971	4
242.2214	2
242.5149	1
242.7815	1
243.1289	14
243.3858	1
243.6774	1
244.1161	5
244.2474	2
244.4512	1
244.8251	1
245.1182	17
245.7334	1
246.1261	8
246.4753	1
247.1289	25
247.6671	1
248.1375	8
248.6793	1
249.1472	24
249.5064	1
250.1246	6
250.3981	1
251.1619	12
251.6135	1
252.1539	6
252.4726	1
253.1441	10
254.1671	2
255.1682	10
256.1406	5
256.435	1
257.1292	8
257.3329	1
257.6017	1
258.1306	5
258.43	1
259.1316	12
259.6391	1
260.1516	5
261.1462	15
261.838	1
262.1488	6
262.3681	1
263.1753	17
263.3745	2
264.1646	5
264.541	1
265.1702	12
266.1677	5
266.3136	2
266.5088	1
267.1842	11
267.8216	1
268.149	4
268.7232	1
269.1563	8
269.6507	1
270.1431	4
270.6425	1
270.8637	1
271.1789	8
272.1544	3
273.1685	10
273.4154	1
273.7187	1
274.1493	4
274.3614	1
275.1887	11
275.9507	1
276.1887	3
277.1876	7
277.7126	1
278.2104	4
278.3685	1
278.4604	1
279.1973	5
280.2011	2
280.3607	1
281.1878	7
281.6806	1
281.806	1
282.1413	2
282.2758	1
283.1766	6
284.0126	1
284.1884	1
285.1719	10
285.977	1
286.2051	2
287.1793	7
288.1718	2
288.3527	1
289.1693	6
290.2323	2
290.408	1
290.5801	1
290.8339	1
291.2076	6
291.594	1
292.2502	3
293.1856	4
294.2607	1
295.184	5
296.1081	1
296.3112	1
297.1769	4
298.1825	2
299.1338	3
299.6738	1
300.2264	2
301.1788	7
302.2167	1
302.3684	1
303.1989	6
304.2092	2
305.1925	2
306.1879	2
306.332	1
307.0869	2
307.2332	3
307.4067	1
308.2276	1
308.427	1
309.1536	3
310.2205	1
311.1707	2
312.1729	2
313.1514	3
313.3063	2
314.1302	1
314.2942	1
315.1694	4
316.0939	2
316.2937	2
317.2429	5
317.672	1
318.1993	2
319.2351	6
319.4287	1
320.1905	1
321.247	4
321.3853	2
322.254	1
323.1832	1
324.0367	1
325.198	3
325.3826	1
326.174	1
327.2036	3
328.0768	1
328.2981	1
329.2234	5
330.2311	2
331.239	4
331.9538	1
332.2652	4
333.2704	6
334.3031	2
335.256	3
335.4314	1
336.1262	1
336.2778	1
336.9544	1
337.2099	2
338.2342	1
339.1807	1
339.3702	1
339.7825	1
340.2741	2
341.2159	3
341.3831	1
341.6037	1
342.2549	2
343.2224	6
343.4163	1
344.2512	2
345.2147	4
346.2509	4
347.2224	3
347.4256	2
348.2835	3
349.2083	2
350.238	1
351.1715	1
352.1065	1
352.7096	1
353.1719	1
354.1797	1
354.5908	1
354.9068	1
355.294	4
356.3042	2
357.2618	5
358.304	3
358.9182	1
359.2743	4
360.2757	1
361.2816	2
362.208	2
362.3706	1
362.9381	1
363.1979	2
363.3324	2
363.938	1
364.2211	1
364.3295	1
365.1753	1
365.3239	1
366.0191	1
366.1706	1
367.1674	1
367.3823	1
369.2523	1
369.4285	1
370.1494	1
370.4053	1
370.9417	1
371.0516	1
371.2504	2
371.4217	1
373.0488	1
373.3024	2
373.5002	1
374.2297	2
375.2128	2
375.3685	1
376.3102	1
377.2104	1
377.3795	1
378.2016	1
378.3813	1
379.3163	1
380.2676	3
380.4178	1
381.255	1
381.3896	1
381.9775	1
382.0868	1
382.3828	1
383.1865	2
383.369	2
384.2369	2
384.3836	1
385.2918	3
385.4519	1
386.296	2
387.2947	3
388.3147	2
389.2233	1
389.4611	1
389.7278	1
391.1517	1
391.3726	1
393.3275	1
394.0976	1
394.8438	1
395.2462	1
395.4467	1
396.3116	1
396.9189	1
397.3002	2
397.428	1
398.2366	1
398.3962	1
399.3101	2
399.5679	1
400.2849	1
400.4862	1
401.2922	3
401.4512	1
402.2171	1
402.4255	1
403.1285	1
403.3144	1
403.4465	1
404.1094	2
404.2225	1
404.3801	1
405.7247	1
406.3199	1
406.59	1
408.3484	1
409.1913	1
409.4065	2
409.7938	1
410.3327	1
411.2358	4
411.4052	2
411.8575	1
412.2971	9
412.6323	1
413.3034	3
413.4933	1
414.0529	1
414.3	3
415.2098	2
415.37	2
416.1253	1
416.3329	1
416.928	1
417.3657	4
418.2843	1
418.4142	1
418.542	1
419.2616	1
419.412	1
420.2757	1
421.2665	1
422.2842	1
423.3365	1
424.1555	1
424.3241	1
424.7565	1
425.3188	4
426.3369	4
426.5062	2
426.9006	1
427.3445	4
427.5759	2
427.885	1
428.2287	1
428.4496	1
429.132	1
429.3938	1
429.6416	1
430.2295	1
430.3806	1
430.7038	1
431.1944	1
431.4245	1
432.295	1
432.8915	1
433.2657	2
433.4175	1
433.5298	1
434.2337	2
434.5077	1
435.0457	1
435.2187	1
435.3677	1
436.5174	1
437.4984	1
437.7491	1
437.9702	1
438.2393	1
438.3849	1
438.6505	1
439.2692	2
439.3759	1
439.5016	2
439.7828	1
439.91	1
440.3713	1
440.6249	1
440.839	2
441.27	3
441.778	2
442.2987	7
443.0385	8
443.8406	3
444.2583	2
444.5219	1
444.7862	1
445.0957	1
445.288	1
445.5573	1
445.9269	1
446.2457	3
446.4026	2
446.58	1
446.7681	1
446.9102	1
447.4333	2
447.8687	1
448.2187	1
448.5552	1
448.7828	1
449.055	1
449.2791	1
449.5747	1
449.9989	1
450.2817	1
451.2745	2
451.8331	1
452.2871	1
453.2624	3
453.4477	1
454.1939	2
454.4315	1
454.5702	1
454.7307	1
454.9649	1
455.2648	2
455.8781	2
456.2403	2
456.4985	2
457.1359	4
457.8213	3
458.1216	3
458.453	2
458.6389	1
459.0304	1
459.4106	2
459.5916	2
459.8226	1
460.3661	2
460.6552	1
461.2525	1
461.5699	1
461.7805	1
462.1898	1
462.4421	1
462.7023	1
462.9469	1
463.0685	1
463.2176	1
463.6156	2
463.9189	2
464.3686	5
464.7588	3
465.8173	8
466.2182	5
466.7881	2
467.2442	4
467.4988	3
467.9076	1
468.3913	4
468.6487	1
468.9436	1
469.0971	1
469.438	3
469.7711	1
470.0456	1
470.3285	2
470.5067	2
470.6602	1
470.8258	1
470.9771	1
471.398	2
471.8274	1
472.3275	2
472.6508	1
472.9373	1
473.3243	2
473.63	2
473.8719	1
474.0446	1
474.3976	1
474.5788	1
474.8632	1
475.1434	1
475.4243	1
475.8524	2
476.3626	6
476.5254	2
477.3392	2
477.6789	3
478.3795	121
478.8056	3
479.2592	2
479.7193	1
480.0385	1
480.2155	1
480.408	2
480.6402	1
481.3325	2
481.559	2
481.7211	1
482.0255	1
482.451	3
483.3586	15
483.5696	9
483.7693	2
484.0072	2
484.2758	2
484.48	2
484.7112	1
484.9218	1
485.4583	3
485.956	1
486.2826	6
486.4565	6
486.6827	2
486.928	1
487.3875	3
487.6138	1
487.8874	1
488.1101	1
488.2932	1
488.4473	1
488.9889	1
489.3064	1
490.4109	2
490.5706	1
491.4298	8
492.8181	1
493.3853	3
493.879	1
494.3776	5
494.5785	3
494.681	1
494.9817	1
495.3077	1
495.5376	1
495.8814	1
496.0427	1
496.3752	3
496.5562	2
496.7628	1
496.9651	2
497.362	2
497.7079	1
497.8261	1
497.9527	1
498.3843	4
498.6029	2
498.9546	1
499.2786	1
499.5941	1
499.7159	1
500.3583	9
500.7921	1
501.3752	58
501.8132	1
502.0623	2
502.3085	2
502.5555	2
503.0311	1
503.2795	1
503.6341	1
503.7919	1
504.9342	1
505.5245	1
507.2021	1
508.572	1
508.9104	1
509.4144	2
509.8024	1
510.3737	17
511.3949	5
511.6675	1
511.777	1
512.3802	4
513.415	1
513.5732	1
513.9399	1
514.2006	2
514.3976	3
514.5587	1
514.801	1
515.4057	4
515.5449	2
515.7914	1
516.2775	2
516.5552	1
519.363	1
520.387	1
521.2788	1
522.2039	1
522.4605	1
523.1368	1
523.6083	1
523.8479	1
524.4557	1
524.9216	1
525.2496	1
525.4758	1
525.7359	1
526.2512	2
526.4393	1
526.575	1
526.8719	1
527.3583	2
527.5972	1
527.7719	1
528.3148	2
528.5015	2
528.6796	2
528.8557	1
529.0105	1
529.1894	1
529.4269	1
529.7515	1
530.0004	1
530.653	2
531.0433	1
531.1904	1
531.3983	1
531.5178	1
531.6917	1
531.7935	1
532.1959	1
532.8359	1
533.176	1
533.3458	2
533.5607	1
533.8054	1
534.4355	5
534.5954	3
534.7531	1
535.1216	1
535.3564	1
535.8423	1
536.0467	1
536.4584	1
536.9634	1
537.4309	6
537.7011	2
537.9586	1
538.2557	1
538.562	1
539.1329	1
539.8113	1
539.9712	1
540.3928	10
540.7126	3
541.1314	3
541.6649	4
542.4523	3
542.8655	4
543.2476	3
543.4005	2
543.8349	4
544.3875	4
544.7958	4
545.2742	5
545.6677	3
546.134	5
546.5925	4
546.8947	4
547.1665	4
547.8381	6
548.6166	8
551.4805	22
552.4786	270
552.9515	16
553.452	11
554.3325	20
554.6315	9
555.4357	21
555.9968	8
556.5396	6
557.2464	6
557.8302	6
558.2324	6
558.9336	6
559.7557	8
560.6428	7
561.6155	8
570.4315	999
571.3432	279
572.1445	121
572.9714	61
573.8449	28
574.7737	16
575.5151	10
575.8008	7

NAME: Betaine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 118.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: [O-1]C(=O)C[N+1](C)(C)C
INCHI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
INCHIKEY: InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000002; CAS 107-43-7; HMDB HMDB00043; KEGG C00719;
Comment: PrecursorMz=118.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 36
55.3	3
56.4	7
57.2	16
58.1	494
59.1	922
60.2	32
61.2	17
62.2	3
69.1	5
70.4	2
71.2	26
72.2	36
73.2	12
74.5	86
75.2	41
76.1	31
81.3	12
82.3	3
83.2	12
84.8	9
85.2	18
86.2	12
87.2	44
88.1	4
89.2	64
90.2	14
91.2	33
92	2
97.2	7
99.1	97
100.1	62
101.1	43
102.2	42
103.3	6
118.1	999
119.2	72

NAME: Urea; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 121.2
PRECURSORTYPE: [2M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NC(N)=O
INCHI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
INCHIKEY: InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: CH4N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000006; CAS 57-13-6; HMDB HMDB00294; KEGG C00086;
Comment: PrecursorMz=121.2, PrecursorType=[2M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 8
61.1	999
61.9	3
74.1	26
75.2	2
78.1	11
93.2	3
102.1	28
103.1	3

NAME: DSGEGDFXAEGGGVR; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 733.5
PRECURSORTYPE: [M+2H]2+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(C(NC(=O)C(Cc(c1)cccc1)NC(=O)C(CC(O)=O)NC(CNC(C(NC(CNC(=O)C(NC(=O)C(N)CC(O)=O)CO)=O)CCC(O)=O)=O)=O)CC(C)C)NC(C(=O)NC(CCC(O)=O)C(=O)NCC(NCC(=O)NCC(=O)NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)C
INCHI: InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64)
INCHIKEY: InChIKey=JAMFMQAPZKXSKC-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C60H92N18O25
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000007; CAS 1026094-79-0 107012-96-4; CHEMSPIDER 21403111;
Comment: PrecursorMz=733.5, PrecursorType=[M+2H]2+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 263
224.1	2
227.2	3
242.1	15
243.2	3
244.2	8
245.2	3
251.1	2
256.2	2
260.1	5
271.2	3
272.1	4
274.3	22
275.3	3
284.2	5
296.2	4
299.1	2
302.1	7
308.1	3
313.3	2
314.3	3
320	2
325.2	4
326.1	3
331.2	58
332.3	7
341.2	5
343.2	4
353.1	13
354.1	3
357.2	2
359.1	14
360.1	3
361.1	11
371.1	31
372.1	7
376.1	2
382.2	3
388.3	106
389.2	83
390.2	10
392.1	2
393.1	2
394.3	2
399.2	2
400.1	3
403.3	2
410.2	18
411.3	8
412.2	3
415.1	4
417.1	2
420.1	2
421.2	2
427.5	11
428.2	30
429.2	5
431.1	3
433	2
435.2	2
436.2	3
438	4
445.2	657
446.2	142
447.3	17
454.2	3
456.1	4
457.1	3
461.2	3
462.2	1
463.4	2
479.2	3
480.2	3
488.2	3
489.2	5
490.1	1
491.1	3
497.2	3
498.2	2
500	3
504.2	2
506.2	7
507	17
508.1	4
515.1	2
516.1	3
518.2	3
525.1	35
526.2	11
530.2	2
533	3
534.2	2
536.3	2
539.3	4
541.1	2
543.1	81
544.1	23
545.2	5
548.2	3
549.3	1
551.1	2
556.3	23
557.3	9
558.3	3
561.1	110
562.1	28
563.2	4
564.4	3
574.3	635
575.3	161
576.3	25
583.2	3
584.2	1
585.1	4
586.1	3
587.1	2
593.2	9
594.3	5
595.2	6
597.1	15
601.2	4
602.3	4
603.5	30
604.2	32
605	6
605.9	3
609.3	8
610.3	7
611.2	2
613.3	2
614.5	5
615.2	8
616.1	4
619.2	11
620.2	5
621.2	2
622.1	2
623.4	43
624.5	5
625.4	1
627.3	33
628.3	11
629.3	4
632.4	297
633.4	40
634.3	6
635.3	4
636.3	3
637.2	2
638.2	7
639.3	3
645.3	999
646.3	273
647.3	43
649.2	4
652.1	2
654.2	6
655.4	14
656.2	8
657.1	4
658.9	3
660.1	3
662.1	5
663.2	5
664.1	3
666.9	18
667.8	6
670.2	4
671.2	6
672.2	36
673.2	11
674.2	4
675.9	43
676.7	10
678.7	2
680	9
680.7	7
681.3	7
685.9	2
687.1	2
688.2	20
689.3	15
690.2	142
691.1	46
692.2	8
693.2	3
694	2
697.2	3
698.1	8
699.2	4
700.4	2
701.4	4
702.1	2
703.1	2
706.2	23
708.1	198
709.2	68
710.2	14
713.3	2
715.4	147
716.1	75
717.2	8
718.2	2
720.4	4
722.2	5
724.3	40
725.2	3
740.4	8
741.3	6
742.2	4
744.1	4
758.4	460
759.4	179
760.4	30
761.3	6
769.1	2
776.4	4
777.3	6
778.3	3
785.1	37
786.2	20
787.1	10
788.1	4
793.1	10
803.1	246
804.2	89
805.2	18
821.1	429
822.2	140
823.3	26
856.2	26
857.2	11
858.2	3
874.2	154
875.2	62
876.3	15
892.2	268
893.2	115
894.2	26
905.4	290
906.4	150
907.4	35
1020.6	144
1021.3	295
1022.2	156
1023.2	28
1059.5	22
1060.3	31
1061.2	16
1062.4	4
1077.4	369
1078.4	230
1079.4	75
1135.2	42
1136.2	20
1137.2	5
1192.5	22
1193.4	8
1194.3	4
1273.3	47
1274.3	24
1291.3	99
1292.3	52
1293.3	24

NAME: ParaXanthine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 181.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(N1)N(C)C(=O)c(n(C)2)c(nc2)1
INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIKEY: InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000013; CAS 611-59-6; HMDB HMDB01860; KEGG C13747;
Comment: PrecursorMz=181.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 27
105.2	2
112.3	2
121.2	2
122	1
123.1	6
124.1	999
125.1	64
133.3	1
134.2	2
135.2	3
138.2	1
139.1	2
142.1	27
143.1	2
148.1	4
149	64
149.9	3
151.1	2
152.1	3
153.2	2
162.1	2
163.1	100
164.2	7
165.2	2
166.1	2
181.1	393
182.2	44

NAME: Kynurenine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 209.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)[C@@H](N)CC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIKEY: InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N
COLLISIONENERGY: 40
FORMULA: C10H12N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000014; CAS 2922-83-0; HMDB HMDB00183; KEGG C00328;
Comment: PrecursorMz=209.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 8
94.2	17
136.2	10
163.1	26
164.2	1
174.2	1
191	5
192.1	999
193.1	2

NAME: gamma-Glutamylleucine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 261.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(C)CC(C(O)=O)NC(=O)CCC(N)C(O)=O
INCHI: InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
INCHIKEY: InChIKey=MYFMARDICOWMQP-YUMQZZPRSA-N
COLLISIONENERGY: 40
FORMULA: C11H20N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000016; CAS 2566-39-4;
Comment: PrecursorMz=261.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 12
86.2	219
87.2	2
130.1	10
132.1	999
133.2	6
148.1	8
198.1	55
215.1	6
225.2	6
243.1	57
244.1	288
245.2	4

NAME: Phenylalanine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 166.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 40
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000018; CAS 63-91-2; HMDB HMDB00159; KEGG C00079;
Comment: PrecursorMz=166.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 7
120.1	999
121.1	12
131.1	3
133	2
148.1	5
149	41
150.1	1

NAME: Cotinine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 177.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(C2)N(C)C([H])(C2)c(c1)cncc1
INCHI: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
INCHIKEY: InChIKey=UIKROCXWUNQSPJ-VIFPVBQESA-N
COLLISIONENERGY: 40
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000019; CAS 486-56-6; HMDB HMDB01046;
Comment: PrecursorMz=177.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 44
56.2	5
60.2	5
68.1	7
69.2	3
70.2	10
71.3	2
80.1	645
81.2	35
82.2	3
84.2	2
94.2	13
95.2	2
98.1	716
99.1	44
103	6
106.2	3
108.1	2
110.1	6
118.2	120
119.2	23
120.1	34
121.2	4
122.2	2
130.1	6
131.1	3
132.1	6
133.1	3
134.1	8
135.2	6
136.2	5
144.1	1
146.1	999
147.1	104
148.1	38
149.1	350
150.1	26
158.1	4
159.1	37
160.1	31
161.2	6
162.1	3
163.1	2
177.1	867
178.1	138

NAME: cis-Aconitic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 192
PRECURSORTYPE: [M+NH4]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)CC(C(O)=O)=C([H])C(O)=O
INCHI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIKEY: InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N
COLLISIONENERGY: 40
FORMULA: C6H6O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000021; CAS 585-84-2; HMDB HMDB00072; KEGG C00417;
Comment: PrecursorMz=192, PrecursorType=[M+NH4]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 3
157	20
173.2	2
175	999

NAME: Decanoylcarnitine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 316.3
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCCCCCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
INCHI: InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1
INCHIKEY: InChIKey=LZOSYCMHQXPBFU-UHFFFAOYNA-O
COLLISIONENERGY: 40
FORMULA: C17H34NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000025; CAS 1492-27-9; HMDB HMDB00651;
Comment: PrecursorMz=316.3, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 11
95.1	19
137.2	10
144.1	35
155.1	229
156.2	3
173.2	13
237.7	2
238.6	8
239.3	10
257.2	999
258.2	20

NAME: N-alpha-Acetyl-L-ornithine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 175.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NCCCC(NC(C)=O)C(O)=O
INCHI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIKEY: InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N
COLLISIONENERGY: 40
FORMULA: C7H14N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000027; CAS 6205-08-9; HMDB HMDB03357; KEGG C00437;
Comment: PrecursorMz=175.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 19
70.2	45
71.2	2
90	2
98.1	8
112.1	999
113.1	27
115.1	34
116.2	22
129	581
130.1	12
133.2	2
138.5	4
139.2	16
140	18
141	3
157.1	219
158.2	26
159.2	1
175.2	3

NAME: Choline; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 104.2
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OCC[N+1](C)(C)C
INCHI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIKEY: InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H14NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000030; CAS 62-49-7; HMDB HMDB00097; KEGG C00114;
Comment: PrecursorMz=104.2, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 19
56.2	1
57.1	2
58.2	13
59.2	5
60.2	345
61.2	10
70.1	3
71.1	2
72	5
73.2	4
74.1	4
75.2	4
76.2	2
85.2	6
86.2	5
89.1	2
103.1	5
104.1	999
105.2	82

NAME: Indoleacetic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 176.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000032; CAS 87-51-4; HMDB HMDB00197; KEGG C00954;
Comment: PrecursorMz=176.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 4
130	999
131.1	4
157.9	20
176.1	3

NAME: DL-beta-Hydroxybutyric acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 105.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(O)CC(O)=O
INCHI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
INCHIKEY: InChIKey=WHBMMWSBFZVSSR-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C4H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000033; CAS 625-72-9; HMDB HMDB00357; KEGG C01089; LIPIDMAPS LMFA01050005;
Comment: PrecursorMz=105.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 15
55.3	1
58.2	11
63.2	2
69.2	2
73.1	152
73.8	1
76.2	2
77.2	3
86.1	5
87.1	999
88	2
89.1	81
91.1	2
105.2	2
107.1	3

NAME: trans-4-Hydroxy-L-proline; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: [H]C(O)(C1)CC([H])(N1)C(O)=O
INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIKEY: InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N
COLLISIONENERGY: 40
FORMULA: C5H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000035; CAS 51-35-4; HMDB HMDB00725; KEGG C01157;
Comment: PrecursorMz=132.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 12
68.2	26
72.2	9
86.1	999
87.1	25
95.3	2
96	7
100.1	1
113.1	4
114.1	53
115.2	2
132.1	12
133.1	1

NAME: Acetylcarnitine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 204.2
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(=O)OC([H])(CC(O)=O)C[N+1](C)(C)C
INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1
INCHIKEY: InChIKey=RDHQFKQIGNGIED-MRVPVSSYSA-O
COLLISIONENERGY: 40
FORMULA: C9H18NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000036; CAS 5080-50-2; HMDB HMDB00201; KEGG C02571;
Comment: PrecursorMz=204.2, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 10
60.2	95
61.2	3
85.1	999
86.1	24
144.3	87
145	734
146.1	23
177.1	4
185	2
187.1	2

NAME: Citrulline; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 176.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NC(=O)NCCCC(N)C(O)=O
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H13N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000038; CAS 372-75-8; HMDB HMDB00904; KEGG C00327;
Comment: PrecursorMz=176.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 9
88.1	26
113.2	1
115.2	4
130.2	3
133.2	5
149.1	3
158.3	43
159.1	999
160.1	12

NAME: Isoleucine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCC(C)C(N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000039; CAS 73-32-5; HMDB HMDB00172; KEGG C00407;
Comment: PrecursorMz=132.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 3
86	999
87.1	3
89.1	1

NAME: Glycodeoxycholic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 450.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: C(C2([H])3)CC([H])(C1)C(C)(C(CC([H])(O)C(C(C([H])(C)CCC(=O)NCC(O)=O)([H])4)(C)C(CC4)3[H])([H])2)CCC1([H])O
INCHI: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIKEY: InChIKey=WVULKSPCQVQLCU-BUXLTGKBSA-N
COLLISIONENERGY: 40
FORMULA: C26H43NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000040; CAS 360-65-6; HMDB HMDB00631; KEGG C05464; LIPIDMAPS LMST05030002;
Comment: PrecursorMz=450.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 14
172.2	2
321.3	4
336.1	2
339.3	16
357.3	59
375.2	2
414.3	999
415	1
418.6	2
419.2	2
430.2	1
431.5	127
432.1	877
433.1	2

NAME: Arginine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 175.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NC(=N)NCCCC(N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H14N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000042; CAS 1119-34-2; HMDB HMDB03416 HMDB00517; KEGG C00062;
Comment: PrecursorMz=175.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 28
60.2	438
61.2	10
70.2	87
71.2	5
72.2	22
73.2	7
85.2	2
86.4	3
94.4	2
97.2	6
98.2	4
112.1	64
113.2	16
114.2	40
115.2	31
116.1	534
117.1	24
130.1	357
131.2	21
133.1	9
134.1	2
140.1	33
141.1	7
157.1	626
158.1	999
159.2	47
175.2	9
176.4	14

NAME: ADSGEGDFXAEGGGVR; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 769
PRECURSORTYPE: [M+2H]2+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: C(NC(=O)CNC(C(NC(C(CC(O)=O)NC(C(C)N)=O)=O)CO)=O)(CCC(O)=O)C(NCC(NC(C(NC(Cc(c1)cccc1)C(=O)NC(C(=O)NC(C)C(NC(C(=O)NCC(=O)NCC(=O)NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)CCC(O)=O)=O)CC(C)C)=O)CC(O)=O)=O)=O
INCHI: InChI=1S/C63H97N19O26/c1-29(2)19-37(57(102)73-32(6)53(98)76-35(15-17-48(91)92)55(100)70-24-43(85)68-23-42(84)69-25-46(88)82-51(30(3)4)61(106)77-36(62(107)108)13-10-18-67-63(65)66)79-58(103)38(20-33-11-8-7-9-12-33)80-59(104)39(21-49(93)94)75-45(87)27-71-54(99)34(14-16-47(89)90)74-44(86)26-72-56(101)41(28-83)81-60(105)40(22-50(95)96)78-52(97)31(5)64/h7-9,11-12,29-32,34-41,51,83H,10,13-28,64H2,1-6H3,(H,68,85)(H,69,84)(H,70,100)(H,71,99)(H,72,101)(H,73,102)(H,74,86)(H,75,87)(H,76,98)(H,77,106)(H,78,97)(H,79,103)(H,80,104)(H,81,105)(H,82,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)(H4,65,66,67)
INCHIKEY: InChIKey=JWICNZAGYSIBAR-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C63H97N19O26
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000043; CAS 1026094-80-3 25422-31-5; CHEMSPIDER 14654187;
Comment: PrecursorMz=769, PrecursorType=[M+2H]2+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 832
224.1	2
225.2	2
226.2	2
235.1	2
238.2	4
239.2	3
240.1	2
241	2
241.5	2
242.1	3
243.2	2
244.2	3
245.2	3
246.1	2
250.1	2
251.1	2
252	2
253.1	2
254.1	2
256.2	11
257.2	5
258.2	6
259.2	2
260.1	3
261.2	2
263.1	2
266.1	1
267.2	3
268.1	3
269.2	3
270.1	3
271.1	3
272.1	2
273.2	2
274.2	33
275.2	4
277	2
278.1	1
280.2	3
281.1	2
282	3
284.1	3
285.2	4
286.2	2
287.2	3
288.1	1
289.3	1
292.3	3
293.2	1
295.1	5
296.2	5
297.1	3
298.2	4
299.3	3
300.1	3
301.2	2
302.1	4
308.1	2
309.2	2
310.1	3
312.3	3
313.1	15
314.1	5
315.1	2
316.2	3
317	3
320.1	3
321.2	2
322.3	3
323.2	2
325.2	4
326.1	3
327.2	3
328.2	2
330	2
331.2	62
332.2	11
333.4	3
334.1	2
335.2	3
336.3	2
337.2	3
339.2	2
340.1	4
341.1	5
342.1	3
343.2	3
345.2	4
346.2	2
347.2	2
348.4	2
349.2	3
350.2	3
351.2	2
352	2
353.1	4
354.2	3
355.1	5
356.2	3
357.2	3
358.2	3
359.1	7
360.2	2
361.2	3
362.3	2
363.2	2
364.1	3
365.2	3
366.2	4
367.1	3
368.2	3
369.2	2
370.2	3
371.1	13
372.2	3
373.3	3
374.2	3
375.2	2
376.2	3
377.1	3
378.2	3
379.1	6
380.1	3
381.2	2
382.2	3
383.2	3
384.2	3
385.2	3
386.3	3
387.3	4
388.2	91
389.3	19
390.2	3
391.2	3
392.2	3
393.2	3
394.1	3
395.2	2
396.2	8
397.2	8
398.2	3
399.2	3
400.2	2
400.8	3
401.5	3
402.2	2
403.2	3
403.9	4
405.1	2
406.1	3
407	3
408.2	3
409.3	7
410.2	21
411.2	7
412.2	4
413.2	2
414.2	9
415.2	6
416.1	2
417	2
418.2	2
420.1	3
421.2	3
422.2	3
424.2	28
425.1	9
426.2	2
427.4	9
428.2	32
429.2	7
430.1	3
431.1	4
432.2	6
433.2	4
434.2	2
435.2	4
436.2	3
437.3	2
438.1	3
439.2	2
442.1	63
443.1	11
444	3
445.2	650
446.2	152
447.2	18
448.2	2
449.2	3
450	2
451	2
452.2	3
453.2	3
454.1	3
455.2	2
456.2	3
457.2	3
458.2	1
460.1	91
461.2	17
462.2	4
463.1	7
464.2	3
466.3	1
467.2	2
468.1	3
469.2	2
470.2	4
471.1	4
472.2	2
473.2	3
474.1	2
475.2	2
476.2	3
477.4	2
478.2	3
479.2	3
480	3
481.2	13
482.1	4
483.3	3
484.2	2
485.2	3
486.2	3
487.4	3
488.2	4
489.1	3
490.3	6
491.2	5
492.2	3
494.2	2
495.1	2
495.8	3
496.9	1
498.1	2
499.2	29
500.2	7
501.2	3
502.2	3
503.1	3
504.1	3
505.2	3
506.1	5
506.7	9
507.2	5
508.1	3
509.2	5
510.1	2
511.2	2
512	2
513.3	3
514.1	2
515.2	2
515.8	5
516.3	4
517.2	22
518.2	5
519.1	3
520.1	2
521.1	3
522	3
523.1	3
524.1	4
525.1	12
526.2	4
527.1	7
528.2	3
529.2	3
530.1	2
531.1	3
532.1	3
533.2	2
534.1	3
535.2	4
536.2	2
537.6	3
538.4	3
539.2	5
540	3
541.1	3
542.3	3
543.1	14
544.1	7
545.2	2
545.9	2
546.5	2
547.1	3
548.1	3
549.2	1
550.1	3
551.2	4
552.4	2
553.2	3
554.3	2
555.2	2
556.3	25
557.2	12
558.2	5
559.2	3
560.2	6
561.2	8
562.2	5
563.2	3
565.2	3
566.3	1
567.2	3
568.2	5
569.2	4
570.2	3
571.2	4
572.2	3
574.3	638
575.3	168
576.3	25
577.3	4
578.2	10
579.1	4
580.2	2
583.3	2
584.2	3
585.2	3
586.2	5
587.2	4
588.2	3
589.2	4
590.3	3
591.2	3
593.1	15
594.3	6
595	5
596.1	40
597.1	11
598.1	3
599.2	2
600.2	2
601.2	6
602.2	3
603	2
603.8	14
604.5	9
605.4	3
606.2	3
607.2	3
608.4	3
609.3	8
610.3	7
611.3	3
612.2	3
612.8	3
613.4	7
614.1	98
615.2	28
616.2	6
617.2	2
618.3	2
619.2	10
620.2	3
622.3	2
623.5	19
624.3	4
625.1	2
626.2	3
627.3	29
628.2	13
629.3	4
630.2	3
631	3
632.2	229
633.1	76
634.2	7
634.8	2
635.4	2
636.3	3
637.2	4
638.3	4
639.3	2
640.3	2
641.2	3
642.1	3
643.2	2
644.1	4
645.3	999
646.3	293
647.3	39
648.3	3
649.4	3
650.2	2
651.2	2
652.1	3
652.8	2
654.1	3
655.3	3
656.1	5
657	3
657.9	10
658.8	4
659.8	4
660.3	4
661.2	2
662.2	3
663.3	2
664.2	3
666.9	172
667.9	19
669	2
670.2	8
671.2	5
672.1	8
673.4	6
674.2	7
675.8	331
676.7	113
677.6	7
678.4	5
679.2	4
680	3
680.6	3
681.3	4
682.4	3
683.6	2
684.4	3
684.9	4
685.5	3
686.2	4
687	4
687.7	7
688.2	35
689.3	17
690.2	16
691.2	8
692.2	2
693.1	2
695	3
695.7	4
696.5	2
697.1	3
698.2	4
698.8	2
699.3	6
700.2	7
700.7	3
701.3	5
702.3	3
703.1	6
704.1	3
704.9	3
706.2	32
707.2	14
708.2	7
709.2	7
709.8	4
710.4	3
712	3
712.9	4
713.9	4
714.4	3
715.3	6
716.2	7
717.2	7
718.3	4
719.1	2
720.3	7
721.3	5
722	3
722.6	5
723.5	3
724.2	9
725.2	13
726.2	6
727.2	7
728.1	3
728.8	3
729.4	9
730.1	4
731	4
731.5	3
732.4	7
733.3	24
734.2	11
735.2	5
735.8	4
736.3	4
736.8	4
738.3	20
738.9	11
739.5	5
740.4	15
741.3	28
742.3	25
743.2	70
744.2	26
745.2	13
746.1	4
746.7	3
747.5	4
748.5	5
749.4	5
750.9	168
751.9	32
752.6	5
753.4	4
754.3	4
755	6
756.2	5
757	4
758.3	464
759.4	193
760.4	35
761.3	5
773.1	2
774.2	3
775.2	3
776.7	3
777.2	15
778.2	9
778.7	8
779.3	12
780.2	5
781.2	3
783.2	2
784.1	3
785.2	3
786.3	4
787.2	12
788.2	6
789.3	3
790.1	2
791.4	3
792.4	3
793.2	2
794.5	2
795.3	2
796.2	2
798.3	4
799.2	3
800.6	3
801.2	4
802.2	3
803.1	9
803.7	4
804.4	4
805.2	3
806.3	2
810.3	2
811.2	3
812.1	4
812.6	6
813.2	3
814.4	4
815.3	3
816.3	3
817.2	3
818.2	2
819.2	6
820.1	4
821.2	9
822.2	5
823.2	3
826.5	2
828.2	3
829.3	4
830.2	8
831.2	4
832.1	4
833.3	2
834.1	3
835.5	2
836.2	1
838.2	6
839.2	3
840.3	3
841.3	2
843.2	2
844.1	4
845.2	3
846.2	5
847.2	10
848.2	9
849.1	4
849.7	5
850.2	3
851.1	3
852.3	2
856.2	43
857.2	22
858.2	11
859.2	4
860.3	3
861.4	3
862.2	3
863.2	2
864.2	11
865.2	6
866.1	3
870.3	3
871.4	3
872.2	3
874.2	231
875.2	94
876.2	19
877.4	3
881.2	2
882.3	2
883.3	2
884	3
885.2	2
886.3	1
887.4	11
888.3	18
889.2	7
890.3	5
892.1	341
893.2	131
894.2	23
895	2
897.3	2
899.1	2
900.3	4
901.2	3
902.2	2
903.1	3
905.4	334
906.4	164
907.4	37
908.3	3
909.2	4
910.3	3
915.4	2
916.5	3
917.3	3
918.2	7
919.2	3
920.1	3
921.4	2
927.2	25
928.3	15
929.3	4
930.3	2
931.2	2
932.1	2
933.4	3
934.5	2
935.2	5
936.2	3
936.8	2
941.2	3
942.1	2
943.2	3
945.2	135
946.2	63
947.3	12
948.2	3
951.2	3
952.3	1
955.2	6
957	2
958.4	3
959.2	6
960.3	2
961.1	2
963.2	224
964.2	105
965.2	18
967.2	2
969.3	3
970.2	3
974.3	1
975.4	2
976.3	2
977.2	4
978.1	3
979.2	2
980.2	2
981.2	2
984.3	2
985.1	4
985.7	4
986.3	2
987.1	5
988.2	4
989.4	2
990.2	1
991.3	1
992.4	2
995.4	3
998.4	2
999.4	3
1000.3	1
1002.3	7
1003.3	9
1004.2	4
1005.3	3
1006.2	1
1011.1	2
1011.8	2
1013.1	2
1015	3
1016.3	2
1017.2	2
1018.1	2
1020.4	116
1021.4	61
1022.4	15
1026	2
1028.3	2
1029.2	3
1029.9	3
1030.4	2
1031.3	3
1033.2	1
1034.3	2
1035.3	2
1036.4	2
1038.2	4
1039.3	3
1040.8	2
1041.4	2
1042.3	1
1043.3	1
1044.2	2
1045.2	2
1046.4	3
1047.4	4
1048.5	3
1056.2	23
1057.2	11
1058.2	3
1059.4	16
1060.4	8
1061.4	3
1064.2	5
1065.2	3
1071.3	2
1074.2	146
1075.2	70
1076.3	22
1077.4	456
1078.4	233
1079.4	52
1080.1	5
1087	1
1089.2	3
1090.3	3
1092.2	268
1093.2	124
1094.2	28
1095.1	1
1095.9	3
1100.7	3
1101.3	3
1104.4	1
1113.2	4
1114.2	3
1121.5	2
1122.3	2
1131.2	25
1132.2	12
1133.3	4
1135.2	2
1140.2	1
1141.4	3
1142.5	2
1146.4	1
1149.2	43
1150.2	22
1151.2	5
1152.2	3
1153.3	1
1158.2	4
1159	3
1160.2	3
1170.1	6
1171.2	3
1172.1	2
1172.7	3
1175.8	2
1176.3	7
1177.4	3
1178.3	5
1178.9	2
1184.8	2
1188.3	28
1189.3	15
1190.5	4
1205.6	5
1206.3	81
1207.4	46
1208.4	13
1218.4	1
1227.3	4
1228.4	3
1228.9	5
1229.4	3
1230.3	1
1245.3	10
1246.3	6
1247.3	3
1257.4	2
1258.4	2
1263.3	48
1264.4	27
1265.4	7
1273.2	1
1274.2	2
1291.5	2
1292.4	3
1300.4	2
1309.4	3
1314.5	1
1316.4	2
1317.4	3
1326.3	7
1327.3	4
1328.4	2
1332.5	2
1333	2
1333.6	3
1334.5	4
1335.4	2
1344.3	44
1345.3	26
1346.3	8
1350.5	10
1351.6	7
1352.5	3
1362.3	82
1363.3	48
1364.3	13
1465.2	2
1475.3	1
1475.8	4
1476.5	2

NAME: Biliverdin; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 583.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=c(c4C=C)nc(c4C)=CC(C=3C)=NC(C3CCC(O)=O)=Cc(c2CCC(O)=O)nc(c2C)C=c(c(C=C)1)nc(c1C)=O
INCHI: InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-,28-15+
INCHIKEY: InChIKey=QBUVFDKTZJNUPP-YBRAVLHJSA-N
COLLISIONENERGY: 40
FORMULA: C33H34N4O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000045; CAS 55482-27-4; HMDB HMDB01008; KEGG C00500;
Comment: PrecursorMz=583.3, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 182
167.2	2
180.3	1
181.1	2
182.2	2
183.2	2
185.4	1
193.2	3
194.2	3
195.2	4
196.2	3
197.2	2
198.1	2
199.2	2
200.1	1
204.3	1
207.2	2
208.2	2
209.2	35
210.2	15
211.1	4
212.2	4
213.1	1
222.2	1
223.2	4
224.2	3
225.2	7
226.2	4
227.2	10
228.2	3
235.1	2
236.2	2
237.1	24
238.2	14
239.2	6
240.2	3
241.2	3
242.2	2
243.2	2
250.5	1
251.2	11
252.2	5
253.2	20
254.2	7
255.2	5
256.2	3
257.2	2
258.2	2
266.5	1
267.2	4
269.1	60
270.2	11
271.2	14
272.2	2
273.2	2
274.4	2
275.2	3
276.2	4
279.2	10
280.3	2
281.2	3
283.2	3
284.2	11
285.2	14
286.2	5
287.2	7
288.2	2
290.3	3
295.1	5
297.1	999
298.2	160
299.2	103
300.2	17
301.2	2
308.6	2
309.2	5
310.2	3
311.2	2
313.2	2
319.5	7
323.2	1
325.2	6
326.2	2
333.1	2
335.2	2
336.2	1
349.2	2
351.3	1
357	4
375.4	2
376.3	2
387.1	1
388.2	3
389.2	2
391.2	1
392.5	1
393.2	4
394.1	2
395.2	2
396.1	2
401.2	1
402.2	5
403.2	2
404.2	3
414.2	2
415.3	2
416.2	3
424.1	4
430.2	3
431.3	1
432.2	2
437.6	1
439.3	1
442.3	3
444.3	2
445.6	2
446.2	7
447.3	3
448.2	3
449.2	2
450.2	8
451.3	6
452.3	3
458.2	2
459.2	2
460.2	9
461.2	10
462.3	4
465.2	9
466.3	5
467.3	2
468.3	3
469.2	4
471.3	4
474.2	3
476.2	6
477.2	2
479.3	8
480.3	3
481.3	1
482.3	3
487.6	3
488.3	2
490.3	2
492.4	3
493.3	3
494.4	3
495.3	3
496.3	2
505.3	5
506.3	5
507.3	2
509.2	16
510.2	21
511.3	9
519.7	1
520.4	1
521.3	5
522.4	8
523.3	24
524.2	18
525.3	5
536.2	1
536.6	2
537.3	6
538.2	26
539.3	43
540.3	20
541.3	3
547.2	5
548.2	6
549.3	1
550.2	2
551.2	1
554.3	2
555.3	14
556.3	6
564.3	5
565.2	168
566.2	86
567.2	19
568.2	5
569.2	2

NAME: Acetaminophen; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 152.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(=O)Nc(c1)ccc(O)c1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000047; CAS 103-90-2; HMDB HMDB01859; KEGG C06804;
Comment: PrecursorMz=152.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 6
110	999
111.1	26
124.2	1
134.1	38
135.1	17
152.2	1

NAME: gamma-Glutamylthreonine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 249.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C(N)CCC(=O)NC(C(C)O)C(O)=O
INCHI: InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1
INCHIKEY: InChIKey=GWNXFCYUJXASDX-ZDLURKLDSA-N
COLLISIONENERGY: 40
FORMULA: C9H16N2O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000048; CAS 5652-48-2;
Comment: PrecursorMz=249.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 54
74.2	24
84.2	3
85.2	4
102.1	106
114.6	1
117.5	1
118.2	3
120.1	459
121.1	1
123.1	7
127.1	2
130.1	3
133.2	3
135.2	1
136.1	4
137.1	3
144	2
148.2	2
160.1	5
161.2	24
162.1	1
173	1
175.1	3
176.1	23
177.1	1
178.1	1
179.1	5
185.1	2
186.1	7
189	2
190.1	3
191.2	1
192.1	1
193.2	3
202	3
203	11
204	6
205	11
206.1	3
213	4
216	3
217	3
217.9	1
219.3	1
220.4	1
221.2	5
222.3	1
223	4
231.1	999
232.1	42
239	1
249	7
267	6
268.1	2

NAME: Hypoxanthine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 137.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(N2)c(n1)c(N=C2)nc1
INCHI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
INCHIKEY: InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H4N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000055; CAS 68-94-0; HMDB HMDB00157; KEGG C00262;
Comment: PrecursorMz=137.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 36
57.2	6
59.3	1
64.2	4
67.2	3
71.2	1
73.4	1
74.2	2
77.2	2
78.2	3
79.2	2
81.2	99
83.1	1
85.2	2
89.3	10
90.2	16
91.1	13
92.1	2
93.1	33
94.1	37
95.2	92
100.1	5
101.2	3
104.1	4
105.2	2
107.1	2
108.2	13
109.2	33
110.2	30
111.1	1
118	12
119.1	48
120.2	3
121.2	2
136.2	12
137.1	999
138.1	84

NAME: gamma-Glutamylphenylalanine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 295.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C([H])(N)CCC(=O)NC([H])(C(O)=O)Cc(c1)cccc1
INCHI: InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
INCHIKEY: InChIKey=XHHOHZPNYFQJKL-QWRGUYRKSA-N
COLLISIONENERGY: 40
FORMULA: C14H18N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000057; CAS 7432-24-8; HMDB HMDB00594;
Comment: PrecursorMz=295.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 22
93.2	2
103.2	3
120.1	238
121.2	9
130.2	2
131.2	4
148	2
148.5	4
149.1	8
150.1	2
166.1	999
167.2	42
186.2	2
232.1	15
233	1
249.1	3
259.2	3
260.2	2
263.1	2
277.1	20
278.1	78
279.2	7

NAME: Butyrylcarnitine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 232.2
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCCC(=O)OC([H])(CC(O)=O)C[N+1](C)(C)C
INCHI: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/m1/s1
INCHIKEY: InChIKey=QWYFHHGCZUCMBN-SECBINFHSA-O
COLLISIONENERGY: 40
FORMULA: C11H22NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000060; CAS 25576-40-3; HMDB HMDB02013; KEGG C02862; LIPIDMAPS LMFA07070003;
Comment: PrecursorMz=232.2, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 57
71.2	13
72.2	18
73.2	5
74.4	1
85.1	999
86.2	76
95.3	1
101.3	1
106.2	1
106.9	3
117.2	1
119.2	5
120.1	1
121.2	7
129	9
130.2	4
130.9	2
133.1	3
135	1
144.2	61
145.1	7
147	5
148.1	26
149.2	3
155	7
155.9	3
157.2	3
161.1	10
163.2	2
171.1	16
173.1	863
174.1	139
175.2	10
177.1	16
181	3
184.1	139
185.2	828
186.2	133
187.2	23
188.1	10
189.1	17
191.2	7
199.1	7
200.1	9
201.2	16
203	44
205	7
207.4	2
211.1	1
213.1	27
215	35
216.3	3
217.2	7
218.9	4
222.3	3
229	2
247.3	1

NAME: Glycochenodeoxycholic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 450.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: C(C(C(C1(C)4)([H])CCC1([H])C(C(O)3)(C(CC4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCC(O)=O
INCHI: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIKEY: InChIKey=GHCZAUBVMUEKKP-GYPHWSFCSA-N
COLLISIONENERGY: 40
FORMULA: C26H43NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000063; CAS 16564-43-5; HMDB HMDB00708 HMDB00637; KEGG C05466; LIPIDMAPS LMST05030003;
Comment: PrecursorMz=450.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 3
414.3	242
432.1	999
432.7	6

NAME: 7-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 161
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(O)CCCCCC(O)=O
INCHI: InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIKEY: InChIKey=OFCMTSZRXXFMBQ-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C8H16O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000066; CAS 17173-14-7; HMDB HMDB00486; LIPIDMAPS LMFA01050229;
Comment: PrecursorMz=161, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 94
55.1	1
56.2	2
57.2	4
58.4	2
60.3	2
62.3	3
69.3	4
71.1	4
71.7	2
72.3	4
73.4	1
76.3	3
77.2	2
79.4	2
81.3	2
82.5	3
83.2	3
85.1	56
86.2	5
87.2	13
88.3	5
89.2	4
90.2	2
91.2	8
92.3	2
93.2	2
94.2	2
94.9	2
95.3	2
96.4	2
97.2	5
98.2	2
99.2	2
100.2	6
101.1	18
102.2	3
103.1	4
104.2	3
105.2	24
106.1	4
107.1	3
108.3	2
110.3	2
111.2	2
113.3	2
114.1	5
115.1	69
116.1	16
116.5	6
117.1	24
118.1	8
119.2	55
120.2	3
121.1	5
122.3	1
124.2	3
124.9	8
125.3	3
126.3	2
128.2	29
129.1	226
130	27
131.2	6
132.1	21
133.2	63
134.2	10
135.3	2
135.8	1
136.2	3
138.9	4
140.2	3
142.2	116
143.1	999
144.1	25
145	8
145.8	3
147	2
147.5	7
147.9	5
149	2
151	4
151.5	2
159.9	2
161	11
162.2	4
164.2	1
166.8	2
169	2
178.7	3
187.3	2
188.2	6
192.7	2
201	2
206.4	1

NAME: Proline; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 116.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C5H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000067; CAS 147-85-3; HMDB HMDB00162; KEGG C00148;
Comment: PrecursorMz=116.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 7
70.1	999
71.2	16
73.2	1
97.1	12
98.2	2
99.1	1
116.1	3

NAME: Valine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 118.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(C)C(N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 40
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000075; CAS 72-18-4; HMDB HMDB00883; KEGG C00183;
Comment: PrecursorMz=118.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 3
72.1	999
73.1	2
118.1	6

NAME: 1-Methyladenosine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 282.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OCC([H])(O1)C([H])(O)C([H])(O)C([H])1n(c3)c(N=2)c(n3)C(=N)N(C)C2
INCHI: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIKEY: InChIKey=GFYLSDSUCHVORB-IOSLPCCCSA-N
COLLISIONENERGY: 40
FORMULA: C11H15N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000077; CAS 15763-06-1; HMDB HMDB03331; KEGG C02494;
Comment: PrecursorMz=282.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 3
150.1	999
151.1	39
265	2

NAME: gamma-Glutamylvaline; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 247.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C([H])(N)CCC(=O)NC([H])(C(C)C)C(O)=O
INCHI: InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1
INCHIKEY: InChIKey=AQAKHZVPOOGUCK-XPUUQOCRSA-N
COLLISIONENERGY: 40
FORMULA: C10H18N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000078; CAS 2746-34-1;
Comment: PrecursorMz=247.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 17
72.2	76
73.3	6
84.2	1
85.2	3
118.1	999
119.2	18
130.1	18
148.1	15
176.1	1
184.1	72
185.2	4
201.1	12
202.1	1
211.1	5
229.1	91
230.1	405
231.1	13

NAME: Tyrosine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 182.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 40
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000079; CAS 60-18-4; HMDB HMDB00158; KEGG C00082;
Comment: PrecursorMz=182.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 12
105.1	1
136.1	247
137.2	4
147.1	3
149.1	2
154.1	53
155.1	4
163.1	2
164.1	3
165.1	999
166.1	13
182.1	4

NAME: Carnitine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 162.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: [O-1]C(=O)CC(O)C[N+1](C)(C)C
INCHI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIKEY: InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N
COLLISIONENERGY: 40
FORMULA: C7H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000082; CAS 541-15-1; HMDB HMDB00062; KEGG C00487;
Comment: PrecursorMz=162.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 37
57.2	2
60.2	895
61.2	27
85.1	83
86.1	4
87.2	1
88.2	1
91.1	2
93.1	1
102.2	320
103.1	999
104.1	39
105.2	5
106.1	1
107.1	1
115	2
117.1	3
118.1	10
119.1	7
121.1	3
123.2	1
126.1	2
129.1	2
130.1	1
131	3
132.1	3
133.1	5
134	2
135.2	4
143.1	4
144	11
145.1	4
147.2	3
149	2
152.7	3
162.2	33
163.1	3

NAME: Uric acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 169.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(N1)NC(N2)=C(NC(=O)2)C(=O)1
INCHI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIKEY: InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H4N4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000083; CAS 69-93-2; HMDB HMDB00289; KEGG C00366;
Comment: PrecursorMz=169.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 27
74.1	10
78.1	14
81.2	4
93.1	3
95.2	11
98.2	6
99	3
107.1	19
109.1	18
111.2	3
113.1	3
122.2	10
123.2	43
124.1	59
125.2	10
126.1	62
127.1	7
133.2	7
137.1	20
141.1	999
142.2	61
150.1	42
151.1	247
152.1	343
153.1	45
169.1	142
170.2	13

NAME: Serotonin; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 177.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NCCc(c1)c(c2)c(ccc(O)2)n1
INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIKEY: InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000084; CAS 153-98-0; HMDB HMDB00259; KEGG C00780;
Comment: PrecursorMz=177.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 5
149.1	16
160.1	999
161	1
167.7	6
168.3	5

NAME: Caffeine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 195.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000087; CAS 58-08-2; HMDB HMDB01847; KEGG C07481;
Comment: PrecursorMz=195.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 16
69.2	2
110.1	18
111.2	2
122.2	2
138.1	999
139.1	74
151.2	7
152.2	2
156.3	2
162	1
163.1	9
168.1	1
177.2	4
181.1	2
195.1	112
196.2	11

NAME: 1-Oleoylglycerophosphocholine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 522.4
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: P(O)(=O)(OCC[N+1](C)(C)C)OCC([H])(O)COC(=O)CCCCCCCC=CCCCCCCCC
INCHI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1
INCHIKEY: InChIKey=YAMUFBLWGFFICM-PTGWMXDISA-O
COLLISIONENERGY: 40
FORMULA: C26H53NO7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000088; CAS 19420-56-5; HMDB HMDB02815; KEGG C03916;
Comment: PrecursorMz=522.4, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 3
184.1	350
504.4	999
505.3	10

NAME: Glycylvaline; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 175.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NCC(=O)NC([H])(C(C)C)C(O)=O
INCHI: InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIKEY: InChIKey=STKYPAFSDFAEPH-LURJTMIESA-N
COLLISIONENERGY: 40
FORMULA: C7H14N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000089; CAS 1963-21-9;
Comment: PrecursorMz=175.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 6
72.2	7
118.2	97
129.1	999
130.1	3
157	526
158.1	3

NAME: ADpSGEGDFXAEGGGVR; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 809
PRECURSORTYPE: [M+2H]2+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C(NC(CC(C)C)C(NC(C(NC(C(=O)NCC(=O)NCC(=O)NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)CCC(O)=O)=O)C)=O)=O)Cc(c1)cccc1)CCC(O)=O)COP(O)(O)=O)C(NC(=O)C(C)N)CC(O)=O
INCHI: InChI=1S/C63H98N19O29P/c1-29(2)19-37(57(101)73-32(6)53(97)76-35(15-17-48(90)91)55(99)70-24-43(84)68-23-42(83)69-25-46(87)82-51(30(3)4)61(105)77-36(62(106)107)13-10-18-67-63(65)66)79-58(102)38(20-33-11-8-7-9-12-33)80-59(103)39(21-49(92)93)75-45(86)27-71-54(98)34(14-16-47(88)89)74-44(85)26-72-56(100)41(28-111-112(108,109)110)81-60(104)40(22-50(94)95)78-52(96)31(5)64/h7-9,11-12,29-32,34-41,51H,10,13-28,64H2,1-6H3,(H,68,84)(H,69,83)(H,70,99)(H,71,98)(H,72,100)(H,73,101)(H,74,85)(H,75,86)(H,76,97)(H,77,105)(H,78,96)(H,79,102)(H,80,103)(H,81,104)(H,82,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)(H4,65,66,67)(H2,108,109,110)
INCHIKEY: InChIKey=DROFZMGQYLJNLQ-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C63H98N19O29P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000091; CAS 886023-52-5 849950-71-6; CHEMSPIDER 21403112;
Comment: PrecursorMz=809, PrecursorType=[M+2H]2+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 819
233.4	2
238.2	3
239	2
242	1
243.2	3
250.1	1
251.2	2
255.1	4
256.1	19
257.2	3
259.1	1
260.3	1
265.9	1
267.1	2
268.2	2
270.3	2
271.2	2
272	1
273	1
274.2	9
275.3	1
279	1
280.3	2
281	2
282.2	1
283	1
284.1	2
285.2	1
286.2	1
288.4	3
293.4	1
295.2	4
296.2	3
297.2	2
302.1	1
304.4	1
305.3	3
308.2	3
309.4	2
313.1	11
314.2	4
316.2	2
325.2	3
326.2	2
326.9	2
327.9	2
331.2	25
332.2	3
333.3	2
334.7	3
336.1	2
337.3	1
339.1	1
340.2	2
341.1	2
342.3	2
343	1
347.3	1
351.3	2
352.5	1
353.1	4
353.6	4
354.1	24
355.2	4
356.2	1
359.1	2
365.1	2
367.2	1
367.7	2
368.4	1
370.4	2
371.2	4
372.3	2
374	1
375.9	2
378.2	2
379.3	2
380.2	2
381.2	1
382.1	2
383.3	2
385.4	1
386.2	2
388.3	43
389.3	8
390.3	1
392.3	2
393.2	4
396.2	8
397.2	3
399.2	2
399.6	2
400.1	2
402.2	1
403	1
405.4	1
406.2	3
406.9	1
407.4	2
408.2	1
410.3	7
411.2	5
412.2	2
413.4	1
414.2	7
415.2	2
416.3	2
417.1	1
424.1	28
425.2	7
426.2	2
427.4	7
428.3	17
429.2	4
430.2	2
430.9	2
434	1
436.3	1
438	2
442.1	105
443.2	19
445.2	398
446.3	71
447.3	9
448.2	1
450	1
452.4	2
453.2	2
453.7	2
456.3	2
461	2
463.3	2
464	1
466.4	1
467.9	3
469.1	2
470.2	2
471.2	2
473	1
479	1
480.2	1
481.2	10
482.2	2
483	2
484.1	1
485.5	2
486.2	2
489.2	2
490.1	1
491.3	2
494	3
495.2	1
497.2	2
499.2	32
500.2	6
501.2	2
504.2	2
506.1	3
507.2	2
508.2	1
509.4	1
512.1	10
513.1	3
513.9	3
515.9	4
516.5	1
518.1	1
521.3	2
522.1	6
525.1	5
526.1	5
527.1	3
528.9	1
529.7	2
530.4	4
531.8	2
533	1
534.5	2
535.4	2
538.9	4
539.4	9
540.1	75
541.1	14
542.1	3
543.1	3
544.1	2
546.9	2
548.3	2
550.1	1
551.2	1
555.2	2
556.3	21
557.2	9
558.3	3
559.4	2
560.3	3
561.3	2
562.3	2
564	2
565.1	1
567	2
568.2	2
569.2	2
570.4	2
571.1	2
572.7	1
574.3	402
575.3	115
576.3	17
577.1	1
578.2	8
579.2	4
580.2	2
581.3	1
582	3
582.9	1
584.3	2
585.3	2
585.9	1
586.4	2
587	1
588.2	1
589.2	2
590	1
592.8	2
594.9	2
596.1	36
597.1	19
598.1	5
599.1	2
600	2
601.2	2
602	1
603	3
603.7	2
606.2	2
607.3	2
608.4	2
609.3	4
610.3	5
611.3	1
612	2
612.8	2
614.1	83
615.2	24
616.2	5
619.2	4
620.2	2
622.1	3
623.3	7
624	2
624.6	2
625.4	2
626.8	7
627.3	16
628.3	7
628.8	1
629.5	2
632.4	24
633.2	6
634.1	1
634.9	2
636	1
636.9	2
638.4	2
639.3	2
641.1	3
642.1	3
643.1	2
645.3	633
646.3	187
647.4	26
648.1	1
649.2	4
649.7	1
650.6	2
653.1	3
654.1	1
655.1	3
655.8	4
656.4	2
657.9	18
658.8	7
659.5	2
660.2	1
663.1	2
663.8	1
665.5	2
667	169
667.8	36
668.7	1
670.2	7
671.3	3
672.2	4
673.1	3
674.2	3
675.1	2
676	7
676.6	3
677.1	3
677.9	1
681.2	2
681.7	4
682.3	2
683.4	1
684.2	3
685	2
685.6	1
686.5	4
687.2	1
688.2	22
689.2	10
690.1	6
691.1	3
692	3
693	2
694	18
695.1	5
696	2
696.5	2
697.1	2
698.1	2
698.6	1
699.2	2
700.2	2
702.3	3
703.3	2
704.2	1
705.5	2
706.9	14
707.6	6
708.5	2
709.2	4
709.9	2
710.5	3
712.1	123
713.1	31
714.1	4
715.8	39
716.4	21
716.9	5
717.8	3
719.2	2
720.4	2
720.9	3
721.5	5
722.4	3
723.1	1
724.6	8
725.4	4
726.2	2
727.1	1
727.9	4
728.6	3
729.4	2
730.1	2
730.8	2
731.6	2
732.2	2
732.7	2
733.3	2
734.3	3
735	1
735.9	3
737	4
737.5	2
738	3
738.6	2
739.2	5
740.4	9
741.5	17
742.3	19
743.2	29
744.2	13
745.1	5
745.7	6
746.2	5
747.4	3
747.9	2
748.6	1
749.3	2
750.9	179
751.7	70
753	2
753.9	3
754.8	2
755.3	2
756.3	3
758.4	270
759.8	999
760.3	540
761	338
762.2	66
762.8	12
763.2	14
764.2	4
765.1	3
766	2
766.9	6
767.5	2
768.2	6
769.1	4
770.1	3
771.2	3
771.8	2
772.2	2
773.3	9
774.2	4
775.4	3
776.5	2
777.1	3
777.8	4
778.3	5
779	3
779.7	4
780.3	5
780.8	3
781.3	3
781.8	3
782.4	3
783.2	3
784.2	5
785	4
785.7	5
786.3	4
787.2	6
788.2	5
789	5
789.6	6
790.8	33
791.7	13
792.5	4
793.3	5
793.9	2
794.8	8
795.7	5
796.3	4
797.4	2
797.9	6
798.5	4
799.1	4
799.9	1
800.5	2
813.2	2
814.3	2
817.2	2
819.2	2
820.2	2
822.1	3
823	3
824.3	2
825.2	1
826.3	1
827.5	1
828.2	2
829.2	4
830.4	4
830.9	4
831.4	4
832.3	4
832.7	2
833.3	1
837.3	1
838.2	5
839.1	4
840.3	4
841.1	19
842.1	8
843.1	2
844.1	1
845.7	2
846.3	3
847.4	2
849.9	2
851.2	2
853.5	1
854	2
855.4	10
856.2	57
857.2	26
858.3	9
859.2	19
860.2	8
861.1	4
863.2	2
864.7	3
865.5	2
866.1	2
867.1	2
870.3	4
871.4	3
872.3	1
874.2	303
875.2	123
876.2	27
879.3	1
879.8	1
881.2	2
883.2	2
884.2	2
884.8	2
885.3	2
886.2	1
887.5	8
888.3	15
888.8	3
889.4	6
890.2	2
891.2	1
891.8	2
892.2	1
893.2	2
894.4	1
895.8	1
896.3	2
897.1	1
898.2	1
899.2	3
900.3	3
900.7	3
901.2	3
902.3	2
905.4	241
906.4	119
907.4	25
908.1	3
909.2	6
909.7	2
910.3	3
911	2
911.9	3
913.4	2
914.2	3
915.8	2
917.5	2
918.3	2
918.9	2
920.3	2
925.9	1
926.7	6
927.2	34
928.2	16
929.2	5
930.2	2
931	3
934.9	2
936.1	6
937.2	3
938.4	2
940.1	2
941.1	3
944.2	15
945.2	181
946.2	86
947.3	19
948.1	7
949.2	1
950.5	6
951.4	1
952	2
952.9	3
954.1	39
955.2	14
956.2	3
957	1
957.8	3
959.2	2
960.4	3
963	1
963.6	1
964.1	2
965.2	2
966.2	3
968.1	3
969.2	1
970.1	2
972.1	83
973.1	34
974.1	7
977	1
979	1
980	3
982.4	1
983.8	2
984.6	2
985.4	4
986.1	4
986.6	2
987.3	2
989.4	2
989.9	1
993.1	2
997.3	2
998.3	3
999.2	3
1000	4
1000.6	1
1002.4	7
1003.4	4
1004.3	2
1005.2	2
1005.9	1
1007.2	4
1008.2	3
1009.2	2
1010.2	1
1010.7	2
1011.2	1
1011.7	2
1014.1	1
1014.6	2
1015.1	3
1016.2	2
1017.3	2
1020.4	59
1021.4	32
1022.5	9
1023.2	2
1024.2	2
1025.2	24
1026.2	12
1027.2	3
1028.2	2
1029.3	1
1031.8	1
1034.8	2
1036.9	3
1038.2	4
1039.2	3
1040.2	2
1040.7	6
1041.2	2
1042.6	5
1043.2	52
1044.2	22
1045.2	5
1046.2	2
1046.7	2
1047.3	2
1047.8	2
1048.7	1
1052.8	3
1054.6	1
1056.2	33
1057.3	18
1058.2	5
1059.4	14
1060.5	7
1061.5	3
1065.1	1
1070.7	2
1071.2	1
1072.3	2
1074.2	167
1075.3	82
1076.3	27
1076.9	100
1077.4	285
1078.4	161
1079.4	43
1081.9	3
1083.3	3
1084.5	1
1085.1	1
1086.1	1
1087.3	2
1091	2
1093.5	1
1095	2
1095.6	2
1097.3	3
1098.9	2
1099.4	3
1100.7	5
1102.2	2
1103.1	2
1109.1	2
1112.3	2
1113.2	6
1114.3	3
1115.3	3
1118.3	2
1120.5	1
1123.3	2
1125.7	1
1126.6	2
1128	2
1129.5	1
1131.2	16
1132.3	8
1133.3	3
1136.2	3
1137.3	2
1140.4	1
1141.1	2
1141.9	2
1143.5	3
1144.2	3
1145.5	3
1146.1	1
1151.8	3
1152.4	2
1154.2	30
1155.2	14
1156.3	2
1158.3	4
1159.3	2
1160.5	1
1161.7	1
1163.1	1
1165.1	1
1166.6	2
1167.3	1
1169.6	1
1170.4	3
1171.5	12
1172.1	90
1173.2	42
1174.2	10
1174.7	2
1178.3	1
1182.4	2
1188.3	17
1189.4	11
1190.5	3
1192.1	4
1193.3	2
1200.4	1
1201	2
1202.5	2
1205.8	1
1206.4	20
1207.5	13
1208.6	4
1211.1	4
1212.2	3
1213.1	2
1227.3	3
1228.4	4
1229.2	18
1230.2	8
1231.2	2
1232.6	1
1235.9	1
1240.6	1
1243.3	2
1245.4	11
1246.4	8
1247.5	3
1250.6	2
1255.7	4
1256.2	2
1257.1	1
1259	6
1263.4	52
1264.5	33
1265.5	10
1268.2	6
1269.4	2
1270.3	2
1270.8	2
1274.5	1
1277.8	1
1282.8	1
1286.2	10
1287.2	6
1288.2	3
1295.8	2
1305.5	1
1308.1	1
1308.9	1
1309.4	2
1309.9	2
1310.4	2
1311.5	1
1317.5	2
1324.9	1
1325.7	6
1326.5	6
1327.4	4
1328.3	2
1329	1
1332.5	2
1333.5	2
1334.5	1
1343.3	8
1344.3	36
1345.3	21
1346.4	6
1353.4	2
1364.1	1
1368	1
1368.6	2
1370.5	1
1381.1	3
1388.6	2
1389.3	3
1397.5	1
1406.3	3
1407.2	2
1408.4	2
1414.1	2
1414.8	1
1416.2	1
1418.3	1
1424.2	15
1425.3	6
1426.3	3
1429.5	1
1430.4	1
1431.3	3
1434.8	1
1442.2	38
1443.3	21
1444.3	7
1475.7	1
1477.4	2
1555.4	2
1557.7	1

NAME: Creatine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)CN(C)C(N)=N
INCHI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIKEY: InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C4H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000092; CAS 57-00-1; HMDB HMDB00064; KEGG C00300;
Comment: PrecursorMz=132.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 16
73.2	2
84.2	2
85.2	3
86.2	3
87.1	3
90.1	999
91.1	26
100.1	2
103.1	1
104.1	2
105.1	2
113.1	7
114.1	35
115.1	14
132.1	37
133.2	3

NAME: HXGXA; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 510.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C(C)NC(=O)C([H])(CC(C)C)NC(=O)CNC(=O)C([H])(CC(C)C)NC(=O)C(N)Cc(c1)ncn1
INCHI: InChI=1S/C23H39N7O6/c1-12(2)6-17(30-20(32)16(24)8-15-9-25-11-27-15)21(33)26-10-19(31)29-18(7-13(3)4)22(34)28-14(5)23(35)36/h9,11-14,16-18H,6-8,10,24H2,1-5H3,(H,25,27)(H,26,33)(H,28,34)(H,29,31)(H,30,32)(H,35,36)
INCHIKEY: InChIKey=WXNAHZWQHGJJCT-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C23H39N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000093; CAS 1145666-98-3; CHEMSPIDER 21403116;
Comment: PrecursorMz=510.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 60
161.2	2
166.1	12
171.1	3
178.2	70
179.2	6
189.3	2
190.2	5
203.2	17
206.1	15
207.2	2
223.2	150
224.2	13
233.4	3
234.2	29
235.2	3
239.2	16
240.1	2
242.1	2
245.2	1
251.1	999
252.2	89
256	1
260.1	4
262.3	2
263.2	2
284.1	31
285.1	4
290.2	211
291.2	28
308.2	143
309.2	18
319.2	2
327.2	3
336.2	5
355.1	6
373.2	87
374.2	11
375.3	3
376.3	3
379.2	3
383.2	6
385.3	4
386.3	3
393.2	165
394.2	29
403.2	26
404.3	6
407.2	2
421.2	896
422.2	125
439.3	11
440.2	2
447.3	2
464.2	15
465.3	8
474.3	16
475.2	42
476.3	9
492.2	494
493.3	91

NAME: DL-Pipecolic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 130.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C([H])(C1)NCCC1
INCHI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-N
COLLISIONENERGY: 40
FORMULA: C6H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000096; CAS 4043-87-2; HMDB HMDB00070; KEGG C00408;
Comment: PrecursorMz=130.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 5
84.1	999
85.2	21
111.1	4
112.1	1
130.2	11

NAME: Octanoylcarnitine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 288.3
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCCCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
INCHI: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1
INCHIKEY: InChIKey=CXTATJFJDMJMIY-UHFFFAOYNA-O
COLLISIONENERGY: 40
FORMULA: C15H30NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000098; CAS 3671-77-0;
Comment: PrecursorMz=288.3, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 11
85	559
86	3
109.1	9
127.1	150
128.1	1
144.1	30
145.2	5
210.2	3
210.8	13
229.1	999
230.2	13

NAME: 1-Palmitoylglycerophosphocholine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 496.4
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
INCHI: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1
INCHIKEY: InChIKey=ASWBNKHCZGQVJV-UHFFFAOYNA-O
COLLISIONENERGY: 40
FORMULA: C24H51NO7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000099; CAS 17364-16-8; KEGG C04102; LIPIDMAPS LMGP01050020;
Comment: PrecursorMz=496.4, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 15
184.1	348
185.1	15
258.2	5
279	1
297.2	2
313.4	4
314.4	4
419.4	5
433.3	1
435.2	1
463.9	2
464.5	2
478.4	999
479.3	48
486.7	2

NAME: Xanthine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 153.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(N1)Nc(n2)c(nc2)C(=O)1
INCHI: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIKEY: InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C5H4N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000100; CAS 69-89-6; HMDB HMDB00292; KEGG C00385;
Comment: PrecursorMz=153.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 38
56.3	3
71.1	2
81.2	4
83.2	2
86.2	16
87.2	2
89.2	1
93.2	8
95.2	18
97.1	7
100.2	4
101.2	3
102.2	2
106.3	3
107.1	62
108.1	6
109.2	38
110.1	86
111.1	19
117.1	1
120	2
121.1	239
122.1	7
123.1	6
124.2	9
125.2	15
126.2	2
133	2
133.4	2
134.2	15
135.1	469
136.1	999
137.1	68
139	3
152.3	3
153	34
154.1	53
155.1	4

NAME: HWESASXX; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 471.8
PRECURSORTYPE: [M+2H]2+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: [H]C(C)(C(=O)NC(C(NC(C(NC(C(O)=O)CC(C)C)=O)CC(C)C)=O)([H])CO)NC(C(NC(C(CCC(O)=O)(NC(C(Cc(c3)c(c2n3)cccc2)([H])NC(=O)C([H])(N)Cc(c1)ncn1)=O)[H])=O)(CO)[H])=O
INCHI: InChI=1S/C43H63N11O13/c1-21(2)12-30(39(62)52-32(43(66)67)13-22(3)4)51-42(65)34(19-56)53-36(59)23(5)48-41(64)33(18-55)54-38(61)29(10-11-35(57)58)49-40(63)31(14-24-16-46-28-9-7-6-8-26(24)28)50-37(60)27(44)15-25-17-45-20-47-25/h6-9,16-17,20-23,27,29-34,46,55-56H,10-15,18-19,44H2,1-5H3,(H,45,47)(H,48,64)(H,49,63)(H,50,60)(H,51,65)(H,52,62)(H,53,59)(H,54,61)(H,57,58)(H,66,67)
INCHIKEY: InChIKey=KUZSCKDYVGVVKC-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C43H63N11O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000101; CAS 542813-14-9; CHEMSPIDER 21403115;
Comment: PrecursorMz=471.8, PrecursorType=[M+2H]2+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 143
173.2	5
201.1	11
245.2	46
246.2	3
295	1
296.2	1
297.5	2
308.2	1
313.2	2
314.2	2
316.1	2
317.4	1
324.1	4
325.3	2
331.3	3
332.1	29
333.1	2
339.1	2
340.6	20
341.3	5
344	1
349.5	8
357	2
359.2	2
361.3	1
365.3	1
366.4	1
374.6	7
375.3	2
379.5	5
380.4	1
383.2	26
383.8	7
384.4	2
385.2	1
388.1	24
389	6
389.7	3
391.5	2
392.1	40
392.9	6
393.7	2
396	2
397.1	591
397.7	89
398.5	19
399.4	11
400.2	7
401.1	5
402.1	2
402.6	1
403.2	8
404.3	1
404.8	1
406.1	419
406.8	41
407.4	10
408.2	7
408.8	3
409.4	3
410.2	2
411	2
412.1	2
412.7	2
413.6	1
414.4	3
417.2	2
421.8	1
424.2	1
424.8	3
425.3	2
426	2
427.2	2
428	2
431.2	2
431.9	1
435.2	3
436.2	2
437.1	1
438.7	3
439.1	5
439.9	8
440.6	4
442.8	3
443.7	1
444.7	7
445.5	4
448.7	18
449.4	3
450.2	2
451.2	2
452.1	4
453	39
453.6	122
454.3	28
455.1	3
455.9	2
456.9	10
462.7	159
463.3	13
464.2	1
490.2	11
491.2	2
505.3	2
515.1	4
522.2	2
540.2	11
541.3	3
545.6	2
576.8	1
591.6	2
593.2	9
594.2	3
601.1	1
609.3	1
611.2	76
612.2	12
619.3	2
645.2	1
654.2	2
661.4	1
662.2	4
663.2	1
667.2	1
680.2	167
681.3	30
698.2	229
699.3	38
704.2	2
705.3	3
706.2	2
722.2	2
766.4	3
775.2	3
776.1	1
783.2	1
787.1	2
793.2	95
794.3	20
811.2	999
812.2	187
812.9	2
836.5	1

NAME: Glutamine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 147.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NC(=O)CCC([H])(N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 40
FORMULA: C5H10N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000103; CAS 56-85-9; HMDB HMDB00641; KEGG C00064;
Comment: PrecursorMz=147.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 4
84.2	2
101.2	17
130.1	999
131.1	16

NAME: Threonine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 120.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(O)C(N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N
COLLISIONENERGY: 40
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000105; CAS 72-19-5; HMDB HMDB00167; KEGG C00188;
Comment: PrecursorMz=120.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 13
56.2	9
63.2	2
74.1	913
75.1	7
76.2	2
83.3	2
84.1	2
91.1	2
93.1	3
101.2	4
102.1	999
103	9
120.2	2

NAME: gamma-Glutamylmethionine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 279.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CSCCC([H])(C(O)=O)NC(=O)CCC([H])(N)C(O)=O
INCHI: InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
INCHIKEY: InChIKey=RQNSKRXMANOPQY-BQBZGAKWSA-N
COLLISIONENERGY: 40
FORMULA: C10H18N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000109; CAS 17663-87-5;
Comment: PrecursorMz=279.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 63
87.2	1
91.2	2
102.2	6
104.1	73
105.1	3
117.2	1
127.1	1
130.1	3
133.1	236
134.1	1
148.4	4
149.1	207
150.1	999
151.1	2
155.1	2
161.2	1
163.1	1
167	10
188	14
189.1	1
191.1	2
201	2
202	1
203	5
204.3	35
204.9	462
205.8	4
207.2	1
215.1	1
216.1	22
217.1	1
218.2	2
219	6
221.3	1
222.5	3
223.2	9
229.3	1
231.4	1
232.1	9
233.1	24
234.1	5
235	4
236.1	5
241.7	1
242.4	1
243.1	6
244.1	1
244.9	2
246	9
247	12
248	3
249.2	1
249.9	1
251	5
252	6
259.4	2
260	20
261	75
262.1	99
263.1	2
263.8	1
264.9	2
279	2

NAME: Leucine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 132.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(C)CC(N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000117; CAS 61-90-5; HMDB HMDB00687; KEGG C00123;
Comment: PrecursorMz=132.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 2
86	999
87	100

NAME: Piperine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 286.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(C=CC=Cc(c2)cc(O3)c(OC3)c2)N(C1)CCCC1
INCHI: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
INCHIKEY: InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N
COLLISIONENERGY: 40
FORMULA: C17H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000119; CAS 94-62-2; KEGG C03882;
Comment: PrecursorMz=286.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 21
84.1	3
86.1	2
112.1	5
134.5	3
135.1	29
136.1	1
143.1	2
150.2	3
151.2	2
171.1	3
173.1	12
174.2	2
185.2	1
201.1	999
202.1	53
203.2	3
215.1	4
216.3	1
218.1	2
258.2	1
268.2	1

NAME: Palmitoylcarnitine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 400.4
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
INCHI: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1
INCHIKEY: InChIKey=XOMRRQXKHMYMOC-UHFFFAOYNA-O
COLLISIONENERGY: 40
FORMULA: C23H46NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000124; CAS 1935-18-8; HMDB HMDB00222; KEGG C02990; LIPIDMAPS LMFA07070004;
Comment: PrecursorMz=400.4, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 47
123.2	19
124.4	5
125.2	9
137.2	17
138.1	2
139.1	4
144.1	44
145.1	2
150.2	1
151.2	8
152.2	1
154.4	3
157.2	1
159	1
165.2	12
166.3	1
169.4	2
171.3	2
173.3	1
177.5	2
179.2	3
185.1	1
187.6	2
215	2
221.2	16
222.3	2
239.1	304
240.2	24
249.4	2
257.3	33
258.3	5
271.3	2
281.3	2
285.2	3
289.9	2
299.1	6
310.5	3
321.5	1
322.4	4
341.2	999
342.2	105
355.3	5
356.3	1
367	1
376.4	3
381.2	2
382.5	2

NAME: sn-Glycero-3-phosphocholine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 258.1
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
INCHI: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
INCHIKEY: InChIKey=SUHOQUVVVLNYQR-MRVPVSSYSA-O
COLLISIONENERGY: 40
FORMULA: C8H21NO6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000125; CAS 28319-77-9; HMDB HMDB00086; KEGG C00670;
Comment: PrecursorMz=258.1, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 7
86.2	1
104.1	999
105.1	12
125.1	2
184.1	4
199.1	2
240.1	4

NAME: 1-Stearoylglycerophosphocholine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 524.4
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: P(O)(=O)(OCCN(C)(C)C)OCC([H])(O)COC(=O)CCCCCCCCCCCCCCCCC
INCHI: InChI=1S/C26H55NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3,(H,30,31)/t25-/m1/s1
INCHIKEY: InChIKey=ARQYPVZFUYHQFR-RUZDIDTESA-N
COLLISIONENERGY: 40
FORMULA: C26H55NO7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000126; CAS 19420-57-6;
Comment: PrecursorMz=524.4, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 13
166.1	1
184.1	307
185.1	5
258.2	6
299.4	2
327.3	1
341.4	4
421.2	1
447.3	3
479.4	2
506.4	999
507.4	58
560.7	2

NAME: Creatinine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 227
PRECURSORTYPE: [2M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(C1)NC(=N)N(C)1
INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIKEY: InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C4H7N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000127; CAS 60-27-5; HMDB HMDB00562; KEGG C00791;
Comment: PrecursorMz=227, PrecursorType=[2M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 3
86.1	2
114.1	999
114.9	2

NAME: gamma-Glutamylglutamine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 276.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NC(=O)CCC([H])(C(O)=O)NC(=O)CCC([H])(N)C(O)=O
INCHI: InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1
INCHIKEY: InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N
COLLISIONENERGY: 40
FORMULA: C10H17N3O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000128; CAS 10148-81-9;
Comment: PrecursorMz=276.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 14
84.1	17
101.1	11
102.2	2
130.1	362
131.1	4
147.1	999
148.1	8
160.7	1
213.1	9
218.6	4
240	2
241.1	9
258.1	5
259.1	27

NAME: Indolelactic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 206.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C(O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIKEY: InChIKey=XGILAAMKEQUXLS-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C11H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000129; CAS 832-97-3; HMDB HMDB00671; KEGG C02043;
Comment: PrecursorMz=206.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 19
87.2	3
118.1	44
119.2	3
130.1	70
131.2	6
132.2	2
144.2	8
146.1	37
147.2	3
149.1	2
160.1	651
161.1	30
170.1	39
171.2	4
174.1	4
187.2	5
188.1	999
189.1	53
206.1	2

NAME: 3-Indolepropionic acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 190.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)CCc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIKEY: InChIKey=GOLXRNDWAUTYKT-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000130; CAS 830-96-6; HMDB HMDB02302;
Comment: PrecursorMz=190.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 4
130.1	985
131.1	29
172	999
173.1	25

NAME: (des-arg9)-Bradykinin; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 453
PRECURSORTYPE: [M+2H]2+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: C(N(C(C(C5)N(C(C(CCCNC(N)=N)N)=O)CC5)=O)1)(C(NCC(=O)NC(C(=O)NC(C(N(C(C(=O)NC(C(O)=O)Cc(c4)cccc4)3)CCC3)=O)CO)Cc(c2)cccc2)=O)CCC1
INCHI: InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34?,35-/m0/s1
INCHIKEY: InChIKey=VCEHWDBVPZFHAG-VNXOULTMSA-N
COLLISIONENERGY: 40
FORMULA: C44H61N11O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000132; CAS 15958-92-6;
Comment: PrecursorMz=453, PrecursorType=[M+2H]2+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 77
157.2	1
166.2	7
167.3	2
185.1	6
194.3	3
195.2	7
217.2	2
237.3	2
254.2	131
255.3	13
263.2	604
264.2	72
265.3	2
312.8	1
315.3	4
321.8	5
327	3
332.2	2
333.3	3
339.2	2
347.4	7
348	3
348.5	1
350.2	171
351.2	29
355.6	7
356.5	23
357.4	2
361.4	133
362.4	2
370.4	347
371.4	8
372.3	2
389.3	3
408.4	8
409.4	2
421.2	2
429.9	30
430.9	1
434.9	8
435.5	4
436	2
437.9	5
444	380
444.8	12
479.4	5
486.3	2
497.2	2
505.5	2
527.3	1
554.2	2
555.4	263
556.3	67
557.4	4
574.4	5
575.4	2
592.4	3
612.4	2
613.8	3
614.5	2
624.4	29
625.4	11
633.4	5
634.4	3
642.4	999
643.4	301
644.4	16
651.3	104
652.3	36
653.4	3
657.6	1
739.5	3
744.4	4
745.5	3
748.5	2
757.5	5
758.5	3

NAME: Lysine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 147.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: NCCCCC(N)C(O)=O
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
INCHIKEY: InChIKey=KDXKERNSBIXSRK-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000133; CAS 657-27-2; HMDB HMDB00182; KEGG C00047;
Comment: PrecursorMz=147.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 5
84.2	30
101.2	3
129.2	92
130.1	999
131	7

NAME: gamma-Glutamyltyrosine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 311.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: Oc(c1)ccc(c1)CC([H])(C(O)=O)NC(=O)CCC([H])(N)C(O)=O
INCHI: InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1
INCHIKEY: InChIKey=VVLXCWVSSLFQDS-QWRGUYRKSA-N
COLLISIONENERGY: 40
FORMULA: C14H18N2O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000134; CAS 7432-23-7;
Comment: PrecursorMz=311.2, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 19
91.2	1
119.1	8
123.1	6
130.1	1
136.1	86
137.1	3
147.1	16
148.1	2
150.2	1
165.1	242
166.1	7
182.1	999
183.1	26
248.1	17
265	3
275.1	3
293.1	18
294.1	80
295.2	4

NAME: DL-Hexanoylcarnitine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 260.2
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
INCHI: InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1
INCHIKEY: InChIKey=VVPRQWTYSNDTEA-UHFFFAOYNA-O
COLLISIONENERGY: 40
FORMULA: C13H26NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000135; CAS 6920-35-0; HMDB HMDB00705;
Comment: PrecursorMz=260.2, PrecursorType=[M]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 13
85.1	939
86.1	10
99.1	88
100.1	1
117.2	3
144.2	34
145.2	1
182	5
182.7	19
201.1	999
202.1	26
240.1	3
242	1

NAME: p-Acetamidophenylglucuronide; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 345
PRECURSORTYPE: [M+NH4]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CC(=O)Nc(c2)ccc(c2)OC(O1)C(O)C(O)C(O)C(C(O)=O)1
INCHI: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)
INCHIKEY: InChIKey=IPROLSVTVHAQLE-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C14H17NO8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000138; CAS 792160-62-4; CHEMSPIDER 3239926;
Comment: PrecursorMz=345, PrecursorType=[M+NH4]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 7
110.1	1
152.1	519
325.5	1
326.2	3
327.4	142
328	999
328.6	3

NAME: Aspartylphenylalanine; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 281.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)CC([H])(N)C(=O)NC([H])(C(O)=O)Cc(c1)cccc1
INCHI: InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
INCHIKEY: InChIKey=YZQCXOFQZKCETR-UWVGGRQHSA-N
COLLISIONENERGY: 40
FORMULA: C13H16N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000139; CAS 13433-09-5; HMDB HMDB00706;
Comment: PrecursorMz=281.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 19
120.2	14
166.1	147
167.2	1
175.2	2
200.2	2
203	4
217.1	10
218.1	2
221.1	59
222.1	1
228.2	2
235.1	303
236.2	3
245.1	252
246.1	199
247.1	3
263	999
264.1	36
265.1	2

NAME: L-5-Oxoproline; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 130.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: O=C(C1)NC(C1)C(O)=O
INCHI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIKEY: InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N
COLLISIONENERGY: 40
FORMULA: C5H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000142; CAS 98-79-3; HMDB HMDB00267; KEGG C01879;
Comment: PrecursorMz=130.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 17
56.2	22
57.2	1
59.3	2
69.2	2
70.2	1
71.2	1
74.2	17
84.1	999
85.1	17
87.1	6
97.1	2
101.3	2
102.1	28
109.1	1
111.1	15
112.2	4
130.1	10

NAME: 2-Aminobutyric acid; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 104.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: CCC(N)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
INCHIKEY: InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N
COLLISIONENERGY: 40
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000144; CAS 2623-91-8; HMDB HMDB00650; KEGG C02261; LIPIDMAPS LMFA01100043;
Comment: PrecursorMz=104.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 4
58.1	999
59.1	1
75.5	1
104.1	3

NAME: Tryptophan; LC-ESI-IT; MS2; m/z
PRECURSORMZ: 205.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-IT
INSTRUMENT: LTQ XL, Thermo Finnigan
Authors: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
License: CC BY-NC-ND
SMILES: OC(=O)C([H])(N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 40
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank MT000149; CAS 73-22-3; HMDB HMDB00929; KEGG C00078;
Comment: PrecursorMz=205.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-IT, CE=40
Num Peaks: 4
159.2	2
187.2	1
188.1	999
189.1	4

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 734.46852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 35
FORMULA: C37H67NO13
RETENTIONTIME: 673.366
IONMODE: Positive
Links: MassBank CE000001; PUBCHEM CID;
Comment: PrecursorMz=734.46852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 12
209.1395	104
216.5646	98
220.6165	95
225.9743	81
242.0475	77
299.8974	80
319.856	94
345.3159	90
421.36	99
558.3647	106
576.3721	999
689.9312	92

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 734.46852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 45
FORMULA: C37H67NO13
RETENTIONTIME: 674.082
IONMODE: Positive
Links: MassBank CE000002; PUBCHEM CID;
Comment: PrecursorMz=734.46852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 9
261.6725	166
288.521	148
339.2045	145
447.4662	148
545.0291	179
554.6737	159
576.3737	999
621.1739	168
623.1035	150

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 734.46852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 55
FORMULA: C37H67NO13
RETENTIONTIME: 674.82
IONMODE: Positive
Links: MassBank CE000003; PUBCHEM CID;
Comment: PrecursorMz=734.46852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 8
208.7983	333
257.8738	229
267.3602	219
268.9737	277
429.598	250
439.2672	272
506.1773	246
576.3732	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 734.46852
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N
COLLISIONENERGY: 70
FORMULA: C37H67NO13
RETENTIONTIME: 675.559
IONMODE: Positive
Links: MassBank CE000004; PUBCHEM CID;
Comment: PrecursorMz=734.46852, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 4
354.606	716
469.6035	713
481.4991	744
576.3673	999

NAME: Laudanosine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 358.20129
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
INCHI: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
INCHIKEY: InChIKey=KGPAYJZAMGEDIQ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C21H27NO4
RETENTIONTIME: 503.452
IONMODE: Positive
Links: MassBank CE000006; PUBCHEM CID;
Comment: PrecursorMz=358.20129, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 28
114.7933	1
115.822	1
118.5659	1
127.9903	1
136.9727	1
151.0754	9
165.0912	8
165.6095	1
174.0672	2
182.5223	1
188.1049	2
188.464	1
189.091	28
190.0867	6
190.2691	1
191.094	7
205.7853	5
206.1175	999
206.4511	3
230.7019	1
295.1325	7
296.1408	6
315.1595	5
327.1591	128
329.1708	2
342.1613	3
343.1818	2
364.1948	1

NAME: Laudanosine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 358.20129
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
INCHI: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
INCHIKEY: InChIKey=KGPAYJZAMGEDIQ-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C21H27NO4
RETENTIONTIME: 504.168
IONMODE: Positive
Links: MassBank CE000007; PUBCHEM CID;
Comment: PrecursorMz=358.20129, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 35
95.27564	1
109.23	1
112.8975	1
118.7662	1
121.1992	1
127.2859	1
136.1201	1
139.8464	1
141.8273	1
145.3624	1
151.0754	9
165.0909	8
174.0674	4
188.1042	2
188.4643	1
189.0909	31
190.0875	5
191.0942	7
192.1016	1
205.7829	5
206.1175	999
206.452	3
215.9099	1
218.0959	1
220.5435	1
295.1331	7
296.1411	6
302.4748	1
312.1428	1
315.1589	5
326.1772	2
327.1591	136
341.1709	2
343.1834	2
380.9295	1

NAME: Laudanosine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 358.20129
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
INCHI: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
INCHIKEY: InChIKey=KGPAYJZAMGEDIQ-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C21H27NO4
RETENTIONTIME: 504.905
IONMODE: Positive
Links: MassBank CE000008; PUBCHEM CID;
Comment: PrecursorMz=358.20129, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 31
103.6262	1
103.8092	1
110.9808	1
117.1416	1
120.043	1
151.0755	8
154.8321	1
158.071	2
162.0928	2
165.0912	9
174.0678	3
178.2532	1
185.9198	1
189.091	33
190.0864	6
191.094	9
191.2133	1
203.1085	2
205.7864	3
206.1176	999
206.4481	2
213.1887	1
219.5347	1
295.133	8
296.1393	7
312.1329	1
315.1587	6
326.1767	2
327.1591	131
341.1869	2
343.1773	2

NAME: Laudanosine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 358.20129
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
INCHI: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
INCHIKEY: InChIKey=KGPAYJZAMGEDIQ-UHFFFAOYNA-N
COLLISIONENERGY: 70
FORMULA: C21H27NO4
RETENTIONTIME: 505.643
IONMODE: Positive
Links: MassBank CE000009; PUBCHEM CID;
Comment: PrecursorMz=358.20129, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 37
98.72562	1
103.9981	1
106.5378	1
108.2361	1
110.2863	1
111.1444	1
130.2371	1
150.068	2
151.0754	11
162.0909	2
165.0909	8
172.6095	1
174.0673	4
175.7845	1
188.1062	2
189.0909	37
190.0864	7
191.0937	10
191.6557	1
192.1029	2
203.1072	1
205.7826	3
206.1176	999
206.4528	2
210.5387	1
218.646	2
264.1119	3
270.707	1
274.0854	1
280.1111	1
295.1332	6
295.8746	1
296.1405	7
315.1584	6
327.1591	135
329.1768	2
341.1731	2

NAME: Genistein; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 271.0601
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H10O5
RETENTIONTIME: 784.952
IONMODE: Positive
Links: MassBank CE000011; PUBCHEM CID;
Comment: PrecursorMz=271.0601, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 51
75.81464	1
83.9803	1
94.80582	1
111.0072	2
119.0493	1
121.0279	3
123.4602	1
129.0706	1
131.049	1
133.0285	3
145.0284	26
147.0438	1
149.0233	41
152.8106	1
153.0181	145
154.0211	1
159.044	27
165.0184	6
169.0649	4
173.0595	2
177.0189	1
181.0665	1
182.1909	1
185.0597	1
187.039	9
197.0598	9
198.198	1
199.0751	1
201.0545	3
203.0707	1
214.9336	1
215.0705	109
216.075	2
225.0548	14
227.0698	3
229.0494	2
243.0656	84
244.0685	2
252.4876	1
253.0499	50
254.0505	1
270.5681	6
271.0604	999
271.2545	3
271.5576	5
271.8679	2
272.0633	346
272.2596	1
272.5582	1
273.1492	1
292.1581	1

NAME: Genistein; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 271.0601
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H10O5
RETENTIONTIME: 785.308
IONMODE: Positive
Links: MassBank CE000012; PUBCHEM CID;
Comment: PrecursorMz=271.0601, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 64
77.52111	1
78.69275	1
91.05365	3
108.7789	1
111.0077	5
119.0491	4
119.6762	1
121.0281	11
127.2292	1
131.0493	4
133.0286	12
141.0702	3
145.0284	92
147.0444	5
149.0234	138
152.8055	1
153.0182	492
153.2291	1
153.8523	1
154.0218	4
157.0645	2
159.044	96
161.0615	2
165.0183	24
169.0649	12
173.0594	10
175.0748	3
177.0185	3
181.0649	7
183.0455	3
185.0605	4
187.0392	28
188.4541	1
194.6989	1
197.0599	33
198.6393	1
199.0761	2
200.0458	1
201.0547	8
203.0704	6
211.0388	1
214.8593	1
215.0705	373
215.4257	2
215.7317	1
216.0733	6
220.5607	1
225.055	53
227.0706	12
229.0496	7
243.0656	276
244.0689	5
252.8772	1
253.0499	172
254.0542	6
270.4155	1
270.5595	4
270.8665	6
271.0605	999
271.5598	2
271.7365	2
271.869	5
272.0635	801
272.2605	3

NAME: Genistein; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 271.0601
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O5
RETENTIONTIME: 785.693
IONMODE: Positive
Links: MassBank CE000013; PUBCHEM CID;
Comment: PrecursorMz=271.0601, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 68
73.22526	2
74.79234	2
75.02106	2
89.0383	2
104.0967	2
109.0281	2
111.0076	6
115.0551	3
119.049	8
121.0281	15
124.3561	2
129.0704	2
131.0492	8
133.0282	19
141.0704	4
145.0284	146
146.0306	4
147.0443	5
149.0234	222
150.026	5
153.0182	808
154.0215	22
157.0651	4
158.7237	2
159.0439	154
160.0475	6
161.0598	3
165.0182	38
169.0647	24
173.0595	17
175.0757	5
177.0177	4
181.0652	11
183.0444	4
185.0591	8
187.0391	47
188.0402	3
193.7852	2
197.0598	58
198.0622	5
199.0754	3
201.0546	16
203.0705	8
211.0378	2
213.0556	3
214.932	3
215.0705	610
216.0737	37
225.0548	88
226.0599	5
227.07	20
229.0505	9
231.7222	2
242.8999	3
243.0655	462
244.0689	29
249.1945	2
249.3524	2
253.0497	287
254.0532	23
270.8677	3
271.0605	522
271.2484	2
271.5661	3
271.6728	3
271.8675	6
272.0635	999
272.2532	2

NAME: Tyramine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 138.09134
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H11NO
RETENTIONTIME: 506.793
IONMODE: Positive
Links: MassBank CE000015; PUBCHEM CID;
Comment: PrecursorMz=138.09134, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 25
50.51866	8
50.70189	7
52.91081	10
54.20741	11
63.042	8
65.25687	8
78.64844	9
83.58054	10
86.77959	9
90.99116	8
93.0022	9
96.41893	8
96.96066	23
100.7249	8
114.7275	8
120.0442	999
123.266	7
124.9666	15
139.5682	8
144.0805	8
152.4496	9
154.3871	9
168.4278	8
172.4505	8
188.4374	11

NAME: Tyramine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 138.09134
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H11NO
RETENTIONTIME: 507.528
IONMODE: Positive
Links: MassBank CE000016; PUBCHEM CID;
Comment: PrecursorMz=138.09134, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 20
50.04922	7
53.30502	5
59.49259	6
60.19943	6
63.67799	6
64.1369	6
65.18912	6
66.75792	6
78.77338	6
84.32792	5
95.4773	6
96.07297	5
96.96078	11
100.6057	6
119.8978	6
120.0442	999
122.8877	8
131.6872	7
163.3727	7
167.3499	5

NAME: Tyramine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 138.09134
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H11NO
RETENTIONTIME: 508.262
IONMODE: Positive
Links: MassBank CE000017; PUBCHEM CID;
Comment: PrecursorMz=138.09134, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 20
53.69446	6
57.88911	6
65.24566	6
66.15778	5
67.46101	6
69.6029	5
77.21934	5
91.06669	6
92.03951	6
96.96066	13
99.71918	6
101.2607	5
102.2792	6
110.984	6
116.4057	5
120.0442	999
122.744	6
123.8257	6
130.9046	6
141.6502	8

NAME: Tyramine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 138.09134
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCN)O
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 70
FORMULA: C8H11NO
RETENTIONTIME: 509.002
IONMODE: Positive
Links: MassBank CE000018; PUBCHEM CID;
Comment: PrecursorMz=138.09134, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 33
51.05769	5
53.19343	4
57.35803	5
60.60231	5
62.6262	5
64.29036	6
67.67778	4
68.47677	5
68.87952	5
74.00146	5
80.89787	6
86.6979	5
88.20424	4
90.92172	5
92.94755	5
95.5311	5
96.96084	9
98.41317	5
102.387	4
109.8135	6
117.2186	5
119.8985	6
120.0442	999
124.9679	6
130.0241	4
141.2865	6
154.8373	5
155.5008	4
159.533	5
163.7578	4
189.0728	5
194.7672	7
198.4664	4

NAME: 4-Methylumbelliferylglucuronide; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 353.08672
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
INCHI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
INCHIKEY: InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N
COLLISIONENERGY: 35
FORMULA: C16H16O9
RETENTIONTIME: 526.264
IONMODE: Positive
Links: MassBank CE000020; PUBCHEM CID;
Comment: PrecursorMz=353.08672, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 21
100.6818	1
101.9566	1
105.069	2
111.0789	1
118.935	1
121.0638	2
148.5141	1
168.9734	1
177.0541	999
190.25	1
219.2546	1
281.1296	1
304.0681	15
322.705	1
335.1095	6
350.8793	1
353.5451	1
356.2048	1
371.7531	1
379.6735	1
392.144	1

NAME: 4-Methylumbelliferylglucuronide; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 353.08672
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
INCHI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
INCHIKEY: InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N
COLLISIONENERGY: 45
FORMULA: C16H16O9
RETENTIONTIME: 526.977
IONMODE: Positive
Links: MassBank CE000021; PUBCHEM CID;
Comment: PrecursorMz=353.08672, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 23
103.0605	1
105.069	2
106.1982	1
121.0649	2
123.2106	1
123.8451	1
125.489	1
138.0836	1
150.2554	1
177.0542	999
177.324	4
184.7283	1
209.7733	1
215.6251	1
235.9739	1
302.434	1
304.0685	17
306.3196	1
313.4309	1
335.1109	8
340.6929	1
361.1206	1
367.6133	1

NAME: 4-Methylumbelliferylglucuronide; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 353.08672
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
INCHI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
INCHIKEY: InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N
COLLISIONENERGY: 55
FORMULA: C16H16O9
RETENTIONTIME: 527.716
IONMODE: Positive
Links: MassBank CE000022; PUBCHEM CID;
Comment: PrecursorMz=353.08672, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 13
105.0695	3
121.0644	2
126.5044	1
175.2809	1
177.0543	999
188.4553	1
263.8102	1
303.0653	1
303.4883	1
304.0681	19
321.3128	1
335.1108	8
394.2924	1

NAME: 4-Methylumbelliferylglucuronide; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 353.08672
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
INCHI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
INCHIKEY: InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N
COLLISIONENERGY: 70
FORMULA: C16H16O9
RETENTIONTIME: 0
IONMODE: Positive
Links: MassBank CE000023; PUBCHEM CID;
Comment: PrecursorMz=353.08672, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 18
105.0695	3
120.0027	1
121.0648	2
132.3611	1
134.6159	1
139.7764	1
140.5125	1
149.0584	1
150.2562	1
158.482	1
177.0544	999
216.3937	1
220.6183	1
235.0606	1
295.1017	1
303.0632	1
304.0679	15
335.1096	5

NAME: Cinchonine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 295.18049
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-QHQSXHFQSA-N
COLLISIONENERGY: 35
FORMULA: C19H22N2O
RETENTIONTIME: 207.976
IONMODE: Positive
Links: MassBank CE000025; PUBCHEM CID;
Comment: PrecursorMz=295.18049, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 122
81.93244	1
83.52045	1
90.25141	1
91.05399	5
92.03505	1
93.06893	3
94.0652	2
95.77268	1
96.08052	4
100.2689	1
104.1903	1
105.0696	7
106.0651	4
107.0857	3
108.0803	7
108.5725	1
109.102	1
110.0961	16
113.3341	1
117.0696	4
120.0808	4
122.0961	15
124.112	6
130.065	62
132.0806	16
134.0963	74
134.3919	1
135.1044	9
136.1116	4
138.128	2
142.065	12
143.0731	14
144.0807	53
145.9909	1
146.0958	3
148.1118	3
154.0651	58
155.0731	8
156.0807	84
158.0965	2
166.1226	26
167.0729	11
168.0808	124
169.0762	19
170.0963	11
171.0916	9
172.0755	12
174.0918	1
179.6028	1
180.0807	38
181.0764	8
182.0964	19
183.0917	20
184.0765	4
185.1074	7
190.1229	2
192.0804	7
193.0886	3
194.0965	28
194.6875	1
195.0929	7
196.112	25
197.1074	38
198.1281	2
198.2317	1
204.0813	8
205.0887	6
206.0965	21
207.1021	4
208.1121	26
209.1079	18
210.1275	11
211.1246	2
217.089	6
218.0964	13
219.1042	13
220.1121	25
221.1078	11
222.1224	18
223.1232	57
224.1434	5
229.4168	1
230.0971	2
231.1046	8
232.1124	22
233.1185	4
234.1279	146
235.1228	47
236.1349	30
238.159	2
244.1142	2
245.1202	4
246.1279	52
248.1436	56
249.1383	14
250.1586	6
252.1381	16
260.1438	16
262.1471	3
265.1699	3
266.154	7
267.187	4
272.5912	1
275.1549	17
276.657	5
276.8377	2
276.972	4
277.1703	925
277.6862	3
278.173	25
294.2457	1
294.6164	4
294.817	2
294.9653	5
295.1806	999
295.3941	3
295.6165	3
295.7463	3
295.9636	3
296.1833	616
296.4007	2
296.7543	2

NAME: Cinchonine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 295.18049
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-QHQSXHFQSA-N
COLLISIONENERGY: 45
FORMULA: C19H22N2O
RETENTIONTIME: 208.688
IONMODE: Positive
Links: MassBank CE000026; PUBCHEM CID;
Comment: PrecursorMz=295.18049, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 114
81.34481	1
84.30544	1
91.05399	5
91.42849	1
93.06951	3
94.06492	2
95.46685	1
96.08045	5
99.96451	1
105.0696	9
106.0651	5
107.0855	3
108.0805	7
110.0963	16
117.07	3
118.0662	1
119.0717	2
120.0801	3
122.0963	15
124.112	7
124.2411	1
128.4853	1
130.065	65
132.0807	18
134.0963	81
135.1042	10
136.112	4
138.1283	2
142.0651	15
143.073	16
144.0807	59
146.0961	4
148.1117	3
154.0652	66
155.0736	7
156.0807	96
158.096	2
166.1227	25
167.0731	12
168.0808	140
169.0761	22
170.0964	12
171.0915	10
172.0757	13
174.0888	2
180.0807	43
181.0765	6
182.0965	19
183.0917	21
184.0757	3
185.1075	6
186.0926	2
192.0814	8
193.0883	3
194.0965	31
195.093	6
196.1121	29
197.1075	43
198.1285	2
204.0814	9
205.0885	9
206.0966	24
207.1003	5
208.1121	29
209.108	21
210.1275	11
211.1224	2
217.0891	7
218.0965	16
219.1042	14
220.1122	27
221.1081	13
222.123	21
223.1232	63
224.1435	6
231.1048	9
231.64	1
232.1125	23
233.1201	5
233.9704	1
234.128	158
235.1229	46
236.1345	33
238.1601	1
244.1129	2
245.1187	4
246.128	55
248.1437	56
249.1386	17
250.1592	8
252.1386	18
258.1291	1
260.1439	19
262.1464	3
265.1702	2
266.1547	6
267.1856	5
275.1548	17
276.6568	4
276.8313	2
276.9685	7
277.1703	999
277.3731	3
277.684	2
278.1731	28
294.6169	2
294.9586	2
295.1807	431
295.4037	2
295.8107	2
295.9612	4
296.1835	612
296.3818	1
296.4043	2

NAME: Cinchonine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 295.18049
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O
INCHI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1
INCHIKEY: InChIKey=KMPWYEUPVWOPIM-QHQSXHFQSA-N
COLLISIONENERGY: 55
FORMULA: C19H22N2O
RETENTIONTIME: 226.521
IONMODE: Positive
Links: MassBank CE000027; PUBCHEM CID;
Comment: PrecursorMz=295.18049, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 122
91.05377	4
93.0696	3
94.06485	2
94.55768	1
96.08014	3
104.4506	1
105.0696	7
106.0647	5
106.4643	1
107.0853	3
108.0803	8
109.1716	1
110.0961	16
117.0697	4
118.0645	2
119.0845	1
120.0802	4
121.2406	1
122.0961	14
124.1121	6
126.3857	1
128.7474	1
130.0648	67
130.3048	1
132.0804	19
134.0961	78
135.1043	10
136.1116	5
138.1277	2
142.065	14
143.0727	15
144.0805	61
144.8856	1
146.0957	3
148.1113	4
154.0649	63
155.0729	7
156.0805	93
158.0604	2
164.3462	1
165.9578	1
166.1226	26
167.0727	12
168.0805	136
169.0759	19
169.4639	1
170.096	13
171.0915	10
172.0753	14
174.0908	2
174.3489	1
175.175	1
180.0805	43
181.0767	7
182.096	21
183.0915	21
184.0746	5
185.1071	8
186.0897	3
187.6747	1
190.1214	2
192.0805	7
193.089	3
194.0962	29
195.0922	7
196.1117	28
197.1072	46
198.1268	2
204.0808	9
205.089	8
206.0962	24
207.0991	4
208.1119	27
209.1078	21
210.1268	12
211.1231	2
217.0883	6
218.0966	16
219.1036	15
220.1118	27
221.1078	12
222.1233	21
223.1227	64
224.1426	6
228.9063	1
230.0966	3
231.1045	9
232.1121	24
233.1187	4
234.1276	162
235.1224	49
236.1342	34
238.1572	2
244.1087	1
245.1192	5
246.1276	56
248.1434	59
249.1382	18
250.1585	8
252.1382	19
258.131	1
260.1436	18
262.1476	4
265.1693	2
266.1546	6
267.1858	5
275.1546	16
276.6566	5
276.834	3
277.1698	999
277.3712	4
277.5074	2
277.684	4
278.1725	30
295.1802	113
295.6156	3
295.8112	1
295.9603	4
296.1832	680
296.4062	3
296.5613	1
296.753	2

NAME: Bicuculline; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 368.11287
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
INCHI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
INCHIKEY: InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N
COLLISIONENERGY: 35
FORMULA: C20H17NO6
RETENTIONTIME: 0
IONMODE: Positive
Links: MassBank CE000029; PUBCHEM CID;
Comment: PrecursorMz=368.11287, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 84
100.3957	1
109.0746	1
110.3924	1
116.8491	1
119.0489	1
124.5521	1
138.5616	1
139.6211	1
149.0596	24
159.0434	1
174.0543	1
175.0389	2
175.8297	1
176.0704	21
179.0346	2
188.0712	4
189.0786	7
189.7934	2
190.0862	332
190.3775	1
191.0944	8
193.0496	2
193.2034	1
203.9738	1
211.3639	1
223.0755	1
232.0595	2
235.0755	3
246.5631	1
249.0559	2
251.0708	5
261.0545	6
263.0705	7
265.0871	4
267.0631	1
277.0499	20
279.0651	6
281.0811	8
289.0498	39
291.0656	14
292.0744	5
293.081	11
295.0606	10
297.0777	1
297.3971	1
302.4612	1
303.0663	7
305.0803	2
305.6075	1
306.057	1
306.4582	5
306.8253	7
307.0602	999
307.2963	4
307.5076	1
307.664	4
308.063	16
309.0753	10
318.4222	1
318.81	2
319.0597	260
319.309	1
319.7004	1
320.0655	4
321.0744	5
322.1074	1
325.07	46
326.0738	1
332.0915	10
333.0755	5
335.0785	38
337.0704	50
338.0984	1
339.0876	2
350.1022	48
353.088	1
366.0829	1
367.3216	1
368.1127	178
368.2166	1
368.8077	1
369.1158	252
369.4263	1
369.9124	1

NAME: Apomorphine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 268.13321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N
COLLISIONENERGY: 35
FORMULA: C17H17NO2
RETENTIONTIME: 431.702
IONMODE: Positive
Links: MassBank CE000031; PUBCHEM CID;
Comment: PrecursorMz=268.13321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 44
71.70197	1
75.92607	1
76.81597	1
83.93681	1
89.27789	1
95.94159	1
97.7346	1
106.7791	1
117.7625	1
132.6049	1
150.4041	1
159.8183	1
160.1301	1
173.4441	1
174.3142	1
177.2409	1
182.2237	1
188.4506	1
189.0673	1
191.0849	4
196.4677	1
207.0811	2
216.7132	1
216.978	1
218.7212	1
218.9415	1
219.0804	181
219.2216	1
219.4422	1
220.0804	1
220.561	1
222.6351	1
225.0908	3
233.0968	5
237.0906	999
237.4994	3
237.7615	1
237.923	1
238.0937	4
251.1067	1
267.6443	1
267.9459	1
268.1328	118
269.136	77

NAME: Apomorphine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 268.13321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N
COLLISIONENERGY: 45
FORMULA: C17H17NO2
RETENTIONTIME: 432.33
IONMODE: Positive
Links: MassBank CE000032; PUBCHEM CID;
Comment: PrecursorMz=268.13321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 30
80.76871	1
107.7755	1
109.7476	1
115.8071	1
140.0464	1
141.4908	1
153.2459	1
169.5607	1
178.0466	1
189.0658	1
191.0854	5
207.0809	3
211.715	1
216.7307	1
218.7179	1
218.9399	1
219.0805	199
220.0843	1
222.6699	1
225.0914	4
232.983	1
233.0971	4
237.0906	999
237.5009	3
238.0942	7
241.3026	1
251.1065	1
268.1329	39
269.1361	103
292.5642	1

NAME: Apomorphine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 268.13321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N
COLLISIONENERGY: 55
FORMULA: C17H17NO2
RETENTIONTIME: 433.068
IONMODE: Positive
Links: MassBank CE000033; PUBCHEM CID;
Comment: PrecursorMz=268.13321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 30
74.9477	1
78.87988	1
85.96381	1
87.36732	1
102.2895	1
102.8009	1
115.1108	1
130.1225	1
133.6577	1
150.1755	1
189.066	1
191.0854	4
196.4679	1
204.8537	1
207.0809	3
219.0806	197
219.4465	1
220.0823	1
220.5637	1
225.0911	3
233.0971	4
236.2798	1
237.0907	999
237.7749	1
238.094	5
250.0833	1
251.1046	1
268.1328	10
269.1362	43
283.2154	1

NAME: Apomorphine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 268.13321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N
COLLISIONENERGY: 70
FORMULA: C17H17NO2
RETENTIONTIME: 433.692
IONMODE: Positive
Links: MassBank CE000034; PUBCHEM CID;
Comment: PrecursorMz=268.13321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 34
70.4511	1
87.99541	1
90.82288	1
91.97012	1
100.7731	1
107.2025	1
108.832	1
110.5682	1
123.5264	1
127.8101	1
162.3207	1
163.0357	1
179.5661	1
189.0647	1
191.0854	4
196.4677	1
205.8608	1
207.0807	3
212.6493	1
218.7148	1
219.0807	197
219.4474	1
220.0842	7
225.0913	3
233.0969	4
234.5003	1
236.4048	1
237.0909	999
237.7761	1
238.0939	27
251.1052	1
269.1365	3
277.2858	1
298.946	1

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO2
RETENTIONTIME: 136.268
IONMODE: Positive
Links: MassBank CE000036; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 24
50.64317	1
53.59906	1
56.34402	1
58.75519	1
66.86214	3
75.61083	1
75.95448	1
77.90075	1
81.96382	1
82.23685	1
85.53848	1
86.09296	1
89.05286	1
91.39153	1
92.46307	1
93.06479	1
95.17761	1
103.0531	2
120.08	999
131.0483	29
141.8027	1
149.0588	28
151.9895	1
180.8368	1

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 45
FORMULA: C9H11NO2
RETENTIONTIME: 137.005
IONMODE: Positive
Links: MassBank CE000037; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 32
54.72458	1
66.86246	2
68.37445	1
70.00498	1
71.11806	1
73.89899	1
77.4774	1
80.42477	1
81.33295	1
82.11086	1
82.2246	1
82.71581	1
86.24741	1
87.42565	1
103.0524	2
103.4861	1
107.0481	1
110.3094	1
120.08	999
128.0728	1
131.0484	28
136.7677	1
148.0754	3
149.0588	31
158.4107	1
163.0107	1
164.1678	1
171.2876	1
173.552	1
180.0469	1
182.1351	1
185.6911	1

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 55
FORMULA: C9H11NO2
RETENTIONTIME: 137.738
IONMODE: Positive
Links: MassBank CE000038; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 26
50.64569	1
56.25068	1
56.54517	1
58.86714	1
65.57906	1
66.86244	2
69.61019	1
70.0209	1
82.42428	1
83.65218	1
84.08631	1
96.49605	1
100.3701	1
103.0535	3
107.0481	2
110.4862	1
110.6301	1
120.08	999
131.0483	28
133.9644	1
148.0742	2
149.0588	29
151.685	1
155.9104	2
159.3018	1
162.3508	1

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 70
FORMULA: C9H11NO2
RETENTIONTIME: 138.472
IONMODE: Positive
Links: MassBank CE000039; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 22
51.8716	1
53.51955	1
53.99792	1
57.57305	1
59.61811	2
64.23994	1
64.73802	1
66.86259	3
69.65127	1
73.30623	1
101.1981	1
103.0534	2
109.4804	1
120.08	999
130.9075	2
131.0483	29
132.489	2
132.9538	1
138.9927	2
149.0588	30
165.5228	2
170.8009	2

NAME: Amentoflavone; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 539.09728
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C30H18O10
RETENTIONTIME: 850.456
IONMODE: Positive
Links: MassBank CE000041; PUBCHEM CID;
Comment: PrecursorMz=539.09728, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 72
145.5097	1
155.4579	1
174.7843	1
188.4365	1
210.2901	1
222.9658	1
229.6412	1
242.0584	1
251.0334	1
261.0987	1
269.0467	2
270.0517	10
307.0605	2
311.0555	3
325.0441	2
335.0553	21
336.0648	1
337.034	4
345.0757	2
347.0555	26
348.0625	1
359.0554	21
360.0624	1
361.0362	3
367.8676	1
375.0503	13
376.0571	3
376.2531	1
376.7544	1
377.0659	278
377.1741	1
377.3753	1
377.8815	1
378.069	19
379.0472	1
381.8663	1
387.0864	48
388.0901	3
389.069	1
401.0661	15
401.5519	1
401.8672	1
402.1445	5
402.32	3
402.4629	2
402.7017	6
403.0448	999
403.3949	4
403.6255	1
403.7661	1
404.0474	73
404.1512	2
413.0633	4
418.0638	2
419.0755	14
421.0549	21
422.0615	1
427.0777	1
439.1171	2
445.0547	10
453.0944	3
471.1064	2
479.0715	1
495.1073	15
496.1082	1
497.0861	69
498.0885	6
502.4985	1
511.1003	3
521.0856	10
522.0932	1
527.8734	1

NAME: Amentoflavone; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 539.09728
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C30H18O10
RETENTIONTIME: 851.169
IONMODE: Positive
Links: MassBank CE000042; PUBCHEM CID;
Comment: PrecursorMz=539.09728, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 64
168.6996	1
177.5384	1
188.4595	1
206.4773	1
242.0533	1
251.0289	1
269.0447	2
270.0525	9
283.0617	1
285.834	1
288.8349	1
307.0596	1
311.0554	2
325.0452	3
335.0552	21
337.034	4
345.0764	2
347.0553	24
359.0551	21
361.0369	4
375.0497	14
376.0594	2
376.2556	1
376.7541	1
377.0658	283
377.1724	1
377.3951	1
378.0682	9
379.0426	1
384.1525	1
387.0862	50
388.0919	2
389.0712	1
389.465	1
401.0652	12
401.5612	1
402.1486	6
402.3467	1
402.4542	3
402.6959	5
403.0447	999
403.3861	4
403.6387	2
403.7485	1
403.9429	5
404.0468	36
404.8541	1
407.0898	1
413.0641	4
418.0677	1
419.0753	13
421.0542	23
439.1142	3
445.0554	9
453.0969	3
455.0775	2
471.1049	1
479.0776	1
495.1071	16
497.0858	70
498.0911	2
511.1013	3
521.0869	11
564.8625	1

NAME: Amentoflavone; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 539.09728
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C30H18O10
RETENTIONTIME: 851.912
IONMODE: Positive
Links: MassBank CE000043; PUBCHEM CID;
Comment: PrecursorMz=539.09728, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 56
161.3191	1
188.4335	1
242.0589	1
251.0354	1
258.4126	1
269.0458	3
270.0528	10
307.0562	2
311.0552	3
325.045	3
335.0552	24
337.0344	4
339.442	1
345.0755	3
347.0555	26
359.0555	19
361.0367	3
365.2896	1
375.0506	11
376.0568	2
377.066	276
378.0687	5
379.0453	2
383.3315	1
384.1514	1
387.0865	51
401.0653	14
401.5611	1
402.1449	5
402.4565	2
402.6942	5
403.0451	999
403.3918	4
403.6363	2
404.0468	21
413.0634	4
418.0676	2
419.0759	14
421.0547	24
439.1142	4
445.0557	9
453.0963	3
455.0798	2
463.5381	1
469.2717	1
471.1045	2
495.1082	16
497.0863	72
498.0829	1
511.1036	3
516.5856	1
521.0865	11
521.1974	1
537.8989	1
546.3378	1
587.4814	1

NAME: Amentoflavone; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 539.09728
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
INCHI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIKEY: InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N
COLLISIONENERGY: 70
FORMULA: C30H18O10
RETENTIONTIME: 852.645
IONMODE: Positive
Links: MassBank CE000044; PUBCHEM CID;
Comment: PrecursorMz=539.09728, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 45
156.2919	1
177.5191	1
181.194	1
188.4707	1
251.0389	1
269.0419	3
270.0525	9
295.6971	1
302.4221	2
307.0619	2
311.0543	3
319.0591	2
325.046	6
335.0548	23
337.0353	4
347.0552	25
359.0547	21
361.0336	3
375.0502	13
376.4261	1
376.7481	2
377.0657	280
378.0654	1
387.0862	54
401.0657	15
402.1449	5
402.6912	6
403.0447	999
403.3978	3
404.0444	7
413.0645	5
418.0704	2
419.0754	16
421.0544	23
439.1149	4
445.0544	9
453.0945	3
455.0758	3
471.1033	3
479.0729	2
488.4992	1
495.107	15
497.0859	72
511.0994	4
521.0871	12

NAME: Biochanin_A; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 285.07576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H12O5
RETENTIONTIME: 963.521
IONMODE: Positive
Links: MassBank CE000046; PUBCHEM CID;
Comment: PrecursorMz=285.07576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 60
75.16769	1
81.20742	1
95.0486	1
100.1372	1
103.0537	1
107.0486	2
114.108	1
118.0412	2
121.0281	3
123.044	63
124.0154	8
124.4882	1
128.5271	1
131.0493	1
133.0648	1
139.0389	5
147.044	1
149.0233	36
152.0104	86
153.0181	20
158.9023	1
163.039	4
167.0336	3
170.0206	1
173.0604	1
179.034	24
180.1451	1
180.5836	1
183.0801	1
187.0747	1
188.4504	1
192.0421	2
195.8385	1
197.0601	2
199.0752	1
201.0549	4
211.0772	1
215.0708	4
225.0531	1
229.0861	92
239.0705	1
242.0576	6
243.0652	1
252.042	25
252.6079	1
253.0499	94
253.2242	1
255.0657	7
257.0812	17
259.8272	1
267.0664	2
269.045	46
269.5675	1
269.858	1
270.0528	177
271.0572	1
284.2934	1
285.0758	999
285.6037	3
286.0789	94

NAME: Biochanin_A; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 285.07576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C16H12O5
RETENTIONTIME: 963.779
IONMODE: Positive
Links: MassBank CE000047; PUBCHEM CID;
Comment: PrecursorMz=285.07576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 67
79.05463	1
80.39663	1
80.64686	1
81.37022	1
95.04873	2
103.0537	3
107.0491	5
118.041	5
121.0282	7
122.2748	1
123.0438	161
124.0152	23
131.0488	4
133.0641	2
135.0445	2
139.0387	13
147.0442	4
149.0232	95
152.0102	228
153.0179	54
159.0443	2
161.0987	1
163.0388	10
165.016	1
167.0329	6
169.0642	1
170.0211	2
173.0597	4
179.0336	61
183.0798	2
187.0757	3
192.0419	4
197.06	7
199.0749	4
201.0547	12
211.0755	4
214.0612	1
215.0698	10
217.0852	1
225.0539	3
229.0858	235
239.0703	5
242.0575	15
243.0657	4
252.0417	71
252.6049	1
253.0495	244
255.0653	20
257.0806	39
261.7612	1
261.8699	1
267.0651	5
269.0446	116
269.564	2
269.86	3
270.0523	465
270.248	2
271.0557	2
284.2934	1
284.5433	4
284.7285	3
284.8667	6
285.0755	999
285.2856	4
285.6069	3
285.8699	1
286.0786	223

NAME: Biochanin_A; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 285.07576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C16H12O5
RETENTIONTIME: 964.069
IONMODE: Positive
Links: MassBank CE000048; PUBCHEM CID;
Comment: PrecursorMz=285.07576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 75
76.26847	2
79.83455	2
91.5832	2
95.04903	5
96.01988	2
100.2283	2
103.0538	7
107.049	10
110.1439	2
112.5049	2
118.0411	13
119.6587	2
121.0283	14
122.7141	2
123.0439	344
124.0152	47
131.0489	9
133.0643	3
135.0439	2
139.039	24
147.0441	10
149.0233	209
150.9048	2
151.0397	3
151.8055	2
152.0102	482
153.0179	119
159.0434	5
163.0387	23
165.0186	2
167.0336	12
167.2427	2
168.5793	2
170.0217	6
173.0593	7
179.0338	137
183.0802	5
185.0597	5
187.0755	7
191.0341	4
192.0416	10
197.0596	16
199.0751	6
201.0543	24
211.0759	10
214.0615	3
214.8401	3
215.0702	24
217.0838	3
219.5139	2
220.5653	3
225.0543	8
226.0621	4
228.9373	3
229.086	505
239.0704	12
242.0575	34
243.0666	8
252.0419	149
252.6084	3
252.8739	3
253.0496	529
255.0652	40
257.0807	83
267.0653	12
269.0446	247
269.5648	4
269.8616	6
270.0523	999
270.5415	4
271.0548	4
284.4818	2
284.8698	3
285.0757	604
286.0789	317

NAME: Biochanin_A; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 285.07576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
INCHI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIKEY: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N
COLLISIONENERGY: 70
FORMULA: C16H12O5
RETENTIONTIME: 964.361
IONMODE: Positive
Links: MassBank CE000049; PUBCHEM CID;
Comment: PrecursorMz=285.07576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 75
78.52502	2
81.55209	2
83.34056	2
88.70322	2
89.16925	2
91.08395	2
95.04837	4
100.769	2
103.054	6
107.0488	14
111.6393	2
111.9475	2
118.0411	11
121.0283	17
123.0439	345
124.0152	49
129.4677	2
131.0486	8
133.0645	3
135.0437	2
139.039	27
140.7035	2
147.0437	9
149.0232	205
151.039	3
152.0102	487
153.018	115
159.0432	3
162.4965	2
163.0391	21
165.0189	2
167.0338	12
168.5829	2
169.0643	3
170.0213	6
173.059	8
179.0337	136
183.0798	6
185.0599	3
187.075	5
191.0345	3
192.0415	9
197.0595	15
199.0749	5
201.0545	28
209.3564	2
211.0753	7
213.0552	4
214.0615	3
215.0704	22
225.0542	8
226.059	3
229.0859	509
230.0895	5
238.2242	2
239.0704	9
242.0578	33
243.0655	7
252.0417	144
252.8738	4
253.0495	515
253.4903	3
254.0533	6
255.0651	43
257.0807	90
267.0647	11
269.0445	249
269.5656	5
269.8582	5
270.0522	999
270.5408	4
271.0551	15
276.0597	2
284.1497	2
286.079	41

NAME: Sinapine; LC-ESI-ITFT; MS2; CE 35 eV; [M]+
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 35
FORMULA: C16H24NO5
RETENTIONTIME: 387.644
IONMODE: Positive
Links: MassBank CE000051; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 14
92.11446	1
99.74596	1
119.084	1
129.5062	1
154.2164	1
198.1589	1
235.0587	1
250.6325	7
251.0915	999
251.5521	5
251.8611	1
252.0932	1
310.1685	1
311.1681	7

NAME: Sinapine; LC-ESI-ITFT; MS2; CE 45 eV; [M]+
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 45
FORMULA: C16H24NO5
RETENTIONTIME: 388.358
IONMODE: Positive
Links: MassBank CE000052; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 24
94.24347	1
103.9087	1
109.6258	1
110.2821	1
123.09	1
123.3675	1
145.954	1
154.2164	2
154.7657	1
155.0566	1
188.4435	1
218.4644	1
220.5354	1
236.0647	1
250.3291	1
251.0916	999
251.3839	2
251.5484	3
251.8116	1
252.0945	3
283.4225	1
291.4887	1
302.5155	1
305.679	1

NAME: Sinapine; LC-ESI-ITFT; MS2; CE 55 eV; [M]+
PRECURSORMZ: 310.16545
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 55
FORMULA: C16H24NO5
RETENTIONTIME: 389.092
IONMODE: Positive
Links: MassBank CE000053; PUBCHEM CID;
Comment: PrecursorMz=310.16545, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 19
99.66868	1
135.5217	1
145.2507	1
154.2149	2
155.5596	1
155.8509	1
174.7623	1
198.8622	1
205.7172	1
241.6056	1
250.0352	1
251.0916	999
251.5485	3
252.094	3
253.3759	1
255.7801	1
262.7344	1
295.7423	1
325.8109	1

NAME: Sinapine; LC-ESI-ITFT; MS2; CE 70 eV; [M]+
PRECURSORMZ: 310.165453
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
INCHI: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIKEY: InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O
COLLISIONENERGY: 70
FORMULA: C16H24NO5
RETENTIONTIME: 389.834
IONMODE: Positive
Links: MassBank CE000054; PUBCHEM CID;
Comment: PrecursorMz=310.165453, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 14
86.11418	1
94.02421	1
101.0971	1
123.932	1
146.4575	1
154.2165	2
184.0739	1
250.0343	1
250.3318	1
251.0915	999
251.5461	2
251.8543	1
252.0941	3
280.0562	1

NAME: Nicotinamide_dinucleotide; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 664.1164
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C([H])(O1)C([H])(O)C([H])(O)C([H])(COP([O-1])(=O)OP(O)(=O)OCC([H])(O2)C([H])(O)C([H])(O)C([H])2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N
COLLISIONENERGY: 35
FORMULA: C21H27N7O14P2
RETENTIONTIME: 71.7755
IONMODE: Positive
Links: MassBank CE000056; PUBCHEM CID;
Comment: PrecursorMz=664.1164, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 15
232.0823	47
244.8575	6
256.3131	5
330.0578	8
342.7924	6
348.0673	8
410.0264	14
428.0353	67
444.0906	25
504.0107	6
515.6671	6
522.7153	6
524.0554	999
542.0659	577
543.7484	5

NAME: Nicotinamide_dinucleotide; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 664.1164
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C([H])(O1)C([H])(O)C([H])(O)C([H])(COP([O-1])(=O)OP(O)(=O)OCC([H])(O2)C([H])(O)C([H])(O)C([H])2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N
COLLISIONENERGY: 45
FORMULA: C21H27N7O14P2
RETENTIONTIME: 72.5015
IONMODE: Positive
Links: MassBank CE000057; PUBCHEM CID;
Comment: PrecursorMz=664.1164, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 19
183.5146	7
191.5932	7
200.7509	7
232.0824	55
298.9782	7
304.3091	8
325.8592	7
370.9862	9
374.8617	8
410.0243	16
411.9739	7
428.0355	76
444.0885	28
469.9631	7
494.2242	8
524.0555	999
542.0658	503
592.2005	7
614.4898	7

NAME: Nicotinamide_dinucleotide; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 664.1164
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C([H])(O1)C([H])(O)C([H])(O)C([H])(COP([O-1])(=O)OP(O)(=O)OCC([H])(O2)C([H])(O)C([H])(O)C([H])2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N
COLLISIONENERGY: 55
FORMULA: C21H27N7O14P2
RETENTIONTIME: 73.2427
IONMODE: Positive
Links: MassBank CE000058; PUBCHEM CID;
Comment: PrecursorMz=664.1164, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 13
210.1558	12
223.1822	12
232.0824	69
243.0338	12
243.2633	11
244.3593	14
323.4636	10
393.3513	13
428.0347	99
444.0901	33
524.0554	999
542.066	526
646.7292	12

NAME: Nicotinamide_dinucleotide; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 664.1164
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C([H])(O1)C([H])(O)C([H])(O)C([H])(COP([O-1])(=O)OP(O)(=O)OCC([H])(O2)C([H])(O)C([H])(O)C([H])2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N
COLLISIONENERGY: 70
FORMULA: C21H27N7O14P2
RETENTIONTIME: 73.9862
IONMODE: Positive
Links: MassBank CE000059; PUBCHEM CID;
Comment: PrecursorMz=664.1164, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 12
208.9479	65
220.5777	93
265.6447	93
354.8777	71
360.1264	79
420.9872	73
428.0381	152
431.5781	73
524.054	999
542.0652	609
609.4488	67
642.9298	73

NAME: IAA-Val; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 275.13902
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 35
FORMULA: C15H18N2O3
RETENTIONTIME: 728.594
IONMODE: Positive
Links: MassBank CE000061; PUBCHEM CID;
Comment: PrecursorMz=275.13902, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 26
75.29128	1
79.15773	1
79.72492	1
86.00629	1
97.56205	1
99.47989	1
118.0865	65
130.0655	52
131.2748	1
145.256	1
152.4671	1
158.0602	3
163.4174	1
188.4437	1
189.3107	1
202.4122	1
217.0657	3
220.5406	2
229.1345	999
229.5285	4
237.5142	1
247.0763	19
256.6662	1
257.1295	287
265.3237	1
297.3765	1

NAME: IAA-Val; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 275.13902
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 45
FORMULA: C15H18N2O3
RETENTIONTIME: 729.306
IONMODE: Positive
Links: MassBank CE000062; PUBCHEM CID;
Comment: PrecursorMz=275.13902, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 30
76.72588	1
77.5937	1
86.74831	1
89.44647	1
89.8026	1
94.14761	1
101.9566	1
107.6012	1
109.8145	1
109.9358	1
118.0864	68
121.5311	1
129.2389	1
130.0654	51
138.1992	1
153.0166	1
154.8092	1
158.0602	4
165.1727	1
166.3365	1
217.0671	2
222.6835	1
229.1343	999
229.5272	3
234.1232	1
247.0761	18
256.9496	2
257.1293	281
257.3066	1
280.0289	1

NAME: IAA-Val; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 275.13902
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 55
FORMULA: C15H18N2O3
RETENTIONTIME: 730.04
IONMODE: Positive
Links: MassBank CE000063; PUBCHEM CID;
Comment: PrecursorMz=275.13902, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 22
84.31523	2
118.0864	66
118.8717	2
130.0654	49
131.6294	1
155.045	1
155.9839	2
158.0617	3
161.2708	2
170.7358	2
189.0288	2
217.066	3
220.9158	1
224.9811	2
227.2429	2
228.48	2
229.1344	999
229.5257	3
247.0765	23
252.0551	1
257.1294	285
259.7622	2

NAME: IAA-Val; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 275.13902
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
INCHI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
INCHIKEY: InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N
COLLISIONENERGY: 70
FORMULA: C15H18N2O3
RETENTIONTIME: 730.782
IONMODE: Positive
Links: MassBank CE000064; PUBCHEM CID;
Comment: PrecursorMz=275.13902, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 29
80.78814	2
86.40513	2
102.1589	2
103.4249	2
109.8757	2
113.9477	2
118.0864	59
125.5535	2
130.0654	53
130.6853	2
136.0015	2
156.1959	2
158.0599	3
165.5425	2
173.2401	2
179.7481	2
191.6106	2
198.4428	2
200.3681	2
217.0637	2
228.7451	5
229.1344	999
229.2862	4
229.5243	4
243.6313	2
245.0611	2
247.0762	30
257.1293	249
257.185	2

NAME: Salsolinol; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 180.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C10H13NO2
RETENTIONTIME: 64.8459
IONMODE: Positive
Links: MassBank CE000066; PUBCHEM CID;
Comment: PrecursorMz=180.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 33
50.0335	1
62.69497	1
66.9575	1
68.77006	1
69.36052	1
75.62266	1
83.15283	1
84.10738	1
90.43606	1
91.05457	1
103.4759	1
107.9356	1
115.2307	1
117.0694	11
117.3845	1
123.3281	1
125.1731	1
135.0435	1
137.0594	145
141.9487	1
143.3985	1
143.8019	1
145.0644	135
146.1757	1
148.0474	2
151.075	3
153.9626	1
163.0749	999
165.0734	2
178.8986	1
179.8294	2
180.1014	272
180.3738	1

NAME: Salsolinol; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 180.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C10H13NO2
RETENTIONTIME: 65.5802
IONMODE: Positive
Links: MassBank CE000067; PUBCHEM CID;
Comment: PrecursorMz=180.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 20
50.6283	1
62.07214	1
70.96599	1
77.04953	1
81.81844	1
90.32577	1
104.0404	1
117.0695	10
135.0437	2
137.0593	141
145.0644	131
148.0466	3
151.0745	3
152.2039	1
157.0448	1
162.0925	1
163.0748	999
165.047	3
180.1013	35
188.4395	1

NAME: Salsolinol; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 180.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C10H13NO2
RETENTIONTIME: 66.3145
IONMODE: Positive
Links: MassBank CE000068; PUBCHEM CID;
Comment: PrecursorMz=180.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 29
52.97528	1
55.86372	1
56.85471	1
65.89719	1
67.14109	1
70.05951	1
73.44529	1
79.59744	1
83.71394	1
94.35405	1
95.49144	1
111.8566	1
115.2793	1
116.1608	1
117.0694	9
120.0798	2
121.5635	1
137.0593	137
142.7497	1
145.0644	128
148.0476	3
151.0741	2
163.0748	999
163.3101	3
164.1116	1
165.0472	2
167.2128	1
168.831	1
174.8453	1

NAME: Salsolinol; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 180.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
INCHI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
INCHIKEY: InChIKey=IBRKLUSXDYATLG-UHFFFAOYNA-N
COLLISIONENERGY: 70
FORMULA: C10H13NO2
RETENTIONTIME: 67.0515
IONMODE: Positive
Links: MassBank CE000069; PUBCHEM CID;
Comment: PrecursorMz=180.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 18
50.48054	3
52.72117	3
64.35792	3
68.6144	3
69.73131	3
72.28455	3
98.33202	3
100.9374	4
117.0695	6
122.1758	3
137.0592	148
145.0642	114
162.8403	5
163.0747	999
163.3088	6
163.6469	3
181.4884	4
190.8388	3

NAME: Phlorizin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 437.14423
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N
COLLISIONENERGY: 35
FORMULA: C21H24O10
RETENTIONTIME: 663.825
IONMODE: Positive
Links: MassBank CE000071; PUBCHEM CID;
Comment: PrecursorMz=437.14423, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 23
127.2404	21
133.2878	21
137.8888	25
145.7635	22
146.655	22
149.7002	24
173.0592	26
193.2478	22
193.3834	23
222.8906	21
275.0913	208
291.9991	22
299.0919	205
317.1019	632
341.1018	525
345.4243	20
353.1024	51
365.1039	48
371.1136	86
383.1126	331
393.1334	265
401.123	178
419.1333	999

NAME: Phlorizin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 437.14423
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N
COLLISIONENERGY: 45
FORMULA: C21H24O10
RETENTIONTIME: 664.542
IONMODE: Positive
Links: MassBank CE000072; PUBCHEM CID;
Comment: PrecursorMz=437.14423, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 20
140.2264	31
148.9397	31
150.9477	33
165.7779	31
177.0005	41
210.4223	35
220.5906	35
229.521	34
275.0912	215
299.0919	269
317.1016	734
330.3766	35
341.1018	672
353.1039	74
365.1017	77
371.1114	98
383.1118	415
393.1328	414
401.1216	206
419.1327	999

NAME: Phlorizin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 437.14423
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N
COLLISIONENERGY: 55
FORMULA: C21H24O10
RETENTIONTIME: 665.279
IONMODE: Positive
Links: MassBank CE000073; PUBCHEM CID;
Comment: PrecursorMz=437.14423, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 20
127.8761	36
135.6002	36
152.0407	43
155.1731	39
155.6302	33
212.7987	33
214.1849	33
256.2162	38
266.1298	34
275.0906	203
299.091	232
317.1018	613
341.1016	709
353.1037	111
365.0981	82
371.1113	114
383.1115	443
393.1328	388
401.1224	245
419.1327	999

NAME: Phlorizin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 437.14423
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N
COLLISIONENERGY: 70
FORMULA: C21H24O10
RETENTIONTIME: 666.018
IONMODE: Positive
Links: MassBank CE000074; PUBCHEM CID;
Comment: PrecursorMz=437.14423, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 19
126.6672	89
130.2687	97
148.4438	92
149.1853	97
188.8268	85
218.7612	86
275.092	231
297.0951	93
299.0908	263
317.1019	526
325.6068	110
341.102	729
353.098	128
365.1002	127
371.1117	156
383.1128	556
393.135	531
401.1242	221
419.1323	999

NAME: Emetine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 481.30609
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
INCHI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
INCHIKEY: InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N
COLLISIONENERGY: 35
FORMULA: C29H40N2O4
RETENTIONTIME: 456.923
IONMODE: Positive
Links: MassBank CE000076; PUBCHEM CID;
Comment: PrecursorMz=481.30609, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 145
150.0681	1
151.0741	1
151.9274	1
160.0876	2
162.0909	2
163.0748	2
164.0822	4
165.0905	18
176.0825	2
177.0909	5
179.1064	14
188.0735	1
189.0894	3
190.0863	6
191.106	11
192.1015	25
193.1219	4
194.1172	15
197.0908	1
197.9792	1
201.0899	6
202.1231	3
203.1059	7
204.1014	8
205.1115	3
206.1172	22
208.6093	1
212.1085	2
213.1155	2
214.1218	4
215.103	2
216.1014	3
217.1225	3
218.1171	13
220.1328	8
222.1481	3
226.1222	1
227.0947	1
228.1015	9
229.1113	3
230.1173	32
231.1262	5
232.1337	2
240.1387	8
242.1174	12
243.1254	10
244.133	44
245.1396	3
245.7088	1
245.9813	2
246.1486	228
247.1519	19
248.1623	1
254.1531	3
256.1328	24
257.1432	8
258.1483	64
259.1582	5
260.1603	1
262.1781	1
268.1702	1
270.1486	20
271.1546	3
272.1642	185
273.1678	15
273.6589	1
274.1796	137
275.1829	13
276.1951	7
277.1992	1
283.1527	1
284.164	13
285.1718	11
286.1794	68
287.183	5
288.195	20
296.1658	1
298.1793	15
300.1953	82
301.1993	7
302.2113	5
303.207	5
383.7035	1
388.2263	3
390.2379	3
391.2704	2
392.1906	1
394.2013	1
402.2407	8
403.245	2
404.222	5
405.2467	3
406.2349	9
407.2516	1
408.2162	6
409.2151	2
415.238	3
416.2213	6
417.2477	2
418.2361	10
419.2672	9
420.241	10
421.231	1
422.2321	18
423.2372	1
425.2398	3
430.2373	10
431.2415	1
432.2526	5
433.2485	34
434.2305	28
435.2644	56
435.8528	2
436.2476	321
436.3801	2
437.253	39
447.2634	22
448.2468	43
449.2804	14
450.2622	16
451.2587	94
452.2567	6
462.2634	5
463.1336	3
463.2582	2
463.5603	1
463.8449	3
464.1556	2
464.279	501
464.707	2
464.8372	2
465.2762	257
465.427	2
465.6959	1
466.2776	21
480.8416	2
481.098	6
481.3051	241
481.5486	2
481.8444	7
482.179	4
482.3079	999
482.7668	4
483.3089	8
483.5252	5

NAME: Emetine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 481.30609
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
INCHI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
INCHIKEY: InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N
COLLISIONENERGY: 45
FORMULA: C29H40N2O4
RETENTIONTIME: 0
IONMODE: Positive
Links: MassBank CE000077; PUBCHEM CID;
Comment: PrecursorMz=481.30609, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 152
146.0597	2
147.476	2
150.0674	4
151.0752	2
160.0888	4
162.0916	4
164.0835	10
165.0908	32
166.095	3
170.0982	2
174.0909	2
176.0704	3
177.0905	12
178.0994	2
179.1067	26
189.0906	10
190.0861	15
191.106	21
192.1018	46
193.1227	9
194.1174	27
201.0909	12
202.1223	4
203.1059	14
204.1017	13
204.4104	2
205.1132	4
206.1174	39
207.1209	3
212.1056	5
213.1144	4
214.1232	10
215.1051	4
216.1025	6
217.122	4
218.1171	21
220.1335	13
222.1489	6
226.1258	3
228.1024	19
229.1106	8
230.1176	63
231.125	12
232.1336	4
240.1387	14
242.1178	23
243.1253	21
244.1332	88
245.1387	9
245.9814	2
246.1488	427
247.1521	58
250.2673	2
254.1546	7
255.1261	2
256.1332	46
257.1455	17
257.668	2
258.1484	122
259.155	19
268.1713	3
270.1488	39
271.153	8
272.1645	350
273.1678	47
274.1797	248
275.1833	37
276.1957	12
284.1639	24
285.1715	19
286.1796	126
287.1833	19
288.1952	36
289.1999	3
296.161	2
298.1801	27
299.1828	4
300.1956	144
301.1992	19
302.2113	10
303.2054	7
360.7645	2
361.9712	2
369.6659	2
372.2274	2
374.2417	2
388.2263	8
389.2299	2
390.2405	4
391.2719	6
394.1996	2
402.2421	18
403.2453	6
404.2219	12
405.2426	5
406.235	15
407.2393	4
408.2194	15
409.2161	3
415.2366	7
416.2192	8
417.2483	7
418.2363	20
419.2663	17
420.2364	15
421.2369	6
422.2318	31
423.2368	6
425.243	5
430.2367	15
431.2431	6
432.2546	11
433.2489	70
434.2289	47
435.2646	101
435.5688	2
435.8398	3
436.2479	610
436.6369	2
437.2504	137
438.2851	8
439.2583	3
447.2639	41
447.8368	2
448.2461	81
449.2549	27
450.2603	30
451.259	188
452.2595	31
453.2867	2
454.8362	2
462.2632	8
463.1413	3
463.264	7
463.8494	5
464.2791	905
464.4274	5
464.7149	5
465.0085	2
465.2773	572
465.4224	6
465.7325	2
466.2771	80
481.0925	3
481.305	299
481.5406	2
481.8488	6
482.3082	999
482.7601	3
483.3136	18
483.5142	2
483.703	2

NAME: o-Anisic acid; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 153.05462
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H8O3
RETENTIONTIME: 608.654
IONMODE: Positive
Links: MassBank CE000079; PUBCHEM CID;
Comment: PrecursorMz=153.05462, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 16
55.61611	5
55.85567	5
57.30944	5
62.39548	5
66.04669	4
78.38331	5
82.10521	5
109.1574	5
110.1513	4
112.2165	5
126.8049	5
135.0438	999
147.6762	5
159.0064	5
161.6455	5
175.0336	5

NAME: o-Anisic acid; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 153.05462
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H8O3
RETENTIONTIME: 609.389
IONMODE: Positive
Links: MassBank CE000080; PUBCHEM CID;
Comment: PrecursorMz=153.05462, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 15
52.20754	5
55.82895	5
65.57294	5
66.54089	6
68.82766	5
72.72878	4
73.00882	6
79.78085	5
85.22529	4
99.07418	6
102.7114	6
135.0438	999
142.5632	5
144.63	5
194.4261	5

NAME: o-Anisic acid; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 153.05462
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H8O3
RETENTIONTIME: 610.123
IONMODE: Positive
Links: MassBank CE000081; PUBCHEM CID;
Comment: PrecursorMz=153.05462, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 17
62.25587	5
63.57415	4
67.48308	4
67.99008	4
73.70168	5
77.11185	4
78.35889	5
82.12029	5
83.99451	5
130.5717	5
134.8686	7
135.0438	999
156.9226	6
160.4068	4
169.0605	4
188.4335	5
192.6599	4

NAME: o-Anisic acid; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 153.05462
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC=CC=C1C(=O)O
INCHI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIKEY: InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N
COLLISIONENERGY: 70
FORMULA: C8H8O3
RETENTIONTIME: 610.857
IONMODE: Positive
Links: MassBank CE000082; PUBCHEM CID;
Comment: PrecursorMz=153.05462, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 19
55.23588	5
57.38346	5
65.2374	6
69.25761	6
71.70489	6
73.18033	6
82.10141	6
84.46293	6
94.1536	5
97.49921	6
105.4593	6
107.6673	6
119.5886	6
128.678	5
135.0438	999
153.5711	5
156.6644	5
172.8843	6
185.4929	6

NAME: Harmane; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 183.09168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H10N2
RETENTIONTIME: 468.459
IONMODE: Positive
Links: MassBank CE000084; PUBCHEM CID;
Comment: PrecursorMz=183.09168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 13
53.5292	1
55.63402	1
57.72636	1
74.30751	1
76.82619	1
77.58946	1
80.68932	1
86.52409	1
104.7337	1
125.9735	1
168.067	5
183.0909	999
184.0942	53

NAME: Harmane; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 183.09168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H10N2
RETENTIONTIME: 468.922
IONMODE: Positive
Links: MassBank CE000085; PUBCHEM CID;
Comment: PrecursorMz=183.09168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 23
51.17372	2
55.21713	2
57.68427	2
64.67089	2
66.56744	2
73.13595	2
74.85429	2
77.38774	2
90.82396	2
94.09698	2
115.0536	4
125.9634	2
142.0646	5
144.3336	2
156.0816	2
157.8834	2
168.0676	12
175.2905	2
180.1194	2
182.8178	3
183.0909	999
184.0942	69
188.4488	2

NAME: Harmane; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 183.09168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
INCHI: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
INCHIKEY: InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H10N2
RETENTIONTIME: 0
IONMODE: Positive
Links: MassBank CE000086; PUBCHEM CID;
Comment: PrecursorMz=183.09168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 21
50.58793	19
51.39337	21
52.13161	24
53.73494	21
54.59133	19
59.61524	20
62.47416	22
87.49335	21
95.05213	21
98.12834	17
109.814	25
115.0536	98
142.0645	77
156.0815	24
166.064	42
167.0598	47
168.0676	256
183.091	999
184.0946	213
188.4355	21
188.4515	23

NAME: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 291.08632
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 35
FORMULA: C15H14O6
RETENTIONTIME: 469.404
IONMODE: Positive
Links: MassBank CE000088; PUBCHEM CID;
Comment: PrecursorMz=291.08632, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 27
94.53068	11
108.5312	11
109.8155	12
113.4534	10
118.6869	10
123.0441	979
139.0391	999
147.0442	120
148.5095	10
151.0391	248
152.2262	10
165.0548	446
167.5688	11
168.7127	11
169.0495	17
205.0657	37
220.5371	13
233.0603	340
235.0764	71
245.0595	25
248.0791	10
249.076	52
261.0551	356
263.0714	333
273.0761	371
280.2385	11
290.5682	14

NAME: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 291.08632
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 45
FORMULA: C15H14O6
RETENTIONTIME: 470.117
IONMODE: Positive
Links: MassBank CE000089; PUBCHEM CID;
Comment: PrecursorMz=291.08632, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 25
92.7739	14
109.7563	16
110.9565	13
123.0442	952
134.014	12
139.0392	999
147.0444	138
151.0392	258
160.4479	13
165.0549	430
169.0498	23
179.5989	13
188.4633	14
195.5046	13
196.129	13
205.0654	31
214.452	14
233.0604	373
235.0768	78
249.0758	60
252.6523	14
258.5998	12
261.0554	382
263.072	351
273.0762	354

NAME: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 291.08632
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 55
FORMULA: C15H14O6
RETENTIONTIME: 470.854
IONMODE: Positive
Links: MassBank CE000090; PUBCHEM CID;
Comment: PrecursorMz=291.08632, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 26
84.7178	38
89.71392	44
90.49699	46
91.75729	40
94.10497	42
116.2889	38
123.0441	944
139.039	999
141.3016	37
147.0444	190
151.039	250
165.0546	465
171.9441	51
173.9112	43
177.7021	42
205.0647	62
220.5401	51
233.0602	703
235.0759	189
238.5359	43
249.0776	67
254.2305	43
259.2039	38
261.0552	658
263.0714	730
273.0755	439

NAME: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 291.08632
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 70
FORMULA: C15H14O6
RETENTIONTIME: 471.59
IONMODE: Positive
Links: MassBank CE000091; PUBCHEM CID;
Comment: PrecursorMz=291.08632, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 27
100.4081	13
113.0153	13
113.38	13
114.6785	14
116.1783	13
116.5907	14
123.0441	860
130.7476	12
139.0391	999
140.7802	13
141.2266	13
147.0442	153
151.039	226
165.0549	455
166.8849	14
169.0496	23
202.3443	10
205.0658	30
207.0642	14
233.0603	284
235.0761	51
245.5619	13
249.0765	62
261.0553	319
263.0718	300
273.0765	326
297.3014	12

NAME: Resveratrol; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 229.08592
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 35
FORMULA: C14H12O3
RETENTIONTIME: 687.092
IONMODE: Positive
Links: MassBank CE000093; PUBCHEM CID;
Comment: PrecursorMz=229.08592, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 48
60.22078	1
64.28027	1
65.91039	1
81.32388	2
91.05423	39
93.12013	1
95.04914	6
107.0492	239
109.8133	2
111.0441	53
113.5909	1
119.0493	197
121.0285	5
123.0439	4
135.0442	999
136.0525	2
141.0701	13
145.065	32
147.0438	2
153.069	3
155.0856	4
157.0652	15
159.0806	11
160.0517	1
161.0603	2
165.0702	24
167.0862	4
169.0658	5
171.0442	15
173.06	9
183.0809	128
187.0758	27
193.0653	63
199.0761	7
200.0766	2
201.0916	25
208.3892	1
210.9435	2
211.0759	263
212.0784	4
214.0626	2
220.3714	2
220.5614	2
228.7037	3
228.824	2
229.0864	719
229.2388	3
229.4689	2

NAME: Resveratrol; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 229.08592
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 45
FORMULA: C14H12O3
RETENTIONTIME: 687.803
IONMODE: Positive
Links: MassBank CE000094; PUBCHEM CID;
Comment: PrecursorMz=229.08592, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 57
63.17948	1
66.24229	1
66.9762	1
68.07743	1
79.05468	1
84.4838	1
89.675	1
91.05416	49
93.18162	1
95.04917	8
107.0491	252
109.8131	1
110.5995	1
110.8022	1
111.0441	58
114.1105	1
119.0492	206
121.0285	5
123.0446	4
123.5626	1
128.284	1
135.0442	999
135.2187	3
136.0521	3
141.07	15
143.3952	1
145.0649	33
146.7054	1
147.0451	2
153.07	3
155.0853	3
157.065	15
157.3596	1
159.0806	13
161.0966	3
165.0702	29
166.9222	1
167.0858	7
167.6737	1
169.0654	5
171.0443	13
173.0599	9
174.4433	1
183.0809	136
185.0611	2
187.0757	28
187.3428	1
193.0653	62
194.7179	1
199.0753	5
201.0915	25
211.0758	253
212.0797	4
214.0662	2
228.9354	2
229.0864	218
230.0901	2

NAME: Resveratrol; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 229.08592
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 55
FORMULA: C14H12O3
RETENTIONTIME: 688.538
IONMODE: Positive
Links: MassBank CE000095; PUBCHEM CID;
Comment: PrecursorMz=229.08592, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 53
62.57598	1
77.03896	2
90.43223	1
91.05417	40
95.0491	8
97.36849	1
107.0491	255
111.044	54
112.9815	1
119.0492	208
119.4741	1
120.0566	1
121.0285	5
123.0432	4
124.9639	1
130.1093	1
133.2339	1
135.0442	999
135.218	2
136.0515	4
141.07	16
145.065	34
147.0443	2
153.0703	3
155.086	4
156.1839	1
157.0649	15
159.0808	14
160.0524	2
161.0965	3
165.0701	31
167.0851	5
169.0647	5
171.0442	13
173.0599	10
183.0808	132
185.0598	3
187.0756	28
188.9065	1
193.0652	67
199.0762	5
200.0661	1
201.0914	24
202.1245	1
211.0757	257
212.0794	4
214.0621	3
229.0864	79
230.0885	2
233.1892	1
242.1675	1
243.3593	1
249.4498	1

NAME: Resveratrol; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 229.08592
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
INCHI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIKEY: InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
COLLISIONENERGY: 70
FORMULA: C14H12O3
RETENTIONTIME: 689.28
IONMODE: Positive
Links: MassBank CE000096; PUBCHEM CID;
Comment: PrecursorMz=229.08592, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 48
61.50533	1
65.23856	1
73.37685	1
91.05412	47
93.03337	2
95.04921	9
98.83914	1
107.0491	264
111.044	57
112.1071	1
119.0492	207
119.2213	1
121.0288	6
123.0441	5
135.0441	999
135.2194	3
136.0516	4
138.9345	1
141.0697	16
145.0648	35
147.0432	2
153.0699	3
155.0859	4
157.065	14
159.0806	14
160.0517	2
161.0951	2
161.2448	1
163.8094	1
165.0701	31
167.0852	6
169.0647	5
171.0442	14
173.0603	9
176.4658	1
182.7601	1
183.0807	136
185.0588	3
187.0756	29
193.0651	64
199.0752	5
201.0913	24
211.0756	258
211.2104	1
212.0782	4
212.3334	1
214.0644	2
234.1615	1

NAME: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 239.09141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
INCHI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIKEY: InChIKey=YTFVRYKNXDADBI-SNAWJCMRSA-N
COLLISIONENERGY: 35
FORMULA: C12H14O5
RETENTIONTIME: 736.035
IONMODE: Positive
Links: MassBank CE000098; PUBCHEM CID;
Comment: PrecursorMz=239.09141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 36
72.25977	2
78.50217	2
79.4254	2
87.25571	2
89.26683	2
95.86378	2
98.35301	2
98.57023	2
103.1039	2
122.9456	2
123.2608	2
135.0811	3
145.2017	2
151.0745	3
151.7653	2
163.0752	42
165.0911	5
167.0692	7
168.3287	2
175.0395	5
179.07	30
179.4818	2
180.0775	7
193.086	11
195.1014	41
196.8727	2
197.0808	46
203.3736	2
206.0574	17
207.0653	68
208.073	49
209.0808	10
220.6057	3
220.7192	4
221.0809	999
224.0675	131

NAME: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 239.09141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
INCHI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIKEY: InChIKey=YTFVRYKNXDADBI-SNAWJCMRSA-N
COLLISIONENERGY: 45
FORMULA: C12H14O5
RETENTIONTIME: 736.747
IONMODE: Positive
Links: MassBank CE000099; PUBCHEM CID;
Comment: PrecursorMz=239.09141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 35
71.09224	2
78.88077	2
85.44303	2
87.3573	2
96.80808	2
101.1563	2
101.8958	2
102.3297	2
134.0254	2
134.3434	2
135.0796	4
135.2972	2
136.2143	2
137.1825	2
141.796	2
161.0601	2
163.0752	42
165.0902	4
167.0698	8
175.0381	4
179.0699	29
180.0774	9
182.1188	2
191.1007	2
193.0859	7
195.1015	44
197.0808	45
206.0571	17
207.0651	72
208.0731	41
209.0808	10
213.5565	2
220.721	3
221.0809	999
224.0675	124

NAME: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 239.09141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
INCHI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIKEY: InChIKey=YTFVRYKNXDADBI-SNAWJCMRSA-N
COLLISIONENERGY: 55
FORMULA: C12H14O5
RETENTIONTIME: 737.481
IONMODE: Positive
Links: MassBank CE000100; PUBCHEM CID;
Comment: PrecursorMz=239.09141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 41
68.69185	2
69.43407	2
76.46709	2
80.44237	2
83.34358	2
100.1232	2
104.0087	2
110.8412	2
122.2605	2
129.3436	2
132.5577	2
135.0812	4
138.0179	2
140.6794	2
143.6199	2
147.0445	3
151.0769	2
152.6396	2
163.0753	40
165.0912	4
167.0702	6
169.0856	3
175.0385	4
176.3585	3
179.0699	24
180.078	8
189.0513	2
193.0866	9
195.1016	41
197.0807	41
206.0575	16
207.065	65
208.0729	43
209.0808	9
220.7187	3
221.0809	999
221.4651	2
224.0676	126
227.8152	2
237.4322	2
238.1395	2

NAME: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 239.09141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
INCHI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIKEY: InChIKey=YTFVRYKNXDADBI-SNAWJCMRSA-N
COLLISIONENERGY: 70
FORMULA: C12H14O5
RETENTIONTIME: 738.217
IONMODE: Positive
Links: MassBank CE000101; PUBCHEM CID;
Comment: PrecursorMz=239.09141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 36
74.73264	2
83.68578	2
90.14629	2
90.96578	2
112.4093	3
114.1616	2
124.1241	2
125.292	2
135.0795	3
151.0744	3
163.0751	33
165.0911	3
167.0695	6
170.0993	3
175.04	4
179.0702	27
180.0784	7
184.9226	2
185.0373	2
193.0865	9
195.1018	39
197.0808	45
206.0574	16
207.0651	63
207.3738	2
208.0729	47
208.8535	2
209.0807	8
212.7762	2
220.7216	5
220.8367	4
220.9368	7
221.0808	999
221.2287	3
221.4398	4
224.0675	128

NAME: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 288.12303
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: Oc(c3)c(O)cc(c3)CC(N2)c(c1)c(CC2)cc(O)c(O)1
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H17NO4
RETENTIONTIME: 68.1936
IONMODE: Positive
Links: MassBank CE000103; PUBCHEM CID;
Comment: PrecursorMz=288.12303, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 42
83.48721	2
84.75198	2
91.32064	3
96.33293	2
120.1103	2
123.0437	36
123.3787	2
130.1427	2
130.3982	3
131.2407	2
132.4524	2
137.0594	16
137.9491	2
143.0487	10
146.2457	2
152.0706	8
161.0596	87
163.8301	5
164.0702	999
165.0905	8
169.156	2
172.0974	2
188.4524	3
190.0862	14
190.5495	3
192.1018	8
192.9845	3
212.3001	2
217.123	3
218.1178	4
220.5116	2
243.1007	3
244.1684	4
246.1504	8
253.0851	7
270.1526	3
270.8974	3
271.0963	517
272.1642	23
273.1727	16
286.181	3
286.9311	2

NAME: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 288.12303
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: Oc(c3)c(O)cc(c3)CC(N2)c(c1)c(CC2)cc(O)c(O)1
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C16H17NO4
RETENTIONTIME: 68.9078
IONMODE: Positive
Links: MassBank CE000104; PUBCHEM CID;
Comment: PrecursorMz=288.12303, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 34
75.31557	2
75.91341	2
76.64918	3
78.89336	2
85.79488	3
94.17871	2
94.70333	3
100.9037	3
106.1672	2
123.0436	33
123.9323	2
133.9866	2
137.0595	16
143.0487	9
152.0707	7
161.0596	91
163.8318	3
164.0702	999
164.2947	4
165.0895	7
190.086	10
192.1006	7
195.213	2
203.5564	2
243.1011	4
244.1774	3
246.1474	4
253.0854	7
256.1661	3
269.9464	6
270.9034	3
271.0962	514
272.1647	15
273.173	15

NAME: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 288.12303
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: Oc(c3)c(O)cc(c3)CC(N2)c(c1)c(CC2)cc(O)c(O)1
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C16H17NO4
RETENTIONTIME: 69.6423
IONMODE: Positive
Links: MassBank CE000105; PUBCHEM CID;
Comment: PrecursorMz=288.12303, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 27
79.99277	3
81.45644	4
95.20787	3
123.0437	37
137.0593	13
143.0486	11
152.0702	6
161.0595	89
163.8309	4
164.0702	999
164.3063	3
165.0909	8
190.0857	10
191.566	3
192.1026	7
220.5112	3
235.0738	6
243.0986	4
246.1478	5
253.086	7
256.1707	3
269.9468	5
270.5909	3
270.9047	3
271.0962	519
272.1643	11
273.1727	10

NAME: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 288.12303
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: Oc(c3)c(O)cc(c3)CC(N2)c(c1)c(CC2)cc(O)c(O)1
INCHI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
INCHIKEY: InChIKey=ABXZOXDTHTTZJW-UHFFFAOYNA-N
COLLISIONENERGY: 70
FORMULA: C16H17NO4
RETENTIONTIME: 70.3792
IONMODE: Positive
Links: MassBank CE000106; PUBCHEM CID;
Comment: PrecursorMz=288.12303, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 25
91.4177	3
92.62006	3
123.0438	37
130.7342	3
137.0595	17
138.0868	3
143.0492	10
152.0701	9
156.9852	3
161.0596	97
163.8331	6
164.0702	999
164.3066	3
165.0908	4
190.0857	8
243.1034	3
246.1488	4
253.0866	8
267.5847	3
269.9478	8
270.5915	3
270.9023	3
271.0963	513
272.1637	10
273.1725	11

NAME: Xanthohumol; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 355.154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 35
FORMULA: C21H22O5
RETENTIONTIME: 1108.02
IONMODE: Positive
Links: MassBank CE000108; PUBCHEM CID;
Comment: PrecursorMz=355.154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 25
102.5925	1
118.9104	1
147.044	2
148.0989	1
178.7748	1
179.0337	197
220.6124	1
235.0965	78
246.242	1
257.0812	2
267.0008	1
268.0198	1
288.696	1
298.1523	1
298.5303	4
299.0912	999
299.549	1
299.6513	3
299.7773	1
300.0938	3
302.4264	1
313.1441	1
355.1534	16
356.157	55
391.7009	1

NAME: Xanthohumol; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 355.154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 45
FORMULA: C21H22O5
RETENTIONTIME: 1108.73
IONMODE: Positive
Links: MassBank CE000109; PUBCHEM CID;
Comment: PrecursorMz=355.154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 32
104.211	1
112.9772	1
113.7058	1
122.7948	1
123.3509	1
147.0442	1
149.9919	1
159.8586	1
178.3148	1
179.0338	212
180.037	4
193.0489	1
204.6108	1
220.6166	1
235.0967	76
236.0996	1
257.0817	3
260.2021	1
267.0011	1
298.1602	1
298.5277	3
298.7193	2
299.0914	999
299.4636	2
299.6569	2
299.906	1
300.0941	22
302.4274	1
313.143	1
336.7332	1
356.1574	15
360.0734	1

NAME: Xanthohumol; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 355.154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 55
FORMULA: C21H22O5
RETENTIONTIME: 1109.47
IONMODE: Positive
Links: MassBank CE000110; PUBCHEM CID;
Comment: PrecursorMz=355.154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 28
95.10612	1
118.9587	1
120.0672	1
123.4935	1
127.3785	1
128.0324	1
139.1722	1
147.0436	2
163.3798	1
163.7609	1
167.1437	1
167.4026	1
175.0857	1
179.0337	241
179.2932	1
180.0368	6
224.8086	1
235.0965	73
236.0993	1
257.0805	3
266.9978	1
286.882	1
298.1599	1
298.5307	5
299.0912	999
299.6529	4
300.0941	26
313.1448	2

NAME: Xanthohumol; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 355.154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O)C
INCHI: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIKEY: InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
COLLISIONENERGY: 70
FORMULA: C21H22O5
RETENTIONTIME: 1110.21
IONMODE: Positive
Links: MassBank CE000111; PUBCHEM CID;
Comment: PrecursorMz=355.154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 28
102.828	1
104.607	1
105.6446	1
122.0524	1
122.4371	1
123.351	1
127.8624	1
147.0439	1
178.7741	1
179.0337	262
179.1376	1
179.2965	1
180.0368	3
208.7663	1
234.6423	1
235.0965	71
236.0988	1
254.0877	1
257.081	3
266.999	2
273.4783	1
280.5773	1
298.1546	1
299.0912	999
299.6511	4
300.0943	15
302.4339	1
313.1416	1

NAME: Berberine; LC-ESI-ITFT; MS2; CE 35 eV; [M]+
PRECURSORMZ: 336.12358
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C20H18NO4
RETENTIONTIME: 593.994
IONMODE: Positive
Links: MassBank CE000113; PUBCHEM CID;
Comment: PrecursorMz=336.12358, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 49
90.26461	1
94.08529	1
95.5398	1
96.85814	1
102.8258	1
116.0691	1
124.4788	1
131.2835	1
132.7482	1
134.9979	1
135.6234	1
188.0716	1
188.4314	1
194.2128	1
208.2852	1
275.094	5
291.0908	3
291.5275	1
291.8792	1
292.0981	308
292.6674	1
293.101	9
302.4832	1
303.0909	2
304.0982	18
305.1056	10
306.0777	16
308.1287	1
318.0771	3
319.0807	1
319.2419	1
320.0935	235
320.446	4
321.1008	999
321.5154	2
321.7561	3
321.8984	1
322.104	32
323.7791	1
335.4224	2
335.601	1
335.8559	2
336.1237	396
336.3938	1
336.5923	1
336.8585	1
337.1269	350
337.3974	1
337.8416	1

NAME: Berberine; LC-ESI-ITFT; MS2; CE 45 eV; [M]+
PRECURSORMZ: 336.12358
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
INCHI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
INCHIKEY: InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C20H18NO4
RETENTIONTIME: 594.702
IONMODE: Positive
Links: MassBank CE000114; PUBCHEM CID;
Comment: PrecursorMz=336.12358, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 49
90.81664	1
99.82299	1
101.9145	1
118.3906	1
131.6475	1
137.2059	1
137.9354	1
161.2613	1
167.4321	1
182.6862	1
187.525	1
188.0715	1
188.4427	1
207.9821	1
220.5414	1
221.7246	1
230.6005	1
247.0774	1
275.0943	4
275.369	1
291.0908	2
291.5288	1
291.8811	2
292.0982	301
292.316	1
292.6692	1
293.1017	4
302.481	1
303.0889	2
304.0982	18
305.106	10
306.0776	17
315.9118	1
318.0763	3
319.0829	1
319.8419	1
320.0935	224
320.8499	7
321.1008	999
321.3471	4
321.9008	1
322.1036	18
336.1237	137
336.4159	1
336.6779	1
336.8578	2
337.127	263
337.3925	1
337.8382	1

NAME: Rotenone; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 395.14892
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 35
FORMULA: C23H22O6
RETENTIONTIME: 1082.92
IONMODE: Positive
Links: MassBank CE000116; PUBCHEM CID;
Comment: PrecursorMz=395.14892, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 118
105.1406	2
108.7051	1
121.0646	5
128.0617	6
129.0698	3
130.4857	2
133.0285	3
135.0439	4
136.0518	4
137.3118	1
139.0755	16
141.0703	2
147.0804	21
149.0245	2
151.0757	7
152.6117	2
155.0699	3
157.0645	3
159.0437	5
161.0597	19
162.7907	2
163.0753	4
164.046	2
167.0701	40
167.3951	1
169.0649	6
170.073	9
171.0805	13
175.0751	14
176.047	19
177.0548	27
178.0628	13
179.0703	119
180.0741	6
181.0496	2
185.0593	10
187.0377	3
189.0912	177
190.0945	12
191.0704	170
191.7779	2
191.961	3
192.0781	380
193.0816	17
195.0805	124
196.0839	9
197.0614	2
198.0676	41
199.0713	3
200.083	2
201.0914	5
202.944	2
203.0704	257
203.194	2
204.0738	19
205.0874	2
207.1032	3
211.076	3
213.091	985
213.4439	4
214.0942	77
215.1062	4
217.0856	6
218.8307	1
219.0646	16
220.073	9
221.1171	8
223.0754	34
224.0786	3
226.0628	5
229.086	18
233.1165	9
234.1134	2
240.7335	2
241.0861	356
241.5076	2
242.0893	31
243.1021	3
243.5625	2
243.9578	1
245.1175	6
257.1168	8
258.1252	4
280.9256	2
299.0915	6
302.4353	2
311.0922	15
312.0988	14
327.0866	34
328.0839	4
333.2402	2
335.1285	14
336.1357	16
337.1356	1
339.1619	5
349.1418	5
351.3584	2
352.1279	4
353.1343	3
363.1245	2
364.1305	10
365.1363	4
366.8465	2
367.0519	2
367.1542	360
367.952	2
368.1574	44
377.1385	45
378.1415	6
380.1258	52
381.1292	4
395.1489	95
395.2632	6
395.8081	6
396.1522	999
396.4981	5
397.0436	5
397.1587	3

NAME: Rotenone; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 395.14892
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 35
FORMULA: C23H22O6
RETENTIONTIME: 1087.28
IONMODE: Positive
Links: MassBank CE000117; PUBCHEM CID;
Comment: PrecursorMz=395.14892, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 112
111.1908	1
118.4269	2
121.0646	5
124.0517	2
128.0621	6
135.0439	5
136.0516	3
139.0752	15
143.0852	3
147.0804	22
149.0246	2
150.7332	2
151.0752	6
153.0535	2
155.0704	3
157.0648	2
159.0434	6
161.0597	19
163.039	5
167.0703	36
168.0732	2
169.0649	5
170.0731	8
171.0807	14
173.0597	3
175.0751	10
176.0469	19
177.0548	27
178.0629	14
179.0703	115
180.0732	6
181.0498	3
184.7932	1
184.9256	2
185.0596	9
187.0766	2
189.0912	170
190.0944	11
191.0704	165
191.9632	2
192.078	367
193.0816	16
194.0886	2
194.8837	2
195.0804	121
196.0838	10
198.0676	40
199.0383	3
201.0914	4
203.0704	241
204.0735	18
205.0852	3
207.1015	3
211.075	4
212.7417	3
213.0909	946
213.4198	2
214.0942	76
214.4285	1
215.1068	5
217.0867	4
219.0651	15
220.0726	9
220.6325	2
221.1169	6
223.0754	36
224.078	2
226.0622	4
229.086	18
233.1176	8
233.6292	1
240.9216	2
241.086	356
242.0891	29
243.1021	3
245.1168	6
257.1174	9
258.1245	4
265.1092	2
299.0923	7
300.1011	2
307.1333	2
311.0913	14
312.0987	13
313.103	2
327.0863	29
328.0908	4
335.1278	15
336.1353	16
337.1366	2
339.1614	6
349.1436	4
352.1298	4
353.1409	4
363.1234	2
364.1311	8
365.1348	4
366.8534	2
367.1541	358
368.1572	40
377.1384	44
378.1407	7
380.1258	50
381.1283	4
395.1487	88
395.2664	2
395.5762	2
395.8118	5
396.152	999
396.4976	4
397.0421	3
397.1552	3

NAME: Rotenone; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 395.14892
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 35
FORMULA: C23H22O6
RETENTIONTIME: 1095.95
IONMODE: Positive
Links: MassBank CE000118; PUBCHEM CID;
Comment: PrecursorMz=395.14892, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 111
105.605	2
106.0727	2
106.3676	1
110.111	2
110.2704	2
111.1514	2
121.0646	3
124.051	2
128.0616	3
131.6833	2
135.0438	2
136.051	3
139.0754	13
143.0836	3
147.0804	20
148.0523	2
149.0239	2
149.6976	2
150.1219	2
151.0753	6
155.0709	2
157.0651	2
159.0444	4
161.0597	17
162.0631	2
163.0759	4
167.0702	37
169.0659	2
170.0723	8
171.0806	11
173.0598	2
175.0748	9
176.0469	17
177.0547	26
178.0627	11
179.0703	116
179.7189	2
181.0498	4
185.0596	9
187.0739	3
189.0912	163
190.9567	2
191.0704	161
191.9627	2
192.0782	362
193.0865	13
194.6623	2
195.0805	111
198.0675	38
201.0914	2
202.9458	2
203.0705	237
205.0852	3
205.6533	2
207.1023	4
209.7462	2
211.0746	3
212.7412	5
212.9566	8
213.0911	999
213.4398	4
214.0938	3
215.1067	6
217.0858	4
219.0651	16
220.0731	8
221.1171	5
222.4945	2
223.0754	30
226.0613	4
229.086	18
233.1183	8
238.4476	2
240.6639	2
240.9201	2
241.0861	367
241.5103	2
242.0958	2
245.1173	5
257.1174	6
258.1262	5
278.6148	2
279.8228	2
299.0898	6
311.0911	12
312.0997	10
318.9223	2
325.1555	2
327.0864	38
335.1286	14
336.1362	13
339.1599	5
340.9273	2
349.143	5
351.1214	3
352.1306	3
364.1313	7
365.1397	4
366.8457	2
367.1542	407
368.1563	5
377.1384	44
380.1257	43
381.7097	2
395.149	272
395.2666	2
395.8245	2
396.1522	459
396.4926	2
397.0407	2
407.4111	2

NAME: Rotenone; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 395.14892
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 45
FORMULA: C23H22O6
RETENTIONTIME: 1096.66
IONMODE: Positive
Links: MassBank CE000119; PUBCHEM CID;
Comment: PrecursorMz=395.14892, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 96
120.4169	2
121.0647	3
128.0618	4
135.0438	4
136.0515	4
136.9655	2
137.4802	2
139.0753	15
143.085	3
147.0806	21
149.0241	2
151.0753	7
155.0714	2
157.0652	2
159.0444	4
161.0596	18
163.0758	4
165.0707	2
167.0701	38
169.0647	5
170.0727	7
171.0806	13
173.0599	3
175.0758	10
176.0472	15
177.0548	27
178.0625	12
179.0703	118
180.0753	2
181.0484	3
185.0598	8
187.0388	2
189.0912	165
190.0954	4
191.0704	165
191.9628	2
192.0782	393
193.0862	10
195.0804	114
196.0837	3
198.0677	43
199.0383	3
201.0897	3
203.0704	241
203.3947	2
204.0736	5
207.1008	3
211.0759	2
213.091	999
213.4416	3
214.0939	27
215.1066	5
217.0861	6
219.0649	18
220.0729	9
221.1173	6
223.0755	33
225.5524	2
226.0623	5
229.0858	15
233.1171	6
240.9229	3
241.0861	368
242.0901	12
243.1025	2
245.1172	6
257.1169	7
258.1248	6
273.1531	2
299.0905	6
302.3938	2
305.9063	2
307.138	2
311.0911	11
312.0991	10
313.1081	2
316.1118	1
317.1169	2
321.1475	2
327.0863	39
335.1275	16
336.1357	13
339.1604	4
349.1441	3
353.1011	2
357.3023	1
364.132	7
365.1408	2
366.8549	3
367.1541	392
368.1579	16
377.1382	43
378.1406	2
380.1257	45
396.1521	59
403.4562	2

NAME: Rotenone; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 395.14892
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 55
FORMULA: C23H22O6
RETENTIONTIME: 1097.4
IONMODE: Positive
Links: MassBank CE000120; PUBCHEM CID;
Comment: PrecursorMz=395.14892, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 87
119.0855	2
119.7449	2
121.0647	4
128.0622	5
129.0695	3
135.0439	3
136.0514	5
138.3731	2
139.0751	16
147.0804	20
151.0753	8
152.0615	2
155.0692	3
157.0648	3
159.0442	3
161.0598	18
163.0746	5
167.0704	37
169.0661	3
170.0726	6
171.0807	12
173.0594	4
175.0749	10
176.0467	16
177.0547	26
178.063	11
179.0703	115
180.0739	3
185.0963	9
187.0399	2
188.4336	2
189.0912	165
190.0932	3
191.0704	168
192.0782	385
193.0866	9
195.0806	116
196.0837	4
198.0677	40
201.0887	2
203.0705	242
204.0739	5
205.0855	3
207.101	5
211.0761	3
212.7386	4
213.0911	999
213.3913	3
214.0944	27
215.1066	6
217.0857	5
219.0649	17
219.5258	2
220.0729	9
220.4018	2
220.6243	2
221.1182	6
223.0754	34
226.0627	5
229.0862	16
233.117	6
241.0861	366
242.0892	10
245.1161	4
257.1174	6
258.1258	4
299.093	6
311.0926	13
312.1007	10
325.1082	2
327.0864	38
330.0248	2
335.1265	13
336.1368	12
339.1596	5
349.1454	5
352.1323	3
363.1208	3
364.131	8
365.1359	4
367.1542	382
368.1563	16
377.1384	44
378.9607	2
380.1256	47
381.1237	3
403.2089	2

NAME: Rotenone; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 395.14892
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
INCHI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
INCHIKEY: InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N
COLLISIONENERGY: 70
FORMULA: C23H22O6
RETENTIONTIME: 1098.13
IONMODE: Positive
Links: MassBank CE000121; PUBCHEM CID;
Comment: PrecursorMz=395.14892, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 91
116.09	2
121.0642	4
124.0514	2
125.286	2
128.0623	4
132.6984	2
133.0283	3
134.7998	2
135.0438	5
136.0522	3
139.0751	15
147.0805	27
151.0752	11
159.0443	4
161.0597	19
163.0765	3
165.6235	2
167.0703	34
170.0725	8
171.0804	14
172.0044	2
173.0605	3
175.0753	9
176.0471	17
177.0548	27
177.529	2
178.0631	9
179.0703	115
185.0599	9
188.7755	2
189.0912	163
190.0979	4
191.0704	166
192.0782	399
192.192	2
193.0867	13
195.0805	122
196.2738	2
198.0677	44
201.0924	3
203.0705	240
205.0893	3
207.1044	3
210.5384	2
211.0777	4
212.7411	5
213.0911	999
214.0947	16
215.1057	5
217.0858	5
219.0653	14
220.073	9
220.6304	2
221.117	6
223.0757	36
226.0609	5
229.0861	15
232.6498	2
233.1168	5
240.6615	2
240.9243	3
241.0862	362
241.3561	2
242.0898	6
243.1032	2
245.1188	4
257.1168	6
258.1218	3
287.8907	2
294.0985	2
299.0914	6
301.0943	2
303.757	2
309.8556	2
311.0927	14
312.0998	11
314.0167	2
324.5324	2
327.0865	38
335.1278	15
336.135	13
339.1199	5
349.1403	3
352.1284	4
353.1397	3
364.132	6
365.1402	5
367.1541	377
368.1559	7
377.1382	45
380.1256	43

NAME: Kinetin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 216.08799
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H9N5O
RETENTIONTIME: 394.433
IONMODE: Positive
Links: MassBank CE000123; PUBCHEM CID;
Comment: PrecursorMz=216.08799, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 32
56.56417	3
58.08273	3
59.32861	3
60.5787	3
71.17896	3
71.5694	3
81.03313	237
81.81607	4
84.33623	3
120.2431	3
135.0648	5
136.0614	103
136.819	3
140.9677	3
141.175	3
147.0663	11
147.8548	5
148.0614	796
162.0758	4
171.0662	20
173.0692	240
174.0775	5
187.084	4
187.7973	4
188.0927	999
189.0777	3
198.077	63
199.0611	8
201.063	6
201.9717	3
216.0876	43
216.4956	3

NAME: Kinetin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 216.08799
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C10H9N5O
RETENTIONTIME: 395.147
IONMODE: Positive
Links: MassBank CE000124; PUBCHEM CID;
Comment: PrecursorMz=216.08799, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 38
57.30346	2
57.59517	2
57.71951	2
60.43758	3
61.12864	3
64.96118	3
69.39172	3
71.39166	3
77.12225	2
80.31219	3
81.03314	279
83.77943	3
84.98911	2
98.05544	3
98.34213	3
99.99254	3
111.7153	2
120.2589	2
136.0615	100
139.7515	3
142.0201	3
144.577	3
147.0663	9
147.8553	6
148.0614	791
148.2696	4
148.8793	3
171.0662	15
173.0692	259
174.0763	5
187.7982	4
188.0927	999
198.0769	65
199.0616	8
201.0629	5
215.2502	3
216.0877	29
224.2998	2

NAME: Kinetin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 216.08799
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H9N5O
RETENTIONTIME: 395.88
IONMODE: Positive
Links: MassBank CE000125; PUBCHEM CID;
Comment: PrecursorMz=216.08799, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 37
56.10672	3
63.88637	2
66.23324	3
72.08499	3
81.03316	224
83.80862	2
91.40129	2
91.7299	2
104.7956	2
108.3028	2
119.6179	2
120.0964	2
123.353	3
130.2261	2
130.7524	2
134.0492	2
135.0656	4
135.2527	2
135.6783	2
136.0614	104
137.0455	4
147.066	10
147.8559	5
148.0614	800
150.1928	3
161.0907	2
162.0785	3
171.066	17
173.0692	251
174.076	6
177.1273	3
188.0927	999
188.3899	4
198.0768	67
199.0608	7
201.0641	5
214.7341	2

NAME: Kinetin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 216.08799
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
INCHI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N
COLLISIONENERGY: 70
FORMULA: C10H9N5O
RETENTIONTIME: 0
IONMODE: Positive
Links: MassBank CE000126; PUBCHEM CID;
Comment: PrecursorMz=216.08799, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 39
55.97548	2
57.65139	2
60.73445	2
62.96308	2
65.00394	2
72.79308	2
73.86767	2
76.30076	3
81.03316	246
89.35036	2
90.11954	2
103.9003	2
107.5135	2
115.4756	2
119.5043	2
133.5825	2
135.066	4
136.0614	101
136.302	2
137.0456	4
144.991	2
147.0663	9
147.8562	4
148.0615	830
148.2669	3
152.5233	2
161.079	3
161.9347	2
162.0771	4
171.0659	17
173.0693	251
174.077	6
187.7983	5
188.0927	999
196.5901	2
198.0769	65
199.0612	9
201.0658	5
220.6244	3

NAME: Indole-3-carboxylic_acid; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 162.05496
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H7NO2
RETENTIONTIME: 629.108
IONMODE: Positive
Links: MassBank CE000128; PUBCHEM CID;
Comment: PrecursorMz=162.05496, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 23
54.04821	1
55.92186	1
56.332	1
59.49974	1
60.84689	1
69.48109	2
73.46133	1
75.52402	1
80.80456	1
82.312	1
86.2497	1
88.67665	1
90.42826	1
109.0546	1
113.93	1
115.6093	1
118.0648	999
144.0441	205
149.6456	1
162.0547	78
162.3773	1
179.3682	1
180.0651	1

NAME: Indole-3-carboxylic_acid; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 162.05496
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H7NO2
RETENTIONTIME: 629.844
IONMODE: Positive
Links: MassBank CE000129; PUBCHEM CID;
Comment: PrecursorMz=162.05496, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 28
52.01356	1
52.52536	1
53.09205	1
56.99935	1
60.5291	1
60.90642	1
64.27879	1
69.48096	2
74.92899	1
82.35814	1
82.78991	1
85.25842	1
87.14365	1
87.55174	1
92.85329	1
94.50207	1
95.45921	1
98.6869	1
116.0492	1
118.0649	999
119.9371	1
144.0442	212
159.4898	1
160.1055	1
162.0549	62
166.1785	1
172.7736	1
188.4639	1

NAME: Indole-3-carboxylic_acid; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 162.05496
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H7NO2
RETENTIONTIME: 630.577
IONMODE: Positive
Links: MassBank CE000130; PUBCHEM CID;
Comment: PrecursorMz=162.05496, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 23
54.27836	1
62.72958	1
69.48061	2
80.73996	1
89.56641	1
91.05341	2
93.08675	1
109.8131	1
110.4125	1
116.0494	2
116.2519	1
118.0649	999
142.0671	1
143.8482	1
144.0443	223
162.0549	30
170.0813	1
182.8362	1
183.2224	1
183.6118	1
192.692	1
194.8355	1
197.5346	1

NAME: Indole-3-carboxylic_acid; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 162.05496
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 70
FORMULA: C9H7NO2
RETENTIONTIME: 631.313
IONMODE: Positive
Links: MassBank CE000131; PUBCHEM CID;
Comment: PrecursorMz=162.05496, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 27
53.44939	1
57.92857	1
60.39204	1
66.04452	1
66.2059	1
69.48043	2
76.43964	1
82.88611	1
84.30669	1
89.3891	1
91.05334	1
93.93962	1
101.7769	1
109.1817	1
114.2763	1
115.0114	1
116.0497	2
118.0649	999
120.4371	1
132.4627	1
143.8473	1
144.0442	231
162.0549	16
169.6516	1
178.4608	1
187.7998	1
188.4476	1

NAME: Chelidonine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 354.1336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
INCHI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3
INCHIKEY: InChIKey=GHKISGDRQRSCII-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H19NO5
RETENTIONTIME: 569.966
IONMODE: Positive
Links: MassBank CE000133; PUBCHEM CID;
Comment: PrecursorMz=354.1336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 59
97.12206	1
100.9912	1
110.1308	1
119.8829	1
123.0956	1
123.3527	1
131.5288	1
135.0439	12
140.4717	1
143.0486	1
149.0226	2
161.0598	7
163.0391	5
170.3375	1
173.0596	9
176.0704	2
188.0719	1
188.4545	1
189.659	1
228.2449	1
245.7598	1
247.0752	22
265.0858	4
267.0678	1
274.5586	2
274.8707	3
275.0704	473
275.2702	2
275.5817	2
276.0734	13
279.0666	1
293.081	15
295.0967	112
296.0993	3
304.4829	3
304.8483	4
305.0807	563
305.3141	2
305.6787	2
306.0841	16
307.096	5
322.0338	1
322.4411	5
322.6678	1
322.8372	7
323.0912	999
323.7423	3
324.0942	30
328.5153	1
336.1222	78
337.1266	3
338.1367	2
346.606	1
354.1332	75
354.3889	2
354.6625	1
354.8433	3
355.1364	373
355.4316	2

NAME: Chelidonine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 354.1336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
INCHI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3
INCHIKEY: InChIKey=GHKISGDRQRSCII-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C20H19NO5
RETENTIONTIME: 570.219
IONMODE: Positive
Links: MassBank CE000134; PUBCHEM CID;
Comment: PrecursorMz=354.1336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 63
99.3819	1
117.6043	1
117.7453	1
120.9606	1
134.8117	1
135.0438	13
143.0487	2
149.0233	2
150.1305	1
151.0389	1
154.4263	1
161.0594	6
163.039	5
173.0593	8
176.071	3
181.1286	1
188.4541	1
242.0125	1
247.0755	18
265.086	4
267.0653	1
274.5582	2
274.74	1
274.8707	3
275.0702	477
275.266	2
275.5808	1
276.0731	12
277.0895	1
278.322	1
279.0661	2
293.081	15
295.0966	118
296.0991	2
302.4419	1
304.2897	1
304.4815	2
304.6925	1
304.8478	4
305.0807	556
305.3075	2
305.4707	1
305.681	2
306.0844	11
307.0963	4
322.003	1
322.133	1
323.091	999
323.3394	3
323.5143	2
323.7469	3
324.0948	21
329.495	1
336.1221	80
337.126	2
338.1395	2
339.1587	1
354.133	59
354.3834	1
354.8421	2
355.1364	278
355.4227	1
355.8882	1

NAME: Rutin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 611.16067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 35
FORMULA: C27H30O16
RETENTIONTIME: 583.464
IONMODE: Positive
Links: MassBank CE000136; PUBCHEM CID;
Comment: PrecursorMz=611.16067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 12
173.0932	64
213.7085	74
225.6412	73
236.0287	78
290.8588	80
303.0489	999
307.0871	71
347.6119	66
388.2444	84
447.0938	77
465.1019	449
585.2961	64

NAME: Rutin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 611.16067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 45
FORMULA: C27H30O16
RETENTIONTIME: 584.185
IONMODE: Positive
Links: MassBank CE000137; PUBCHEM CID;
Comment: PrecursorMz=611.16067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 8
220.9706	153
224.6391	202
303.0494	999
343.0961	164
358.5295	189
417.5645	189
447.0795	165
465.1024	368

NAME: Rutin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 611.16067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 55
FORMULA: C27H30O16
RETENTIONTIME: 584.925
IONMODE: Positive
Links: MassBank CE000138; PUBCHEM CID;
Comment: PrecursorMz=611.16067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 14
176.2018	237
176.7392	249
181.1442	210
194.4532	244
256.9855	248
272.6022	224
282.4448	231
303.0494	999
326.2582	240
354.7536	315
417.6815	256
484.2085	233
503.0706	255
541.314	256

NAME: Rutin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 611.16067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 70
FORMULA: C27H30O16
RETENTIONTIME: 585.667
IONMODE: Positive
Links: MassBank CE000139; PUBCHEM CID;
Comment: PrecursorMz=611.16067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 14
169.1297	723
209.9944	813
213.1205	906
216.1992	891
261.8962	869
264.8476	766
302.4414	839
312.7826	887
312.9782	999
339.1165	982
357.1144	774
358.8064	921
574.8228	889
589.2731	841

NAME: Adenosine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 268.10404
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 35.0
FORMULA: C10H13N5O4
RETENTIONTIME: 91.4615
IONMODE: Positive
Links: MassBank CE000141; PUBCHEM CID;
Comment: PrecursorMz=268.10404, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 34
76.88968	1
84.84764	1
85.06152	1
88.24322	1
89.12962	1
107.6761	1
117.3624	1
135.8373	2
135.876	2
135.8886	5
135.9012	2
135.9447	2
135.9539	1
135.9922	7
136.0048	3
136.0295	1
136.0381	7
136.0462	4
136.0616	999
136.0817	6
136.0921	2
136.0968	1
136.1305	4
136.2354	3
143.4921	1
154.1274	1
157.1308	1
180.8372	1
182.4318	1
201.2251	1
213.8358	1
219.0803	19
226.5345	1
237.0909	149

NAME: Adenosine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 268.10404
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 45.0
FORMULA: C10H13N5O4
RETENTIONTIME: 92.1733
IONMODE: Positive
Links: MassBank CE000142; PUBCHEM CID;
Comment: PrecursorMz=268.10404, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 32
71.9229	1
86.38412	1
88.57291	1
91.14816	1
95.60326	1
105.884	2
121.0953	2
127.8521	2
128.5475	2
135.7133	2
135.8879	4
135.9298	2
135.945	2
135.9925	6
136.0022	4
136.0377	5
136.0444	3
136.0615	999
136.0759	3
136.0851	7
136.1296	4
136.2357	2
136.6536	1
148.3807	2
173.249	2
178.8708	2
193.4557	2
219.0803	25
220.5759	2
237.0907	227
265.8275	1
274.3423	2

NAME: Adenosine; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
PRECURSORMZ: 268.10404
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 55.0
FORMULA: C10H13N5O4
RETENTIONTIME: 92.9055
IONMODE: Positive
Links: MassBank CE000143; PUBCHEM CID;
Comment: PrecursorMz=268.10404, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 20
76.42301	2
79.14417	2
88.86036	2
106.1836	2
135.8872	7
135.9929	7
136.0345	4
136.0411	4
136.0614	999
136.0846	7
136.1305	5
136.2286	2
136.2346	2
197.6134	2
203.6941	2
219.08	39
237.0905	317
292.2176	2
293.0923	2
293.5872	2

NAME: Adenosine; LC-ESI-ITFT; MS2; CE 70.0 eV; [M+H]+
PRECURSORMZ: 268.10404
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 70.0
FORMULA: C10H13N5O4
RETENTIONTIME: 93.6412
IONMODE: Positive
Links: MassBank CE000144; PUBCHEM CID;
Comment: PrecursorMz=268.10404, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70.0eV
Num Peaks: 28
78.50332	4
78.61757	3
79.35116	4
81.38387	5
87.87231	3
88.13012	4
88.22922	4
93.80496	4
95.58785	4
100.2543	4
100.3429	4
108.158	4
112.3262	3
135.8874	4
135.9925	7
136.0388	4
136.0614	999
136.0768	6
136.0834	7
140.0466	4
179.4094	4
179.9044	4
188.3969	4
214.5359	4
219.0799	58
220.5659	4
237.0905	462
252.1551	4

NAME: Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 609.28066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 35
FORMULA: C33H40N2O9
RETENTIONTIME: 754.086
IONMODE: Positive
Links: MassBank CE000146; PUBCHEM CID;
Comment: PrecursorMz=609.28066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 26
174.0883	9
192.1014	9
195.0649	67
198.6288	6
224.1274	16
226.8586	6
228.3888	6
236.1267	28
285.5588	5
337.1312	11
349.664	7
365.185	69
368.1479	80
379.4699	6
380.185	9
397.2104	295
404.1685	14
423.6576	7
434.1785	18
436.1956	171
448.1951	999
449.1981	18
487.2212	6
577.2516	133
591.2701	13
592.2452	13

NAME: Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 609.28066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 35
FORMULA: C33H40N2O9
RETENTIONTIME: 766.765
IONMODE: Positive
Links: MassBank CE000147; PUBCHEM CID;
Comment: PrecursorMz=609.28066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 61
174.0907	8
178.9302	3
185.8019	2
188.4396	2
192.1013	8
195.0651	85
200.2667	3
222.1119	2
224.1282	12
227.1163	4
236.1279	30
242.1355	5
254.1385	4
265.1322	6
266.1349	4
267.9005	3
288.1376	5
290.1267	3
322.1401	3
333.1613	4
334.1463	3
336.1586	10
337.1294	7
338.1036	3
348.1617	11
353.1247	7
354.1669	3
357.9886	2
363.1692	19
364.1736	30
365.1849	81
366.1661	8
368.1488	75
370.0134	3
380.1872	10
386.17	4
386.9857	3
395.1961	120
396.1992	215
397.2075	666
398.1905	6
404.1708	16
413.2063	8
416.1673	4
416.6963	3
434.1807	22
436.1962	166
447.7816	5
448.1957	999
500.3931	3
548.2162	3
559.2382	4
560.2293	8
574.537	3
575.2395	4
577.252	170
580.2544	6
590.268	2
591.2656	13
592.2509	16
593.2435	7

NAME: Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 609.28066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 35
FORMULA: C33H40N2O9
RETENTIONTIME: 776.595
IONMODE: Positive
Links: MassBank CE000148; PUBCHEM CID;
Comment: PrecursorMz=609.28066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 62
166.8414	2
172.9497	2
174.091	13
192.1015	14
195.0652	105
204.101	7
213.4003	2
215.1189	5
222.1098	3
224.1283	19
236.128	53
239.8782	2
242.1403	5
254.1396	3
268.0436	3
288.1392	5
290.1178	4
302.4246	3
305.1638	3
316.1358	3
322.146	6
333.1587	8
334.1431	7
336.1594	18
337.1288	6
338.1053	3
348.1587	18
353.1264	8
354.1687	5
365.1859	126
366.1699	10
368.1493	67
380.1852	17
382.1835	3
386.169	4
396.1945	4
396.8638	4
397.2116	748
397.5569	2
398.1892	6
402.1514	4
404.1698	23
413.2068	13
416.1699	3
434.1811	26
436.1966	153
447.14	5
447.7816	6
448.196	999
448.6096	4
449.2556	3
474.1304	3
535.7302	2
543.5186	2
548.2233	5
559.2333	5
560.2296	14
577.2531	254
580.2513	6
591.2676	23
592.2522	17
623.81	2

NAME: Reserpine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 609.28066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 45
FORMULA: C33H40N2O9
RETENTIONTIME: 777.315
IONMODE: Positive
Links: MassBank CE000149; PUBCHEM CID;
Comment: PrecursorMz=609.28066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 62
174.0916	12
192.102	15
195.0653	113
204.1009	6
215.1179	6
220.0159	2
222.1149	3
224.1277	17
228.1334	3
236.1279	57
242.1387	4
250.8536	2
254.1374	5
276.1382	4
288.1372	7
290.1195	5
304.1348	3
316.131	4
322.1437	8
333.1585	9
334.1451	6
336.1596	19
337.1324	7
338.104	3
348.159	22
353.1263	7
354.1696	7
365.1858	132
366.1676	10
368.1496	68
379.2031	4
380.1846	17
386.1628	3
396.2033	3
396.3232	3
396.8651	3
397.2117	714
397.3278	3
398.1967	5
402.155	5
404.1698	23
413.2076	14
416.1742	4
429.442	2
434.1813	28
436.1967	151
447.7807	6
448.0787	4
448.1961	999
448.6049	3
449.2608	3
463.216	3
503.6257	3
548.2316	4
559.2435	6
560.2271	17
564.8585	2
577.2534	254
580.2529	8
582.0631	2
591.2691	21
592.2533	18

NAME: Reserpine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 609.28066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 55
FORMULA: C33H40N2O9
RETENTIONTIME: 778.054
IONMODE: Positive
Links: MassBank CE000150; PUBCHEM CID;
Comment: PrecursorMz=609.28066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 58
171.7713	3
174.0913	12
179.7994	3
192.1017	18
195.0652	128
200.1054	3
204.1015	8
215.1181	7
224.128	23
236.1281	72
248.104	4
254.1397	3
262.1248	3
268.8376	3
281.734	3
288.1386	8
303.1507	3
316.1343	7
322.1448	6
333.1595	11
334.1469	5
336.1584	22
337.132	8
347.1761	3
348.1609	20
353.1289	7
354.1689	7
365.1858	134
366.1696	12
368.1493	70
380.1841	14
386.1624	4
396.1957	4
396.8576	4
397.2117	723
397.5487	3
398.1976	5
402.1591	5
404.1695	20
413.2065	13
416.1705	4
418.1817	4
430.1883	3
434.1801	28
436.1967	149
447.1367	4
447.7935	5
448.0787	5
448.1962	999
448.6015	3
545.2366	4
559.2457	8
560.2262	15
577.2536	266
580.2529	8
580.8069	3
591.269	22
592.2538	21

NAME: Reserpine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 609.28066
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N
COLLISIONENERGY: 70
FORMULA: C33H40N2O9
RETENTIONTIME: 778.795
IONMODE: Positive
Links: MassBank CE000151; PUBCHEM CID;
Comment: PrecursorMz=609.28066, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 41
174.0919	13
192.1025	14
195.0652	135
204.1017	8
206.7591	4
224.1288	24
230.9252	5
236.1281	71
250.9531	4
261.8276	4
270.5529	4
286.2856	4
286.4187	4
288.1362	8
303.9034	5
322.142	6
333.1605	11
334.1446	5
336.1591	23
337.1294	7
348.1589	21
353.1287	10
354.1757	6
365.1859	143
366.1675	10
368.149	63
380.187	16
397.2117	680
404.1701	24
413.208	11
416.1722	7
434.18	22
436.1966	126
448.1962	999
548.2252	5
560.2255	12
577.2534	258
580.0111	4
580.2504	5
591.2673	22
592.2516	12

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 579.17084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 35
FORMULA: C27H30O14
RETENTIONTIME: 574.712
IONMODE: Positive
Links: MassBank CE000153; PUBCHEM CID;
Comment: PrecursorMz=579.17084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 33
215.9731	3
263.1882	3
271.0596	35
283.0597	14
295.0586	12
302.4498	4
313.0696	85
331.803	3
337.0705	21
367.0799	41
374.3501	3
379.0797	16
381.4526	3
387.5743	3
397.0909	55
413.6049	4
415.1014	245
416.1015	4
423.1082	3
431.8352	3
432.1067	4
432.7211	5
433.112	999
434.1151	9
441.1236	3
459.1264	13
489.1364	3
512.3527	3
525.1393	9
543.1455	7
548.8032	4
555.5434	3
561.1564	8

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 579.17084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 45
FORMULA: C27H30O14
RETENTIONTIME: 575.092
IONMODE: Positive
Links: MassBank CE000154; PUBCHEM CID;
Comment: PrecursorMz=579.17084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 22
165.1799	4
174.935	5
181.2481	5
271.0596	30
283.0595	13
295.0592	15
299.74	5
302.4518	6
313.0694	77
316.795	7
337.0706	21
355.8466	5
367.081	51
379.0793	15
397.0909	68
415.1006	266
417.6213	6
433.1112	999
459.1274	9
525.1409	12
549.4988	7
561.1628	8

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 579.17084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 55
FORMULA: C27H30O14
RETENTIONTIME: 575.517
IONMODE: Positive
Links: MassBank CE000155; PUBCHEM CID;
Comment: PrecursorMz=579.17084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 22
188.4479	4
208.6437	4
219.3875	4
226.2788	5
240.6006	4
249.5418	4
271.0599	37
283.0596	18
295.0598	20
302.4474	6
313.0699	90
320.3212	5
337.0696	26
346.2784	4
351.09	5
367.08	61
379.0814	29
397.0906	76
415.1012	275
433.1118	999
434.1187	8
459.1311	15

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 579.17084
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 70
FORMULA: C27H30O14
RETENTIONTIME: 575.932
IONMODE: Positive
Links: MassBank CE000156; PUBCHEM CID;
Comment: PrecursorMz=579.17084, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 22
172.4724	10
199.1163	10
201.4591	11
211.8896	10
215.9957	11
223.2419	11
228.815	10
271.0605	32
283.0593	31
295.057	17
313.0696	110
337.0687	36
367.0805	71
379.0796	28
397.0902	105
415.1012	320
433.1118	999
459.144	11
474.2694	10
496.3874	10
523.5961	11
591.8297	10

NAME: Bergapten; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 217.04954
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
INCHI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
INCHIKEY: InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H8O4
RETENTIONTIME: 867.556
IONMODE: Positive
Links: MassBank CE000158; PUBCHEM CID;
Comment: PrecursorMz=217.04954, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 40
56.17202	1
58.48388	1
60.19947	1
66.14016	1
68.88294	1
73.81353	1
75.93739	1
85.26524	1
97.87528	1
99.77422	1
100.1387	1
105.9097	1
106.2874	1
106.412	1
111.744	1
115.0538	13
117.0695	14
117.8695	1
131.0489	1
133.0639	2
143.0488	4
145.0645	9
150.1743	1
158.036	5
161.0593	11
171.0548	4
173.0594	73
174.0308	3
188.4519	1
189.0547	10
201.7098	2
202.0259	625
202.3413	2
216.4686	1
216.6973	4
217.0492	999
217.5847	1
218.0524	4
226.4958	1
236.6816	1

NAME: Bergapten; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 217.04954
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
INCHI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
INCHIKEY: InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H8O4
RETENTIONTIME: 867.821
IONMODE: Positive
Links: MassBank CE000159; PUBCHEM CID;
Comment: PrecursorMz=217.04954, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 37
63.01091	1
70.0693	1
76.58081	1
76.97173	1
81.79691	1
82.49625	1
87.26242	1
95.91221	1
105.0698	1
113.955	1
115.0537	22
117.0694	23
120.011	1
121.1516	1
131.0487	3
133.0645	3
133.2081	1
143.0487	6
145.0645	16
147.378	1
155.0601	2
158.0362	7
161.0593	19
161.878	1
171.0541	6
173.0593	120
174.031	5
175.3924	1
189.0545	18
199.0425	1
201.7136	6
202.0258	999
202.3374	4
209.0948	1
217.0491	958
217.3977	4
218.0524	10

NAME: Bergapten; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 217.04954
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
INCHI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
INCHIKEY: InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H8O4
RETENTIONTIME: 868.126
IONMODE: Positive
Links: MassBank CE000160; PUBCHEM CID;
Comment: PrecursorMz=217.04954, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 44
56.61639	1
59.7989	1
60.84236	1
63.95398	1
68.64835	1
80.2691	1
82.82755	1
90.01218	1
91.05364	1
91.16029	1
91.27955	1
91.88286	1
96.88817	1
105.0698	1
115.0538	23
117.0695	23
121.3204	1
122.1826	1
131.0487	2
133.0643	3
133.5952	1
133.9033	1
142.1173	1
143.0484	6
145.0645	15
155.0598	1
158.0359	7
161.0594	18
171.0548	8
173.0593	117
174.0305	5
178.505	1
181.5769	1
185.0238	1
189.0546	18
199.0399	1
202.0257	999
216.7023	1
216.909	3
217.0491	357
217.3972	1
218.0522	12
220.0229	1
232.2512	1

NAME: Bergapten; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 217.04954
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
INCHI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
INCHIKEY: InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N
COLLISIONENERGY: 70
FORMULA: C12H8O4
RETENTIONTIME: 868.438
IONMODE: Positive
Links: MassBank CE000161; PUBCHEM CID;
Comment: PrecursorMz=217.04954, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 36
60.00296	1
67.29382	1
69.98542	1
72.44658	1
82.30561	1
84.13184	1
89.55602	1
95.82955	1
105.0691	1
111.0518	1
115.0538	21
117.0695	21
131.0482	3
133.0646	3
141.4186	1
143.0488	6
145.0645	15
149.3467	1
155.0609	1
158.0357	7
160.0485	1
161.0593	19
170.4975	1
171.0544	6
173.0593	115
174.0309	12
185.0228	2
189.0545	19
194.053	1
199.0396	2
201.5076	1
202.0257	999
203.0284	6
217.0491	175
218.0524	123
244.6189	1

NAME: S,R-Noscapine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 414.15473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 35
FORMULA: C22H23NO7
RETENTIONTIME: 600.286
IONMODE: Positive
Links: MassBank CE000163; PUBCHEM CID;
Comment: PrecursorMz=414.15473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 38
136.5144	1
142.9519	1
177.8714	1
179.0705	7
188.4588	1
204.0643	1
205.0736	55
206.0814	3
218.0811	1
219.4999	1
220.0969	999
220.4547	3
220.697	1
221.1011	1
248.0918	7
302.4406	1
317.5952	1
324.0988	8
334.0827	1
335.093	3
339.122	2
350.0797	3
351.0913	1
352.0978	7
353.1021	51
355.1183	3
365.1019	52
366.0977	1
367.1144	1
371.1137	2
378.1338	7
381.1209	14
383.1122	6
396.1435	46
414.1546	101
414.8571	1
415.1586	23
443.9135	1

NAME: S,R-Noscapine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 414.15473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 45
FORMULA: C22H23NO7
RETENTIONTIME: 600.996
IONMODE: Positive
Links: MassBank CE000164; PUBCHEM CID;
Comment: PrecursorMz=414.15473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 41
127.0281	1
129.0026	1
144.0124	1
164.7696	1
179.0702	8
188.0474	1
205.0737	58
206.082	4
216.4765	1
218.0842	1
218.6874	1
220.0969	999
220.8226	1
221.0993	3
236.0931	1
248.0921	8
284.9017	1
286.8828	2
296.454	1
324.0994	9
334.0876	2
335.091	3
337.109	1
339.1227	2
350.0782	5
352.0993	7
353.1023	55
355.1166	3
358.0954	1
360.1251	1
360.2265	1
365.102	54
366.0967	2
368.1466	1
371.1141	2
378.1338	7
381.1207	16
382.2516	1
383.1129	7
386.5101	1
396.1436	48

NAME: S,R-Noscapine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 414.15473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 55
FORMULA: C22H23NO7
RETENTIONTIME: 601.738
IONMODE: Positive
Links: MassBank CE000165; PUBCHEM CID;
Comment: PrecursorMz=414.15473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 46
122.3906	1
122.6264	1
128.4084	1
148.6356	1
152.0134	1
156.6676	1
171.2837	1
179.07	8
188.0443	1
188.443	1
204.0669	1
205.0736	57
206.0815	4
218.0816	1
219.0905	1
219.4988	1
220.0968	999
220.4557	3
221.0996	3
236.0926	1
237.0329	1
248.0919	6
278.4673	1
286.8842	2
302.4736	1
308.1021	1
324.0988	9
334.0855	2
335.0929	3
337.1087	1
338.1123	1
339.1224	2
350.0795	5
351.0827	1
352.0987	7
353.1019	58
355.118	3
365.1018	56
366.0958	1
368.1435	1
370.1682	1
371.1136	2
378.1336	7
381.1205	15
383.1123	6
396.1436	47

NAME: S,R-Noscapine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 414.15473
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N
COLLISIONENERGY: 70
FORMULA: C22H23NO7
RETENTIONTIME: 602.47
IONMODE: Positive
Links: MassBank CE000166; PUBCHEM CID;
Comment: PrecursorMz=414.15473, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 36
119.6958	1
129.4326	1
133.0195	1
179.0702	8
191.0654	1
204.0649	1
205.0737	61
206.0822	3
218.0816	1
220.0969	999
220.457	4
220.6991	1
221.1021	1
236.0932	1
248.0922	9
257.0919	1
261.1951	1
288.9097	1
308.1056	1
324.0988	10
334.0803	1
335.0927	3
339.1217	2
350.0797	6
352.0976	7
353.1022	60
355.1176	4
365.1021	57
366.0969	1
367.1268	1
368.1489	1
371.111	2
378.1328	7
381.1206	15
383.1131	6
396.1437	48

NAME: Quercetin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 303.04993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H10O7
RETENTIONTIME: 733.323
IONMODE: Positive
Links: MassBank CE000168; PUBCHEM CID;
Comment: PrecursorMz=303.04993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 67
84.58559	1
93.03313	1
101.7796	1
109.0282	3
109.7116	1
111.0074	6
121.0281	12
123.0823	1
127.0384	1
135.0434	1
137.0232	33
145.0638	1
147.0452	1
149.0232	13
153.018	30
155.2197	1
161.0598	8
161.5796	1
163.0388	10
165.0181	92
166.0265	5
166.9579	1
168.7814	1
173.0594	4
177.0184	3
183.0443	2
185.0588	2
187.0391	6
191.0335	3
193.0503	2
195.0287	9
201.0546	22
205.0497	5
211.0399	1
213.0545	11
215.034	5
217.049	1
219.0648	7
228.8986	1
229.0495	156
230.0528	3
233.0459	2
239.0334	3
241.0499	2
243.0291	1
247.0603	46
248.0621	1
256.8635	1
257.0446	174
258.0489	3
261.0353	1
267.029	1
274.0474	26
275.0553	13
277.2844	1
285.0396	86
286.0422	2
294.6187	1
302.0522	1
302.4568	5
303.0499	999
303.6474	4
303.8188	2
304.0528	330
304.2856	2
304.6466	1
307.5598	1

NAME: Quercetin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 303.04993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H10O7
RETENTIONTIME: 733.695
IONMODE: Positive
Links: MassBank CE000169; PUBCHEM CID;
Comment: PrecursorMz=303.04993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 87
84.83794	1
107.2055	2
109.0281	10
111.0074	25
112.6954	2
121.0281	37
127.0393	3
135.0436	2
137.0232	126
145.0646	4
149.0233	45
151.8041	2
153.0181	116
155.0484	2
157.0648	3
158.2655	2
159.0448	2
161.0595	36
161.347	2
163.0389	35
165.0181	351
166.0264	15
173.0595	13
175.0377	2
177.018	9
180.7218	2
183.0445	8
183.7574	1
185.0599	6
187.0389	22
189.0172	2
191.0341	11
193.0493	4
195.0287	39
197.7652	2
201.0545	88
205.0495	18
207.0287	3
211.0392	2
213.0545	41
214.0567	2
215.034	22
217.0485	4
219.0651	23
220.619	2
223.0371	3
228.0398	2
228.6592	4
228.8987	3
229.0495	589
229.2015	3
229.4356	2
230.0527	15
233.0449	5
239.034	14
241.0495	8
243.0282	2
246.0511	3
247.0603	165
248.0633	4
256.5761	3
256.8656	2
257.0445	645
257.2229	2
258.0479	19
261.0388	4
267.0302	5
274.0472	103
275.0548	41
276.0595	2
280.6988	2
284.5048	1
284.8274	3
285.0394	317
285.6146	2
286.0434	12
294.8876	2
302.4464	4
302.8201	5
303.05	771
303.4518	5
303.6648	3
303.8206	6
304.053	999
304.2844	4
304.4415	2
304.6457	2

NAME: Quercetin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 303.04993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O7
RETENTIONTIME: 734.148
IONMODE: Positive
Links: MassBank CE000170; PUBCHEM CID;
Comment: PrecursorMz=303.04993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 93
83.37753	2
84.8567	2
85.45143	2
93.03346	4
93.48086	2
100.4453	2
105.1793	3
107.012	3
109.028	13
111.0073	42
117.4791	2
121.0282	68
123.0439	5
127.0381	7
135.0442	6
137.0231	198
138.0265	4
145.0645	6
145.8813	2
147.0433	3
149.0231	71
153.018	184
154.0221	6
156.527	2
157.0638	5
159.0429	5
161.0595	54
163.0388	60
164.7758	3
165.0181	571
166.028	21
173.0594	22
175.0395	4
177.0186	16
183.0442	14
185.0591	11
187.039	31
188.4377	2
189.0548	3
191.0338	16
193.0493	8
194.0236	3
195.0288	62
201.0545	139
202.0562	5
205.0493	29
207.0293	4
211.039	7
213.0546	60
213.6126	2
214.0571	3
215.0338	35
219.0288	40
220.0662	2
223.0409	3
228.0416	3
228.6559	4
228.8983	6
229.0494	922
229.2001	3
229.4446	3
230.0527	47
233.0442	9
239.0341	23
241.0505	11
243.0287	3
246.0519	5
247.0601	260
248.0637	12
256.5733	5
256.8644	7
257.0444	998
257.2209	4
257.5158	3
258.0474	64
259.4168	3
261.0409	5
267.0285	5
274.0471	166
275.0547	69
276.0574	4
284.8303	4
285.0392	482
286.0424	30
302.457	3
303.0498	507
303.4533	4
303.6588	3
303.8228	6
304.053	999
304.2823	3
304.6542	4
316.2101	3

NAME: Kaempferol; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 287.05502
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H10O6
RETENTIONTIME: 800.153
IONMODE: Positive
Links: MassBank CE000172; PUBCHEM CID;
Comment: PrecursorMz=287.05502, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 50
106.7356	1
107.3097	1
111.0074	3
121.0282	13
124.2703	1
129.0695	1
133.0282	10
137.0232	4
141.0694	1
145.0646	4
147.0441	5
149.0302	1
153.0181	26
157.0645	4
165.0181	46
169.0642	2
171.0439	3
175.0391	1
177.056	1
185.0597	6
189.0544	3
192.7999	1
194.0214	1
197.0594	9
199.0386	2
203.0705	2
205.0574	1
213.0547	44
214.0567	1
216.8961	1
217.0524	1
225.0518	1
227.025	1
228.6423	1
231.0653	14
239.7586	1
241.0495	48
242.0526	1
243.0653	3
245.0445	2
258.0525	22
259.06	9
269.0449	11
286.1377	1
287.0552	999
287.5963	3
288.058	387
288.2746	1
288.5992	1
288.6139	1

NAME: Kaempferol; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 287.05502
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C15H10O6
RETENTIONTIME: 800.534
IONMODE: Positive
Links: MassBank CE000173; PUBCHEM CID;
Comment: PrecursorMz=287.05502, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 65
75.16407	1
84.38708	1
85.81667	1
97.10857	1
103.0549	2
105.033	6
107.049	2
111.0072	11
121.028	46
127.0383	2
129.0694	4
133.028	35
134.9102	1
135.0432	2
137.023	17
141.0697	3
145.0644	18
147.0438	19
147.1654	1
153.0179	91
157.0645	19
161.0232	2
164.8578	1
165.0179	164
165.2601	1
166.0239	1
169.0645	9
171.0437	12
173.0226	1
175.0387	7
177.0542	2
183.0283	4
185.0593	28
189.0542	9
194.0208	2
197.0595	33
199.0387	7
201.0547	2
203.0335	10
213.0543	173
217.0488	2
220.6257	1
223.0409	1
223.9085	1
225.0541	4
229.0499	2
231.065	51
240.5261	1
241.0492	175
241.4715	1
243.0651	10
244.1777	1
245.0436	6
258.052	80
259.0599	33
269.0444	35
286.3738	1
286.504	6
286.6979	2
286.8425	7
287.0547	999
287.2655	4
287.4157	2
287.6087	4
288.0578	202

NAME: Kaempferol; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 287.05502
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H10O6
RETENTIONTIME: 800.875
IONMODE: Positive
Links: MassBank CE000174; PUBCHEM CID;
Comment: PrecursorMz=287.05502, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 72
78.284	1
80.03609	1
86.81057	1
88.08238	1
88.74448	1
92.33191	1
93.6102	1
94.39579	1
100.8566	1
103.054	3
105.0332	6
107.0496	2
111.0073	17
118.1158	1
121.0281	68
127.0386	3
129.0696	6
133.0282	51
135.0436	4
137.0231	25
139.3136	1
141.0694	4
145.0645	25
147.0437	24
153.018	127
154.0183	1
157.0647	23
161.0227	3
165.018	229
169.0645	12
169.4842	1
171.0438	16
173.0585	2
175.0389	9
177.0548	3
183.0288	6
185.0595	36
188.4478	2
189.0545	14
194.021	3
197.0596	46
199.0389	10
201.0542	3
203.0704	15
212.924	2
213.0545	231
214.0577	5
215.0684	2
217.0483	3
225.055	6
227.0342	1
229.0491	2
231.0652	78
232.0686	2
240.8919	2
241.0494	248
242.0529	6
243.0652	14
245.0442	9
258.0523	116
259.0597	49
269.0446	54
270.049	2
286.6964	1
286.8494	3
287.0551	492
287.2679	2
287.706	3
287.8501	6
288.0581	999
288.2698	4
288.6099	2

NAME: Tryptophan; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 205.09716
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O2
RETENTIONTIME: 243.972
IONMODE: Positive
Links: MassBank CE000176; PUBCHEM CID;
Comment: PrecursorMz=205.09716, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 14
61.29721	2
66.35267	2
71.58403	2
85.2533	2
91.26659	2
97.03573	3
146.0593	3
152.2399	2
161.5368	2
187.6802	3
187.9572	6
188.07	999
188.3589	3
188.4582	3

NAME: Tryptophan; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 205.09716
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 45
FORMULA: C11H12N2O2
RETENTIONTIME: 244.682
IONMODE: Positive
Links: MassBank CE000177; PUBCHEM CID;
Comment: PrecursorMz=205.09716, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 21
57.90198	2
58.34002	2
60.10315	2
60.76643	2
70.06371	3
71.53024	2
75.81481	3
92.04861	2
93.35802	3
101.8914	2
108.0068	2
128.1259	3
142.4792	3
146.0603	3
187.783	4
188.0699	999
188.4552	3
202.5145	2
212.2604	2
224.3543	2
224.3773	2

NAME: Tryptophan; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 205.09716
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 55
FORMULA: C11H12N2O2
RETENTIONTIME: 245.417
IONMODE: Positive
Links: MassBank CE000178; PUBCHEM CID;
Comment: PrecursorMz=205.09716, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 19
76.23828	2
78.1465	2
78.9222	2
83.94202	2
89.83832	2
97.42815	2
100.8988	2
107.787	2
113.2368	2
146.0587	3
177.1443	2
187.784	6
188.0699	999
188.4561	3
190.4398	3
191.8546	2
206.9209	2
220.5567	3
228.0145	2

NAME: Tryptophan; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 205.09716
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 70
FORMULA: C11H12N2O2
RETENTIONTIME: 246.15
IONMODE: Positive
Links: MassBank CE000179; PUBCHEM CID;
Comment: PrecursorMz=205.09716, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 22
60.60863	3
64.07238	3
66.65072	3
68.05056	3
77.6723	3
78.10321	2
84.36032	3
86.59815	3
92.6576	3
99.59168	3
103.7914	3
116.4729	3
124.1389	3
125.4405	3
130.5148	3
133.602	3
151.5194	3
178.1422	3
187.7844	5
188.07	999
192.5668	3
197.7758	3

NAME: Rifampicin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 823.41241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C
INCHI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
INCHIKEY: InChIKey=FZYOVNIOYYPUPY-ZTWDQPHTSA-N
COLLISIONENERGY: 35
FORMULA: C43H58N4O12
RETENTIONTIME: 908.324
IONMODE: Positive
Links: MassBank CE000181; PUBCHEM CID;
Comment: PrecursorMz=823.41241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 20
230.5959	5
248.3797	5
248.5163	5
263.3562	4
293.7395	5
303.9583	5
313.1957	5
325.0448	9
331.1949	4
407.0851	5
413.3412	4
439.1183	7
500.1761	4
507.1894	10
539.2138	999
540.603	5
598.6841	5
675.9184	5
751.209	6
845.0662	5

NAME: Rifampicin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 823.41241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C
INCHI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
INCHIKEY: InChIKey=FZYOVNIOYYPUPY-ZTWDQPHTSA-N
COLLISIONENERGY: 45
FORMULA: C43H58N4O12
RETENTIONTIME: 909.046
IONMODE: Positive
Links: MassBank CE000182; PUBCHEM CID;
Comment: PrecursorMz=823.41241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 9
246.998	5
247.5002	6
325.044	9
384.161	6
439.1118	10
505.5576	5
507.1945	7
539.2139	999
839.1091	5

NAME: Rifampicin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 823.41241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C
INCHI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
INCHIKEY: InChIKey=FZYOVNIOYYPUPY-ZTWDQPHTSA-N
COLLISIONENERGY: 55
FORMULA: C43H58N4O12
RETENTIONTIME: 909.785
IONMODE: Positive
Links: MassBank CE000183; PUBCHEM CID;
Comment: PrecursorMz=823.41241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 14
232.7869	6
237.9969	6
288.5855	6
304.5599	6
325.0462	12
358.6447	7
365.341	7
373.4895	7
413.1368	7
432.2303	6
439.1151	15
498.2192	6
539.2137	999
555.4685	5

NAME: Rifampicin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 823.41241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C
INCHI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
INCHIKEY: InChIKey=FZYOVNIOYYPUPY-ZTWDQPHTSA-N
COLLISIONENERGY: 70
FORMULA: C43H58N4O12
RETENTIONTIME: 910.529
IONMODE: Positive
Links: MassBank CE000184; PUBCHEM CID;
Comment: PrecursorMz=823.41241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 10
227.2421	18
258.5131	16
317.5866	20
344.9209	16
462.3669	24
489.3494	18
539.2138	999
608.3719	17
623.9409	21
777.7756	18

NAME: Naringin; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
PRECURSORMZ: 581.18649
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 35
FORMULA: C27H32O14
RETENTIONTIME: 630.532
IONMODE: Positive
Links: MassBank CE000186; PUBCHEM CID;
Comment: PrecursorMz=581.18649, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 16
220.5657	434
233.1763	379
244.7762	493
250.7511	428
270.7678	578
325.374	386
326.0431	507
345.1725	380
417.1155	999
429.3173	413
435.1154	907
458.8081	501
463.6813	453
559.3815	395
578.3839	511
584.3636	451

NAME: Naringin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
PRECURSORMZ: 581.18649
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 45
FORMULA: C27H32O14
RETENTIONTIME: 631.251
IONMODE: Positive
Links: MassBank CE000187; PUBCHEM CID;
Comment: PrecursorMz=581.18649, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 9
167.815	719
178.8331	701
261.78	608
323.1626	651
427.8	549
435.1269	999
439.2573	639
585.3144	561
592.1799	604

NAME: Naringin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
PRECURSORMZ: 581.18649
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 55
FORMULA: C27H32O14
RETENTIONTIME: 631.99
IONMODE: Positive
Links: MassBank CE000188; PUBCHEM CID;
Comment: PrecursorMz=581.18649, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55eV
Num Peaks: 23
163.0607	489
165.3314	570
165.4682	590
167.952	600
177.1645	617
187.5471	641
194.2911	508
201.0086	731
202.2786	572
202.6633	620
213.5019	597
216.5095	577
234.5627	584
246.7686	538
254.9863	539
262.3535	610
268.6206	501
358.9821	636
386.2339	555
417.1165	999
435.1254	725
510.9255	560
564.3448	615

NAME: Naringin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
PRECURSORMZ: 581.18649
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
INCHI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N
COLLISIONENERGY: 70
FORMULA: C27H32O14
RETENTIONTIME: 632.736
IONMODE: Positive
Links: MassBank CE000189; PUBCHEM CID;
Comment: PrecursorMz=581.18649, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 8
210.1849	743
223.3662	708
248.7485	760
250.6375	810
369.0127	718
392.4673	999
486.5002	754
566.4836	781

NAME: Safranin; LC-ESI-ITFT; MS2; CE 35 eV; [M]+
PRECURSORMZ: 315.16097
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 35
FORMULA: C20H19N4
RETENTIONTIME: 653.913
IONMODE: Positive
Links: MassBank CE000191; PUBCHEM CID;
Comment: PrecursorMz=315.16097, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 53
101.3909	1
113.8289	1
115.6958	1
121.7431	1
126.7994	1
150.6396	1
168.159	1
190.9567	1
197.0965	1
197.8252	1
203.9143	1
210.1036	3
212.1183	1
223.0977	2
237.1144	4
238.1221	20
239.1257	1
240.5398	1
248.0326	1
255.0931	1
257.098	1
260.1183	1
269.112	1
270.1045	1
271.1124	1
272.1185	3
273.1266	8
274.1346	4
279.0942	2
280.1009	3
281.1125	2
282.1021	2
283.1123	4
284.1023	4
286.135	5
287.1447	2
288.1506	9
291.4513	1
296.1193	2
297.1274	15
298.1358	22
299.1299	61
300.1372	33
301.1408	3
310.4544	1
314.1574	1
314.5222	6
314.754	2
315.1615	999
316.1637	786
316.4097	4
316.8071	3
317.1669	61

NAME: Safranin; LC-ESI-ITFT; MS2; CE 70 eV; [M]+
PRECURSORMZ: 315.16097
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 70
FORMULA: C20H19N4
RETENTIONTIME: 654.959
IONMODE: Positive
Links: MassBank CE000192; PUBCHEM CID;
Comment: PrecursorMz=315.16097, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=70eV
Num Peaks: 48
89.7329	7
94.48075	7
120.4407	7
121.0285	6
145.4193	6
145.6775	7
151.5521	8
155.6823	7
196.0863	7
197.0951	48
197.5263	6
208.1013	11
210.1027	59
211.1105	15
212.1184	41
222.111	10
223.0991	36
237.1137	50
238.1216	604
239.1254	95
248.117	12
256.0998	15
258.7498	6
259.1104	15
260.1181	10
261.1256	14
271.1273	12
272.1164	18
273.1259	109
274.1336	86
275.1407	10
279.0962	12
280.1	38
281.1077	35
283.1103	83
284.1203	71
285.1107	27
286.1346	47
287.1416	45
288.1499	245
289.1534	53
294.7166	6
296.1197	9
297.1265	207
298.1342	534
299.1292	999
300.1357	845
301.1401	166

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 0.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 0.0
FORMULA: C58H65O31
RETENTIONTIME: 629.661
IONMODE: Positive
Links: MassBank CE000212; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=0.0eV
Num Peaks: 45
55.97963	10
60.19812	10
66.79393	10
69.91942	10
71.5306	12
74.78844	24
75.07439	11
79.42554	10
81.0487	11
98.83704	11
101.8113	9
104.4814	13
110.9055	12
111.0347	10
122.3562	13
133.4814	12
135.5474	11
157.6566	15
157.8517	12
160.4916	10
187.6425	11
188.4715	10
216.2837	11
246.1325	10
265.3465	12
288.2977	12
291.6021	27
295.5368	11
299.1534	52
305.7253	13
324.5848	11
345.0319	12
348.629	10
429.1318	13
431.3969	11
454.4808	12
542.6062	12
658.0854	14
861.8333	14
932.7949	11
1058.957	12
1083.706	11
1153.681	11
1257.354	999
1258.358	629

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 15.0
FORMULA: C58H65O31
RETENTIONTIME: 630.493
IONMODE: Positive
Links: MassBank CE000213; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 9
74.79106	127
102.3446	71
186.5629	56
287.0564	284
291.6307	125
299.1636	266
449.109	999
450.1101	188
682.6626	59

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 25.0
FORMULA: C58H65O31
RETENTIONTIME: 631.08
IONMODE: Positive
Links: MassBank CE000214; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 19
74.78953	2
98.12996	1
147.0441	9
207.0671	3
286.8419	3
286.9743	3
286.9964	4
287.0557	999
287.1013	4
287.1259	5
287.26	3
288.0589	139
289.061	11
291.5879	3
299.1582	5
321.0977	6
339.1085	2
449.1089	69
450.1117	16

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 5.0
FORMULA: C58H65O31
RETENTIONTIME: 626.999
IONMODE: Positive
Links: MassBank CE000215; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 4
74.78811	485
291.6175	517
299.152	999
1257.362	380

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 35.0
FORMULA: C58H65O31
RETENTIONTIME: 628.775
IONMODE: Positive
Links: MassBank CE000216; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 25
74.78847	2
97.02795	1
147.0444	16
148.0474	2
175.0399	4
188.1025	1
207.0657	15
208.07	1
261.0771	3
286.8437	3
286.8661	2
286.941	2
286.9732	3
286.997	4
287.0559	999
287.1005	5
287.1266	5
287.2141	1
287.2625	3
288.0591	149
289.0611	13
291.5862	2
299.1548	3
321.097	4
449.1039	1

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 20.0
FORMULA: C58H65O31
RETENTIONTIME: 630.782
IONMODE: Positive
Links: MassBank CE000217; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 11
74.78934	4
287.0559	999
287.1165	7
288.0591	147
289.0614	12
291.612	6
299.1572	10
321.0962	4
449.1093	402
450.1123	83
451.1154	10

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 30.0
FORMULA: C58H65O31
RETENTIONTIME: 631.373
IONMODE: Positive
Links: MassBank CE000218; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 26
74.78827	2
98.13018	1
147.0443	13
175.0394	1
207.0658	6
261.0749	1
286.8414	3
286.8824	2
286.9561	1
286.9847	5
287.0556	999
287.1017	5
287.1227	4
287.1526	1
287.2411	2
287.2655	3
288.0589	141
289.0607	11
291.5999	3
299.152	5
321.0966	5
322.0984	1
449.1092	12
450.1119	2
464.2051	1
890.5499	1

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 45.0
FORMULA: C58H65O31
RETENTIONTIME: 629.369
IONMODE: Positive
Links: MassBank CE000219; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 27
74.78561	2
115.0536	1
119.0494	3
137.0236	6
147.0443	22
148.0467	1
149.0242	1
157.0656	1
175.0394	9
185.0608	2
207.0656	23
208.07	2
213.0551	6
231.0662	2
241.0491	3
286.8435	2
286.9559	2
286.9845	5
287.0046	2
287.0559	999
287.1019	4
287.1187	4
287.266	3
288.0591	141
289.0611	12
291.6147	2
299.1412	4

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 40.0
FORMULA: C58H65O31
RETENTIONTIME: 629.073
IONMODE: Positive
Links: MassBank CE000220; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 27
74.78906	1
119.0486	1
137.0242	1
147.0443	18
148.0475	1
175.0391	7
188.104	1
188.4652	1
207.0656	20
208.0683	2
213.054	1
261.0769	2
286.8504	3
286.9727	3
286.9966	5
287.0557	999
287.101	4
287.1266	6
287.1691	2
287.2696	4
288.0589	142
289.0605	11
291.6159	2
299.1554	4
321.0979	1
329.0628	1
464.2126	1

NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M]+
PRECURSORMZ: 1257
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
INCHI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
INCHIKEY: InChIKey=QPUCGPFRKWVURQ-LDJKGKMASA-O
COLLISIONENERGY: 10.0
FORMULA: C58H65O31
RETENTIONTIME: 630.197
IONMODE: Positive
Links: MassBank CE000221; PUBCHEM CID;
Comment: PrecursorMz=1257, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 4
74.78654	327
291.6187	385
299.1458	999
1257.326	268

NAME: Trans-Zeatin-riboside-O-glucoside; LC-ESI-ITFT; MS2; CE 12.0 eV; [M+H]+
PRECURSORMZ: 514.21438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
INCHIKEY: InChIKey=MVMBTNNVZQRZQT-BPDSZQNASA-N
COLLISIONENERGY: 12.0
FORMULA: C21H31N5O10
RETENTIONTIME: 7.819
IONMODE: Positive
Links: MassBank CE000222; PUBCHEM CID;
Comment: PrecursorMz=514.21438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=12.0eV
Num Peaks: 17
185.0816	3
188.0632	4
202.1081	27
220.1186	105
291.6001	9
299.1172	4
299.133	24
299.1497	5
352.1603	39
382.1168	3
382.1707	999
382.189	5
382.278	4
513.4109	6
514.2122	607
514.3577	3
514.4141	18

NAME: Cis-Zeatin-riboside-O-glucoside; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 514.21438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
INCHIKEY: InChIKey=MVMBTNNVZQRZQT-BPDSZQNASA-N
COLLISIONENERGY: 20.0
FORMULA: C21H31N5O10
RETENTIONTIME: 6.7798
IONMODE: Positive
Links: MassBank CE000223; PUBCHEM CID;
Comment: PrecursorMz=514.21438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 18
188.0791	7
202.1079	4
220.1191	96
274.5518	3
291.5656	4
291.5797	13
299.1075	33
299.1226	8
299.1306	4
299.137	3
352.1613	17
382.1714	999
397.27	4
455.3134	4
495.3431	14
496.3469	4
513.4116	22
536.799	4

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C9H11NO3
RETENTIONTIME: 6681.31
IONMODE: Positive
Links: MassBank CE000224; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 16
119.0492	6
123.044	4
136.0757	225
147.0438	14
165.0413	5
165.0461	5
165.0479	5
165.0491	5
165.0547	999
165.0608	4
165.0621	6
165.065	6
165.0669	5
182.0813	42
299.2551	7
299.2619	8

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C9H11NO3
RETENTIONTIME: 6717.84
IONMODE: Positive
Links: MassBank CE000225; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 9
74.81027	24
119.0491	108
123.0441	178
136.0757	898
147.044	173
165.0547	999
182.0814	343
299.2401	40
299.2502	24

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C9H11NO3
RETENTIONTIME: 6666
IONMODE: Positive
Links: MassBank CE000226; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 6
136.0757	71
147.0439	5
165.0547	430
182.0475	5
182.0815	999
299.2521	6

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C9H11NO3
RETENTIONTIME: 6733.5
IONMODE: Positive
Links: MassBank CE000227; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 8
95.04913	13
119.049	126
123.044	221
136.0757	999
147.0439	176
165.0547	401
182.0809	38
299.2475	25

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C9H11NO3
RETENTIONTIME: 6776.23
IONMODE: Positive
Links: MassBank CE000228; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 14
123.0441	6
136.0757	235
147.044	17
165.0445	6
165.0461	6
165.0491	6
165.0547	999
165.0608	5
165.0623	5
165.0637	6
165.0653	5
165.0684	5
299.2415	9
299.2516	7

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C9H11NO3
RETENTIONTIME: 6729.59
IONMODE: Positive
Links: MassBank CE000229; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 8
119.0491	137
123.044	232
136.0757	999
147.044	197
165.0547	710
182.0813	124
299.2435	47
299.2598	18

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C9H11NO3
RETENTIONTIME: 6757.02
IONMODE: Positive
Links: MassBank CE000230; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 8
91.05423	20
95.04904	26
119.049	202
123.044	360
136.0757	999
147.0439	130
165.0547	131
299.2434	26

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C9H11NO3
RETENTIONTIME: 6741.34
IONMODE: Positive
Links: MassBank CE000231; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 10
91.05417	16
95.04915	24
119.0491	158
123.044	240
136.0757	999
147.044	144
165.0547	227
182.0813	15
299.2534	35
299.2676	20

NAME: Tyrosine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 182.08117
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIKEY: InChIKey=OUYCCCASQSFEME-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C9H11NO3
RETENTIONTIME: 6679.42
IONMODE: Positive
Links: MassBank CE000232; PUBCHEM CID;
Comment: PrecursorMz=182.08117, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 11
123.0441	6
136.0757	225
147.0439	15
165.0461	6
165.0547	999
165.062	5
165.0638	5
165.0653	5
182.0813	42
299.2441	9
299.2516	6

NAME: Cis-Zeatin-riboside-[d5]; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 357
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: OCC(C)=C([H])C([H])([H])N([H])c(n3)c(n2)c(nc([H])3)n(c([H])2)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-BAJUWZQUSA-N
COLLISIONENERGY: 15.0
FORMULA: C15H21N5O5
RETENTIONTIME: 4.627
IONMODE: Positive
Links: MassBank CE000233; PUBCHEM CID;
Comment: PrecursorMz=357, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 111
95.27584	55
99.77702	71
99.93485	59
101.1138	50
101.3018	53
102.8195	54
104.8947	53
106.1599	58
108.5713	56
109.0221	59
109.712	162
110.1073	53
111.3474	50
113.5607	53
114.1485	48
114.3552	61
116.1232	51
118.2301	55
118.4046	61
120.146	52
121.3204	53
123.4073	57
127.0186	47
127.3064	49
130.5351	56
130.6308	50
131.194	49
131.3244	57
134.7371	57
135.7036	49
135.7567	73
135.9288	54
136.5159	55
137.6654	52
142.3652	58
147.9774	57
148.3623	57
152.6341	55
154.5529	52
162.6494	56
162.7376	50
164.2949	57
169.986	58
172.5959	56
173.0781	129
179.1139	53
180.813	59
186.2852	62
188.0692	92
188.0771	97
193.3963	71
198.6497	53
208.0428	54
209.0674	65
213.161	55
214.6593	66
216.4545	52
217.8932	61
220.948	79
221.145	65
225.1505	179
227.9694	60
228.9065	57
229.4041	53
241.6326	62
245.0783	93
254.2644	59
256.5076	56
260.585	52
265.1407	200
266.1663	54
268.9951	107
269.172	324
270.7733	49
275.6612	54
284.8748	93
288.9354	370
291.5552	89
291.5646	82
291.5767	213
291.5833	228
297.1506	364
299.0791	208
299.0918	71
299.1184	126
299.1246	299
299.1334	854
299.1471	169
299.1707	64
299.1954	137
306.9903	52
317.7729	71
320.2115	55
321.1505	484
323.1664	273
325.1618	92
325.1825	72
325.1979	122
325.5503	62
327.1984	65
346.3425	60
347.1713	52
357.1447	69
357.243	409
357.2606	999
357.2885	79
357.3105	110
381.0999	66
383.7155	54
390.0776	58
415.2109	54

NAME: Sorbitol; LC-ESI-ITFT; MS2; CE 20 eV; [M+H]+
PRECURSORMZ: 183.08632
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIKEY: InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N
COLLISIONENERGY: 20
FORMULA: C6H14O6
RETENTIONTIME: 24.11
IONMODE: Positive
Links: MassBank CE000234; PUBCHEM CID;
Comment: PrecursorMz=183.08632, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20eV
Num Peaks: 15
69.0333	35
81.03307	4
83.04901	39
85.02829	15
87.04395	8
91.03894	7
99.04388	20
101.0592	6
103.039	6
111.0438	125
117.0546	4
129.0543	488
147.0649	929
165.0752	999
183.086	279

NAME: Cis-Zeatin; LC-ESI-ITFT; MS2; CE 44.0 eV; [M+H]+
PRECURSORMZ: 220.11929
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: OCC(C)=C([H])C([H])([H])N([H])c(n2)c(n([H])1)c(nc([H])2)nc([H])1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-UQCOIBPSSA-N
COLLISIONENERGY: 44.0
FORMULA: C10H13N5O
RETENTIONTIME: 3.7765
IONMODE: Positive
Links: MassBank CE000235; PUBCHEM CID;
Comment: PrecursorMz=220.11929, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=44.0eV
Num Peaks: 19
135.9922	3
136.0382	5
136.0532	5
136.0551	4
136.0568	3
136.0613	999
136.0651	4
136.0683	4
136.0704	4
136.0842	6
136.1304	4
148.0614	27
164.0926	6
175.0974	4
185.0818	75
192.1239	393
202.1082	273
220.1186	307
220.1548	91

NAME: Mannitol; LC-ESI-ITFT; MS2; HCD; CE 20 eV; [M+H]+
PRECURSORMZ: 183.08632
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIKEY: InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N
COLLISIONENERGY: 20
FORMULA: C6H14O6
RETENTIONTIME: 20.51
IONMODE: Positive
Links: MassBank CE000236; PUBCHEM CID;
Comment: PrecursorMz=183.08632, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20eV
Num Peaks: 33
50.77496	8
52.64758	8
59.48363	8
59.84354	8
66.8968	8
67.28286	8
67.93126	8
69.0332	141
72.09123	9
74.1633	8
81.03316	10
83.0488	92
85.02828	56
87.04393	32
99.0437	98
102.8628	8
103.0385	25
111.0437	205
117.0545	21
121.5317	10
129.0542	377
134.8451	9
147.0648	999
147.8069	8
150.4217	10
161.9408	9
162.5817	10
165.0753	476
168.3982	10
183.0863	111
195.5124	10
206.4014	8
284.1349	10

NAME: Isopentenyl-Adenine-9-glucoside; LC-ESI-ITFT; MS2; CE 14.0 eV; [M+H]+
PRECURSORMZ: 366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])1n(c([H])3)c(n2)c(n3)c(nc([H])2)N([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=XEHLLUQVSRLWMH-HDNYONAXSA-N
COLLISIONENERGY: 14.0
FORMULA: C16H23N5O5
RETENTIONTIME: 7.7974
IONMODE: Positive
Links: MassBank CE000237; PUBCHEM CID;
Comment: PrecursorMz=366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=14.0eV
Num Peaks: 20
136.0614	184
148.0614	74
204.0821	4
204.1152	6
204.124	999
204.1306	7
204.1345	5
204.1666	5
262.2136	4
298.1142	14
299.1089	6
299.1161	8
310.1143	14
366.1552	6
366.1762	876
366.1919	6
366.2133	4
366.2217	4
366.2774	26
366.2972	22

NAME: Trans-Zeatin-9-glucoside; LC-ESI-ITFT; MS2; CE 28.0 eV; [M+H]+
PRECURSORMZ: 382.17212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=VYRAJOITMBSQSE-HNVSNYHQSA-N
COLLISIONENERGY: 28.0
FORMULA: C16H23N5O6
RETENTIONTIME: 0.3736
IONMODE: Positive
Links: MassBank CE000238; PUBCHEM CID;
Comment: PrecursorMz=382.17212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=28.0eV
Num Peaks: 59
107.2854	5
107.9445	5
109.7134	14
113.4995	5
120.6639	5
125.0628	6
125.5714	5
127.1084	5
130.4613	5
132.1243	5
136.0613	83
146.7533	5
148.0612	8
156.6241	6
158.6451	4
178.2808	7
179.1225	5
179.7936	5
182.6071	7
182.6242	5
185.0818	15
188.0109	13
188.2067	5
195.4203	5
199.9292	6
202.1083	70
220.112	18
220.1188	999
220.1665	6
224.8974	5
226.4974	5
238.2991	5
245.8503	6
259.9158	5
261.2993	4
268.2779	5
291.5744	7
291.5812	15
291.5929	11
291.6067	5
291.6192	6
299.0792	66
299.1083	6
299.962	5
309.2172	5
312.6128	6
330.1876	5
333.3656	6
350.7496	5
365.8717	5
375.0056	5
377.1338	6
377.2569	5
380.1255	33
382.1413	58
385.1942	5
387.3322	6
418.1165	5
443.2112	5

NAME: Isopentenyl-Adenine-7-glucoside; LC-ESI-ITFT; MS2; CE 14.0 eV; [M+H]+
PRECURSORMZ: 366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCNC1=NC=NC2=C1N(C=N2)C3C(C(C(C(O3)CO)O)O)O)C
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)
INCHIKEY: InChIKey=ORUWKZNXHJIZKV-UHFFFAOYNA-N
COLLISIONENERGY: 14.0
FORMULA: C16H23N5O5
RETENTIONTIME: 4.6144
IONMODE: Positive
Links: MassBank CE000239; PUBCHEM CID;
Comment: PrecursorMz=366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=14.0eV
Num Peaks: 20
109.7122	3
136.0614	171
148.0614	18
184.0747	4
188.0761	6
203.0523	4
204.0814	4
204.1179	5
204.124	999
204.1657	5
204.2509	3
262.2137	20
291.5467	6
298.1137	3
299.0794	22
299.0947	3
307.2714	15
366.1767	25
366.2778	40
366.2976	19

NAME: isopentenyl-Adenosine-[d6]; LC-ESI-ITFT; MS2; CE 22.0 eV; [M+H]+
PRECURSORMZ: 342
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
INCHI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=USVMJSALORZVDV-SDBHATRESA-N
COLLISIONENERGY: 22.0
FORMULA: C15H21N5O4
RETENTIONTIME: 1.4368
IONMODE: Positive
Links: MassBank CE000260; PUBCHEM CID;
Comment: PrecursorMz=342, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=22.0eV
Num Peaks: 8
137.0677	108
148.0614	20
210.1548	4
210.1613	999
210.206	3
324.1933	3
342.203	541
342.2682	30

NAME: Cis-Zeatin-riboside; LC-ESI-ITFT; MS2; CE 11.0 eV; [M+H]+
PRECURSORMZ: 352.16155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: OCC(C)=C([H])C([H])([H])N([H])c(n3)c(n2)c(nc([H])3)n(c([H])2)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-BAJUWZQUSA-N
COLLISIONENERGY: 11.0
FORMULA: C15H21N5O5
RETENTIONTIME: 6.379
IONMODE: Positive
Links: MassBank CE000261; PUBCHEM CID;
Comment: PrecursorMz=352.16155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=11.0eV
Num Peaks: 30
109.7122	3
136.0614	15
185.0817	5
188.0704	4
202.1083	10
220.0708	4
220.1089	4
220.1187	999
220.1264	6
220.1659	4
291.5997	4
291.6096	4
292.1996	5
299.1067	5
299.1209	17
299.1325	4
351.1873	11
351.2131	3
351.25	19
351.286	3
351.3072	10
351.9845	4
352.1608	372
352.1899	7
352.2111	5
352.2143	5
352.2315	18
352.2525	40
352.2824	14
352.3179	6

NAME: Arginine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5281.86
IONMODE: Positive
Links: MassBank CE000262; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 5
116.0705	102
130.0975	60
157.1084	156
158.0923	163
175.1191	999

NAME: Arginine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5298.98
IONMODE: Positive
Links: MassBank CE000263; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 5
116.0705	656
130.0975	406
157.1083	842
158.0923	999
175.1189	111

NAME: Arginine; LC-ESI-ITFT; MS2; CE 75.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 75.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5443.19
IONMODE: Positive
Links: MassBank CE000264; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75.0eV
Num Peaks: 3
70.06517	999
116.0705	186
130.0975	195

NAME: Arginine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5297.14
IONMODE: Positive
Links: MassBank CE000265; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 5
116.0705	648
130.0975	337
157.1083	838
158.0923	999
175.119	96

NAME: Arginine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5466.64
IONMODE: Positive
Links: MassBank CE000266; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 4
116.0705	678
130.0975	412
157.1083	825
158.0923	999

NAME: Arginine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5335.43
IONMODE: Positive
Links: MassBank CE000267; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 2
116.0705	292
175.119	999

NAME: Arginine; LC-ESI-ITFT; MS2; CE 65.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 65.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5427.53
IONMODE: Positive
Links: MassBank CE000268; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=65.0eV
Num Peaks: 4
70.06517	999
116.0705	512
130.0975	432
175.119	61

NAME: Arginine; LC-ESI-ITFT; MS2; CE 60.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 60.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5421.66
IONMODE: Positive
Links: MassBank CE000269; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60.0eV
Num Peaks: 7
60.05574	73
70.06515	999
112.0868	66
116.0705	815
130.0975	558
158.0924	109
175.119	182

NAME: Arginine; LC-ESI-ITFT; MS2; CE 80.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 80.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5454.94
IONMODE: Positive
Links: MassBank CE000270; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80.0eV
Num Peaks: 3
70.06518	999
116.0704	102
130.0974	114

NAME: Arginine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5260.97
IONMODE: Positive
Links: MassBank CE000271; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 13
116.0706	5
157.1085	18
158.0925	10
175.1045	5
175.1086	5
175.1099	6
175.1128	6
175.1192	999
175.1272	6
175.1293	5
175.1308	4
175.1325	5
175.1359	4

NAME: Arginine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5308.52
IONMODE: Positive
Links: MassBank CE000272; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 4
116.0705	633
130.0975	350
157.1083	785
158.0923	999

NAME: Arginine; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 55.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5402.08
IONMODE: Positive
Links: MassBank CE000273; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 7
60.05576	65
70.06517	859
112.0868	76
116.0705	999
130.0975	615
158.0924	210
175.1191	487

NAME: Arginine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5345.22
IONMODE: Positive
Links: MassBank CE000274; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 1
175.119	999

NAME: Arginine; LC-ESI-ITFT; MS2; CE 70.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 70.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5439.28
IONMODE: Positive
Links: MassBank CE000275; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70.0eV
Num Peaks: 3
70.06514	999
116.0705	320
130.0975	305

NAME: Arginine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 175.11896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(C(=O)O)N)CN=C(N)N
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C6H14N4O2
RETENTIONTIME: 5268.61
IONMODE: Positive
Links: MassBank CE000276; PUBCHEM CID;
Comment: PrecursorMz=175.11896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 7
116.0706	59
130.0976	39
157.1084	92
158.0924	95
175.1112	8
175.1192	999
175.1287	7

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C9H11NO2
RETENTIONTIME: 4879.09
IONMODE: Positive
Links: MassBank CE000277; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 21
120.0722	5
120.0732	5
120.0742	5
120.0752	6
120.0762	8
120.0783	6
120.0807	999
120.0832	9
120.0841	9
120.0851	6
120.0861	6
120.0871	6
120.0881	5
120.0891	5
120.0901	4
131.0492	15
147.044	12
148.0472	4
149.0596	21
166.0863	297
299.2517	5

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C9H11NO2
RETENTIONTIME: 4900.08
IONMODE: Positive
Links: MassBank CE000278; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 22
120.0702	4
120.0712	4
120.0722	4
120.0732	6
120.0742	5
120.0752	7
120.0762	5
120.0772	9
120.0807	999
120.0831	4
120.0841	4
120.0852	9
120.0861	6
120.0871	6
120.0881	6
120.0891	5
120.0901	4
131.0492	18
147.044	7
148.0474	5
149.0595	19
166.0864	7

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C9H11NO2
RETENTIONTIME: 4775.9
IONMODE: Positive
Links: MassBank CE000279; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 2
120.0808	346
166.0863	999

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C9H11NO2
RETENTIONTIME: 4925.38
IONMODE: Positive
Links: MassBank CE000280; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 6
103.0543	20
120.0763	8
120.0808	999
123.0441	8
131.0492	20
166.0864	69

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C9H11NO2
RETENTIONTIME: 4888.63
IONMODE: Positive
Links: MassBank CE000281; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 17
120.0722	5
120.0732	6
120.0752	6
120.0762	7
120.0772	8
120.0807	999
120.0842	6
120.085	5
120.0862	8
120.0871	6
120.0881	5
120.0901	5
131.0492	14
147.0439	13
148.0475	5
149.0597	16
166.0864	238

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C9H11NO2
RETENTIONTIME: 4915.59
IONMODE: Positive
Links: MassBank CE000282; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 7
103.0541	17
120.0772	8
120.0807	999
120.0852	8
123.0439	8
131.0491	21
166.0864	181

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C9H11NO2
RETENTIONTIME: 4941.06
IONMODE: Positive
Links: MassBank CE000283; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 10
103.0542	24
107.049	9
120.0752	6
120.0772	8
120.0808	999
120.0852	9
120.0872	6
123.0441	7
131.0492	13
166.0862	9

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C9H11NO2
RETENTIONTIME: 4937.14
IONMODE: Positive
Links: MassBank CE000284; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 9
103.0543	21
107.0491	8
120.0753	6
120.0772	8
120.0808	999
120.0852	8
123.044	9
131.0492	16
166.0864	26

NAME: Phenylalanine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 166.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
INCHIKEY: InChIKey=COLNVLDHVKWLRT-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C9H11NO2
RETENTIONTIME: 4789.26
IONMODE: Positive
Links: MassBank CE000285; PUBCHEM CID;
Comment: PrecursorMz=166.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 2
120.0807	313
166.0863	999

NAME: Mannose; LC-ESI-ITFT; MS2; CE 15 eV; [M+H]+
PRECURSORMZ: 181.07067
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1
INCHIKEY: InChIKey=WQZGKKKJIJFFOK-QTVWNMPRSA-N
COLLISIONENERGY: 15
FORMULA: C6H12O6
RETENTIONTIME: 16.57
IONMODE: Positive
Links: MassBank CE000286; PUBCHEM CID;
Comment: PrecursorMz=181.07067, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15eV
Num Peaks: 46
51.22171	20
51.39664	21
53.31639	24
55.54771	23
58.08178	20
58.44951	19
58.92809	19
63.21113	18
70.48119	20
85.02822	162
90.58661	22
91.32617	22
97.02822	46
99.04334	28
99.68163	19
106.6743	25
107.0856	87
109.1019	23
109.7074	24
111.0442	46
121.1011	91
123.0411	66
125.0594	54
127.0389	330
128.0415	56
131.6419	27
135.1165	294
137.0599	34
139.0753	86
144.0653	127
145.0495	743
146.053	94
149.0231	313
153.0546	197
158.3405	22
162.076	939
163.039	647
164.063	28
180.1019	165
181.0493	999
186.1691	26
205.427	21
226.1615	23
241.9515	22
257.7422	21
286.2383	23

NAME: Isopentenyl-Adenine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 204.12438
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCNc1c2c([nH]cn2)ncn1)C
INCHI: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N
COLLISIONENERGY: 35.0
FORMULA: C10H13N5
RETENTIONTIME: 7.9018
IONMODE: Positive
Links: MassBank CE000288;
Comment: PrecursorMz=204.12438, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 18
135.9923	4
136.0384	5
136.0555	4
136.0576	9
136.0613	999
136.0659	5
136.0682	3
136.0845	6
136.1304	4
148.0351	4
148.0569	7
148.061	741
148.0641	11
148.0664	3
148.0874	4
204.117	5
204.1237	629
204.1291	6

NAME: DErySphingosine; LC-ESI-ITFT; MS2; CE 10 eV; [M+H]+
PRECURSORMZ: 300.28971
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
INCHI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
INCHIKEY: InChIKey=WWUZIQQURGPMPG-KRWOKUGFSA-N
COLLISIONENERGY: 10
FORMULA: C18H37NO2
RETENTIONTIME: 10.96
IONMODE: Positive
Links: MassBank CE000306; PUBCHEM CID;
Comment: PrecursorMz=300.28971, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10eV
Num Peaks: 5
109.714	7
265.2506	8
282.2773	999
299.3479	23
300.2875	187

NAME: Trans-Zeatin-[d5]; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 225
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N
COLLISIONENERGY: 15.0
FORMULA: C10H13N5O
RETENTIONTIME: 0.3763
IONMODE: Positive
Links: MassBank CE000307; PUBCHEM CID;
Comment: PrecursorMz=225, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 88
61.02352	7
62.81471	7
63.30945	6
63.92696	6
66.67283	8
66.9486	6
67.21569	6
67.89171	6
68.97264	6
69.42394	7
69.62802	7
69.89049	7
70.05198	6
71.49674	6
74.77303	14
74.77679	27
74.77872	7
74.78041	9
75.79388	6
78.46736	6
79.24073	7
80.39919	6
81.36267	7
83.71959	7
84.4207	6
86.20496	6
90.02033	6
90.6933	8
103.7207	7
104.227	6
105.1027	7
108.7505	6
109.7123	13
115.5078	8
116.4221	6
117.6314	6
118.5143	7
121.1737	7
127.0457	8
127.1326	8
130.0976	9
130.1938	7
130.3193	6
130.4303	6
131.3954	6
135.0403	6
136.0614	249
137.0677	999
137.8618	7
139.7597	7
148.0614	141
153.0004	30
156.9845	10
160.3131	6
161.5197	11
166.9194	7
167.2695	7
171.3191	7
178.7681	6
179.9862	6
182.6818	6
182.9148	6
182.9666	9
183.0912	9
183.716	8
188.0706	13
188.1006	50
189.1068	51
190.1127	9
191.6573	7
192.9372	7
193.0831	20
194.9767	108
197.0272	8
206.1334	20
207.0986	46
207.1398	624
209.0288	19
214.1689	6
221.7924	7
224.8493	6
225.1091	15
225.1385	8
225.1504	211
225.1957	16
228.181	7
231.0987	8
236.6401	7

NAME: Trans-Zeatin-9-glucoside-[d5]; LC-ESI-ITFT; MS2; CE 14.0 eV; [M+H]+
PRECURSORMZ: 387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]OC([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])N([H])c(n3)c(n2)c(nc([H])3)n(c([H])2)[C@]([H])(O1)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])1
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=VYRAJOITMBSQSE-HNVSNYHQSA-N
COLLISIONENERGY: 14.0
FORMULA: C16H23N5O6
RETENTIONTIME: 7.6883
IONMODE: Positive
Links: MassBank CE000316; PUBCHEM CID;
Comment: PrecursorMz=387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=14.0eV
Num Peaks: 38
109.7118	5
136.0616	13
137.0678	61
148.0615	14
188.0805	5
188.1007	7
189.1069	10
207.1399	81
217.1049	3
225.1017	5
225.1425	11
225.1502	999
225.156	15
225.16	5
283.2634	3
291.5799	4
291.5906	9
297.2786	50
299.1112	23
299.1217	5
299.1256	5
299.1328	4
351.2499	24
355.2603	23
368.3885	16
369.1931	3
386.2952	112
386.3388	14
386.3623	8
386.399	4
387.2029	99
387.2341	14
387.2493	7
387.2716	11
387.2976	43
387.3228	6
387.3419	16
387.3659	5

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 0.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 0.0
FORMULA: C27H31O16
RETENTIONTIME: 650.405
IONMODE: Positive
Links: MassBank CE000386; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=0.0eV
Num Peaks: 14
74.7869	2
188.1003	1
291.6166	2
299.1478	4
449.1099	16
450.1125	4
610.9029	3
610.9828	3
611.1624	999
611.2979	3
611.3822	4
611.7913	2
611.8519	2
612.1649	267

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 15.0
FORMULA: C27H31O16
RETENTIONTIME: 651.726
IONMODE: Positive
Links: MassBank CE000387; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 46
63.75289	4
68.49321	4
74.786	8
77.79524	4
78.16036	4
85.02855	21
97.02842	12
106.1318	4
106.9635	4
108.8762	4
110.854	4
118.7117	4
119.3898	4
126.2105	5
127.0393	11
138.303	4
142.5542	4
144.4657	4
145.0499	7
157.069	4
178.4171	5
188.1055	6
222.3501	5
259.6964	4
291.5941	10
299.1436	19
302.3868	4
303.0505	913
303.1187	5
303.1384	5
304.0558	7
354.6635	4
449.0156	4
449.1092	999
449.2289	5
450.1134	11
464.2183	5
465.0997	9
532.628	4
611.1617	21
725.3854	4
782.3372	5
807.415	4
852.9084	4
904.8625	4
1302.774	4

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 25.0
FORMULA: C27H31O16
RETENTIONTIME: 648.035
IONMODE: Positive
Links: MassBank CE000388; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 22
74.78596	2
81.03348	2
85.02852	18
97.02836	19
99.04423	3
109.0284	6
127.039	14
129.0549	2
145.0494	6
291.5928	2
299.1449	5
302.8092	2
302.8281	2
302.9738	3
302.9868	3
303.0502	999
303.1018	5
303.1279	4
303.2837	3
304.0536	130
449.1086	32
450.1125	6

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 5.0
FORMULA: C27H31O16
RETENTIONTIME: 650.832
IONMODE: Positive
Links: MassBank CE000389; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 27
50.55945	11
51.42966	10
51.59943	10
74.78767	23
86.51441	10
109.7166	14
117.2535	10
119.2708	11
123.6084	11
185.9586	13
188.1035	16
200.1939	11
291.6099	27
299.1497	50
303.0515	45
329.932	10
372.2107	10
410.94	10
413.6666	10
417.7371	11
449.1091	345
450.1134	44
611.162	999
612.1669	158
1019.668	11
1155.235	10
1302.372	12

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 35.0
FORMULA: C27H31O16
RETENTIONTIME: 649.079
IONMODE: Positive
Links: MassBank CE000390; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 32
68.26346	1
69.03376	2
74.78652	3
81.03373	5
84.4121	2
85.02856	23
87.04382	1
97.02849	25
99.04411	4
109.0286	8
127.0391	16
145.0501	2
151.0564	1
188.1029	2
188.4441	1
215.1078	1
215.8294	1
291.5788	3
299.1461	6
302.8112	1
302.8281	2
302.9732	5
302.9984	3
303.0504	999
303.1201	4
303.1394	4
303.2827	4
304.0538	111
510.7238	1
519.2958	1
668.4482	1
692.7274	1

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 20.0
FORMULA: C27H31O16
RETENTIONTIME: 652.143
IONMODE: Positive
Links: MassBank CE000391; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 18
74.78684	3
85.02853	20
97.02835	14
99.04418	4
109.0283	4
127.0391	14
129.0539	3
145.0497	7
291.6135	3
299.1485	7
302.9427	3
303.0503	999
303.1161	5
303.1395	3
303.2721	3
304.0536	121
449.1089	196
450.1116	35

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 30.0
FORMULA: C27H31O16
RETENTIONTIME: 648.554
IONMODE: Positive
Links: MassBank CE000392; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 19
74.78996	2
81.03361	2
84.41244	2
85.02851	21
97.02839	22
99.04418	4
109.0284	8
127.039	17
145.0495	4
291.586	2
299.1509	4
302.8182	3
302.9734	5
303.0503	999
303.1157	4
303.1407	3
303.2796	3
304.0537	139
449.1074	2

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 45.0
FORMULA: C27H31O16
RETENTIONTIME: 649.916
IONMODE: Positive
Links: MassBank CE000393; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 26
69.03352	3
74.78653	3
81.03343	5
85.02855	28
87.04465	2
97.02842	27
99.04392	4
109.0284	10
127.039	11
137.0236	4
153.0183	3
165.0186	4
229.05	4
257.0444	4
285.0392	3
291.6158	3
299.1461	6
302.8276	2
302.9626	3
302.9847	5
303.0503	999
303.1031	4
303.127	6
303.2387	2
303.2828	4
304.0536	138

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 40.0
FORMULA: C27H31O16
RETENTIONTIME: 649.517
IONMODE: Positive
Links: MassBank CE000394; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 51
50.31971	1
58.54498	1
58.71843	1
65.14114	1
69.03385	2
73.92807	2
74.78449	4
80.31521	1
81.03355	4
81.43578	1
82.84194	1
85.02852	24
86.64861	1
87.0452	2
97.02848	26
99.04438	4
103.9442	1
105.3848	1
109.0285	9
109.7171	2
113.216	2
127.0391	11
137.7863	1
141.7609	1
164.6714	1
188.103	2
216.8622	1
234.6547	1
237.7542	1
273.1047	1
275.9993	1
276.6902	2
291.598	4
292.5516	1
299.1369	7
302.8287	2
302.975	5
302.9971	5
303.0503	999
303.123	5
303.2812	3
304.0538	51
321.8391	2
370.9886	2
381.8218	2
427.1038	2
464.2124	1
537.9379	2
751.7265	1
933.6664	2
957.905	2

NAME: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M]+
PRECURSORMZ: 611
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 10.0
FORMULA: C27H31O16
RETENTIONTIME: 651.259
IONMODE: Positive
Links: MassBank CE000395; PUBCHEM CID;
Comment: PrecursorMz=611, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 12
74.78777	8
188.1043	6
291.5993	7
299.1505	16
303.0503	229
304.0541	29
335.157	4
449.109	999
450.1121	172
465.1031	9
611.1624	278
612.165	64

NAME: Rhamnose; LC-ESI-ITFT; MS2; CE 46 eV; [M+Na]+
PRECURSORMZ: 187.0577
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O
INCHI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
INCHIKEY: InChIKey=PNNNRSAQSRJVSB-BXKVDMCESA-N
COLLISIONENERGY: 46
FORMULA: C6H12O5
RETENTIONTIME: 6.07
IONMODE: Positive
Links: MassBank CE000428; PUBCHEM CID;
Comment: PrecursorMz=187.0577, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-ITFT, CE=46eV
Num Peaks: 33
52.55226	5
52.66082	5
53.66832	6
53.96082	5
54.94998	5
65.80898	4
67.57472	4
77.70349	5
90.50631	5
95.25774	5
109.709	6
116.8865	5
124.7485	6
127.0365	47
149.1973	5
161.3734	5
169.0476	51
173.8847	5
187.058	999
188.0614	25
197.5356	5
250.8681	4
251.2649	5
253.6107	6
292.497	5
292.7957	5
298.6739	5
300.6725	6
409.225	5
410.438	5
536.9015	6
568.5786	5
653.671	5

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 0.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 0.0
FORMULA: C47H55O27
RETENTIONTIME: 570.782
IONMODE: Positive
Links: MassBank CE000429; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=0.0eV
Num Peaks: 10
74.79524	7
109.7169	4
188.1229	4
291.6165	7
299.1804	14
327.8277	4
464.2089	4
1051.294	999
1052.299	546
1053.301	80

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 15.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 15.0
FORMULA: C47H55O27
RETENTIONTIME: 571.834
IONMODE: Positive
Links: MassBank CE000430; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 10
74.7944	123
287.0562	249
291.6108	139
299.1767	260
449.1086	999
450.1118	199
889.2363	121
890.2504	82
1051.295	570
1052.297	273

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 25.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 25.0
FORMULA: C47H55O27
RETENTIONTIME: 572.574
IONMODE: Positive
Links: MassBank CE000431; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 21
74.79691	2
147.0442	7
188.1218	2
286.8422	3
286.9559	2
286.9839	4
287.006	3
287.0556	999
287.0966	3
287.1197	4
287.2271	2
287.2636	3
288.0588	148
289.0609	12
291.6013	3
299.1884	4
449.1087	109
450.1119	23
451.1127	3
889.2431	7
890.2512	3

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 5.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 5.0
FORMULA: C47H55O27
RETENTIONTIME: 571.091
IONMODE: Positive
Links: MassBank CE000432; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 6
74.7972	223
188.1226	120
291.5722	161
299.1872	363
1051.292	999
1052.298	517

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 35.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 35.0
FORMULA: C47H55O27
RETENTIONTIME: 573.344
IONMODE: Positive
Links: MassBank CE000433; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 20
74.79496	2
98.12984	2
147.0441	18
148.0478	1
286.8467	2
286.9565	2
286.9846	6
287.0049	3
287.0556	999
287.1027	4
287.1194	5
287.2417	1
287.2695	3
287.5818	1
288.0588	140
289.0608	10
291.0862	2
291.599	2
299.1796	3
449.1103	2

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 20.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 20.0
FORMULA: C47H55O27
RETENTIONTIME: 572.199
IONMODE: Positive
Links: MassBank CE000434; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 14
74.798	9
188.1187	6
287.0555	999
288.0587	137
289.0598	13
291.6159	9
299.1899	16
449.1086	583
450.1114	124
451.1158	11
889.2428	64
890.2457	27
1051.294	16
1052.319	7

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 30.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 30.0
FORMULA: C47H55O27
RETENTIONTIME: 572.963
IONMODE: Positive
Links: MassBank CE000435; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 18
74.79469	2
98.12972	2
147.0443	10
286.8435	3
286.9417	1
286.9847	4
287.0557	999
287.1013	4
287.1258	4
287.1551	2
287.2622	3
288.0589	146
289.0608	11
291.0848	2
291.6093	2
299.1785	3
449.1088	19
450.1105	4

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 45.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 45.0
FORMULA: C47H55O27
RETENTIONTIME: 570.393
IONMODE: Positive
Links: MassBank CE000436; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 20
74.79387	2
119.0496	1
137.0236	2
147.0443	27
148.0468	2
213.0546	1
286.8428	3
286.9412	1
286.9847	5
287.0558	999
287.1024	5
287.1249	5
287.1671	1
287.2275	1
287.2629	3
288.059	149
289.0612	13
291.0872	2
291.5976	1
299.175	3

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 40.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 40.0
FORMULA: C47H55O27
RETENTIONTIME: 570.02
IONMODE: Positive
Links: MassBank CE000437; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 20
74.79298	2
147.0443	22
148.0475	2
286.8434	2
286.9413	1
286.954	2
286.9787	3
286.9955	5
287.0557	999
287.0989	4
287.1267	6
287.1533	1
287.1682	1
287.1818	1
287.2625	3
288.0589	137
289.0612	11
291.0878	3
291.6142	2
299.1712	4

NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 10.0 eV; [M]+
PRECURSORMZ: 1051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
INCHI: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
INCHIKEY: InChIKey=OPWPCWHMCUWCGG-XKYKWVHPSA-O
COLLISIONENERGY: 10.0
FORMULA: C47H55O27
RETENTIONTIME: 571.461
IONMODE: Positive
Links: MassBank CE000438; PUBCHEM CID;
Comment: PrecursorMz=1051, PrecursorType=[M]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 5
74.79689	155
291.6102	126
299.1862	299
1051.295	999
1052.305	338

NAME: isopentenyl-Adenine-[d6]; LC-ESI-ITFT; MS2; CE 27.0 eV; [M+H]+
PRECURSORMZ: 210
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCNc1c2c([nH]cn2)ncn1)C
INCHI: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N
COLLISIONENERGY: 27.0
FORMULA: C10H13N5
RETENTIONTIME: 0.3716
IONMODE: Positive
Links: MassBank CE000439;
Comment: PrecursorMz=210, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=27.0eV
Num Peaks: 6
137.0676	999
137.0711	5
138.0737	3
148.0611	287
149.0674	137
210.1612	561

NAME: Trans-Zeatin-riboside-o-glucoside-[d5]; LC-ESI-ITFT; MS2; CE 23.0 eV; [M+H]+
PRECURSORMZ: 519
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
INCHIKEY: InChIKey=MVMBTNNVZQRZQT-BPDSZQNASA-N
COLLISIONENERGY: 23.0
FORMULA: C21H31N5O10
RETENTIONTIME: 1.389
IONMODE: Positive
Links: MassBank CE000440; PUBCHEM CID;
Comment: PrecursorMz=519, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=23.0eV
Num Peaks: 79
152.595	14
153.7455	15
153.9066	14
154.0584	16
156.0145	14
167.2204	13
172.0985	14
188.3526	15
195.271	13
197.9649	15
201.9516	16
206.0186	14
207.1401	24
215.1701	14
225.1504	123
227.1756	16
238.2323	17
239.4907	12
242.7022	16
243.3334	14
248.3937	12
252.8939	13
253.1941	13
254.2474	74
254.8556	15
263.4831	13
270.6002	15
271.2406	16
280.5253	14
291.5232	22
291.5403	34
291.5478	21
291.5645	62
291.5853	26
293.7776	15
296.8734	15
299.0795	147
299.0925	69
299.0988	63
299.1131	126
299.1177	128
299.1292	19
301.554	14
342.2005	16
343.5397	20
349.1826	195
350.1862	291
351.1869	34
357.1927	39
362.8907	16
372.9212	15
375.1987	78
387.2029	999
401.4989	17
406.3427	16
413.2181	17
428.3379	14
431.2379	15
456.458	17
458.4348	22
459.2927	20
459.3788	17
466.4229	13
471.4127	18
482.3189	14
486.295	14
486.3989	22
486.8457	28
487.2644	30
487.3018	63
487.3372	13
487.4107	28
487.9273	16
501.2827	16
502.3205	15
516.3894	16
518.3732	587
518.4929	33
536.7839	19

NAME: DP7; LC-ESI-ITFT; MS2; HCD; CE 12 eV; [M+H]+
PRECURSORMZ: 1153.38762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: O(C(CO)6[H])C(OC(C([H])(O)7)(C(C(OC7(CO)[H])([H])O)([H])O)[H])([H])C(C([H])(C6([H])O)OC([H])(O1)C(C(OC(C([H])(O)2)(OC([H])(CO)C([H])(O)C(OC([H])(C3([H])O)OC(CO)([H])C([H])(O)C3([H])OC(C([H])(O)4)(OC([H])(C([H])(O)C4([H])OC(O5)([H])C(C([H])(O)C(C([H])5CO)([H])O)([H])O)CO)[H])2[H])[H])(C(C1(CO)[H])([H])O)[H])([H])O)([H])O
INCHI: InChI=1S/C42H72O36/c43-1-8-15(50)22(57)23(58)37(67-8)74-31-17(52)10(3-45)69-39(25(31)60)76-33-19(54)12(5-47)71-41(27(33)62)78-35-21(56)14(7-49)72-42(29(35)64)77-34-20(55)13(6-48)70-40(28(34)63)75-32-18(53)11(4-46)68-38(26(32)61)73-30-16(51)9(2-44)66-36(65)24(30)59/h8-65H,1-7H2/t8?,9?,10?,11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+/m1/s1
INCHIKEY: InChIKey=KDUMGDGPRAORNS-HFHHXGHYSA-N
COLLISIONENERGY: 12
FORMULA: C42H72O36
RETENTIONTIME: 0.08
IONMODE: Positive
Links: MassBank CE000441;
Comment: PrecursorMz=1153.38762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=12eV
Num Peaks: 48
127.5924	19
145.0491	116
145.8203	17
154.6973	16
163.0598	137
165.287	20
169.1278	17
207.0744	19
253.493	23
260.0969	17
289.0917	73
325.1122	999
326.1155	89
328.5362	16
332.6759	21
451.1429	39
487.1638	533
488.1692	70
505.1754	22
550.133	16
608.1469	22
619.1753	20
649.2166	642
650.2179	145
667.2241	62
726.7988	19
775.2549	26
811.2693	519
812.2699	133
829.2828	68
876.892	21
973.3211	336
974.3192	119
991.3434	34
1009.79	22
1044.963	17
1135.375	94
1136.374	47
1149.284	82
1150.266	24
1152.405	191
1153.395	134
1154.414	71
1155.346	69
1156.323	25
1157.356	368
1158.356	93
1297.287	20

NAME: Methionine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3810.94
IONMODE: Positive
Links: MassBank CE000442; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 15
56.04957	5
102.0548	9
104.0528	276
133.0219	5
133.0242	6
133.0253	7
133.0264	6
133.0276	6
133.0318	999
133.0358	5
133.037	7
133.0379	5
133.0393	6
133.0428	4
150.0583	88

NAME: Methionine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3841.5
IONMODE: Positive
Links: MassBank CE000443; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 15
56.04954	4
102.0547	6
104.0528	244
133.023	4
133.0241	5
133.0254	7
133.0265	6
133.0318	999
133.0358	6
133.037	8
133.0378	5
133.0404	5
133.0428	5
299.2552	5
299.2624	5

NAME: Methionine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3778.47
IONMODE: Positive
Links: MassBank CE000444; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 17
104.0528	97
133.0319	457
150.045	5
150.0476	4
150.049	5
150.0505	7
150.0517	5
150.0531	7
150.0582	999
150.0631	6
150.0643	7
150.0657	7
150.0668	4
150.0685	6
150.0698	4
150.0727	4
299.2436	6

NAME: Methionine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3866.77
IONMODE: Positive
Links: MassBank CE000445; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 9
56.04956	77
61.01082	21
87.02626	20
102.0548	121
104.0527	281
133.0318	999
150.0582	296
299.2112	21
299.2379	25

NAME: Methionine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3831.95
IONMODE: Positive
Links: MassBank CE000446; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 12
102.0547	6
104.0528	250
133.023	6
133.0241	5
133.0266	9
133.0318	999
133.0358	5
133.0368	5
133.0381	7
133.0392	5
150.0582	77
299.243	5

NAME: Methionine; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 55.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3907.9
IONMODE: Positive
Links: MassBank CE000447; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 6
56.0495	147
102.0548	404
104.0527	424
133.0317	999
299.2234	237
299.2405	132

NAME: Methionine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3862.86
IONMODE: Positive
Links: MassBank CE000448; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 8
56.04957	45
87.02624	24
102.0548	95
104.0527	314
133.0318	999
150.0582	521
299.2269	20
299.235	35

NAME: Methionine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3886.36
IONMODE: Positive
Links: MassBank CE000449; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 8
56.04954	123
61.01083	46
102.0549	281
104.0527	414
133.0318	999
150.0265	45
150.0583	125
299.2415	109

NAME: Methionine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3876.56
IONMODE: Positive
Links: MassBank CE000450; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 6
56.04957	105
102.0549	184
104.0527	346
133.0317	999
150.0581	194
299.2288	51

NAME: Methionine; LC-ESI-ITFT; MS2; CE 50.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 50.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3898.11
IONMODE: Positive
Links: MassBank CE000451; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50.0eV
Num Peaks: 7
56.04954	133
61.01079	104
102.0547	274
104.0527	472
133.0317	999
150.0583	106
299.2473	126

NAME: Methionine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 150.05833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CSCCC(C(=O)O)N
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
INCHIKEY: InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C5H11NO2S
RETENTIONTIME: 3791.84
IONMODE: Positive
Links: MassBank CE000452; PUBCHEM CID;
Comment: PrecursorMz=150.05833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 15
104.0528	90
133.0319	417
150.0382	5
150.0464	4
150.049	4
150.0504	5
150.052	7
150.0549	10
150.0583	999
150.0632	6
150.0657	5
150.0672	6
150.0699	5
150.0741	4
299.2423	7

NAME: Trans-Zeatin-o-glucoside; LC-ESI-ITFT; MS2; CE 28.0 eV; [M+H]+
PRECURSORMZ: 382.17212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI: InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16+/m1/s1
INCHIKEY: InChIKey=UUPDCCPAOMDMPT-GIHYWFGSSA-N
COLLISIONENERGY: 28.0
FORMULA: C16H23N5O6
RETENTIONTIME: 2.4041
IONMODE: Positive
Links: MassBank CE000471; PUBCHEM CID;
Comment: PrecursorMz=382.17212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=28.0eV
Num Peaks: 18
119.0348	3
136.0614	151
148.0613	38
185.0817	73
202.1082	359
220.071	4
220.1089	4
220.1184	999
220.1259	5
220.1661	4
280.1036	4
298.114	11
299.0829	5
364.1608	44
380.1259	6
382.1428	4
382.171	236
383.1744	93

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C3H7NO3
RETENTIONTIME: 46.9656
IONMODE: Positive
Links: MassBank CE000490; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 15
60.04464	37
88.0394	33
106.043	5
106.0439	5
106.0463	10
106.0472	7
106.05	999
106.0529	7
106.0539	5
106.0545	7
106.0554	6
106.0562	6
106.0578	5
299.1875	4
299.2099	6

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C3H7NO3
RETENTIONTIME: 69.906
IONMODE: Positive
Links: MassBank CE000491; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 4
60.04465	686
88.03946	777
106.05	999
299.1915	62

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 75.0
FORMULA: C3H7NO3
RETENTIONTIME: 179.048
IONMODE: Positive
Links: MassBank CE000492; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75.0eV
Num Peaks: 2
60.04466	999
88.03938	603

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C3H7NO3
RETENTIONTIME: 56.536
IONMODE: Positive
Links: MassBank CE000493; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 5
60.04463	447
88.03944	684
106.05	999
299.1944	43
299.2043	49

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C3H7NO3
RETENTIONTIME: 96.6456
IONMODE: Positive
Links: MassBank CE000494; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 4
60.04466	756
88.03948	999
299.1866	81
299.1993	77

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C3H7NO3
RETENTIONTIME: 106.408
IONMODE: Positive
Links: MassBank CE000495; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 5
60.04463	374
88.03946	643
106.05	999
299.1893	113
299.1981	141

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 50.0
FORMULA: C3H7NO3
RETENTIONTIME: 127.997
IONMODE: Positive
Links: MassBank CE000496; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50.0eV
Num Peaks: 5
60.04464	819
88.03941	999
106.0499	770
299.1793	258
299.199	200

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 65.0
FORMULA: C3H7NO3
RETENTIONTIME: 161.377
IONMODE: Positive
Links: MassBank CE000497; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=65.0eV
Num Peaks: 3
60.04465	999
88.03934	676
299.1842	644

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 60.0
FORMULA: C3H7NO3
RETENTIONTIME: 149.597
IONMODE: Positive
Links: MassBank CE000498; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60.0eV
Num Peaks: 4
60.04469	999
88.0395	949
106.0499	360
299.1793	614

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C3H7NO3
RETENTIONTIME: 20.1761
IONMODE: Positive
Links: MassBank CE000499; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 14
60.04463	37
88.03941	39
106.0422	6
106.0439	5
106.0447	5
106.0455	6
106.0464	6
106.0472	9
106.05	999
106.0537	10
106.0546	5
106.0554	5
106.057	5
299.2046	7

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C3H7NO3
RETENTIONTIME: 77.5462
IONMODE: Positive
Links: MassBank CE000500; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 6
60.04466	551
88.03798	42
88.03945	607
106.05	999
299.1786	38
299.191	44

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 55.0
FORMULA: C3H7NO3
RETENTIONTIME: 139.777
IONMODE: Positive
Links: MassBank CE000501; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 4
60.04471	941
88.03949	999
106.05	474
299.1943	226

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C3H7NO3
RETENTIONTIME: 120.147
IONMODE: Positive
Links: MassBank CE000502; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 4
60.04466	928
88.03944	789
106.05	999
299.1876	157

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 70.0
FORMULA: C3H7NO3
RETENTIONTIME: 171.187
IONMODE: Positive
Links: MassBank CE000503; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70.0eV
Num Peaks: 3
60.04464	999
88.03947	719
299.1805	953

NAME: Serine; LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M+H]+
PRECURSORMZ: 106.04987
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C3H7NO3
RETENTIONTIME: 33.5757
IONMODE: Positive
Links: MassBank CE000504; PUBCHEM CID;
Comment: PrecursorMz=106.04987, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 8
60.04465	45
88.03944	46
106.0464	6
106.0471	8
106.05	999
106.0546	7
106.057	6
299.218	9

NAME: Trans-Zeatin-7-glucoside-[d5]; LC-ESI-ITFT; MS2; CE 14.0 eV; [M+H]+
PRECURSORMZ: 387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]OC([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])N([H])c(n3)c(c(nc([H])3)2)n(c([H])n2)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])1
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=HTDHRCLVWUEXIS-HNVSNYHQSA-N
COLLISIONENERGY: 14.0
FORMULA: C16H23N5O6
RETENTIONTIME: 4.319
IONMODE: Positive
Links: MassBank CE000523; PUBCHEM CID;
Comment: PrecursorMz=387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=14.0eV
Num Peaks: 26
136.0615	10
137.0678	46
148.0615	5
188.1007	9
189.107	8
207.1399	58
224.1443	5
225.101	4
225.1392	4
225.1424	7
225.1502	999
225.1603	5
225.1988	5
291.528	4
297.2786	5
299.1112	8
299.1237	3
386.2954	27
387.1838	6
387.2028	333
387.2325	7
387.2462	6
387.2706	4
387.2881	9
387.2975	12
387.3656	4

NAME: Trans-Zeatin-riboside; LC-ESI-ITFT; MS2; CE 24.0 eV; [M+H]+
PRECURSORMZ: 352.16155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-HNNGNKQASA-N
COLLISIONENERGY: 24.0
FORMULA: C15H21N5O5
RETENTIONTIME: 2.4961
IONMODE: Positive
Links: MassBank CE000542; PUBCHEM CID;
Comment: PrecursorMz=352.16155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=24.0eV
Num Peaks: 85
96.53732	77
96.57993	81
97.35178	71
98.355	68
99.2106	74
100.1329	75
102.8368	73
106.9116	73
107.4902	86
109.6374	88
109.7129	205
110.5505	87
112.533	70
114.5292	83
115.0531	74
118.1017	75
122.3367	69
127.2996	88
130.0493	84
131.1069	78
131.1546	74
136.9106	71
138.6502	75
139.601	68
145.8855	72
146.1087	79
152.2563	89
153.1465	87
153.3565	86
154.2383	91
155.5053	82
164.4351	87
165.7152	97
167.6886	86
168.525	77
169.4219	78
182.9537	78
187.6975	77
188.0187	196
189.2989	73
196.6468	83
202.6147	76
204.5831	78
209.6729	69
213.2555	93
214.3187	89
214.8176	73
218.0709	80
220.1189	791
227.1798	83
227.9526	85
236.9863	77
237.1422	77
242.4714	82
245.4451	75
253.4337	77
254.4249	79
260.9686	84
262.2081	73
281.342	69
291.5642	232
291.5742	217
298.2106	95
299.0793	192
299.1051	999
299.1218	94
299.1306	151
301.6587	75
306.8649	82
315.6058	67
318.3507	79
320.5912	75
322.6754	87
330.8411	81
333.0377	79
339.2083	90
340.7316	81
353.738	69
361.1808	97
365.9631	79
367.4265	74
383.7701	81
396.2187	76
397.1646	82
397.7828	87

NAME: Gentiobiose; LC-ESI-ITFT; MS2; CE 20 eV; [M+Na]+
PRECURSORMZ: 365.10544
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIKEY: InChIKey=DLRVVLDZNNYCBX-LIZSDCNHSA-N
COLLISIONENERGY: 20
FORMULA: C12H22O11
RETENTIONTIME: 13.58
IONMODE: Positive
Links: MassBank CE000543; PUBCHEM CID;
Comment: PrecursorMz=365.10544, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-ITFT, CE=20eV
Num Peaks: 8
185.0412	9
203.0526	28
245.0632	115
275.074	281
305.0841	999
335.0942	11
347.0949	31
365.1051	126

NAME: Valine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C5H11NO2
RETENTIONTIME: 509.867
IONMODE: Positive
Links: MassBank CE000562; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 1
72.08083	999

NAME: Valine; LC-ESI-ITFT; MS2; CE 90.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 90.0
FORMULA: C5H11NO2
RETENTIONTIME: 675.299
IONMODE: Positive
Links: MassBank CE000563; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90.0eV
Num Peaks: 2
72.08083	999
118.065	567

NAME: Valine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C5H11NO2
RETENTIONTIME: 540.438
IONMODE: Positive
Links: MassBank CE000564; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 1
72.08088	999

NAME: Valine; LC-ESI-ITFT; MS2; CE 75.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 75.0
FORMULA: C5H11NO2
RETENTIONTIME: 647.849
IONMODE: Positive
Links: MassBank CE000565; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75.0eV
Num Peaks: 3
72.08088	999
118.0649	727
299.2252	507

NAME: Valine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C5H11NO2
RETENTIONTIME: 786.518
IONMODE: Positive
Links: MassBank CE000566; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 1
72.08088	999

NAME: Valine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C5H11NO2
RETENTIONTIME: 567.46
IONMODE: Positive
Links: MassBank CE000567; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 4
72.08089	999
118.065	520
118.0861	368
299.2401	351

NAME: Valine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C5H11NO2
RETENTIONTIME: 575.3
IONMODE: Positive
Links: MassBank CE000568; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 2
72.08083	999
118.0649	595

NAME: Valine; LC-ESI-ITFT; MS2; CE 50.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 50.0
FORMULA: C5H11NO2
RETENTIONTIME: 602.749
IONMODE: Positive
Links: MassBank CE000569; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50.0eV
Num Peaks: 2
72.08088	999
118.065	526

NAME: Valine; LC-ESI-ITFT; MS2; CE 65.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 65.0
FORMULA: C5H11NO2
RETENTIONTIME: 624.31
IONMODE: Positive
Links: MassBank CE000570; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=65.0eV
Num Peaks: 2
72.0809	999
118.0649	810

NAME: Valine; LC-ESI-ITFT; MS2; CE 60.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 60.0
FORMULA: C5H11NO2
RETENTIONTIME: 616.48
IONMODE: Positive
Links: MassBank CE000571; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60.0eV
Num Peaks: 3
72.08089	999
118.065	735
299.2359	380

NAME: Valine; LC-ESI-ITFT; MS2; CE 80.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 80.0
FORMULA: C5H11NO2
RETENTIONTIME: 655.689
IONMODE: Positive
Links: MassBank CE000572; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80.0eV
Num Peaks: 3
72.08089	999
118.065	723
299.2173	753

NAME: Valine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C5H11NO2
RETENTIONTIME: 481.188
IONMODE: Positive
Links: MassBank CE000573; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 4
72.08079	255
118.0649	208
118.0747	56
118.0861	999

NAME: Valine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C5H11NO2
RETENTIONTIME: 546.178
IONMODE: Positive
Links: MassBank CE000574; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 2
72.08086	999
299.2469	189

NAME: Valine; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 55.0
FORMULA: C5H11NO2
RETENTIONTIME: 614.519
IONMODE: Positive
Links: MassBank CE000575; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 3
72.08089	999
118.065	777
299.2331	393

NAME: Valine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C5H11NO2
RETENTIONTIME: 590.989
IONMODE: Positive
Links: MassBank CE000576; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 2
72.08086	999
118.0649	580

NAME: Valine; LC-ESI-ITFT; MS2; CE 85.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 85.0
FORMULA: C5H11NO2
RETENTIONTIME: 669.419
IONMODE: Positive
Links: MassBank CE000577; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=85.0eV
Num Peaks: 2
72.08091	999
118.0649	833

NAME: Valine; LC-ESI-ITFT; MS2; CE 70.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 70.0
FORMULA: C5H11NO2
RETENTIONTIME: 636.079
IONMODE: Positive
Links: MassBank CE000578; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70.0eV
Num Peaks: 2
72.08081	999
118.0648	791

NAME: Valine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 118.08626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)C(C(=O)O)N
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C5H11NO2
RETENTIONTIME: 490.748
IONMODE: Positive
Links: MassBank CE000579; PUBCHEM CID;
Comment: PrecursorMz=118.08626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 4
72.08083	238
118.065	195
118.0747	70
118.0861	999

NAME: Trans-Zeatin; LC-ESI-ITFT; MS2; CE 47.0 eV; [M+H]+
PRECURSORMZ: 220.11929
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N
COLLISIONENERGY: 47.0
FORMULA: C10H13N5O
RETENTIONTIME: 2.49
IONMODE: Positive
Links: MassBank CE000580; PUBCHEM CID;
Comment: PrecursorMz=220.11929, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=47.0eV
Num Peaks: 19
135.9922	3
136.0383	5
136.0613	933
136.0647	6
136.0844	5
136.1304	4
148.0612	265
159.066	4
175.0974	10
185.0817	177
201.9833	3
202.0663	5
202.1026	8
202.1081	999
202.1145	7
202.15	5
202.2332	3
220.1185	225
299.0956	5

NAME: isopentenyl-Adenine-7-glucoside-[d6]; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 372
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])1n(c([H])3)c(c2n3)c(nc([H])n2)N([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=ORUWKZNXHJIZKV-HDNYONAXSA-N
COLLISIONENERGY: 30.0
FORMULA: C16H23N5O5
RETENTIONTIME: 21.3566
IONMODE: Positive
Links: MassBank CE000594; PUBCHEM CID;
Comment: PrecursorMz=372, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 34
109.7119	8
110.3626	3
112.4171	3
121.3366	3
124.7364	4
125.3119	3
132.1713	4
161.8725	3
173.0223	3
175.1345	3
188.0586	7
197.6263	4
210.1617	12
211.9238	3
224.6331	3
282.2506	7
283.1134	3
283.2627	999
283.3324	3
283.4702	3
287.2483	3
291.5611	7
291.5679	11
291.5826	5
299.0782	4
299.112	34
305.9486	3
339.2137	4
339.2651	356
339.3719	3
340.2686	36
343.5386	3
353.6375	3
441.3737	4

NAME: Cystine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7912.72
IONMODE: Positive
Links: MassBank CE000595; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 10
120.0112	47
122.0269	64
151.9834	999
153.999	399
177.9993	447
195.0257	352
205.9943	14
223.0206	20
224.0047	52
299.2645	17

NAME: Cystine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7850.26
IONMODE: Positive
Links: MassBank CE000596; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 9
74.0238	28
120.0112	110
122.027	80
151.9834	278
153.9989	32
177.9991	40
195.0255	41
241.0314	999
299.2795	34

NAME: Cystine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7794.52
IONMODE: Positive
Links: MassBank CE000597; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 15
151.9834	37
153.999	18
177.9993	12
195.0258	17
241.0079	5
241.0107	5
241.0166	5
241.0191	7
241.0315	999
241.0417	7
241.0452	4
241.0478	5
241.0501	5
241.0531	4
299.2879	6

NAME: Cystine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7881.63
IONMODE: Positive
Links: MassBank CE000598; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 7
74.006	55
74.02377	138
120.0113	999
122.0269	361
151.9834	762
177.9994	71
241.0314	358

NAME: Cystine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7848.32
IONMODE: Positive
Links: MassBank CE000599; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 7
120.0112	18
122.0269	37
151.9834	105
153.999	15
177.9991	15
195.0258	20
241.0314	999

NAME: Cystine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7862.02
IONMODE: Positive
Links: MassBank CE000600; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 8
74.02376	109
120.0113	537
122.027	277
151.9834	857
177.9992	98
195.0257	83
241.0314	999
299.2769	69

NAME: Cystine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7895.33
IONMODE: Positive
Links: MassBank CE000601; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 6
74.006	57
74.0238	66
120.0113	999
122.0269	121
151.9834	199
299.2726	40

NAME: Cystine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7885.53
IONMODE: Positive
Links: MassBank CE000602; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 7
74.00598	69
74.02377	85
120.0113	999
122.027	218
151.9834	438
241.0314	69
299.2827	66

NAME: Cystine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 241.03113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
INCHI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=LEVWYRKDKASIDU-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C6H12N2O4S2
RETENTIONTIME: 7811.71
IONMODE: Positive
Links: MassBank CE000603; PUBCHEM CID;
Comment: PrecursorMz=241.03113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 12
120.0113	46
122.0269	58
136.9724	14
151.9834	999
153.999	416
177.9992	385
195.0258	347
205.9942	14
223.0205	24
224.0047	52
241.0313	576
299.2883	17

NAME: isopentenyl-Adenine-9-glucoside-[d6]; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 372
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])1n(c([H])3)c(n2)c(n3)c(nc([H])2)N([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=XEHLLUQVSRLWMH-HDNYONAXSA-N
COLLISIONENERGY: 15.0
FORMULA: C16H23N5O5
RETENTIONTIME: 1.319
IONMODE: Positive
Links: MassBank CE000604; PUBCHEM CID;
Comment: PrecursorMz=372, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 18
137.0677	54
148.0614	13
209.1554	5
210.1617	338
282.2506	10
283.1934	3
283.2516	4
283.2628	999
283.275	3
283.3318	4
299.1229	3
299.1327	6
311.1665	7
339.2653	190
340.2687	21
371.2767	4
372.2144	5
372.3467	81

NAME: DP5; LC-ESI-ITFT; MS2; HCD; CE 45 eV; [M+Na]+
PRECURSORMZ: 851.26391
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]C(O4)(C([H])(O)C([H])(OC(C([H])(O)5)([H])OC(C([H])(O)C5([H])O)([H])CO)C([H])(O)C4([H])CO)OC(C([H])(O)3)(C([H])(O)C([H])(OC3([H])CO)OC(C([H])(O)1)(C(C(OC(C([H])(O)2)([H])C([H])(O)C(OC2([H])O)([H])CO)([H])OC1([H])CO)([H])O)[H])[H]
INCHI: InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6?,7?,8?,9?,10?,11-,12-,13-,14-,15-,16-,17?,18?,19?,20?,21?,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1
INCHIKEY: InChIKey=UUQINGLDFWYORW-WYJXGQBFSA-N
COLLISIONENERGY: 45
FORMULA: C30H52O26
RETENTIONTIME: 4.06
IONMODE: Positive
Links: MassBank CE000606;
Comment: PrecursorMz=851.26391, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-ITFT, CE=45eV
Num Peaks: 133
103.7875	39
106.3434	37
109.7105	51
109.8788	49
110.83	47
115.9137	46
130.442	45
131.5439	48
147.641	43
152.7714	37
162.3241	41
170.8134	43
177.0399	41
179.5647	51
187.8788	47
201.175	41
203.0514	56
229.8319	39
305.0844	55
347.0932	285
347.7818	52
365.1054	397
366.1159	53
407.1168	53
437.1214	57
467.1354	78
479.4022	37
506.3703	42
509.1461	635
510.1476	106
527.1567	731
528.1589	125
569.1783	77
574.1077	45
583.1753	62
599.1764	91
628.8019	46
629.1836	84
630.2054	69
653.1859	88
671.1995	793
672.2023	258
673.2017	54
689.2101	827
690.213	232
731.2148	91
761.2292	116
762.234	84
791.2355	139
815.2419	62
833.2519	954
834.2553	295
842.2504	57
851.2631	999
852.2683	294
853.2669	75
893.2702	133
918.9722	47
923.2868	294
923.7797	74
924.2778	97
953.2915	108
974.3121	47
977.3226	57
995.304	833
996.3047	367
997.2938	89
1004.306	138
1004.804	137
1011.303	52
1013.313	783
1014.315	337
1015.325	100
1037.238	50
1055.331	71
1085.337	437
1085.838	165
1086.332	193
1086.841	65
1115.365	81
1157.358	681
1158.361	317
1159.356	135
1175.369	751
1176.371	362
1177.362	143
1217.377	119
1218.367	78
1247.367	135
1248.366	84
1277.409	108
1319.407	606
1320.412	342
1321.413	104
1337.424	674
1338.426	438
1339.412	78
1379.45	68
1409.416	98
1410.436	69
1439.491	80
1481.468	392
1482.47	241
1483.467	64
1499.469	521
1500.492	288
1501.475	157
1541.468	108
1571.52	92
1573.493	58
1643.502	219
1644.491	128
1645.539	79
1661.515	353
1662.537	201
1663.543	68
1733.553	101
1734.523	77
1805.553	156
1806.595	67
1823.599	228
1824.567	229
1825.606	110
1865.561	49
1895.599	53
1896.515	74
1925.598	56
1967.605	83
1968.637	73
1969.635	56
1985.631	290
1986.622	211
1987.671	140

NAME: Cis-Zeatin-9-glucoside; LC-ESI-ITFT; MS2; CE 17.0 eV; [M+H]+
PRECURSORMZ: 382.17212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])1n(c([H])3)c(n2)c(n3)c(nc([H])2)N([H])C([H])([H])C([H])=C(C)C([H])([H])O
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=VYRAJOITMBSQSE-MTQUCLQASA-N
COLLISIONENERGY: 17.0
FORMULA: C16H23N5O6
RETENTIONTIME: 5.6717
IONMODE: Positive
Links: MassBank CE000607;
Comment: PrecursorMz=382.17212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=17.0eV
Num Peaks: 19
136.0615	77
185.0818	19
202.1085	27
220.0715	5
220.1069	3
220.1091	4
220.1186	999
220.1263	6
220.1288	3
220.1661	5
298.1143	8
299.116	5
380.1257	4
382.1424	6
382.1712	187
382.256	4
382.3	56
382.4034	3
382.4396	11

NAME: Isopentenyl-Adenosine; LC-ESI-ITFT; MS2; CE 13.0 eV; [M+H]+
PRECURSORMZ: 336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
INCHI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=USVMJSALORZVDV-SDBHATRESA-N
COLLISIONENERGY: 13.0
FORMULA: C15H21N5O4
RETENTIONTIME: 5.725
IONMODE: Positive
Links: MassBank CE000608; PUBCHEM CID;
Comment: PrecursorMz=336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=13.0eV
Num Peaks: 97
91.80577	4
92.46918	4
92.98016	4
94.31097	4
96.05044	5
96.55491	4
97.01403	4
97.28223	4
99.3777	4
103.7928	4
104.4544	4
105.8506	4
107.6163	4
107.6174	4
107.7367	4
107.9878	5
108.1336	4
109.0436	4
109.5906	4
109.7122	10
112.5892	4
113.3389	4
113.9032	4
114.539	4
116.3531	5
116.449	5
123.487	4
123.6086	4
126.5725	4
130.9668	3
136.0613	87
137.2874	4
137.3439	4
138.6601	3
139.6317	4
140.3125	4
141.4776	4
146.3483	4
147.4276	4
148.0615	15
150.9484	4
152.4481	4
157.1939	4
157.9488	4
160.7352	5
161.871	4
162.9818	4
168.8663	4
175.2946	4
182.6194	4
183.5654	4
185.2652	4
188.0813	9
188.4761	4
192.1901	5
200.2571	4
204.0815	5
204.124	999
204.1657	7
213.4023	4
224.8655	4
230.4516	4
231.7749	4
237.432	4
237.6889	3
239.3131	4
240.3466	3
251.2135	4
254.3681	4
261.555	4
265.0145	4
265.1	5
289.3309	4
291.5984	12
291.6111	11
291.6214	5
291.6295	8
291.6389	4
293.4362	4
297.0284	4
299.1153	55
299.1531	5
302.7372	5
303.8636	4
310.7685	4
315.7881	4
321.0081	4
336.166	125
336.185	15
336.2155	5
336.2574	38
336.3691	5
339.1963	4
343.5536	5
370.4541	5
376.763	3
385.448	4

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C6H13NO2
RETENTIONTIME: 39.9171
IONMODE: Positive
Links: MassBank CE000609; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 2
86.09656	606
132.1025	999

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C6H13NO2
RETENTIONTIME: 66.3169
IONMODE: Positive
Links: MassBank CE000610; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 2
86.09654	873
132.1025	999

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C6H13NO2
RETENTIONTIME: 54.8665
IONMODE: Positive
Links: MassBank CE000611; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 2
86.09659	999
132.1026	993

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C6H13NO2
RETENTIONTIME: 169.997
IONMODE: Positive
Links: MassBank CE000612; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 2
86.09655	999
132.1025	597

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C6H13NO2
RETENTIONTIME: 171.667
IONMODE: Positive
Links: MassBank CE000613; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 5
86.09267	6
86.09653	999
86.09873	7
86.09989	7
132.1026	90

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 50.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 50.0
FORMULA: C6H13NO2
RETENTIONTIME: 136.148
IONMODE: Positive
Links: MassBank CE000614; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50.0eV
Num Peaks: 3
69.07032	67
86.0966	999
132.1024	17

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 60.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 60.0
FORMULA: C6H13NO2
RETENTIONTIME: 148.099
IONMODE: Positive
Links: MassBank CE000615; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60.0eV
Num Peaks: 2
69.07023	82
86.09652	999

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C6H13NO2
RETENTIONTIME: 24.937
IONMODE: Positive
Links: MassBank CE000616; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 20
86.09528	4
86.09666	184
132.0365	4
132.0803	8
132.0927	5
132.0937	4
132.0949	6
132.096	6
132.0972	7
132.0984	6
132.1025	999
132.1063	5
132.1075	7
132.1086	6
132.1098	6
132.1109	5
132.1121	5
132.1132	4
132.1144	4
132.1241	7

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C6H13NO2
RETENTIONTIME: 160.017
IONMODE: Positive
Links: MassBank CE000617; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 2
86.09653	999
132.1025	592

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 55.0
FORMULA: C6H13NO2
RETENTIONTIME: 141.279
IONMODE: Positive
Links: MassBank CE000618; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 2
69.07027	77
86.09656	999

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C6H13NO2
RETENTIONTIME: 180.007
IONMODE: Positive
Links: MassBank CE000619; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 12
69.07037	5
86.09226	5
86.0927	6
86.09345	5
86.09448	8
86.09654	999
86.09807	7
86.0993	6
86.09992	6
86.10112	5
86.13129	6
132.1026	70

NAME: Isoleucine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCC(C)C(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C6H13NO2
RETENTIONTIME: 34.9065
IONMODE: Positive
Links: MassBank CE000620; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 18
86.09661	181
132.0903	4
132.0915	4
132.0926	5
132.0937	5
132.095	7
132.096	5
132.0972	8
132.0984	8
132.1024	999
132.1062	5
132.1075	7
132.1087	8
132.1097	5
132.111	6
132.1121	5
132.1132	4
132.1156	4

NAME: Trans-Zeatin-riboside-[d5]; LC-ESI-ITFT; MS2; CE 13.0 eV; [M+H]+
PRECURSORMZ: 357
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-HNNGNKQASA-N
COLLISIONENERGY: 13.0
FORMULA: C15H21N5O5
RETENTIONTIME: 10.679
IONMODE: Positive
Links: MassBank CE000621; PUBCHEM CID;
Comment: PrecursorMz=357, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=13.0eV
Num Peaks: 76
95.77209	3
99.06718	4
104.5312	3
107.5516	3
109.7118	7
117.2506	3
117.7878	3
120.2905	4
120.7882	3
124.3406	3
128.1807	3
136.0615	8
137.0677	24
140.7345	3
140.7943	4
145.1346	3
147.8934	3
148.0613	5
156.27	4
157.1096	4
158.0296	4
166.9885	3
168.1736	3
180.7237	3
182.274	3
183.5333	4
188.0784	8
188.1005	6
195.6716	3
198.9196	3
199.281	3
199.6836	3
202.2373	3
202.9833	3
206.1542	4
207.1399	36
215.3547	4
225.1022	4
225.1502	999
225.1989	5
225.2971	5
228.3888	3
231.8869	3
246.7739	3
248.1462	4
259.7891	3
275.0736	4
286.8052	3
291.5685	7
291.5781	9
291.5914	7
291.6008	7
295.9997	4
299.0789	4
299.1059	7
299.1197	42
299.1312	8
299.1606	5
318.8023	3
323.8006	3
341.4071	3
350.9343	3
353.2566	3
353.5098	3
356.2848	116
356.3848	4
357.1467	35
357.1926	214
357.2228	4
357.2395	20
357.2604	70
357.273	18
357.2876	50
357.3115	7
366.1713	4
372.5027	3

NAME: Proline; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C5H9NO2
RETENTIONTIME: 72.2175
IONMODE: Positive
Links: MassBank CE000622; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 15
70.06519	22
116.0622	4
116.0632	5
116.064	5
116.065	6
116.066	6
116.0669	7
116.0703	999
116.0733	4
116.0745	8
116.0753	6
116.0763	6
116.0772	4
116.0783	5
116.0792	5

NAME: Proline; LC-ESI-ITFT; MS2; CE 90.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 90.0
FORMULA: C5H9NO2
RETENTIONTIME: 265.859
IONMODE: Positive
Links: MassBank CE000623; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=90.0eV
Num Peaks: 2
70.06519	999
116.0704	86

NAME: Proline; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C5H9NO2
RETENTIONTIME: 91.3175
IONMODE: Positive
Links: MassBank CE000624; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 2
70.06516	342
116.0704	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 75.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 75.0
FORMULA: C5H9NO2
RETENTIONTIME: 238.42
IONMODE: Positive
Links: MassBank CE000625; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=75.0eV
Num Peaks: 2
70.06516	999
116.0705	339

NAME: Proline; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C5H9NO2
RETENTIONTIME: 79.8575
IONMODE: Positive
Links: MassBank CE000626; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 2
70.06518	343
116.0705	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C5H9NO2
RETENTIONTIME: 167.869
IONMODE: Positive
Links: MassBank CE000627; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 2
70.06523	164
116.0705	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C5H9NO2
RETENTIONTIME: 171.79
IONMODE: Positive
Links: MassBank CE000628; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 2
70.06522	261
116.0705	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 50.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 50.0
FORMULA: C5H9NO2
RETENTIONTIME: 195.299
IONMODE: Positive
Links: MassBank CE000629; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50.0eV
Num Peaks: 2
70.06522	452
116.0705	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 65.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 65.0
FORMULA: C5H9NO2
RETENTIONTIME: 220.769
IONMODE: Positive
Links: MassBank CE000630; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=65.0eV
Num Peaks: 2
70.06518	999
116.0705	798

NAME: Proline; LC-ESI-ITFT; MS2; CE 60.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 60.0
FORMULA: C5H9NO2
RETENTIONTIME: 216.85
IONMODE: Positive
Links: MassBank CE000631; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60.0eV
Num Peaks: 2
70.06521	911
116.0706	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 80.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 80.0
FORMULA: C5H9NO2
RETENTIONTIME: 250.179
IONMODE: Positive
Links: MassBank CE000632; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80.0eV
Num Peaks: 2
70.06519	999
116.0705	200

NAME: Proline; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C5H9NO2
RETENTIONTIME: 43.5575
IONMODE: Positive
Links: MassBank CE000633; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 10
70.06525	23
116.0625	5
116.0644	5
116.0666	5
116.0672	6
116.0704	999
116.073	4
116.0747	5
116.0757	5
116.0775	5

NAME: Proline; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C5H9NO2
RETENTIONTIME: 100.868
IONMODE: Positive
Links: MassBank CE000634; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 2
70.0652	342
116.0705	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 55.0
FORMULA: C5H9NO2
RETENTIONTIME: 199.219
IONMODE: Positive
Links: MassBank CE000635; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 2
70.0652	602
116.0705	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C5H9NO2
RETENTIONTIME: 181.57
IONMODE: Positive
Links: MassBank CE000636; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 2
70.06519	343
116.0705	999

NAME: Proline; LC-ESI-ITFT; MS2; CE 85.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 85.0
FORMULA: C5H9NO2
RETENTIONTIME: 256.059
IONMODE: Positive
Links: MassBank CE000637; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=85.0eV
Num Peaks: 2
70.06521	999
116.0705	132

NAME: Proline; LC-ESI-ITFT; MS2; CE 70.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 70.0
FORMULA: C5H9NO2
RETENTIONTIME: 232.539
IONMODE: Positive
Links: MassBank CE000638; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=70.0eV
Num Peaks: 2
70.06521	999
116.0705	553

NAME: Proline; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 116.07061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C1CC(NC1)C(=O)O
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C5H9NO2
RETENTIONTIME: 60.7577
IONMODE: Positive
Links: MassBank CE000639; PUBCHEM CID;
Comment: PrecursorMz=116.07061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 13
70.0652	22
116.0623	4
116.0641	5
116.065	6
116.066	6
116.0667	5
116.0704	999
116.0736	5
116.0743	5
116.0754	5
116.0764	6
116.0773	5
116.0792	4

NAME: Trehalose; LC-ESI-ITFT; MS2; CE 20 eV; [M+Na]+
PRECURSORMZ: 365.10544
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIKEY: InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N
COLLISIONENERGY: 20
FORMULA: C12H22O11
RETENTIONTIME: 2.32
IONMODE: Positive
Links: MassBank CE000640; PUBCHEM CID;
Comment: PrecursorMz=365.10544, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-ITFT, CE=20eV
Num Peaks: 5
109.7094	4
131.0859	4
185.042	22
203.0527	999
365.1053	20

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C5H9NO4
RETENTIONTIME: 3484
IONMODE: Positive
Links: MassBank CE000651; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 17
74.81622	45
84.0443	55
102.0549	76
130.0499	381
130.0862	75
131.0896	38
147.1127	141
148.0429	40
148.0604	999
148.1162	105
173.8851	25
191.0955	25
208.0163	25
227.8122	24
291.594	42
299.253	39
299.2614	83

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C5H9NO4
RETENTIONTIME: 3499.67
IONMODE: Positive
Links: MassBank CE000652; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 16
84.04442	264
96.2963	36
102.0548	151
117.8203	46
128.4829	41
130.0499	999
130.086	233
131.0894	146
147.1125	178
148.0425	140
148.0604	958
148.1161	77
291.5786	51
299.2476	68
299.256	83
299.2625	78

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C5H9NO4
RETENTIONTIME: 3739.85
IONMODE: Positive
Links: MassBank CE000653; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 22
84.04453	22
102.0007	15
102.055	133
112.0182	4
120.0114	28
120.0521	6
129.1023	16
130.05	999
130.0863	300
130.1056	8
131.0337	5
131.0896	122
147.1127	6
148.0427	41
148.0604	74
148.1167	4
237.067	5
291.6081	5
291.6212	5
299.2067	5
299.2176	15
299.2323	8

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C5H9NO4
RETENTIONTIME: 3519.26
IONMODE: Positive
Links: MassBank CE000654; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 17
84.04433	806
84.0808	96
85.08409	51
93.85336	24
102.0547	252
108.0979	23
130.0498	999
130.0862	363
131.0895	162
141.9205	23
147.1125	74
148.0426	207
148.0602	417
148.116	43
185.408	24
291.6052	24
299.2561	95

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C5H9NO4
RETENTIONTIME: 3529.05
IONMODE: Positive
Links: MassBank CE000655; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 20
79.12092	26
84.04436	999
84.08076	169
85.08399	77
89.71193	23
92.3192	23
102.0007	26
102.0548	282
130.0498	762
130.0861	319
131.0896	137
147.1127	46
148.0425	197
148.0603	177
159.8585	24
188.1979	28
194.0012	24
291.5742	23
299.2418	68
299.252	46

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 50.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 50.0
FORMULA: C5H9NO4
RETENTIONTIME: 3556.47
IONMODE: Positive
Links: MassBank CE000656; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50.0eV
Num Peaks: 18
53.16209	18
74.81062	23
84.04246	27
84.04433	999
84.08068	210
85.08411	74
102.0547	217
130.0497	227
130.0862	111
131.0893	61
133.6673	18
146.3109	19
148.0426	84
148.06	54
225.0862	18
243.391	19
299.2408	51
299.2479	77

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 60.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 60.0
FORMULA: C5H9NO4
RETENTIONTIME: 3574.1
IONMODE: Positive
Links: MassBank CE000657; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=60.0eV
Num Peaks: 14
74.006	26
74.81066	22
84.04433	999
84.08073	222
85.08402	82
102.0548	116
130.0498	50
130.086	38
131.0893	15
148.0426	33
193.0918	16
299.2274	17
299.239	52
299.2472	43

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C5H9NO4
RETENTIONTIME: 3346.24
IONMODE: Positive
Links: MassBank CE000658; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 17
102.0547	69
130.0497	600
131.0893	102
135.078	49
148.0602	999
148.1159	131
169.7425	49
177.4653	58
186.2861	46
188.2085	50
213.0557	48
247.3348	46
291.6195	46
299.2414	46
299.2522	65
299.2607	124
299.2675	128

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C5H9NO4
RETENTIONTIME: 3515.35
IONMODE: Positive
Links: MassBank CE000659; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 17
84.04436	345
84.08066	22
99.78986	18
102.0549	207
106.0467	18
130.0498	999
130.0862	254
131.0895	143
147.1126	100
148.0424	167
148.0603	527
148.1161	54
192.0592	18
291.5857	24
299.2379	29
299.2523	25
299.2586	36

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 55.0
FORMULA: C5H9NO4
RETENTIONTIME: 3564.31
IONMODE: Positive
Links: MassBank CE000660; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55.0eV
Num Peaks: 17
59.41436	18
74.00595	32
84.043	42
84.04437	999
84.08078	189
85.08404	74
102.0548	152
120.0524	26
130.0499	125
130.0861	52
131.0892	28
148.0425	54
148.0602	23
189.7862	18
291.5605	17
299.2298	44
299.239	42

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C5H9NO4
RETENTIONTIME: 3546.68
IONMODE: Positive
Links: MassBank CE000661; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 15
74.00609	22
84.04441	999
84.08074	181
85.08418	69
102.001	23
102.0549	239
109.712	26
130.0498	327
130.0862	181
131.0894	113
135.9062	20
148.0425	126
148.0603	69
299.231	56
299.2466	32

NAME: Glutamate; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 148.06044
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C(CC(=O)O)C(C(=O)O)N
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C5H9NO4
RETENTIONTIME: 3361.52
IONMODE: Positive
Links: MassBank CE000662; PUBCHEM CID;
Comment: PrecursorMz=148.06044, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 11
68.25321	79
130.0498	678
131.0894	114
148.0604	999
148.1159	101
232.5464	77
291.5865	82
299.2229	84
299.2324	215
299.2461	178
299.2687	159

NAME: Leucine; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 15.0
FORMULA: C6H13NO2
RETENTIONTIME: 1543.49
IONMODE: Positive
Links: MassBank CE000681; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=15.0eV
Num Peaks: 13
74.80415	5
84.76971	6
86.09374	12
86.09494	24
86.09634	999
94.28648	5
132.1017	47
163.5517	6
165.3556	5
188.18	5
212.0257	5
264.8041	6
299.2178	18

NAME: Leucine; LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 25.0
FORMULA: C6H13NO2
RETENTIONTIME: 1556.88
IONMODE: Positive
Links: MassBank CE000682; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=25.0eV
Num Peaks: 20
62.10893	7
72.80276	6
79.62334	6
86.09365	12
86.0947	37
86.09631	999
96.30454	6
111.7593	6
132.1016	41
141.1253	6
143.3911	7
191.2002	7
231.9145	7
276.9606	6
288.7736	6
291.5716	7
291.5854	10
299.2004	11
299.2091	23
299.2179	18

NAME: Leucine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 5.0
FORMULA: C6H13NO2
RETENTIONTIME: 1524.38
IONMODE: Positive
Links: MassBank CE000683; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=5.0eV
Num Peaks: 18
72.76856	4
75.22461	4
76.14433	4
86.09455	15
86.09638	432
110.924	4
132.0945	6
132.1019	999
132.106	5
132.1082	6
132.1092	5
158.9809	4
248.7545	4
256.3796	4
272.6736	4
278.4898	4
291.589	4
299.2213	19

NAME: Leucine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 35.0
FORMULA: C6H13NO2
RETENTIONTIME: 1574.06
IONMODE: Positive
Links: MassBank CE000684; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35.0eV
Num Peaks: 22
69.07004	30
74.80393	25
74.8101	21
77.06196	20
77.44984	21
86.09486	25
86.0964	999
105.8347	22
128.1798	22
132.1019	204
137.8498	22
156.1753	21
162.0713	24
174.0135	21
178.1899	23
183.9977	21
217.5612	25
252.423	21
276.1267	23
299.2152	57
299.2264	32
299.2369	54

NAME: Leucine; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C6H13NO2
RETENTIONTIME: 1547.32
IONMODE: Positive
Links: MassBank CE000685; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=20.0eV
Num Peaks: 13
70.79762	6
86.09367	10
86.09461	33
86.09632	999
132.1018	54
163.6081	6
167.204	7
220.7513	7
247.1158	6
285.9185	6
299.1937	14
299.2117	11
299.2249	14

NAME: Leucine; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C6H13NO2
RETENTIONTIME: 1570.26
IONMODE: Positive
Links: MassBank CE000686; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30.0eV
Num Peaks: 15
50.90493	6
73.02523	6
83.96346	7
86.09368	12
86.09476	28
86.09636	999
89.47902	6
99.80328	7
109.2413	6
121.0897	6
173.8467	7
251.9933	6
291.5741	7
299.2171	14
299.2259	27

NAME: Leucine; LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 45.0
FORMULA: C6H13NO2
RETENTIONTIME: 1591.72
IONMODE: Positive
Links: MassBank CE000687; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=45.0eV
Num Peaks: 18
58.26015	22
69.07	30
75.73472	23
82.48637	23
86.09457	47
86.09639	999
130.5163	24
132.1017	55
190.507	22
191.7673	24
209.8791	22
214.0341	22
226.3003	23
259.8501	23
281.4347	24
291.5677	25
299.2278	94
299.232	91

NAME: Leucine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 40.0
FORMULA: C6H13NO2
RETENTIONTIME: 1581.91
IONMODE: Positive
Links: MassBank CE000688; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=40.0eV
Num Peaks: 16
69.30401	18
74.80764	19
86.09442	40
86.09638	999
95.18246	19
96.70361	17
96.77342	18
101.5914	18
117.4004	19
132.1019	92
146.9438	18
167.3726	18
183.3017	19
285.2962	18
299.2083	18
299.2217	67

NAME: Leucine; LC-ESI-ITFT; MS2; CE 50.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 50.0
FORMULA: C6H13NO2
RETENTIONTIME: 1609.37
IONMODE: Positive
Links: MassBank CE000689; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50.0eV
Num Peaks: 11
69.06997	32
71.47625	30
74.80711	30
86.09476	38
86.09637	999
137.8121	35
180.1956	29
222.9796	35
232.6868	31
299.2207	56
299.2304	38

NAME: Leucine; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
PRECURSORMZ: 132.10191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CC(C)CC(C(=O)O)N
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C6H13NO2
RETENTIONTIME: 1533.94
IONMODE: Positive
Links: MassBank CE000690; PUBCHEM CID;
Comment: PrecursorMz=132.10191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=10.0eV
Num Peaks: 25
58.2354	4
60.74011	5
74.80671	7
86.09481	15
86.09638	430
96.35864	4
110.5965	4
125.9012	4
132.0911	8
132.0931	6
132.0944	5
132.0954	5
132.0966	6
132.0978	8
132.1019	999
132.1059	4
148.6799	5
149.6205	5
167.7645	5
234.6896	4
277.6124	4
291.589	4
297.3763	4
299.2053	12
299.2251	19

NAME: Galactose; LC-ESI-ITFT; MS2; HCD; CE 12 eV; [M+NH4]+
PRECURSORMZ: 198.09722
PRECURSORTYPE: [M+NH4]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O
INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1
INCHIKEY: InChIKey=WQZGKKKJIJFFOK-SVZMEOIVSA-N
COLLISIONENERGY: 12
FORMULA: C6H12O6
RETENTIONTIME: 7.78
IONMODE: Positive
Links: MassBank CE000691; PUBCHEM CID;
Comment: PrecursorMz=198.09722, PrecursorType=[M+NH4]+, InstrumentType=LC-ESI-ITFT, CE=12eV
Num Peaks: 47
50.63937	4
54.72536	5
56.22977	5
57.70043	4
57.83003	7
58.67692	5
61.02797	8
63.03052	5
64.20405	5
64.41445	6
68.44683	4
69.25308	5
73.0284	9
73.6413	5
74.34225	5
83.87618	5
85.02843	175
91.03902	260
92.69063	5
96.04426	8
97.02849	159
99.04401	17
100.708	6
103.0391	32
108.6809	6
109.029	9
109.7091	8
115.0392	25
115.8856	5
117.054	12
127.039	252
144.0656	62
145.0497	589
162.0761	60
163.0603	999
166.7822	5
171.1211	6
175.8752	5
180.0867	180
197.097	22
197.9628	6
198.0975	459
201.0891	5
230.1797	5
244.3573	5
271.937	6
283.5815	5

NAME: Lactose; LC-ESI-ITFT; MS2; HCD; CE 4 eV; [M+H]+
PRECURSORMZ: 343.1235
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIKEY: InChIKey=GUBGYTABKSRVRQ-DCSYEGIMSA-N
COLLISIONENERGY: 4
FORMULA: C12H22O11
RETENTIONTIME: 46.3
IONMODE: Positive
Links: MassBank CE000692; PUBCHEM CID;
Comment: PrecursorMz=343.1235, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=4eV
Num Peaks: 32
58.71354	16
61.258	16
64.41286	16
68.79286	18
74.27852	18
80.44125	16
85.02825	98
91.0389	67
97.02824	52
103.0383	24
106.157	17
109.7084	26
115.0382	22
127.0388	143
145.0493	357
158.0189	22
163.0599	999
163.3533	20
169.2334	18
181.0716	26
182.3488	21
194.7512	18
212.4433	16
221.7035	16
223.1093	18
283.7383	19
317.843	15
325.1125	545
343.1237	169
365.2122	18
412.648	17
436.9794	19

NAME: Cis-Zeatin-o-glucoside; LC-ESI-ITFT; MS2; CE 19.0 eV; [M+H]+
PRECURSORMZ: 382.17212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(OC([H])([H])C(C([H])([H])[H])=CC([H])([H])N([H])c(n3)c(n([H])2)c(nc([H])3)nc([H])2)1
INCHI: InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=UUPDCCPAOMDMPT-MTQUCLQASA-N
COLLISIONENERGY: 19.0
FORMULA: C16H23N5O6
RETENTIONTIME: 0.3728
IONMODE: Positive
Links: MassBank CE000693; PUBCHEM CID;
Comment: PrecursorMz=382.17212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=19.0eV
Num Peaks: 23
136.0614	227
185.0818	20
202.1085	91
219.9768	3
220.0717	5
220.0947	4
220.1046	3
220.1087	6
220.1187	999
220.126	8
220.1304	5
220.166	4
291.564	4
298.1142	10
299.1189	11
325.1254	5
364.1607	8
380.1257	7
381.1381	10
382.1409	12
382.1714	110
382.2991	26
382.3362	3

NAME: 1-O-hexadecyl-2-C-methyl-3-phosphatidylcholine; LC-ESI-ITFT; MS2; HCD; CE 30 eV; [M+H]+
PRECURSORMZ: 496
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Authors: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
License: CC BY-NC-SA
SMILES: CCCCCCCCCCCCCCCCOCC(C)(COP(=O)([O-])OCC[N+](C)(C)C)O
INCHI: InChI=1S/C25H54NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(2,27)24-32-33(28,29)31-22-20-26(3,4)5/h27H,6-24H2,1-5H3
INCHIKEY: InChIKey=BZLKOORCGCYQJZ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C25H54NO6P
RETENTIONTIME: 9.52
IONMODE: Positive
Links: MassBank CE000694; PUBCHEM CID;
Comment: PrecursorMz=496, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=30eV
Num Peaks: 9
86.09549	7
104.1058	336
124.9986	4
184.0715	999
258.1078	19
313.2711	22
419.253	4
478.3251	35
496.3354	92

NAME: D-2-Aminobutyric acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 104.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CCC(N)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
INCHIKEY: InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2
RETENTIONTIME: 4.567235
IONMODE: Positive
Links: MassBank KNA00002; CAS 2623-91-8; CHEBI 28797; HMDB HMDB00650; KEGG C02261; LIPIDMAPS LMFA01100043; NIKKAJI J1.815E; PUBCHEM SID;
Comment: PrecursorMz=104.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
69.00131	1
86.03281	395
86.94943	999

NAME: D-2-Aminobutyric acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 207.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CCC(N)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
INCHIKEY: InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2
RETENTIONTIME: 4.570043
IONMODE: Positive
Links: MassBank KNA00004; CAS 2623-91-8; CHEBI 28797; HMDB HMDB00650; KEGG C02261; LIPIDMAPS LMFA01100043; NIKKAJI J1.815E; PUBCHEM SID;
Comment: PrecursorMz=207.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 13
86.04475	3
86.97447	13
104.0024	999
123.0585	2
136.3515	1
137.1256	1
161.2175	1
176.2127	1
179.1011	5
191.0049	4
192.0778	1
193.2061	1
207.2399	1

NAME: 4-Aminobutanoic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 104.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCC(O)=O
INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIKEY: InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2
RETENTIONTIME: 5.064583
IONMODE: Positive
Links: MassBank KNA00006; CAS 56-12-2; CHEBI 30566; KAPPAVIEW KPC00193; KEGG C00334; KNAPSACK C00001337; LIPIDMAPS LMFA01100039; NIKKAJI J1.375G; PUBCHEM SID;
Comment: PrecursorMz=104.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
57.94284	999
58.77604	1
75.77203	1
87.00604	2

NAME: 4-Aminobutanoic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 105.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCC(O)=O
INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIKEY: InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2
RETENTIONTIME: 5.072005
IONMODE: Positive
Links: MassBank KNA00007; CAS 56-12-2; CHEBI 30566; KAPPAVIEW KPC00193; KEGG C00334; KNAPSACK C00001337; LIPIDMAPS LMFA01100039; NIKKAJI J1.375G; PUBCHEM SID;
Comment: PrecursorMz=105.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
57.95151	368
58.91802	999
88.08476	10

NAME: L-Serine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 104.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@H](N)C(O)=O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO3
RETENTIONTIME: 4.620587
IONMODE: Positive
Links: MassBank KNA00010; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365;
Comment: PrecursorMz=104.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
69.05092	1
86.02016	395
86.91465	999

NAME: L-Serine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 106.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@H](N)C(O)=O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO3
RETENTIONTIME: 4.623643
IONMODE: Positive
Links: MassBank KNA00011; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365;
Comment: PrecursorMz=106.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
59.88903	999
77.83973	1
87.9482	252
89.01689	5

NAME: L-Serine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 494.35
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@H](N)C(O)=O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO3
RETENTIONTIME: 4.626308
IONMODE: Positive
Links: MassBank KNA00012; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365;
Comment: PrecursorMz=494.35, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
391.2041	999
405.239	172
409.1723	131

NAME: Hypotaurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 110.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)=O
INCHI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIKEY: InChIKey=VVIUBCNYACGLLV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO2S
RETENTIONTIME: 4.810467
IONMODE: Positive
Links: MassBank KNA00014; CAS 300-84-5; CHEBI 16668; KEGG C00519; NIKKAJI J11.604A; PUBCHEM 3802;
Comment: PrecursorMz=110.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
89.52379	3
91.91963	999
98.43823	1

NAME: Hypotaurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 126.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)=O
INCHI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIKEY: InChIKey=VVIUBCNYACGLLV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO2S
RETENTIONTIME: 4.813797
IONMODE: Positive
Links: MassBank KNA00016; CAS 300-84-5; CHEBI 16668; KEGG C00519; NIKKAJI J11.604A; PUBCHEM 3802;
Comment: PrecursorMz=126.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
107.9473	999
108.9814	5

NAME: Cytosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 112.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(C=1)=NC(=O)NC1
INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIKEY: InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H5N3O
RETENTIONTIME: 4.720463
IONMODE: Positive
Links: MassBank KNA00018; CAS 71-30-7; CHEBI 16040; KEGG C00380; KNAPSACK C00001498; NIKKAJI J9.343B; PUBCHEM 3670;
Comment: PrecursorMz=112.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
68.95775	94
93.89294	363
94.98018	999

NAME: Cytosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 223.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(C=1)=NC(=O)NC1
INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIKEY: InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H5N3O
RETENTIONTIME: 4.723162
IONMODE: Positive
Links: MassBank KNA00019; CAS 71-30-7; CHEBI 16040; KEGG C00380; KNAPSACK C00001498; NIKKAJI J9.343B; PUBCHEM 3670;
Comment: PrecursorMz=223.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
95.05759	1
111.9388	999
112.7467	1
207.1115	2

NAME: Cytosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 224.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(C=1)=NC(=O)NC1
INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIKEY: InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H5N3O
RETENTIONTIME: 4.726027
IONMODE: Positive
Links: MassBank KNA00020; CAS 71-30-7; CHEBI 16040; KEGG C00380; KNAPSACK C00001498; NIKKAJI J9.343B; PUBCHEM 3670;
Comment: PrecursorMz=224.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
92.98093	2
96.03851	1
111.9764	999
112.9746	970
120.938	1
165.039	10
183.1062	1
196.3806	1
207.9698	29
210.1246	4

NAME: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 116.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO2
RETENTIONTIME: 5.194157
IONMODE: Positive
Links: MassBank KNA00022; CAS 147-85-3; CHEBI 17203; KEGG C00148; KNAPSACK C00001388; NIKKAJI J9.117K; PUBCHEM 3448;
Comment: PrecursorMz=116.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
69.94162	999
116.1333	1

NAME: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 117.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO2
RETENTIONTIME: 5.200462
IONMODE: Positive
Links: MassBank KNA00023; CAS 147-85-3; CHEBI 17203; KEGG C00148; KNAPSACK C00001388; NIKKAJI J9.117K; PUBCHEM 3448;
Comment: PrecursorMz=117.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
69.97266	272
70.92979	999
99.87517	2
117.1597	1

NAME: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 231.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO2
RETENTIONTIME: 5.196838
IONMODE: Positive
Links: MassBank KNA00024; CAS 147-85-3; CHEBI 17203; KEGG C00148; KNAPSACK C00001388; NIKKAJI J9.117K; PUBCHEM 3448;
Comment: PrecursorMz=231.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
70.00978	6
115.9855	999

NAME: L-Valine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 118.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2
RETENTIONTIME: 5.467565
IONMODE: Positive
Links: MassBank KNA00026; CAS 72-18-4; CHEBI 16414; KEGG C00183; KNAPSACK C00001398; NIKKAJI J9.179K; PUBCHEM 3483;
Comment: PrecursorMz=118.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
55.03428	1
71.97688	999
72.75212	1
89.96306	2

NAME: L-Valine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 119.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2
RETENTIONTIME: 5.473655
IONMODE: Positive
Links: MassBank KNA00027; CAS 72-18-4; CHEBI 16414; KEGG C00183; KNAPSACK C00001398; NIKKAJI J9.179K; PUBCHEM 3483;
Comment: PrecursorMz=119.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
71.97276	266
72.9535	999
90.04874	1
91.05064	5

NAME: L-Valine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 136.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2
RETENTIONTIME: 5.470543
IONMODE: Positive
Links: MassBank KNA00028; CAS 72-18-4; CHEBI 16414; KEGG C00183; KNAPSACK C00001398; NIKKAJI J9.179K; PUBCHEM 3483;
Comment: PrecursorMz=136.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
56.0505	4
72.89171	1
90.00697	513
102.1439	1
118.009	999
119.0355	1

NAME: L-(-)-Threonine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [H]C(C)(O)C([H])(N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.706572
IONMODE: Positive
Links: MassBank KNA00030; CAS 72-19-5; CHEBI 16857; KEGG C00188; KNAPSACK C00001394; NIKKAJI J21.883I; PUBCHEM 3488;
Comment: PrecursorMz=120.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
56.0096	19
73.94603	965
74.74436	1
83.98111	7
101.9669	999

NAME: Taurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)(=O)=O
INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIKEY: InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO3S
RETENTIONTIME: 4.784895
IONMODE: Positive
Links: MassBank KNA00034; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544;
Comment: PrecursorMz=120.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
56.0339	19
73.91683	975
74.69936	1
84.00423	8
101.9311	999
120.0838	1

NAME: Taurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 126.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)(=O)=O
INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIKEY: InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO3S
RETENTIONTIME: 4.788475
IONMODE: Positive
Links: MassBank KNA00035; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544;
Comment: PrecursorMz=126.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
85.01799	1
107.9388	999
109.0029	7
113.8975	1

NAME: Taurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)(=O)=O
INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIKEY: InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO3S
RETENTIONTIME: 4.781968
IONMODE: Positive
Links: MassBank KNA00036; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544;
Comment: PrecursorMz=132.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
67.96297	28
85.94016	999
86.72595	1
95.2329	1
95.98813	5
113.9915	43

NAME: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(C1)CC(N1)C(O)=O
INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
INCHIKEY: InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO3
RETENTIONTIME: 4.80005
IONMODE: Positive
Links: MassBank KNA00040; CAS 51-35-4; CHEBI 18240; KEGG C01015; KNAPSACK C00001370; NIKKAJI J148.015D; PUBCHEM 4260;
Comment: PrecursorMz=132.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
67.9052	28
85.95046	999
86.72123	1
95.80924	6
111.0731	1
113.9662	31

NAME: L-Isoleucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC[C@H](C)[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 6.23849
IONMODE: Positive
Links: MassBank KNA00042; CAS 73-32-5; CHEBI 17191; KEGG C00407; KNAPSACK C00001374; NIKKAJI J2.818E; PUBCHEM 3697;
Comment: PrecursorMz=132.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
69.05914	2
85.96225	999

NAME: L-Isoleucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC[C@H](C)[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 6.241402
IONMODE: Positive
Links: MassBank KNA00043; CAS 73-32-5; CHEBI 17191; KEGG C00407; KNAPSACK C00001374; NIKKAJI J2.818E; PUBCHEM 3697;
Comment: PrecursorMz=133.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
75.10458	1
85.98541	175
86.94975	999
88.02394	16
88.91759	1

NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C[C@@H](N)C(O)=O
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H8N2O3
RETENTIONTIME: 4.584867
IONMODE: Positive
Links: MassBank KNA00046; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452;
Comment: PrecursorMz=133.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
70.01599	2
73.95437	6
87.00055	999
87.93927	30
97.949	4
114.8567	16
116.0266	76

NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 265.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C[C@@H](N)C(O)=O
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H8N2O3
RETENTIONTIME: 4.587838
IONMODE: Positive
Links: MassBank KNA00048; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452;
Comment: PrecursorMz=265.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 25
87.08834	11
116.1615	1
116.9037	2
132.9795	999
134.0626	1
163.2314	2
167.0923	1
171.2777	1
175.9817	1
177.2581	1
192.2246	2
194.8618	2
196.0034	1
203.0344	1
204.0201	1
219.2614	3
220.0352	1
220.9028	1
223.872	2
235.2081	1
241.6538	1
247.0535	5
248.2496	3
248.8792	1
265.2802	1

NAME: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC(N)C(O)=O
INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H7NO4
RETENTIONTIME: 4.71377
IONMODE: Positive
Links: MassBank KNA00051; CAS 56-84-8; CHEBI 17053; KEGG C00049; KNAPSACK C00001342; NIKKAJI J9.169C; PUBCHEM 3351;
Comment: PrecursorMz=133.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 16
67.95393	4
69.08316	2
70.00821	1
73.99991	6
74.98325	2
86.00235	131
86.95915	999
88.00224	69
90.15832	1
95.86607	1
97.96416	3
104.9007	1
114.4166	11
115.0806	11
115.9561	74
118.1198	1

NAME: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 134.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC(N)C(O)=O
INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H7NO4
RETENTIONTIME: 4.70948
IONMODE: Positive
Links: MassBank KNA00052; CAS 56-84-8; CHEBI 17053; KEGG C00049; KNAPSACK C00001342; NIKKAJI J9.169C; PUBCHEM 3351;
Comment: PrecursorMz=134.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
70.032	1
74.01826	26
86.12883	2
87.0907	56
87.98498	362
88.95816	1
106.0909	1
115.8956	999
116.9473	2

NAME: L-Homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 136.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: SCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
INCHIKEY: InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2S
RETENTIONTIME: 5.470543
IONMODE: Positive
Links: MassBank KNA00056; CAS 6027-13-0; CHEBI 17588; KEGG C00155; KNAPSACK C00001365; NIKKAJI J228C; PUBCHEM 3455;
Comment: PrecursorMz=136.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
56.0505	4
72.89171	1
90.00697	513
102.1439	1
118.009	999
119.0355	1

NAME: Anthranilic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7NO2
RETENTIONTIME: 22.649913
IONMODE: Positive
Links: MassBank KNA00058; CAS 118-92-3; CHEBI 30754; KEGG C00108; KNAPSACK C00007382; NIKKAJI J2.912B; PUBCHEM 3408;
Comment: PrecursorMz=120.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
65.04011	16
74.09066	2
88.89709	4
91.96809	999
102.2383	7
120.0632	25

NAME: Anthranilic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 138.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7NO2
RETENTIONTIME: 22.646978
IONMODE: Positive
Links: MassBank KNA00059; CAS 118-92-3; CHEBI 30754; KEGG C00108; KNAPSACK C00007382; NIKKAJI J2.912B; PUBCHEM 3408;
Comment: PrecursorMz=138.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
119.9723	999

NAME: Anthranilic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 139.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7NO2
RETENTIONTIME: 22.652937
IONMODE: Positive
Links: MassBank KNA00060; CAS 118-92-3; CHEBI 30754; KEGG C00108; KNAPSACK C00007382; NIKKAJI J2.912B; PUBCHEM 3408;
Comment: PrecursorMz=139.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
120.9486	999

NAME: Spermidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 146.17
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCCNCCCN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H19N3
RETENTIONTIME: 3.376743
IONMODE: Positive
Links: MassBank KNA00062; CAS 124-20-9; CHEBI 16610; KEGG C00315; KNAPSACK C00001431; NIKKAJI J10.054D; PUBCHEM 3609;
Comment: PrecursorMz=146.17, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
58.0526	51
72.00342	654
74.94499	277
84.04098	1
112.0544	220
129.0675	999
129.8449	1

NAME: Spermidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 158
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCCNCCCN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H19N3
RETENTIONTIME: 3.379965
IONMODE: Positive
Links: MassBank KNA00063; CAS 124-20-9; CHEBI 16610; KEGG C00315; KNAPSACK C00001431; NIKKAJI J10.054D; PUBCHEM 3609;
Comment: PrecursorMz=158, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 19
72.97	1
79.04412	1
89.05198	1
106.9546	353
107.8798	1
108.9095	1
110.9985	1
113.9418	8
116.9336	999
117.7454	1
124.9426	2
129.9832	2
139.1356	1
140.163	1
141.0152	1
149.0437	1
158.0574	4
175.1532	1
175.8495	1

NAME: Spermidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.28
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCCNCCCN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H19N3
RETENTIONTIME: 3.384248
IONMODE: Positive
Links: MassBank KNA00064; CAS 124-20-9; CHEBI 16610; KEGG C00315; KNAPSACK C00001431; NIKKAJI J10.054D; PUBCHEM 3609;
Comment: PrecursorMz=391.28, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 16
113.0504	4
121.1127	7
121.9861	1
149.0028	999
149.7563	2
166.9688	262
171.2485	5
251.0334	1
256.4219	1
257.905	2
259.768	19
260.721	80
279.1217	305
293.0837	1
345.2759	2
363.9843	1

NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 130.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O3
RETENTIONTIME: 4.681712
IONMODE: Positive
Links: MassBank KNA00066; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364;
Comment: PrecursorMz=130.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 11
57.01374	1
73.94606	2
83.95269	999
84.96442	24
85.96216	2
86.98256	1
88.9798	1
95.01015	1
102.0391	79
112.0694	9
113.0387	1

NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 147.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O3
RETENTIONTIME: 4.678752
IONMODE: Positive
Links: MassBank KNA00067; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364;
Comment: PrecursorMz=147.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
84.0799	3
101.0738	17
130.0244	999

NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 148.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O3
RETENTIONTIME: 4.685623
IONMODE: Positive
Links: MassBank KNA00068; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364;
Comment: PrecursorMz=148.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
75.14111	1
83.98033	3
85.08081	6
90.114	1
100.9939	4
102.0326	23
130.0089	102
131.0116	999
139.0451	1

NAME: L-(+)-Lysine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 130.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIKEY: InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N2O2
RETENTIONTIME: 3.920695
IONMODE: Positive
Links: MassBank KNA00070; CAS 56-87-1; CHEBI 18019; KEGG C00047; KNAPSACK C00001378; NIKKAJI J9.176F; PUBCHEM 3349;
Comment: PrecursorMz=130.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
74.0361	1
83.94768	999
84.95465	4
85.97578	3
88.76371	1
100.9614	1
101.9745	3
112.065	5
113.0078	1

NAME: L-(+)-Lysine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 147.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIKEY: InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N2O2
RETENTIONTIME: 3.917792
IONMODE: Positive
Links: MassBank KNA00071; CAS 56-87-1; CHEBI 18019; KEGG C00047; KNAPSACK C00001378; NIKKAJI J9.176F; PUBCHEM 3349;
Comment: PrecursorMz=147.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
84.01735	41
101.1505	2
129.191	87
130.0014	999

NAME: L-(+)-Lysine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 148.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIKEY: InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N2O2
RETENTIONTIME: 3.924528
IONMODE: Positive
Links: MassBank KNA00072; CAS 56-87-1; CHEBI 18019; KEGG C00047; KNAPSACK C00001378; NIKKAJI J9.176F; PUBCHEM 3349;
Comment: PrecursorMz=148.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
84.00742	9
85.06601	44
119.9504	2
124.7397	1
130.0278	185
131.0021	999
131.8308	2
147.887	1
148.7929	1

NAME: L-Glutamic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 148.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO4
RETENTIONTIME: 4.83528
IONMODE: Positive
Links: MassBank KNA00074; CAS 56-86-0; CHEBI 16015; KEGG C00025; KNAPSACK C00001358; NIKKAJI J9.171E; PUBCHEM 3327;
Comment: PrecursorMz=148.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
84.02049	43
101.9947	215
129.9961	999
131.0798	11

NAME: L-Methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 121.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CCSC)C(O)=O
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2S
RETENTIONTIME: 5.508737
IONMODE: Positive
Links: MassBank KNA00078; CAS 63-68-3; CHEBI 16643; KEGG C00073; KNAPSACK C00001379; NIKKAJI J9.174J; PUBCHEM 3373;
Comment: PrecursorMz=121.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
54.90641	3
77.02608	28
79.05924	3
90.9325	104
92.96455	999
95.04663	1
103.0048	105

NAME: L-Methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 138.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CCSC)C(O)=O
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2S
RETENTIONTIME: 5.502927
IONMODE: Positive
Links: MassBank KNA00079; CAS 63-68-3; CHEBI 16643; KEGG C00073; KNAPSACK C00001379; NIKKAJI J9.174J; PUBCHEM 3373;
Comment: PrecursorMz=138.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
120.9245	999

NAME: L-Methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 150.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CCSC)C(O)=O
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2S
RETENTIONTIME: 5.5058
IONMODE: Positive
Links: MassBank KNA00080; CAS 63-68-3; CHEBI 16643; KEGG C00073; KNAPSACK C00001379; NIKKAJI J9.174J; PUBCHEM 3373;
Comment: PrecursorMz=150.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
55.95665	21
73.98613	1
101.9953	21
104.0018	394
133.0094	999

NAME: Tyramine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 121.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCc(c1)ccc(O)c1
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H11NO
RETENTIONTIME: 5.473832
IONMODE: Positive
Links: MassBank KNA00082; CAS 51-67-2; CHEBI 15760; KEGG C00483; KNAPSACK C00001435; NIKKAJI J4.123H; PUBCHEM 3766;
Comment: PrecursorMz=121.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
54.93729	7
76.95927	18
78.94922	5
91.0302	103
93.07604	999
103.1023	104

NAME: Tyramine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 138.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCc(c1)ccc(O)c1
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H11NO
RETENTIONTIME: 5.470925
IONMODE: Positive
Links: MassBank KNA00083; CAS 51-67-2; CHEBI 15760; KEGG C00483; KNAPSACK C00001435; NIKKAJI J4.123H; PUBCHEM 3766;
Comment: PrecursorMz=138.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
121.0314	999

NAME: Tyramine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 150.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCc(c1)ccc(O)c1
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H11NO
RETENTIONTIME: 5.476693
IONMODE: Positive
Links: MassBank KNA00084; CAS 51-67-2; CHEBI 15760; KEGG C00483; KNAPSACK C00001435; NIKKAJI J4.123H; PUBCHEM 3766;
Comment: PrecursorMz=150.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
55.96824	18
74.08898	1
102.1331	18
103.9748	410
132.9519	999

NAME: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO2
RETENTIONTIME: 11.713922
IONMODE: Positive
Links: MassBank KNA00090; CAS 63-91-2; CHEBI 17295; KEGG C00079; KNAPSACK C00001386; NIKKAJI J9.175H; PUBCHEM 3379;
Comment: PrecursorMz=120.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 11
71.61703	3
73.94085	4
76.08672	3
78.95888	18
79.99266	15
87.995	4
91.01817	100
92.9953	999
93.86848	14
103.0266	810
120.0169	64

NAME: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 166.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO2
RETENTIONTIME: 11.711007
IONMODE: Positive
Links: MassBank KNA00091; CAS 63-91-2; CHEBI 17295; KEGG C00079; KNAPSACK C00001386; NIKKAJI J9.175H; PUBCHEM 3379;
Comment: PrecursorMz=166.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
120.0248	999
120.8783	1
131.0754	6
147.9747	6
148.9122	44

NAME: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 167.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO2
RETENTIONTIME: 11.717312
IONMODE: Positive
Links: MassBank KNA00092; CAS 63-91-2; CHEBI 17295; KEGG C00079; KNAPSACK C00001386; NIKKAJI J9.175H; PUBCHEM 3379;
Comment: PrecursorMz=167.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
120.0531	142
121.0368	999
132.0162	2
138.8512	1
148.98	9
149.9786	53

NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 175.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N4O2
RETENTIONTIME: 4.081987
IONMODE: Positive
Links: MassBank KNA00095; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362;
Comment: PrecursorMz=175.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 21
59.95518	565
70.03168	158
72.04211	25
97.14812	5
98.05388	7
112.095	93
113.0874	9
114.1741	47
115.2889	44
115.996	699
130.0396	423
131.0197	1
132.1877	2
133.0108	12
140.1546	36
141.1843	3
145.9527	1
157.0895	726
158.037	999
158.7482	5
175.0592	1

NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 176.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N4O2
RETENTIONTIME: 4.087983
IONMODE: Positive
Links: MassBank KNA00096; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362;
Comment: PrecursorMz=176.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 32
59.89523	512
61.05011	174
70.00592	97
71.01755	84
71.95874	26
73.05278	16
88.14803	1
88.98791	1
97.01758	1
98.03642	11
98.98578	2
106.0879	1
112.0343	38
113.1135	69
114.1197	29
115.1451	55
115.9747	365
117.0553	501
120.0281	7
130.1013	169
131.0312	358
133.1969	11
134.1679	9
140.0634	9
141.0657	37
142.0978	3
157.0668	203
158.0144	992
159.0564	999
160.3114	4
161.2927	1
176.243	2

NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 159.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H13N3O3
RETENTIONTIME: 4.838142
IONMODE: Positive
Links: MassBank KNA00099; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621;
Comment: PrecursorMz=159.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 18
69.97417	543
72.03409	2
84.04239	1
86.05098	4
87.04381	21
97.07207	87
98.09071	3
106.9723	1
113.047	556
114.0262	141
114.9821	999
115.9544	27
116.9994	3
117.9063	4
131.0109	19
140.965	138
142.0327	23
144.1241	5

NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 176.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H13N3O3
RETENTIONTIME: 4.832382
IONMODE: Positive
Links: MassBank KNA00100; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621;
Comment: PrecursorMz=176.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
113.0173	3
114.4869	1
115.1435	6
116.152	1
130.1088	3
133.157	5
158.998	999

NAME: Spermine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 102.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCNCCCCNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H26N4
RETENTIONTIME: 3.282172
IONMODE: Positive
Links: MassBank KNA00102; CAS 71-44-3; CHEBI 15746; KEGG C00750; KNAPSACK C00001432; NIKKAJI J5.246I; PUBCHEM 4012;
Comment: PrecursorMz=102.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
58.04745	44
79.58859	4
85.03784	81
93.46663	999
94.29968	1
111.9915	5
129.1474	5
146.2057	66
158.1827	1
186.3341	3

NAME: Spermine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 146.16
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCNCCCCNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H26N4
RETENTIONTIME: 3.288093
IONMODE: Positive
Links: MassBank KNA00103; CAS 71-44-3; CHEBI 15746; KEGG C00750; KNAPSACK C00001432; NIKKAJI J5.246I; PUBCHEM 4012;
Comment: PrecursorMz=146.16, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 15
58.02891	47
71.99038	639
74.99507	260
83.6205	1
89.08722	1
101.1218	1
102.044	1
108.1671	4
112.0709	220
114.1577	2
124.9649	1
125.6082	1
129.0892	999
134.5823	1
137.4252	23

NAME: Spermine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 203.22
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCNCCCCNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H26N4
RETENTIONTIME: 3.284982
IONMODE: Positive
Links: MassBank KNA00104; CAS 71-44-3; CHEBI 15746; KEGG C00750; KNAPSACK C00001432; NIKKAJI J5.246I; PUBCHEM 4012;
Comment: PrecursorMz=203.22, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
72.09138	2
83.99824	2
112.1299	128
129.105	999

NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 188.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O2
RETENTIONTIME: 13.965133
IONMODE: Positive
Links: MassBank KNA00106; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378;
Comment: PrecursorMz=188.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 11
88.02156	3
118.0791	8
132.1636	1
142.1713	8
144.0872	103
146.0042	999
146.8922	1
159.9922	6
169.9991	33
173.1746	1
188.027	1

NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 205.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O2
RETENTIONTIME: 13.962263
IONMODE: Positive
Links: MassBank KNA00107; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378;
Comment: PrecursorMz=205.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
132.1365	1
159.1581	2
188.0855	999

NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 206.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O2
RETENTIONTIME: 13.968445
IONMODE: Positive
Links: MassBank KNA00108; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378;
Comment: PrecursorMz=206.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
115.9288	1
133.0854	1
135.1904	1
160.1782	1
178.2487	2
189.02	999

NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 114.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 35
FORMULA: C9H14N4O3
RETENTIONTIME: 3.952233
IONMODE: Positive
Links: MassBank KNA00110; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676;
Comment: PrecursorMz=114.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 20
72.02409	130
73.00249	11
90.01214	26
91.01474	13
96.56851	3
99.56683	2
105.3787	151
109.9533	145
138.074	34
152.007	212
153.3394	2
156.056	999
157.1546	10
180.0829	518
181.08	3
182.1525	71
192.0567	15
198.0437	622
199.0186	6
210.1292	33

NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 156.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 35
FORMULA: C9H14N4O3
RETENTIONTIME: 3.958002
IONMODE: Positive
Links: MassBank KNA00111; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676;
Comment: PrecursorMz=156.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
82.924	3
95.03995	33
109.9994	999
110.8359	1
112.1104	6
138.0371	8
139.0078	1
147.1679	1
156.067	1

NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 227.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 35
FORMULA: C9H14N4O3
RETENTIONTIME: 3.955025
IONMODE: Positive
Links: MassBank KNA00112; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676;
Comment: PrecursorMz=227.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
83.09692	1
90.05413	1
93.17204	1
109.9999	152
122.1279	1
138.1581	55
152.2907	1
154.1694	5
156.2075	101
164.2027	2
180.0996	109
181.1359	26
182.0613	4
192.1074	26
198.171	10
209.352	329
210.1457	999

NAME: Uridine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 113.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H12N2O6
RETENTIONTIME: 5.554538
IONMODE: Positive
Links: MassBank KNA00114; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593;
Comment: PrecursorMz=113.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
57.98238	319
69.01117	183
69.98171	999
71.04471	129
84.90807	168
92.47772	556
95.13481	121
96.05907	706

NAME: Uridine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 245.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H12N2O6
RETENTIONTIME: 5.549927
IONMODE: Positive
Links: MassBank KNA00115; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593;
Comment: PrecursorMz=245.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 13
94.84169	1
96.10484	2
97.11516	6
113.0063	999
115.003	4
133.0775	7
154.9492	1
179.1536	2
199.0903	1
209.1413	6
215.1436	1
221.9538	1
227.0231	19

NAME: Uridine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 268.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H12N2O6
RETENTIONTIME: 5.546983
IONMODE: Positive
Links: MassBank KNA00116; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593;
Comment: PrecursorMz=268.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
119.1134	1
135.9558	999
136.8465	1

NAME: Adenosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 268.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H13N5O4
RETENTIONTIME: 5.478732
IONMODE: Positive
Links: MassBank KNA00118; CAS 58-61-7; CHEBI 16335; KEGG C00212; KNAPSACK C00007444; NIKKAJI J4.501B; PUBCHEM 3512;
Comment: PrecursorMz=268.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
136.0399	999

NAME: Adenosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 269.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H13N5O4
RETENTIONTIME: 5.481518
IONMODE: Positive
Links: MassBank KNA00119; CAS 58-61-7; CHEBI 16335; KEGG C00212; KNAPSACK C00007444; NIKKAJI J4.501B; PUBCHEM 3512;
Comment: PrecursorMz=269.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
119.1007	1
136.0241	838
136.9659	999
202.2043	1
251.1233	1

NAME: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 308.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(O)=O
INCHI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIKEY: InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N
COLLISIONENERGY: 35
FORMULA: C10H17N3O6S
RETENTIONTIME: 8.865658
IONMODE: Positive
Links: MassBank KNA00122; CAS 70-18-8; CHEBI 16856; KEGG C00051; KNAPSACK C00001518; NIKKAJI J10.686K; PUBCHEM 3353;
Comment: PrecursorMz=308.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
116.0282	16
130.0051	4
143.9714	33
144.9457	1
145.9512	1
150.8876	1
162.0113	288
179.0816	999
187.136	1
205.1606	1
215.1322	8
233.0857	169
245.1963	9
272.0511	12
273.0768	2
290.131	58
291.1081	14

NAME: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 309.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(O)=O
INCHI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIKEY: InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N
COLLISIONENERGY: 35
FORMULA: C10H17N3O6S
RETENTIONTIME: 8.86846
IONMODE: Positive
Links: MassBank KNA00123; CAS 70-18-8; CHEBI 16856; KEGG C00051; KNAPSACK C00001518; NIKKAJI J10.686K; PUBCHEM 3353;
Comment: PrecursorMz=309.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 28
115.9786	20
116.9992	18
130.1993	2
131.0034	3
144.0685	46
145.0767	35
146.0966	2
147.0847	1
150.2098	1
152.208	1
162.0602	310
163.0285	275
179.0095	939
180.045	999
204.9873	1
205.9757	2
215.2451	6
216.1971	14
217.1295	1
233.205	91
234.1068	243
245.1686	4
246.1561	16
272.414	2
273.1703	14
290.2277	10
291.1966	117
292.262	35

NAME: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 615.17
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(O)=O
INCHI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIKEY: InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N
COLLISIONENERGY: 35
FORMULA: C10H17N3O6S
RETENTIONTIME: 8.871438
IONMODE: Positive
Links: MassBank KNA00124; CAS 70-18-8; CHEBI 16856; KEGG C00051; KNAPSACK C00001518; NIKKAJI J10.686K; PUBCHEM 3353;
Comment: PrecursorMz=615.17, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 31
179.0739	32
211.2947	1
215.0459	8
216.1151	1
233.0892	21
233.6906	1
245.2388	5
273.3101	2
283.0648	1
290.2722	3
291.1879	1
308.1408	999
330.1684	1
355.2795	22
356.1899	24
357.1013	23
357.7104	1
410.161	1
411.2735	2
430.6231	1
431.3447	1
467.0936	3
484.2614	10
485.213	33
486.1888	33
503.0435	1
525.1736	1
543.3997	1
571.5148	1
596.3463	11
597.2496	9

NAME: L-Leucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)C[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 9.690845
IONMODE: Positive
Links: MassBank KNA00126; CAS 61-90-5; CHEBI 15603; KEGG C00123; KNAPSACK C00001377; NIKKAJI J1.167C; PUBCHEM 3423;
Comment: PrecursorMz=132.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
85.96785	999

NAME: L-Leucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)C[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 9.693882
IONMODE: Positive
Links: MassBank KNA00127; CAS 61-90-5; CHEBI 15603; KEGG C00123; KNAPSACK C00001377; NIKKAJI J1.167C; PUBCHEM 3423;
Comment: PrecursorMz=133.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
85.94061	150
87.0249	999
88.01071	10
90.23496	1
116.1576	2

NAME: L-Leucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.28
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)C[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 9.69791
IONMODE: Positive
Links: MassBank KNA00128; CAS 61-90-5; CHEBI 15603; KEGG C00123; KNAPSACK C00001377; NIKKAJI J1.167C; PUBCHEM 3423;
Comment: PrecursorMz=391.28, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 14
113.2368	1
121.0562	7
148.9823	999
167.0215	261
258.5137	7
260.093	23
260.8048	77
277.1816	1
279.0505	349
279.6743	1
308.2981	2
345.1978	1
356.1744	1
362.054	1

NAME: L-Cysteine Sulfinic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 154.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@H](C(O)=O)CS(O)=O
INCHI: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
INCHIKEY: InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO4S
RETENTIONTIME: 6.759372
IONMODE: Positive
Links: MassBank KNA00130; CAS 1115-65-7; CHEBI 16345; KEGG C00606; NIKKAJI J36.785K; PUBCHEM 3881;
Comment: PrecursorMz=154.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
72.11908	1
74.02284	16
88.10226	35
107.9753	152
113.0172	5
131.0021	1
135.8885	999
154.08	3

NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 168.99
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C=C(C(O)=O)OP(O)(O)=O
INCHI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
INCHIKEY: InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C3H5O6P
RETENTIONTIME: 7.035827
IONMODE: Positive
Links: MassBank KNA00134; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374;
Comment: PrecursorMz=168.99, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
86.03326	1
99.05637	1
123.0773	3
127.0381	5
128.0687	10
140.9129	2
145.1082	1
145.971	1
150.9324	999
151.7615	1

NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C=C(C(O)=O)OP(O)(O)=O
INCHI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
INCHIKEY: InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C3H5O6P
RETENTIONTIME: 7.04487
IONMODE: Positive
Links: MassBank KNA00135; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 27
57.01086	19
66.9043	1
71.91594	184
72.9183	25
82.93823	6
85.05127	1
88.97052	999
89.70085	1
92.0683	2
92.95874	4
98.9726	8
101.0519	13
107.2841	1
109.1653	7
111.0999	1
113.1952	1
114.9576	2
124.9649	8
126.0761	2
127.1738	1
129.0486	5
130.125	3
143.5958	1
144.2928	1
150.9842	2
153.0139	36
171.1271	3

NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.28
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C=C(C(O)=O)OP(O)(O)=O
INCHI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
INCHIKEY: InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C3H5O6P
RETENTIONTIME: 7.040287
IONMODE: Positive
Links: MassBank KNA00136; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374;
Comment: PrecursorMz=391.28, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 18
113.0984	2
120.942	5
149.0267	999
167.0096	262
221.138	1
258.4105	1
259.8073	12
260.7868	79
278.3727	25
279.125	272
300.8303	1
302.95	11
320.9374	4
363.0938	2
371.1041	1
372.9123	31
389.6311	1
390.6583	2

NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O)COP(O)(O)=O
INCHI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIKEY: InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C3H9O6P
RETENTIONTIME: 6.899745
IONMODE: Positive
Links: MassBank KNA00138; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 26
57.03024	17
67.10297	2
69.1613	1
71.97133	184
73.01006	24
74.96074	1
81.18178	1
83.06512	5
88.94334	999
91.93501	3
93.02174	3
98.17304	1
99.02072	10
100.0214	1
100.968	13
109.0614	5
114.9528	2
124.8979	2
126.1611	2
127.0889	1
129.211	5
129.9754	1
135.0684	1
144.2999	1
152.9949	6
171.1411	2

NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 173.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O)COP(O)(O)=O
INCHI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIKEY: InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C3H9O6P
RETENTIONTIME: 6.895142
IONMODE: Positive
Links: MassBank KNA00139; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393;
Comment: PrecursorMz=173.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 22
56.99676	4
72.01999	2
73.10781	1
74.48303	1
75.08583	24
81.05623	1
89.14526	7
90.09169	4
91.01172	1
98.92227	999
99.97339	1
102.0609	1
109.323	1
117.0759	1
126.9251	3
129.0665	1
131.8562	9
141.0187	1
143.0011	3
145.224	1
155.0045	35
156.1783	1

NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.28
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O)COP(O)(O)=O
INCHI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIKEY: InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C3H9O6P
RETENTIONTIME: 6.904208
IONMODE: Positive
Links: MassBank KNA00140; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393;
Comment: PrecursorMz=391.28, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 13
113.0488	4
121.0458	6
148.9917	999
167.0403	241
193.637	1
200.8495	2
258.85	2
259.6198	5
260.7246	80
279.103	311
318.2114	2
373.1557	8
379.9269	1

NAME: L-Homoserine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIKEY: InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.671312
IONMODE: Positive
Links: MassBank KNA00142; CAS 672-15-1; CHEBI 15699; KEGG C00263; KNAPSACK C00001366; NIKKAJI J9.199E; PUBCHEM 3561;
Comment: PrecursorMz=120.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
55.99477	7
73.9189	999
74.7915	1
83.99246	4
102.0181	443

NAME: L-Homoserine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 121.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIKEY: InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.674373
IONMODE: Positive
Links: MassBank KNA00143; CAS 672-15-1; CHEBI 15699; KEGG C00263; KNAPSACK C00001366; NIKKAJI J9.199E; PUBCHEM 3561;
Comment: PrecursorMz=121.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
56.9463	3
73.90753	259
75.0587	999
75.83466	4
102.9548	482

NAME: L-Cysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 122.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CS)C(O)=O
INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
INCHIKEY: InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO2S
RETENTIONTIME: 5.002458
IONMODE: Positive
Links: MassBank KNA00146; CAS 52-90-4; CHEBI 17561; KEGG C00097; KNAPSACK C00001351; NIKKAJI J9.167G; PUBCHEM 3397;
Comment: PrecursorMz=122.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
74.08653	2
74.77483	1
75.94012	389
86.88925	21
104.9594	999

NAME: Creatine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CN(C)C(N)=N
INCHI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIKEY: InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9N3O2
RETENTIONTIME: 5.017263
IONMODE: Positive
Links: MassBank KNA00151; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594;
Comment: PrecursorMz=132.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
86.155	2
87.12193	3
89.95152	999
114.0823	19
115.0475	12

NAME: Creatine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 263.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CN(C)C(N)=N
INCHI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIKEY: InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9N3O2
RETENTIONTIME: 5.02317
IONMODE: Positive
Links: MassBank KNA00152; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594;
Comment: PrecursorMz=263.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
90.10829	10
131.9723	999
244.9922	2

NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 116.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
INCHIKEY: InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H12N2O2
RETENTIONTIME: 3.962947
IONMODE: Positive
Links: MassBank KNA00154; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377;
Comment: PrecursorMz=116.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
69.9608	999
70.92339	7
75.01353	2
88.02423	10
98.01356	4

NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
INCHIKEY: InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H12N2O2
RETENTIONTIME: 3.959997
IONMODE: Positive
Links: MassBank KNA00155; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377;
Comment: PrecursorMz=133.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
70.05397	15
88.06422	1
97.11262	1
115.0309	999
115.9845	732

NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 265.19
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
INCHIKEY: InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H12N2O2
RETENTIONTIME: 3.966092
IONMODE: Positive
Links: MassBank KNA00156; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377;
Comment: PrecursorMz=265.19, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 16
115.0534	34
116.0775	35
133.1542	999
148.8532	1
156.2415	1
168.8481	1
177.3576	1
221.183	1
223.1635	1
223.9308	2
234.9991	1
238.202	2
246.4792	3
247.2341	20
250.398	1
265.2599	1

NAME: Guanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 136.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(N1)=Nc(n2)c(nc2)C(=O)1
INCHI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIKEY: InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H5N5O
RETENTIONTIME: 5.486912
IONMODE: Positive
Links: MassBank KNA00166; CAS 73-40-5; CHEBI 16235; KEGG C00242; KNAPSACK C00001501; NIKKAJI J9.344K; PUBCHEM 3541;
Comment: PrecursorMz=136.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
80.74412	122
87.90511	200
94.07564	233
107.1184	395
108.0475	999
108.9159	415
119.1375	402
135.8797	186

NAME: Guanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 152.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(N1)=Nc(n2)c(nc2)C(=O)1
INCHI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIKEY: InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H5N5O
RETENTIONTIME: 5.481198
IONMODE: Positive
Links: MassBank KNA00167; CAS 73-40-5; CHEBI 16235; KEGG C00242; KNAPSACK C00001501; NIKKAJI J9.344K; PUBCHEM 3541;
Comment: PrecursorMz=152.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
106.0217	5
107.1527	5
109.0435	62
110.0612	151
125.134	3
128.0333	3
135.0602	999
136.0143	7
152.0632	32
153.026	15

NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 182.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO3
RETENTIONTIME: 5.727508
IONMODE: Positive
Links: MassBank KNA00170; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382;
Comment: PrecursorMz=182.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
118.9672	2
123.0911	2
136.0765	274
141.0395	5
147.0817	5
159.1009	1
165.0684	999

NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 269.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO3
RETENTIONTIME: 5.730335
IONMODE: Positive
Links: MassBank KNA00171; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382;
Comment: PrecursorMz=269.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
136.9881	999
193.9802	1

NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 284.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO3
RETENTIONTIME: 5.734742
IONMODE: Positive
Links: MassBank KNA00172; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382;
Comment: PrecursorMz=284.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
134.1532	4
135.1769	4
136.1645	1
152.0557	999
152.9091	1
211.1444	1
212.317	1
239.1395	1

NAME: DOPA; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 198.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIKEY: InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO4
RETENTIONTIME: 5.499893
IONMODE: Positive
Links: MassBank KNA00175; CAS 59-92-7; CHEBI 15765; KEGG C00355; KNAPSACK C00001357; NIKKAJI J9.225H; PUBCHEM 3648;
Comment: PrecursorMz=198.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
135.1794	8
137.182	1
139.1236	12
152.122	451
153.0591	1
155.2088	1
162.2233	1
163.0522	8
181.0164	999

NAME: Inosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 269.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
INCHI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N4O5
RETENTIONTIME: 5.676265
IONMODE: Positive
Links: MassBank KNA00179; CAS 58-63-9; CHEBI 17596; KEGG C00294; KNAPSACK C00019692; NIKKAJI J1.388I; PUBCHEM 3588;
Comment: PrecursorMz=269.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
137.0071	999
193.9053	1
195.096	1
251.1694	1
252.0511	1

NAME: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 307.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIKEY: InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N
COLLISIONENERGY: 35
FORMULA: C20H32N6O12S2
RETENTIONTIME: 8.874732
IONMODE: Positive
Links: MassBank KNA00182; CAS 27025-41-8; CHEBI 17858; KEGG C00127; NIKKAJI J415.688I; PUBCHEM 3427;
Comment: PrecursorMz=307.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 70
98.88883	2
130.0268	791
131.0734	27
142.0338	3
145.1582	4
145.9166	4
147.7735	2
148.9957	2
162.0209	18
163.0795	1
176.9872	10
177.9505	2
178.9413	13
198.9854	7
209.0144	2
210.971	10
219.611	11
231.0306	46
232.0184	4
233.2336	16
234.0164	2
235.1492	14
238.2193	12
242.721	257
244.2177	9
245.1767	3
246.6487	27
252.41	2
255.5798	5
257.2189	11
260.7053	29
261.3603	5
262.1526	5
265.1867	3
266.9448	18
269.4954	214
270.2343	17
271.1601	1
275.6123	388
276.2181	38
288.1421	5
290.0297	15
290.8252	8
298.5536	628
299.1917	125
303.2436	1
308.2703	3
337.3387	7
339.1133	2
340.1397	8
355.1654	999
356.1557	110
364.2655	5
365.6529	4
381.1164	54
382.295	7
391.3517	5
409.1534	127
410.2922	15
421.9731	2
466.0671	28
467.1164	8
468.3575	4
475.1856	3
484.2072	500
485.3307	62
520.2733	12
538.1669	133
539.3144	34
551.2101	2

NAME: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 613.16
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIKEY: InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N
COLLISIONENERGY: 35
FORMULA: C20H32N6O12S2
RETENTIONTIME: 8.880677
IONMODE: Positive
Links: MassBank KNA00184; CAS 27025-41-8; CHEBI 17858; KEGG C00127; NIKKAJI J415.688I; PUBCHEM 3427;
Comment: PrecursorMz=613.16, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 32
177.19	1
179.2308	1
199.2685	1
209.047	6
211.2021	11
231.2167	10
235.1382	7
256.3361	2
257.2446	1
262.1395	1
274.249	1
280.3269	1
288.2971	5
298.2067	3
319.3406	1
322.1902	2
337.258	6
338.1794	1
340.294	2
355.1938	964
391.2701	1
409.2895	47
421.2502	1
466.2177	65
467.2198	1
484.125	999
520.3044	3
538.2554	26
550.3686	1
577.1929	2
595.219	215
595.8485	1

NAME: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 200.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 35
FORMULA: C15H22N6O5S
RETENTIONTIME: 4.14886
IONMODE: Positive
Links: MassBank KNA00186; CAS 29908-03-0; CHEBI 15414; KEGG C00019; KNAPSACK C00007347; NIKKAJI J23.293I; PUBCHEM 3321;
Comment: PrecursorMz=200.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
73.96178	57
74.97719	1
84.04864	13
102.0039	567
158.4351	1
159.0488	3
298.1461	999

NAME: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 226.95
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 35
FORMULA: C15H22N6O5S
RETENTIONTIME: 4.152638
IONMODE: Positive
Links: MassBank KNA00187; CAS 29908-03-0; CHEBI 15414; KEGG C00019; KNAPSACK C00007347; NIKKAJI J23.293I; PUBCHEM 3321;
Comment: PrecursorMz=226.95, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
90.91113	125
134.1651	1
144.1898	1
158.8855	999
170.0802	2
183.9864	1
209.0727	1
210.0344	1
211.1426	2

NAME: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 399.14
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 35
FORMULA: C15H22N6O5S
RETENTIONTIME: 4.145622
IONMODE: Positive
Links: MassBank KNA00188; CAS 29908-03-0; CHEBI 15414; KEGG C00019; KNAPSACK C00007347; NIKKAJI J23.293I; PUBCHEM 3321;
Comment: PrecursorMz=399.14, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
136.0701	38
145.0923	1
163.1435	6
250.0911	999
250.6917	5
264.1649	37
298.1442	453

NAME: Guanosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 284.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC(N)2
INCHI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N
COLLISIONENERGY: 35
FORMULA: C10H13N5O5
RETENTIONTIME: 5.518703
IONMODE: Positive
Links: MassBank KNA00192; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677;
Comment: PrecursorMz=284.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
135.1276	2
152.0667	999
152.9246	1

NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 284.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N5O6P
RETENTIONTIME: 9.760177
IONMODE: Positive
Links: MassBank KNA00194; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854;
Comment: PrecursorMz=284.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
134.0784	3
135.1627	2
152.0284	999
152.8687	1
211.309	1
212.187	1

NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 330.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N5O6P
RETENTIONTIME: 9.757262
IONMODE: Positive
Links: MassBank KNA00195; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854;
Comment: PrecursorMz=330.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 26
97.01694	14
119.0953	9
135.9759	667
136.7086	2
148.098	1
162.1273	4
174.3023	1
176.1579	6
177.012	17
178.1808	2
186.1448	3
187.292	1
190.1179	16
202.1443	2
204.0975	39
208.2012	3
214.0811	49
216.0343	2
220.1786	1
232.1006	91
250.189	58
270.0965	3
284.123	1
302.134	1
312.1152	999
330.1353	1

NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 331.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N5O6P
RETENTIONTIME: 9.763965
IONMODE: Positive
Links: MassBank KNA00196; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854;
Comment: PrecursorMz=331.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 36
97.0387	15
98.1674	1
119.2043	9
120.1508	1
136.1025	677
137.1293	71
148.196	2
159.1294	1
162.1315	3
173.2534	2
174.2142	1
176.202	6
177.0584	19
178.129	6
186.1002	3
187.1841	2
190.1354	14
191.1235	2
202.1473	2
204.1709	37
205.2361	7
208.2332	2
209.293	1
214.1277	42
215.1187	9
216.1265	2
232.1445	95
233.2452	21
250.1978	60
251.2245	14
270.1906	3
284.2145	2
302.3115	1
312.1663	999
313.1407	221
330.1671	1

NAME: AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 348.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N5O7P
RETENTIONTIME: 8.861453
IONMODE: Positive
Links: MassBank KNA00199; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322;
Comment: PrecursorMz=348.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
109.1005	1
119.0372	59
136.0284	999
137.0919	2
250.2114	3

NAME: NAD+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 372.54
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H28N7O14P2
RETENTIONTIME: 8.865598
IONMODE: Positive
Links: MassBank KNA00202; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305;
Comment: PrecursorMz=372.54, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 27
123.0128	494
136.0398	23
177.1413	1
232.189	17
273.1617	1
329.9538	2
335.2186	4
355.1177	1
363.6187	189
364.5931	3
410.153	45
415.2519	2
428.2117	3
469.0951	7
486.8799	4
490.1459	86
506.1317	9
508.1346	25
511.1439	1
524.0864	1
586.1606	21
590.668	1
604.0765	999
604.9845	3
609.159	8
622.0357	333
623.1312	1

NAME: NAD+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 664.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H28N7O14P2
RETENTIONTIME: 8.873013
IONMODE: Positive
Links: MassBank KNA00203; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305;
Comment: PrecursorMz=664.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
193.0547	2
215.8693	1
232.0946	57
250.219	3
312.1287	1
328.2046	1
330.1327	2
348.1872	8
371.0844	4
410.1737	10
428.11	46
444.1653	15
452.2413	1
524.0917	999
529.064	6
542.0558	805
542.7626	2

NAME: NAD+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 744.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H28N7O14P2
RETENTIONTIME: 8.86895
IONMODE: Positive
Links: MassBank KNA00204; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305;
Comment: PrecursorMz=744.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
232.2625	7
312.2443	2
330.1372	4
371.2132	1
410.1968	35
428.2453	3
469.1082	5
490.0648	88
506.1642	7
508.2056	22
524.149	2
586.0781	5
604.0148	999
604.6949	3
609.1606	1
622.0164	420
726.0486	6

NAME: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 405.57
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2
INCHI: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
INCHIKEY: InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-N
COLLISIONENERGY: 35
FORMULA: C23H38N7O17P3S
RETENTIONTIME: 13.649622
IONMODE: Positive
Links: MassBank KNA00207; CAS 72-89-9; CHEBI 15351; KEGG C00024; KNAPSACK C00007259; NIKKAJI J192.549K; PUBCHEM 3326;
Comment: PrecursorMz=405.57, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 53
120.0414	1
131.9206	2
136.0686	45
141.1051	2
159.0708	36
174.0954	4
187.3616	1
191.2491	1
201.0502	431
202.1775	2
208.9513	1
232.0525	1
243.1932	3
261.1086	3
264.1045	1
282.1031	1
285.2912	3
292.0683	1
303.2629	221
312.1517	27
323.3304	5
330.158	8
341.2247	15
359.156	1
366.711	1
367.3966	1
375.6997	7
376.5419	1
382.5032	28
383.2022	100
384.6721	127
386.2982	1
387.0537	1
396.68	99
397.8788	1
410.1018	19
428.0669	999
429.057	3
437.1705	1
469.9093	1
474.9021	1
479.3073	3
490.2278	2
508.0385	189
509.3626	1
556.2038	1
573.9402	1
592.1827	15
633.0615	2
657.1468	1
675.0979	8
691.0374	3
768.1474	1

NAME: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 810.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2
INCHI: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
INCHIKEY: InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-N
COLLISIONENERGY: 35
FORMULA: C23H38N7O17P3S
RETENTIONTIME: 13.6583
IONMODE: Positive
Links: MassBank KNA00208; CAS 72-89-9; CHEBI 15351; KEGG C00024; KNAPSACK C00007259; NIKKAJI J192.549K; PUBCHEM 3326;
Comment: PrecursorMz=810.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 37
232.2114	1
243.2087	6
261.2486	12
264.1992	1
273.2625	4
282.2247	1
285.348	3
286.377	1
303.2365	952
303.8557	1
312.1116	44
323.2829	3
330.1081	38
341.2134	2
383.0386	12
401.1263	202
410.1057	501
419.1782	2
428.0742	999
428.6789	4
437.0662	1
461.4141	1
474.9203	3
479.5062	1
489.9961	1
508.0961	21
512.1515	1
592.1902	21
609.9	11
620.1799	1
674.9911	8
690.6345	5
691.2442	7
712.1671	1
768.0065	3
792.2375	16
801.0533	1

NAME: NADP+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 372.54
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H29N7O17P3
RETENTIONTIME: 8.865598
IONMODE: Positive
Links: MassBank KNA00210; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308;
Comment: PrecursorMz=372.54, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 27
123.0128	494
136.0398	23
177.1413	1
232.189	17
273.1617	1
329.9538	2
335.2186	4
355.1177	1
363.6187	189
364.5931	3
410.153	45
415.2519	2
428.2117	3
469.0951	7
486.8799	4
490.1459	86
506.1317	9
508.1346	25
511.1439	1
524.0864	1
586.1606	21
590.668	1
604.0765	999
604.9845	3
609.159	8
622.0357	333
623.1312	1

NAME: NADP+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 664.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H29N7O17P3
RETENTIONTIME: 8.873013
IONMODE: Positive
Links: MassBank KNA00211; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308;
Comment: PrecursorMz=664.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
193.0547	2
215.8693	1
232.0946	57
250.219	3
312.1287	1
328.2046	1
330.1327	2
348.1872	8
371.0844	4
410.1737	10
428.11	46
444.1653	15
452.2413	1
524.0917	999
529.064	6
542.0558	805
542.7626	2

NAME: NADP+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 744.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H29N7O17P3
RETENTIONTIME: 8.86895
IONMODE: Positive
Links: MassBank KNA00212; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308;
Comment: PrecursorMz=744.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
232.2625	7
312.2443	2
330.1372	4
371.2132	1
410.1968	35
428.2453	3
469.1082	5
490.0648	88
506.1642	7
508.2056	22
524.149	2
586.0781	5
604.0148	999
604.6949	3
609.1606	1
622.0164	420
726.0486	6

NAME: CDP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 404.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
INCHI: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H15N3O11P2
RETENTIONTIME: 6.925992
IONMODE: Positive
Links: MassBank KNA00216; CAS 63-38-7; CHEBI 17239; KEGG C00112; NIKKAJI J150.290E; PUBCHEM 3412;
Comment: PrecursorMz=404.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 13
138.2927	1
162.1374	6
162.8289	1
180.1015	4
190.1106	17
190.9639	1
192.0346	16
208.0545	423
226.21	1
275.0884	1
288.0793	234
306.0286	999
376.0669	1

NAME: Ribitol; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 135.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC([H])(O)C([H])(O)C([H])(O)CO
INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIKEY: InChIKey=HEBKCHPVOIAQTA-ZXFHETKHNA-N
COLLISIONENERGY: 35
FORMULA: C5H12O5
RETENTIONTIME: 5.02619
IONMODE: Positive
Links: MassBank KNA00218; CAS 488-81-3; CHEBI 15963; KEGG C00474; KNAPSACK C00001171; NIKKAJI J6.033J; PUBCHEM 3757;
Comment: PrecursorMz=135.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 20
56.95272	175
58.93592	5
69.02629	32
71.04343	27
73.09149	21
75.15456	5
88.09047	2
89.04222	28
90.0612	30
98.95682	745
102.9849	15
106.9631	53
114.0136	19
115.3136	4
117.0168	999
119.1391	5
122.711	6
123.4068	4
125.0217	3
125.8399	2

NAME: Ribitol; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 153.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC([H])(O)C([H])(O)C([H])(O)CO
INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIKEY: InChIKey=HEBKCHPVOIAQTA-ZXFHETKHNA-N
COLLISIONENERGY: 35
FORMULA: C5H12O5
RETENTIONTIME: 5.02166
IONMODE: Positive
Links: MassBank KNA00219; CAS 488-81-3; CHEBI 15963; KEGG C00474; KNAPSACK C00001171; NIKKAJI J6.033J; PUBCHEM 3757;
Comment: PrecursorMz=153.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
56.98288	7
68.98668	4
71.05658	4
99.02092	80
112.0379	1
117.0172	102
134.9777	999

NAME: Ribitol; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 175.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC([H])(O)C([H])(O)C([H])(O)CO
INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIKEY: InChIKey=HEBKCHPVOIAQTA-ZXFHETKHNA-N
COLLISIONENERGY: 35
FORMULA: C5H12O5
RETENTIONTIME: 5.030595
IONMODE: Positive
Links: MassBank KNA00220; CAS 488-81-3; CHEBI 15963; KEGG C00474; KNAPSACK C00001171; NIKKAJI J6.033J; PUBCHEM 3757;
Comment: PrecursorMz=175.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 34
57.08639	5
57.85361	4
86.07027	5
87.95309	324
90.09564	2
99.08031	2
99.70709	3
105.0526	2
106.2534	17
107.201	4
112.0806	2
113.0837	8
115.9975	2
117.9681	101
119.04	48
122.0733	44
129.476	10
130.1064	328
131.9904	999
133.1305	305
134.1255	2
138.9451	4
142.0817	3
144.0815	25
145.2623	152
146.1467	167
147.198	27
157.0641	22
157.9738	36
159.1461	261
160.2102	113
171.9725	4
174.0778	14
175.1325	16

NAME: FAD; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 348.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C(C(CN(c54)C(=N6)C(C(=O)NC6=O)=Nc(cc(c(c5)C)C)4)O)(O)C(O)COP(OP(OCC(O1)C(C(C1n(c2)c(n3)c(c(N)nc3)n2)O)O)(O)=O)(O)=O
INCHI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIKEY: InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N
COLLISIONENERGY: 35
FORMULA: C27H33N9O15P2
RETENTIONTIME: 14.670973
IONMODE: Positive
Links: MassBank KNA00222; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318;
Comment: PrecursorMz=348.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
108.9709	1
118.9964	65
136.0449	999
137.0029	1
250.1421	4
268.2814	1
275.2661	3
330.1959	1

NAME: FAD; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 439.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C(C(CN(c54)C(=N6)C(C(=O)NC6=O)=Nc(cc(c(c5)C)C)4)O)(O)C(O)COP(OP(OCC(O1)C(C(C1n(c2)c(n3)c(c(N)nc3)n2)O)O)(O)=O)(O)=O
INCHI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIKEY: InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N
COLLISIONENERGY: 35
FORMULA: C27H33N9O15P2
RETENTIONTIME: 14.675383
IONMODE: Positive
Links: MassBank KNA00223; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318;
Comment: PrecursorMz=439.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 46
157.1349	1
172.16	3
173.0683	1
178.0807	1
198.1617	2
200.2723	2
212.1791	1
218.1226	1
224.269	1
226.1738	2
243.1292	87
244.3782	1
252.1834	3
253.2234	1
254.2406	2
255.2373	2
257.1772	1
267.152	1
268.1056	2
269.1989	1
270.3674	1
272.2346	1
280.1342	6
283.2281	1
285.2444	1
297.1384	36
298.3187	3
299.3809	1
311.2164	4
313.4161	1
323.2708	64
334.2823	8
341.1746	347
341.7912	2
351.5821	2
352.3074	5
359.2155	410
377.0901	1
378.2588	12
379.1753	7
394.3164	1
396.2022	289
397.2239	2
403.2266	20
421.2288	999
422.2468	29

NAME: FAD; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 786.16
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C(C(CN(c54)C(=N6)C(C(=O)NC6=O)=Nc(cc(c(c5)C)C)4)O)(O)C(O)COP(OP(OCC(O1)C(C(C1n(c2)c(n3)c(c(N)nc3)n2)O)O)(O)=O)(O)=O
INCHI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIKEY: InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N
COLLISIONENERGY: 35
FORMULA: C27H33N9O15P2
RETENTIONTIME: 14.679837
IONMODE: Positive
Links: MassBank KNA00224; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318;
Comment: PrecursorMz=786.16, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 20
243.1086	5
250.3478	1
267.8654	1
297.2845	1
323.3928	2
334.1003	4
341.2618	6
348.145	999
352.3407	1
359.3695	13
396.0714	12
403.2684	2
421.1725	26
422.2375	6
428.0212	3
428.6292	1
439.1545	527
612.882	1
743.2766	1
769.1393	5

NAME: Cytidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 112.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H13N3O5
RETENTIONTIME: 5.469123
IONMODE: Positive
Links: MassBank KNA00226; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758;
Comment: PrecursorMz=112.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
69.0083	240
82.91858	51
91.54212	464
94.03044	102
94.94865	999

NAME: Cytidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 244.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H13N3O5
RETENTIONTIME: 5.463027
IONMODE: Positive
Links: MassBank KNA00227; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758;
Comment: PrecursorMz=244.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
95.0528	1
111.9971	999
112.8221	1

NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 193.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
INCHIKEY: InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
COLLISIONENERGY: 35
FORMULA: C14H20N6O5S
RETENTIONTIME: 5.465912
IONMODE: Positive
Links: MassBank KNA00229; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323;
Comment: PrecursorMz=193.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
134.1254	14
136.0445	21
170.0849	999
170.7819	1
184.5479	52
250.1609	1
284.1517	4

NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 244.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
INCHIKEY: InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
COLLISIONENERGY: 35
FORMULA: C14H20N6O5S
RETENTIONTIME: 5.49817
IONMODE: Positive
Links: MassBank KNA00230; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323;
Comment: PrecursorMz=244.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
93.92226	1
95.03287	1
112.0183	999
112.8468	1

NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 385.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
INCHIKEY: InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
COLLISIONENERGY: 35
FORMULA: C14H20N6O5S
RETENTIONTIME: 5.501077
IONMODE: Positive
Links: MassBank KNA00231; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323;
Comment: PrecursorMz=385.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 14
119.068	9
134.0337	427
136.0021	703
148.0586	1
160.1161	1
176.0793	1
178.1707	1
186.1148	3
204.236	1
214.04	6
232.0666	67
250.0329	999
349.1023	1
367.1455	1

NAME: L-Valine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 118.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2
RETENTIONTIME: 5.476982
IONMODE: Positive
Links: MassBank KNA00233; CAS 72-18-4; CHEBI 16414; KEGG C00183; KNAPSACK C00001398; NIKKAJI J9.179K; PUBCHEM 3483;
Comment: PrecursorMz=118.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
71.97485	999

NAME: L-Valine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 152.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2
RETENTIONTIME: 5.474045
IONMODE: Positive
Links: MassBank KNA00234; CAS 72-18-4; CHEBI 16414; KEGG C00183; KNAPSACK C00001398; NIKKAJI J9.179K; PUBCHEM 3483;
Comment: PrecursorMz=152.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
108.9447	54
109.9528	175
134.9577	999
135.9942	10
151.9821	30
153.07	9

NAME: L-Valine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 303.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2
RETENTIONTIME: 5.479657
IONMODE: Positive
Links: MassBank KNA00235; CAS 72-18-4; CHEBI 16414; KEGG C00183; KNAPSACK C00001398; NIKKAJI J9.179K; PUBCHEM 3483;
Comment: PrecursorMz=303.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
135.0635	2
152.0677	999
152.824	1

NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 130.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O3
RETENTIONTIME: 4.689653
IONMODE: Positive
Links: MassBank KNA00237; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364;
Comment: PrecursorMz=130.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
56.01226	1
69.10981	1
74.1514	1
83.96809	999
84.93585	26
86.00738	1
87.08226	1
101.9913	92
112.1086	4
113.032	1

NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 147.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O3
RETENTIONTIME: 4.686712
IONMODE: Positive
Links: MassBank KNA00238; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364;
Comment: PrecursorMz=147.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
84.05609	5
101.1275	20
129.9676	999

NAME: L-Glutamine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 148.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H10N2O3
RETENTIONTIME: 4.693592
IONMODE: Positive
Links: MassBank KNA00239; CAS 56-85-9; CHEBI 18050; KEGG C00064; KNAPSACK C00001359; NIKKAJI J9.170G; PUBCHEM 3364;
Comment: PrecursorMz=148.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
84.19308	1
84.98244	5
101.0777	3
102.1298	16
120.0295	1
130.0335	82
130.9742	999

NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 188.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O2
RETENTIONTIME: 13.973803
IONMODE: Positive
Links: MassBank KNA00241; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378;
Comment: PrecursorMz=188.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
88.03664	1
117.1044	1
118.1379	9
142.0964	9
144.1654	108
146.0104	999
160.0602	5
170.0586	35

NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 205.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O2
RETENTIONTIME: 13.970943
IONMODE: Positive
Links: MassBank KNA00242; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378;
Comment: PrecursorMz=205.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
132.2019	1
159.1992	2
188.08	999

NAME: L-Tryptophan; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 206.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O2
RETENTIONTIME: 13.977045
IONMODE: Positive
Links: MassBank KNA00243; CAS 73-22-3; CHEBI 16828; KEGG C00078; KNAPSACK C00001396; NIKKAJI J9.181B; PUBCHEM 3378;
Comment: PrecursorMz=206.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
133.1199	1
160.1607	3
178.0574	1
188.9635	999
189.6581	3

NAME: Guanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 152.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(N1)=Nc(n2)c(nc2)C(=O)1
INCHI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIKEY: InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H5N5O
RETENTIONTIME: 5.474045
IONMODE: Positive
Links: MassBank KNA00246; CAS 73-40-5; CHEBI 16235; KEGG C00242; KNAPSACK C00001501; NIKKAJI J9.344K; PUBCHEM 3541;
Comment: PrecursorMz=152.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
108.9447	54
109.9528	175
134.9577	999
135.9942	10
151.9821	30
153.07	9

NAME: Guanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 303.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(N1)=Nc(n2)c(nc2)C(=O)1
INCHI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIKEY: InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H5N5O
RETENTIONTIME: 5.479657
IONMODE: Positive
Links: MassBank KNA00247; CAS 73-40-5; CHEBI 16235; KEGG C00242; KNAPSACK C00001501; NIKKAJI J9.344K; PUBCHEM 3541;
Comment: PrecursorMz=303.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
135.0635	2
152.0677	999
152.824	1

NAME: FAD; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 348.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C(C(CN(c54)C(=N6)C(C(=O)NC6=O)=Nc(cc(c(c5)C)C)4)O)(O)C(O)COP(OP(OCC(O1)C(C(C1n(c2)c(n3)c(c(N)nc3)n2)O)O)(O)=O)(O)=O
INCHI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIKEY: InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N
COLLISIONENERGY: 35
FORMULA: C27H33N9O15P2
RETENTIONTIME: 14.645267
IONMODE: Positive
Links: MassBank KNA00249; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318;
Comment: PrecursorMz=348.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
109.0778	1
118.9747	61
136.0203	999
136.9018	1
250.1463	4
306.2566	1

NAME: FAD; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 439.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C(C(CN(c54)C(=N6)C(C(=O)NC6=O)=Nc(cc(c(c5)C)C)4)O)(O)C(O)COP(OP(OCC(O1)C(C(C1n(c2)c(n3)c(c(N)nc3)n2)O)O)(O)=O)(O)=O
INCHI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIKEY: InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N
COLLISIONENERGY: 35
FORMULA: C27H33N9O15P2
RETENTIONTIME: 14.649282
IONMODE: Positive
Links: MassBank KNA00250; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318;
Comment: PrecursorMz=439.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 42
172.2232	2
173.1351	1
198.1571	1
200.1815	1
201.2345	1
210.2135	1
212.1508	1
224.3113	1
226.2322	2
236.2162	2
243.1657	87
252.1971	4
254.1614	4
255.2274	1
257.1442	1
267.227	1
268.1785	1
269.0368	1
272.8874	1
280.1895	6
281.289	1
295.0475	1
297.2291	37
298.2986	3
309.3693	1
311.2523	5
313.2575	1
323.1427	71
334.111	11
341.2335	372
352.171	7
359.199	434
378.0755	8
379.1447	8
393.1621	1
394.447	1
396.162	309
397.0894	2
403.108	23
421.11	999
422.0596	30
422.8976	1

NAME: FAD; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 786.17
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C(C(CN(c54)C(=N6)C(C(=O)NC6=O)=Nc(cc(c(c5)C)C)4)O)(O)C(O)COP(OP(OCC(O1)C(C(C1n(c2)c(n3)c(c(N)nc3)n2)O)O)(O)=O)(O)=O
INCHI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIKEY: InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N
COLLISIONENERGY: 35
FORMULA: C27H33N9O15P2
RETENTIONTIME: 14.653723
IONMODE: Positive
Links: MassBank KNA00251; CAS 146-14-5; CHEBI 16238; KEGG C00016; KNAPSACK C00001500; NIKKAJI J39.053D; PUBCHEM 3318;
Comment: PrecursorMz=786.17, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 23
243.0784	3
250.2102	1
290.3356	1
305.3307	1
306.9543	1
323.1116	2
334.1646	2
341.1381	6
348.1408	999
359.3138	10
379.116	2
396.233	9
403.0687	3
421.1639	25
422.1334	6
428.186	2
439.1382	505
439.7597	1
519.1133	1
535.2924	1
743.1601	1
767.9895	1
769.1323	6

NAME: L-(-)-Threonine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 102.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [H]C(C)(O)C([H])(N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.732117
IONMODE: Positive
Links: MassBank KNA00253; CAS 72-19-5; CHEBI 16857; KEGG C00188; KNAPSACK C00001394; NIKKAJI J21.883I; PUBCHEM 3488;
Comment: PrecursorMz=102.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
55.93586	999
56.8832	20
57.94038	9
58.89379	2
59.98481	8
60.93793	3
70.09284	2
73.87036	25
79.72829	1
81.52026	62
83.99068	699
85.03024	11
90.39986	21
93.64204	2
100.5417	3
101.908	23
146.4151	1

NAME: L-(-)-Threonine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [H]C(C)(O)C([H])(N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.729157
IONMODE: Positive
Links: MassBank KNA00254; CAS 72-19-5; CHEBI 16857; KEGG C00188; KNAPSACK C00001394; NIKKAJI J21.883I; PUBCHEM 3488;
Comment: PrecursorMz=120.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
56.03892	19
56.95454	1
73.93974	955
75.90981	1
83.99388	6
101.9102	999

NAME: L-(-)-Threonine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 121.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [H]C(C)(O)C([H])(N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.736683
IONMODE: Positive
Links: MassBank KNA00255; CAS 72-19-5; CHEBI 16857; KEGG C00188; KNAPSACK C00001394; NIKKAJI J21.883I; PUBCHEM 3488;
Comment: PrecursorMz=121.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
56.03907	2
56.93278	4
73.97937	254
75.07889	673
84.98428	2
103.0599	999

NAME: L-(+)-Lysine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 147.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIKEY: InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N2O2
RETENTIONTIME: 3.955927
IONMODE: Positive
Links: MassBank KNA00258; CAS 56-87-1; CHEBI 18019; KEGG C00047; KNAPSACK C00001378; NIKKAJI J9.176F; PUBCHEM 3349;
Comment: PrecursorMz=147.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
83.98224	42
101.0626	2
129.4028	155
130.0137	999

NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 114.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 35
FORMULA: C9H14N4O3
RETENTIONTIME: 3.988485
IONMODE: Positive
Links: MassBank KNA00261; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676;
Comment: PrecursorMz=114.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 19
71.99394	132
73.05952	10
90.10586	24
90.99253	15
105.3428	171
106.2214	8
110.0034	138
134.296	6
138.0382	19
152.0647	191
154.072	2
156.1239	999
157.1071	31
180.074	521
181.1599	33
182.0653	57
198.0679	735
199.1559	27
210.25	11

NAME: L-Carnosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 227.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 35
FORMULA: C9H14N4O3
RETENTIONTIME: 3.991292
IONMODE: Positive
Links: MassBank KNA00263; CAS 305-84-0; CHEBI 15727; KEGG C00386; NIKKAJI J5.496H; PUBCHEM 3676;
Comment: PrecursorMz=227.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 16
83.05002	1
90.05074	1
93.0486	1
110.0011	137
137.9816	47
152.182	2
154.2012	4
156.0725	90
164.1878	2
180.0774	100
181.1244	20
182.1903	4
192.1177	22
198.2188	10
209.1038	218
210.0672	999

NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 165.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO3
RETENTIONTIME: 5.755653
IONMODE: Positive
Links: MassBank KNA00265; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382;
Comment: PrecursorMz=165.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
109.0565	11
119.0943	276
119.9971	1
121.0203	10
123.0374	351
132.2114	1
133.0232	6
137.1274	23
144.6657	1
147.0332	999

NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 182.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO3
RETENTIONTIME: 5.748877
IONMODE: Positive
Links: MassBank KNA00266; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382;
Comment: PrecursorMz=182.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
119.112	2
123.1327	2
136.124	274
141.1022	3
147.0703	5
159.0883	1
165.0527	999

NAME: L-Tyrosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 183.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO3
RETENTIONTIME: 5.751772
IONMODE: Positive
Links: MassBank KNA00267; CAS 60-18-4; CHEBI 17895; KEGG C00082; KNAPSACK C00001397; NIKKAJI J9.173A; PUBCHEM 3382;
Comment: PrecursorMz=183.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
123.9809	2
136.1002	34
137.0562	255
138.7688	1
140.801	3
141.8745	47
147.8763	6
159.9541	1
165.9819	999
166.5885	3

NAME: NADH; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 333.57
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C(C5)=CN(C=C5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N
COLLISIONENERGY: 35
FORMULA: C21H29N7O14P2
RETENTIONTIME: 9.532405
IONMODE: Positive
Links: MassBank KNA00269; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306;
Comment: PrecursorMz=333.57, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 27
136.0353	61
178.0711	2
232.1071	2
301.1725	10
302.1489	21
312.1807	2
316.2256	4
319.121	22
320.2123	7
321.332	1
325.1018	999
326.9247	1
328.0917	1
348.1006	40
354.086	2
372.1991	7
398.2007	4
400.1295	10
415.5042	1
416.203	1
468.0854	1
496.1671	30
514.056	42
515.1982	1
531.072	2
531.971	1
542.2195	1

NAME: NADH; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 334.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C(C5)=CN(C=C5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N
COLLISIONENERGY: 35
FORMULA: C21H29N7O14P2
RETENTIONTIME: 9.539955
IONMODE: Positive
Links: MassBank KNA00270; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306;
Comment: PrecursorMz=334.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 32
136.1539	55
137.1034	3
178.1802	1
232.2356	1
301.2102	7
302.223	21
303.211	2
312.2092	1
316.2224	3
319.2035	17
320.1908	8
321.2606	1
325.2292	999
326.1717	3
327.1131	1
330.2684	1
348.1754	31
349.3176	2
354.1753	1
372.222	5
373.1393	1
398.21	2
400.0538	8
401.154	1
416.1739	1
468.2541	1
496.1103	21
497.1771	4
514.0464	29
515.142	5
531.278	1
532.1702	1

NAME: NADH; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 666.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C(C5)=CN(C=C5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N
COLLISIONENERGY: 35
FORMULA: C21H29N7O14P2
RETENTIONTIME: 9.53587
IONMODE: Positive
Links: MassBank KNA00271; CAS 58-68-4; CHEBI 16908; KEGG C00004; KNAPSACK C00019343; NIKKAJI J213.546I; PUBCHEM 3306;
Comment: PrecursorMz=666.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
302.2789	1
319.1989	1
348.2571	23
496.2472	1
514.2549	14
530.9837	1
631.1578	1
649.1255	999

NAME: Taurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 126.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)(=O)=O
INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIKEY: InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO3S
RETENTIONTIME: 4.763583
IONMODE: Positive
Links: MassBank KNA00273; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544;
Comment: PrecursorMz=126.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
105.1426	1
108.01	999
109.0358	4

NAME: Taurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 148.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)(=O)=O
INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIKEY: InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO3S
RETENTIONTIME: 4.766972
IONMODE: Positive
Links: MassBank KNA00274; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544;
Comment: PrecursorMz=148.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
83.97649	39
102.0108	179
129.9833	999
131.0122	7

NAME: Taurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 251.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)(=O)=O
INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIKEY: InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO3S
RETENTIONTIME: 4.7701
IONMODE: Positive
Links: MassBank KNA00275; CAS 107-35-7; CHEBI 15891; KEGG C00245; NIKKAJI J5.056C; PUBCHEM 3544;
Comment: PrecursorMz=251.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
108.0231	11
125.9175	999
160.0549	2
233.1399	1

NAME: L-Glutamic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 130.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO4
RETENTIONTIME: 4.82889
IONMODE: Positive
Links: MassBank KNA00277; CAS 56-86-0; CHEBI 16015; KEGG C00025; KNAPSACK C00001358; NIKKAJI J9.171E; PUBCHEM 3327;
Comment: PrecursorMz=130.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
83.97417	999
86.02332	4
88.85566	2
102.0863	16
109.2157	1
118.0714	1

NAME: L-Glutamic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 148.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO4
RETENTIONTIME: 4.82156
IONMODE: Positive
Links: MassBank KNA00278; CAS 56-86-0; CHEBI 16015; KEGG C00025; KNAPSACK C00001358; NIKKAJI J9.171E; PUBCHEM 3327;
Comment: PrecursorMz=148.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
83.9944	47
102.0367	221
129.9979	999
131.0334	9

NAME: Uridine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 113.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H12N2O6
RETENTIONTIME: 9.209723
IONMODE: Positive
Links: MassBank KNA00281; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593;
Comment: PrecursorMz=113.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 14
55.08744	33
58.00876	246
67.06381	104
69.02991	178
69.92023	595
71.8986	56
73.14058	51
84.98267	325
92.32616	999
94.89037	438
95.96368	437
98.06653	33
101.2492	133
104.0586	149

NAME: Uridine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H12N2O6
RETENTIONTIME: 9.214213
IONMODE: Positive
Links: MassBank KNA00282; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 23
57.02907	20
71.99078	183
73.02235	21
80.9175	1
83.02034	4
85.09596	1
88.9854	999
92.06606	4
93.07149	4
99.14061	1
100.1656	1
101.0532	15
107.1522	1
108.9596	6
113.0384	1
115.2461	1
129.0983	8
129.9879	2
135.2149	1
143.0781	1
153.0626	4
154.0418	1
171.1075	3

NAME: Uridine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 245.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H12N2O6
RETENTIONTIME: 9.20507
IONMODE: Positive
Links: MassBank KNA00283; CAS 58-96-8; CHEBI 16704; KEGG C00299; KNAPSACK C00019674; NIKKAJI J4.593D; PUBCHEM 3593;
Comment: PrecursorMz=245.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
94.9614	1
96.05234	1
97.03896	6
112.9781	999
115.0632	3
133.038	8
171.1718	1
215.1034	1
227.1148	9

NAME: DOPA; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 198.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIKEY: InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO4
RETENTIONTIME: 5.485563
IONMODE: Positive
Links: MassBank KNA00285; CAS 59-92-7; CHEBI 15765; KEGG C00355; KNAPSACK C00001357; NIKKAJI J9.225H; PUBCHEM 3648;
Comment: PrecursorMz=198.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
135.0976	8
139.0529	11
152.1232	455
162.9386	7
181.0489	999

NAME: NAD+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 198.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H28N7O14P2
RETENTIONTIME: 8.877708
IONMODE: Positive
Links: MassBank KNA00289; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305;
Comment: PrecursorMz=198.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
135.1357	10
139.1222	10
152.0807	443
162.9047	9
181.0432	999

NAME: NAD+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 244.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H28N7O14P2
RETENTIONTIME: 8.88548
IONMODE: Positive
Links: MassBank KNA00290; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305;
Comment: PrecursorMz=244.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 11
93.98422	1
94.79733	2
111.9505	999
140.956	1
160.9706	1
187.0972	1
199.9493	1
203.0382	1
207.4878	1
215.9061	1
226.1656	3

NAME: NAD+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 332.56
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C(O1)C(O)C(O)C(COP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H28N7O14P2
RETENTIONTIME: 8.880675
IONMODE: Positive
Links: MassBank KNA00291; CAS 53-84-9; CHEBI 15846; KEGG C00003; KNAPSACK C00007256; NIKKAJI J136.554A; PUBCHEM 3305;
Comment: PrecursorMz=332.56, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 25
96.01846	2
97.05771	1
105.9879	6
122.9928	852
123.8621	1
136.0633	46
193.2541	1
219.0703	1
232.2384	61
250.2934	1
312.4861	1
317.3014	2
348.2411	2
371.1294	2
389.0834	1
410.24	5
428.2047	30
444.2611	7
506.0408	1
511.0717	1
524.1146	687
524.7648	1
529.1315	5
542.037	999
542.9872	1

NAME: Cytidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 244.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H13N3O5
RETENTIONTIME: 5.4666
IONMODE: Positive
Links: MassBank KNA00294; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758;
Comment: PrecursorMz=244.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
94.05458	1
94.99088	1
111.9774	999

NAME: Cytidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 487.18
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N
COLLISIONENERGY: 35
FORMULA: C9H13N3O5
RETENTIONTIME: 5.472207
IONMODE: Positive
Links: MassBank KNA00295; CAS 65-46-3; CHEBI 17562; KEGG C00475; NIKKAJI J4.837B; PUBCHEM 3758;
Comment: PrecursorMz=487.18, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
244.0407	999
244.6756	1
355.0099	2
376.3021	1

NAME: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(C1)CC(N1)C(O)=O
INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
INCHIKEY: InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO3
RETENTIONTIME: 4.81726
IONMODE: Positive
Links: MassBank KNA00297; CAS 51-35-4; CHEBI 18240; KEGG C01015; KNAPSACK C00001370; NIKKAJI J148.015D; PUBCHEM 4260;
Comment: PrecursorMz=132.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
67.92799	30
85.98813	999
95.42519	1
96.03973	7
114.0686	36

NAME: 4-Hydroxy-L-proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(C1)CC(N1)C(O)=O
INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
INCHIKEY: InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO3
RETENTIONTIME: 4.820187
IONMODE: Positive
Links: MassBank KNA00298; CAS 51-35-4; CHEBI 18240; KEGG C01015; KNAPSACK C00001370; NIKKAJI J148.015D; PUBCHEM 4260;
Comment: PrecursorMz=133.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
68.1183	14
68.94345	30
86.02858	315
87.02287	999
87.95998	3
97.00462	2
114.9809	42

NAME: L-Methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 150.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CCSC)C(O)=O
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2S
RETENTIONTIME: 5.546192
IONMODE: Positive
Links: MassBank KNA00301; CAS 63-68-3; CHEBI 16643; KEGG C00073; KNAPSACK C00001379; NIKKAJI J9.174J; PUBCHEM 3373;
Comment: PrecursorMz=150.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
56.07061	18
61.00966	1
74.06326	1
102.0844	18
103.9694	398
132.9508	999

NAME: L-Methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 193.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CCSC)C(O)=O
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2S
RETENTIONTIME: 5.55198
IONMODE: Positive
Links: MassBank KNA00302; CAS 63-68-3; CHEBI 16643; KEGG C00073; KNAPSACK C00001379; NIKKAJI J9.174J; PUBCHEM 3373;
Comment: PrecursorMz=193.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
87.98898	1
134.063	13
136.0533	19
170.0518	999
170.7867	2
174.1874	1
184.5391	46
250.2391	1
284.158	4

NAME: L-Methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 268.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CCSC)C(O)=O
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H11NO2S
RETENTIONTIME: 5.548908
IONMODE: Positive
Links: MassBank KNA00303; CAS 63-68-3; CHEBI 16643; KEGG C00073; KNAPSACK C00001379; NIKKAJI J9.174J; PUBCHEM 3373;
Comment: PrecursorMz=268.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
119.0855	1
136.0083	999
250.1832	1

NAME: Adenosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 268.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H13N5O4
RETENTIONTIME: 5.497798
IONMODE: Positive
Links: MassBank KNA00306; CAS 58-61-7; CHEBI 16335; KEGG C00212; KNAPSACK C00007444; NIKKAJI J4.501B; PUBCHEM 3512;
Comment: PrecursorMz=268.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
119.0498	1
136.0259	999
136.8551	1

NAME: Inosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 137.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
INCHI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N4O5
RETENTIONTIME: 5.662408
IONMODE: Positive
Links: MassBank KNA00309; CAS 58-63-9; CHEBI 17596; KEGG C00294; KNAPSACK C00019692; NIKKAJI J1.388I; PUBCHEM 3588;
Comment: PrecursorMz=137.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
57.0089	88
59.03449	19
67.03027	13
71.08792	33
81.07777	815
93.99881	213
95.10167	999
101.0492	12
104.8768	9
109.065	83
109.9824	87
111.0361	11
119.0561	674
120.0957	12
121.5788	8
122.2285	13
137.0335	21

NAME: Inosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 269.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
INCHI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N4O5
RETENTIONTIME: 5.657843
IONMODE: Positive
Links: MassBank KNA00311; CAS 58-63-9; CHEBI 17596; KEGG C00294; KNAPSACK C00019692; NIKKAJI J1.388I; PUBCHEM 3588;
Comment: PrecursorMz=269.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
136.177	108
137.0307	999
137.8419	1
194.2124	1
221.1379	1
251.0604	1
252.0837	1

NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 193.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
INCHIKEY: InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
COLLISIONENERGY: 35
FORMULA: C14H20N6O5S
RETENTIONTIME: 5.482233
IONMODE: Positive
Links: MassBank KNA00313; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323;
Comment: PrecursorMz=193.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
88.00888	1
134.0938	15
136.0586	21
170.0648	999
170.7869	2
184.5349	47
250.085	1
284.0652	5

NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 268.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
INCHIKEY: InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
COLLISIONENERGY: 35
FORMULA: C14H20N6O5S
RETENTIONTIME: 5.485173
IONMODE: Positive
Links: MassBank KNA00314; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323;
Comment: PrecursorMz=268.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
118.9871	1
136.0468	999
136.8333	1

NAME: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 385.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
INCHIKEY: InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
COLLISIONENERGY: 35
FORMULA: C14H20N6O5S
RETENTIONTIME: 5.487885
IONMODE: Positive
Links: MassBank KNA00315; CAS 979-92-0; CHEBI 16680; KEGG C00021; KNAPSACK C00007230; NIKKAJI J14.397I; PUBCHEM 3323;
Comment: PrecursorMz=385.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 14
119.0934	7
134.0091	436
136.0741	699
144.0579	1
148.1092	1
160.1862	2
174.2753	1
178.256	1
186.1444	2
204.3067	1
214.2392	4
222.2635	1
232.0661	63
250.0438	999

NAME: 4-Aminobutanoic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 104.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCC(O)=O
INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIKEY: InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2
RETENTIONTIME: 4.46217
IONMODE: Positive
Links: MassBank KNA00317; CAS 56-12-2; CHEBI 30566; KAPPAVIEW KPC00193; KEGG C00334; KNAPSACK C00001337; LIPIDMAPS LMFA01100039; NIKKAJI J1.375G; PUBCHEM SID;
Comment: PrecursorMz=104.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 3
69.09637	1
86.01868	369
86.95254	999

NAME: L-Isoleucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC[C@H](C)[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 6.2087
IONMODE: Positive
Links: MassBank KNA00321; CAS 73-32-5; CHEBI 17191; KEGG C00407; KNAPSACK C00001374; NIKKAJI J2.818E; PUBCHEM 3697;
Comment: PrecursorMz=132.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
69.0226	2
86.03293	999

NAME: L-Isoleucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC[C@H](C)[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 6.211627
IONMODE: Positive
Links: MassBank KNA00322; CAS 73-32-5; CHEBI 17191; KEGG C00407; KNAPSACK C00001374; NIKKAJI J2.818E; PUBCHEM 3697;
Comment: PrecursorMz=133.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
61.10768	2
70.16738	4
85.9281	203
86.97588	999
88.04761	22
88.82475	2
103.9856	2
104.9517	2

NAME: Tyramine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 121.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCc(c1)ccc(O)c1
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H11NO
RETENTIONTIME: 5.508388
IONMODE: Positive
Links: MassBank KNA00325; CAS 51-67-2; CHEBI 15760; KEGG C00483; KNAPSACK C00001435; NIKKAJI J4.123H; PUBCHEM 3766;
Comment: PrecursorMz=121.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
52.88932	1
54.47939	1
76.9566	17
78.9757	4
91.02808	108
92.97766	999
95.0909	1
103.0847	104
104.08	1
117.9603	1

NAME: Tyramine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 138.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCc(c1)ccc(O)c1
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H11NO
RETENTIONTIME: 5.505473
IONMODE: Positive
Links: MassBank KNA00326; CAS 51-67-2; CHEBI 15760; KEGG C00483; KNAPSACK C00001435; NIKKAJI J4.123H; PUBCHEM 3766;
Comment: PrecursorMz=138.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
120.9555	999

NAME: Tyramine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 308.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCc(c1)ccc(O)c1
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H11NO
RETENTIONTIME: 5.51115
IONMODE: Positive
Links: MassBank KNA00327; CAS 51-67-2; CHEBI 15760; KEGG C00483; KNAPSACK C00001435; NIKKAJI J4.123H; PUBCHEM 3766;
Comment: PrecursorMz=308.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 62
116.0475	19
130.0656	69
131.1478	6
132.1113	1
144.0917	37
145.1912	1
146.1008	1
162.0325	295
171.2153	3
177.0357	1
179.0317	999
180.0898	1
199.0431	1
205.0761	1
215.0203	8
231.2418	2
233.0136	178
234.079	1
234.9409	1
238.0887	1
238.7081	1
242.8616	21
243.7795	7
245.1686	12
246.983	1
256.1938	1
257.1715	1
260.7211	2
261.6519	1
267.4005	2
269.7023	11
270.4909	14
272.1332	13
273.1047	1
275.6692	19
276.4402	20
279.1346	2
290.1768	60
291.2627	18
298.8802	67
299.6417	16
332.3007	1
355.1534	62
356.1443	22
357.1239	19
381.0053	3
382.0939	1
383.0133	1
409.258	10
410.2355	5
411.2766	4
466.1388	2
467.1158	1
468.1461	1
468.9227	1
484.127	30
485.2478	20
486.3073	10
520.3327	1
538.2603	6
539.1966	5
540.1269	3

NAME: L-Cysteine Sulfinic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 154.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@H](C(O)=O)CS(O)=O
INCHI: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
INCHIKEY: InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO4S
RETENTIONTIME: 6.747752
IONMODE: Positive
Links: MassBank KNA00333; CAS 1115-65-7; CHEBI 16345; KEGG C00606; NIKKAJI J36.785K; PUBCHEM 3881;
Comment: PrecursorMz=154.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
72.06664	1
74.04836	15
87.9789	34
107.9842	154
113.0225	3
135.8723	999
154.1005	1

NAME: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 154.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
INCHIKEY: InChIKey=NBSCHQHZLSJFNQ-DVKNGEFBSA-N
COLLISIONENERGY: 35
FORMULA: C6H13O9P
RETENTIONTIME: 6.770678
IONMODE: Positive
Links: MassBank KNA00337; CHEBI 17665; KEGG C00668; PUBCHEM 3937;
Comment: PrecursorMz=154.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
72.07555	1
74.04661	15
87.98204	34
108.0556	148
112.9805	3
135.9074	999
153.9921	1

NAME: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
INCHIKEY: InChIKey=NBSCHQHZLSJFNQ-DVKNGEFBSA-N
COLLISIONENERGY: 35
FORMULA: C6H13O9P
RETENTIONTIME: 6.775172
IONMODE: Positive
Links: MassBank KNA00338; CHEBI 17665; KEGG C00668; PUBCHEM 3937;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 24
56.98576	15
71.90012	178
72.96892	21
83.0127	5
85.08469	1
88.94754	999
92.04347	3
92.87245	2
99.0697	1
100.0018	1
100.9579	12
105.0593	1
109.1275	5
115.1145	1
124.8984	3
126.1156	1
126.9844	1
129.3071	6
130.082	8
135.1249	2
142.1134	1
153.0713	4
154.1107	1
171.0933	1

NAME: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 261.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
INCHIKEY: InChIKey=NBSCHQHZLSJFNQ-DVKNGEFBSA-N
COLLISIONENERGY: 35
FORMULA: C6H13O9P
RETENTIONTIME: 6.779527
IONMODE: Positive
Links: MassBank KNA00339; CHEBI 17665; KEGG C00668; PUBCHEM 3937;
Comment: PrecursorMz=261.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 21
85.01967	1
98.9465	13
127.0517	5
143.0787	1
145.1361	3
147.2232	1
158.2185	1
159.3215	1
171.2624	1
179.1438	3
182.9174	2
186.358	1
205.1961	1
207.0369	20
224.9659	114
232.3087	1
236.5442	1
242.9275	999
243.5942	2
246.5994	1
261.2886	1

NAME: L-Homoserine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIKEY: InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.668008
IONMODE: Positive
Links: MassBank KNA00341; CAS 672-15-1; CHEBI 15699; KEGG C00263; KNAPSACK C00001366; NIKKAJI J9.199E; PUBCHEM 3561;
Comment: PrecursorMz=120.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
56.06336	6
73.98309	999
84.0451	4
101.962	452

NAME: L-Homoserine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 121.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIKEY: InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO3
RETENTIONTIME: 4.670923
IONMODE: Positive
Links: MassBank KNA00342; CAS 672-15-1; CHEBI 15699; KEGG C00263; KNAPSACK C00001366; NIKKAJI J9.199E; PUBCHEM 3561;
Comment: PrecursorMz=121.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
55.97492	2
56.94563	7
73.99915	350
74.94136	999
84.03345	3
85.06724	8
102.9798	752

NAME: D-2-Aminobutyric acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 104.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CCC(N)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
INCHIKEY: InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2
RETENTIONTIME: 5.040762
IONMODE: Positive
Links: MassBank KNA00349; CAS 2623-91-8; CHEBI 28797; HMDB HMDB00650; KEGG C02261; LIPIDMAPS LMFA01100043; NIKKAJI J1.815E; PUBCHEM SID;
Comment: PrecursorMz=104.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
57.95463	999
75.77039	1

NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C[C@@H](N)C(O)=O
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H8N2O3
RETENTIONTIME: 4.599132
IONMODE: Positive
Links: MassBank KNA00353; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452;
Comment: PrecursorMz=133.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
70.01919	2
74.03203	4
86.92216	999
87.92691	31
97.9628	1
114.8385	14
115.9608	73

NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 134.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C[C@@H](N)C(O)=O
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H8N2O3
RETENTIONTIME: 4.606443
IONMODE: Positive
Links: MassBank KNA00354; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452;
Comment: PrecursorMz=134.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 11
73.9574	1
74.87503	4
86.99933	306
87.97597	999
89.00713	25
98.98474	3
105.86	2
113.14	1
115.1029	2
115.8165	24
116.9425	96

NAME: L-Asparagine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 265.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)C[C@@H](N)C(O)=O
INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H8N2O3
RETENTIONTIME: 4.601878
IONMODE: Positive
Links: MassBank KNA00355; CAS 70-47-3; CHEBI 17196; KEGG C00152; KNAPSACK C00001341; NIKKAJI J9.178B; PUBCHEM 3452;
Comment: PrecursorMz=265.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 21
83.02135	1
87.05234	9
88.09567	1
111.0561	1
116.0202	4
133.0982	999
141.0914	1
144.0346	1
170.9612	1
178.168	2
193.8512	1
204.0051	1
219.2877	6
222.2917	4
224.0682	3
230.3204	1
234.1814	2
247.202	2
249.2094	1
265.1407	1
267.117	1

NAME: L-Leucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)C[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 9.692332
IONMODE: Positive
Links: MassBank KNA00361; CAS 61-90-5; CHEBI 15603; KEGG C00123; KNAPSACK C00001377; NIKKAJI J1.167C; PUBCHEM 3423;
Comment: PrecursorMz=132.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
86.04077	999

NAME: L-Leucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)C[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 9.695267
IONMODE: Positive
Links: MassBank KNA00362; CAS 61-90-5; CHEBI 15603; KEGG C00123; KNAPSACK C00001377; NIKKAJI J1.167C; PUBCHEM 3423;
Comment: PrecursorMz=133.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
86.0284	207
87.00304	999
87.97848	24
114.8645	4

NAME: L-Leucine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: CC(C)C[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N
COLLISIONENERGY: 35
FORMULA: C6H13NO2
RETENTIONTIME: 9.6995
IONMODE: Positive
Links: MassBank KNA00363; CAS 61-90-5; CHEBI 15603; KEGG C00123; KNAPSACK C00001377; NIKKAJI J1.167C; PUBCHEM 3423;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 22
55.0658	2
57.01137	15
66.83615	1
71.91789	178
72.89018	21
82.9637	5
88.91205	999
92.09442	2
92.91006	3
101.0289	12
109.0399	8
115.1081	1
125.1665	1
126.1605	2
127.4922	1
129.1362	5
130.0188	6
135.216	1
153.131	3
154.0737	1
156.2446	2
171.4053	2

NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C=C(C(O)=O)OP(O)(O)=O
INCHI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
INCHIKEY: InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C3H5O6P
RETENTIONTIME: 6.996967
IONMODE: Positive
Links: MassBank KNA00365; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374;
Comment: PrecursorMz=132.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
86.01055	999
86.80795	1

NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 168.99
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C=C(C(O)=O)OP(O)(O)=O
INCHI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
INCHIKEY: InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C3H5O6P
RETENTIONTIME: 7.000398
IONMODE: Positive
Links: MassBank KNA00366; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374;
Comment: PrecursorMz=168.99, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
86.1581	1
122.9462	1
127.0206	1
128.0579	2
150.9209	999
168.905	1

NAME: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.28
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: C=C(C(O)=O)OP(O)(O)=O
INCHI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
INCHIKEY: InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C3H5O6P
RETENTIONTIME: 7.004857
IONMODE: Positive
Links: MassBank KNA00367; CAS 138-08-9; CHEBI 18021; KEGG C00074; KNAPSACK C00000798; NIKKAJI J9.706C; PUBCHEM 3374;
Comment: PrecursorMz=391.28, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 19
113.114	1
120.9901	8
148.9722	999
149.6997	2
166.9833	239
241.0385	1
247.0258	1
250.6429	1
257.2913	1
258.9187	3
259.8824	15
260.8153	88
278.9921	313
279.6779	1
302.9232	9
310.9447	1
320.9589	3
354.9412	1
372.9091	25

NAME: L-Cysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 122.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: N[C@@H](CS)C(O)=O
INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
INCHIKEY: InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO2S
RETENTIONTIME: 5.022447
IONMODE: Positive
Links: MassBank KNA00370; CAS 52-90-4; CHEBI 17561; KEGG C00097; KNAPSACK C00001351; NIKKAJI J9.167G; PUBCHEM 3397;
Comment: PrecursorMz=122.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
58.91027	2
75.91352	365
86.9335	23
104.9802	999

NAME: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 200.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 35
FORMULA: C15H22N6O5S
RETENTIONTIME: 4.125965
IONMODE: Positive
Links: MassBank KNA00373; CAS 29908-03-0; CHEBI 15414; KEGG C00019; KNAPSACK C00007347; NIKKAJI J23.293I; PUBCHEM 3321;
Comment: PrecursorMz=200.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
73.98219	51
84.04603	14
85.07451	1
100.0607	1
101.9484	543
136.0932	1
159.047	3
298.1396	999

NAME: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 298.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 35
FORMULA: C15H22N6O5S
RETENTIONTIME: 4.129168
IONMODE: Positive
Links: MassBank KNA00374; CAS 29908-03-0; CHEBI 15414; KEGG C00019; KNAPSACK C00007347; NIKKAJI J23.293I; PUBCHEM 3321;
Comment: PrecursorMz=298.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 13
94.10191	1
96.96621	20
102.9846	1
119.1013	2
135.9551	999
145.0777	32
162.9464	64
181.8644	1
208.2332	1
238.2204	8
280.036	2
281.2085	1
282.2034	3

NAME: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 399.14
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 35
FORMULA: C15H22N6O5S
RETENTIONTIME: 4.122913
IONMODE: Positive
Links: MassBank KNA00375; CAS 29908-03-0; CHEBI 15414; KEGG C00019; KNAPSACK C00007347; NIKKAJI J23.293I; PUBCHEM 3321;
Comment: PrecursorMz=399.14, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
136.0599	40
145.0909	2
163.0796	7
237.312	1
250.1923	999
264.1675	32
298.1023	448

NAME: L-Serine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 106.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@H](N)C(O)=O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO3
RETENTIONTIME: 4.558852
IONMODE: Positive
Links: MassBank KNA00377; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365;
Comment: PrecursorMz=106.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
59.91304	999
77.7988	1
87.91231	254
89.06934	1

NAME: L-Serine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@H](N)C(O)=O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO3
RETENTIONTIME: 4.561823
IONMODE: Positive
Links: MassBank KNA00378; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 23
56.99929	12
67.11812	1
70.9938	1
72.064	197
73.02518	22
81.15236	1
83.11531	4
88.92316	999
90.80085	1
93.06647	2
93.92769	2
99.06799	1
100.96	12
109.0871	3
112.1704	1
115.4777	1
126.1134	1
129.1339	3
130.0117	3
140.881	1
143.1544	1
153.0737	4
171.1896	1

NAME: L-Serine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.28
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@H](N)C(O)=O
INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIKEY: InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7NO3
RETENTIONTIME: 4.56611
IONMODE: Positive
Links: MassBank KNA00379; CAS 56-45-1; CHEBI 17115; KEGG C00065; KNAPSACK C00001393; NIKKAJI J1.195I; PUBCHEM 3365;
Comment: PrecursorMz=391.28, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
113.1878	1
120.8834	7
149.077	999
149.9985	4
166.9612	253
171.2693	1
246.781	1
251.1838	1
254.9031	1
258.1916	2
260.1236	19
260.8175	71
279.058	332
279.6888	2
286.0937	1
361.076	1
373.4375	1

NAME: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 134.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC(N)C(O)=O
INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N
COLLISIONENERGY: 35
FORMULA: C4H7NO4
RETENTIONTIME: 4.752032
IONMODE: Positive
Links: MassBank KNA00381; CAS 56-84-8; CHEBI 17053; KEGG C00049; KNAPSACK C00001342; NIKKAJI J9.169C; PUBCHEM 3351;
Comment: PrecursorMz=134.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
70.07234	1
74.0072	27
87.94795	368
115.8977	999
134.0911	1

NAME: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO2
RETENTIONTIME: 11.722312
IONMODE: Positive
Links: MassBank KNA00385; CAS 63-91-2; CHEBI 17295; KEGG C00079; KNAPSACK C00001386; NIKKAJI J9.175H; PUBCHEM 3379;
Comment: PrecursorMz=120.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 10
74.20504	3
78.93402	43
79.89517	11
90.97789	114
93.05856	999
94.06862	34
103.0223	938
104.1549	2
108.0288	4
120.0259	135

NAME: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 166.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO2
RETENTIONTIME: 11.719357
IONMODE: Positive
Links: MassBank KNA00386; CAS 63-91-2; CHEBI 17295; KEGG C00079; KNAPSACK C00001386; NIKKAJI J9.175H; PUBCHEM 3379;
Comment: PrecursorMz=166.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
119.9471	999
120.6396	1
130.9628	7
148.1694	8
149.0534	42

NAME: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 167.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 35
FORMULA: C9H11NO2
RETENTIONTIME: 11.725802
IONMODE: Positive
Links: MassBank KNA00387; CAS 63-91-2; CHEBI 17295; KEGG C00079; KNAPSACK C00001386; NIKKAJI J9.175H; PUBCHEM 3379;
Comment: PrecursorMz=167.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
85.03925	1
103.1869	1
120.1175	149
120.9863	999
132.0393	5
149.151	12
150.1544	56

NAME: beta-D-Fructose 1,6-bisphosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O[C@H]([C@@H](COP(O)(O)=O)1)[C@H](O)[C@@](O)(COP(O)(O)=O)O1
INCHI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
INCHIKEY: InChIKey=RNBGYGVWRKECFJ-ARQDHWQXSA-N
COLLISIONENERGY: 35
FORMULA: C6H14O12P2
RETENTIONTIME: 6.932268
IONMODE: Positive
Links: MassBank KNA00389; CHEBI 28013; KEGG C05378; PUBCHEM 7752;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 25
54.95812	1
56.97613	17
67.08496	1
69.14214	1
71.97267	202
73.01021	24
82.98654	6
84.06531	1
85.0902	1
88.95415	999
89.83017	2
92.03358	4
93.05284	3
93.97642	1
98.97028	3
101.0168	13
109.0431	7
125.2182	1
127.0518	1
129.0166	8
130.0303	3
135.0798	1
144.355	1
153.2351	4
171.0803	4

NAME: beta-D-Fructose 1,6-bisphosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 341
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O[C@H]([C@@H](COP(O)(O)=O)1)[C@H](O)[C@@](O)(COP(O)(O)=O)O1
INCHI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
INCHIKEY: InChIKey=RNBGYGVWRKECFJ-ARQDHWQXSA-N
COLLISIONENERGY: 35
FORMULA: C6H14O12P2
RETENTIONTIME: 6.92771
IONMODE: Positive
Links: MassBank KNA00390; CHEBI 28013; KEGG C05378; PUBCHEM 7752;
Comment: PrecursorMz=341, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
224.9119	1
243.1091	1
305.0746	4
323.0388	999

NAME: beta-D-Fructose 1,6-bisphosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.28
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O[C@H]([C@@H](COP(O)(O)=O)1)[C@H](O)[C@@](O)(COP(O)(O)=O)O1
INCHI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
INCHIKEY: InChIKey=RNBGYGVWRKECFJ-ARQDHWQXSA-N
COLLISIONENERGY: 35
FORMULA: C6H14O12P2
RETENTIONTIME: 6.936555
IONMODE: Positive
Links: MassBank KNA00391; CHEBI 28013; KEGG C05378; PUBCHEM 7752;
Comment: PrecursorMz=391.28, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 18
113.1606	1
118.8892	1
121.1467	6
148.9619	999
167.008	236
240.9548	1
254.3217	1
257.9744	4
258.8922	3
260.1465	38
260.7805	79
261.4568	2
276.5623	1
279.0146	291
279.7	1
293.62	1
355.2647	2
362.9781	1

NAME: Creatine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 132.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CN(C)C(N)=N
INCHI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIKEY: InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9N3O2
RETENTIONTIME: 5.009287
IONMODE: Positive
Links: MassBank KNA00393; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594;
Comment: PrecursorMz=132.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
85.91211	2
87.07414	2
89.8732	999
114.1659	17
115.0835	10

NAME: Creatine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CN(C)C(N)=N
INCHI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIKEY: InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9N3O2
RETENTIONTIME: 5.016673
IONMODE: Positive
Links: MassBank KNA00394; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594;
Comment: PrecursorMz=133.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
86.02649	5
86.88281	3
89.9724	746
90.97391	999
114.05	9
114.9827	29
116.0545	20

NAME: Creatine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 263.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CN(C)C(N)=N
INCHI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIKEY: InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H9N3O2
RETENTIONTIME: 5.01209
IONMODE: Positive
Links: MassBank KNA00395; CAS 57-00-1; CHEBI 16919; KEGG C00300; NIKKAJI J9.321A; PUBCHEM 3594;
Comment: PrecursorMz=263.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
90.02846	10
132.0176	999
217.1438	1
244.609	1
245.2541	2

NAME: Guanosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 152.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC(N)2
INCHI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N
COLLISIONENERGY: 35
FORMULA: C10H13N5O5
RETENTIONTIME: 5.505392
IONMODE: Positive
Links: MassBank KNA00397; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677;
Comment: PrecursorMz=152.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 13
89.08624	3
89.78318	3
106.9324	6
108.3582	7
109.0167	66
110.0173	181
111.0368	20
120.0436	2
128.9612	2
134.9035	999
136.0105	13
152.0968	21
153.1951	9

NAME: Guanosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 284.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC(N)2
INCHI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N
COLLISIONENERGY: 35
FORMULA: C10H13N5O5
RETENTIONTIME: 5.502303
IONMODE: Positive
Links: MassBank KNA00398; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677;
Comment: PrecursorMz=284.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
135.1787	1
152.0839	999

NAME: Guanosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 285.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC(N)2
INCHI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N
COLLISIONENERGY: 35
FORMULA: C10H13N5O5
RETENTIONTIME: 5.508987
IONMODE: Positive
Links: MassBank KNA00399; CAS 118-00-3; CHEBI 16750; KEGG C00387; KNAPSACK C00019679; NIKKAJI J10.076E; PUBCHEM 3677;
Comment: PrecursorMz=285.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 15
115.8999	5
130.0557	10
134.1083	23
135.1001	9
152.0495	999
153.0283	372
172.1975	6
182.0296	7
200.173	7
212.2415	24
213.3255	14
270.1948	7
275.2535	13
275.9827	14
284.3672	7

NAME: NADP+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 372.55
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H29N7O17P3
RETENTIONTIME: 8.870105
IONMODE: Positive
Links: MassBank KNA00401; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308;
Comment: PrecursorMz=372.55, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 36
123.0149	504
136.1056	21
177.1966	1
193.1727	1
218.832	1
232.1858	13
273.1861	2
312.3674	1
313.0898	1
330.2419	4
335.0894	3
354.9863	2
363.5957	191
364.5789	1
366.0962	2
371.6817	1
409.9781	59
428.307	1
468.9493	10
486.3081	1
486.9787	3
490.1545	90
506.2018	9
508.0507	29
524.0005	1
586.1813	20
587.3613	1
590.8825	2
604.009	999
604.8054	4
609.0452	12
610.2955	1
621.5204	29
622.157	307
623.2452	2
726.3829	1

NAME: NADP+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 373.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H29N7O17P3
RETENTIONTIME: 8.877492
IONMODE: Positive
Links: MassBank KNA00402; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308;
Comment: PrecursorMz=373.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 39
122.97	542
124.0267	20
136.044	25
219.0918	1
232.2638	16
233.3073	1
272.9536	2
312.2079	1
330.0807	1
335.1765	5
363.6479	196
364.6415	2
365.5958	1
366.3886	1
368.4762	1
372.1945	1
392.4565	1
410.0939	42
411.2081	2
414.9661	1
428.1645	3
450.6	1
469.0154	9
470.009	2
486.9436	3
490.1354	94
491.1048	8
506.2428	8
507.9469	24
508.9895	4
524.3154	1
586.0175	15
587.1447	2
591.022	1
604.1387	999
605.1584	102
609.1381	7
621.9753	377
623.0919	50

NAME: NADP+; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 744.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
INCHI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O
COLLISIONENERGY: 35
FORMULA: C21H29N7O17P3
RETENTIONTIME: 8.873388
IONMODE: Positive
Links: MassBank KNA00403; CAS 53-59-8; CHEBI 18009; KEGG C00006; NIKKAJI J247.824B; PUBCHEM 3308;
Comment: PrecursorMz=744.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 20
214.3255	1
232.1584	7
312.2355	2
330.11	5
371.1909	1
408.1826	1
410.1443	33
428.197	2
469.0243	4
490.1376	89
506.2624	6
508.1056	19
524.2916	1
585.9343	5
604.1194	999
604.7748	3
609.0837	1
621.9941	408
622.6784	1
726.0704	7

NAME: Hypotaurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 110.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)=O
INCHI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIKEY: InChIKey=VVIUBCNYACGLLV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO2S
RETENTIONTIME: 4.796057
IONMODE: Positive
Links: MassBank KNA00405; CAS 300-84-5; CHEBI 16668; KEGG C00519; NIKKAJI J11.604A; PUBCHEM 3802;
Comment: PrecursorMz=110.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
73.95401	1
89.54832	153
91.95792	999
98.39529	50

NAME: Hypotaurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 126.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)=O
INCHI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIKEY: InChIKey=VVIUBCNYACGLLV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO2S
RETENTIONTIME: 4.792418
IONMODE: Positive
Links: MassBank KNA00406; CAS 300-84-5; CHEBI 16668; KEGG C00519; NIKKAJI J11.604A; PUBCHEM 3802;
Comment: PrecursorMz=126.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
81.13628	1
84.91948	1
99.05798	1
107.9695	999
108.885	3

NAME: Hypotaurine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 251.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCS(O)=O
INCHI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIKEY: InChIKey=VVIUBCNYACGLLV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C2H7NO2S
RETENTIONTIME: 4.799723
IONMODE: Positive
Links: MassBank KNA00407; CAS 300-84-5; CHEBI 16668; KEGG C00519; NIKKAJI J11.604A; PUBCHEM 3802;
Comment: PrecursorMz=251.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
108.0161	12
117.054	1
125.936	999
126.7909	1
160.1388	3
175.1077	1
233.0632	1

NAME: L-Homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 118.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: SCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
INCHIKEY: InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2S
RETENTIONTIME: 5.490005
IONMODE: Positive
Links: MassBank KNA00409; CAS 6027-13-0; CHEBI 17588; KEGG C00155; KNAPSACK C00001365; NIKKAJI J228C; PUBCHEM 3455;
Comment: PrecursorMz=118.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 15
56.11898	2
58.03648	5
58.73358	1
61.91615	3
71.96571	328
72.96122	4
75.87913	2
76.95238	2
82.54131	2
89.95526	999
90.99587	6
97.25401	5
100.0701	19
101.0175	12
106.0635	4

NAME: L-Homocysteine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 136.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: SCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
INCHIKEY: InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N
COLLISIONENERGY: 35
FORMULA: C4H9NO2S
RETENTIONTIME: 5.483193
IONMODE: Positive
Links: MassBank KNA00410; CAS 6027-13-0; CHEBI 17588; KEGG C00155; KNAPSACK C00001365; NIKKAJI J228C; PUBCHEM 3455;
Comment: PrecursorMz=136.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
56.05689	4
90.00491	498
112.9484	1
117.9438	999
118.9399	1

NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 175.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N4O2
RETENTIONTIME: 4.087622
IONMODE: Positive
Links: MassBank KNA00413; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362;
Comment: PrecursorMz=175.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 21
59.94965	541
60.69586	1
69.96085	138
72.03798	29
96.99194	8
98.07861	5
112.1422	91
113.1024	9
114.1339	47
115.23	42
116.0666	668
129.993	431
131.0556	2
132.0663	4
133.0757	11
140.0329	43
141.0044	6
157.1149	788
158.0686	999
159.0347	1
175.1323	3

NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 176.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N4O2
RETENTIONTIME: 4.094422
IONMODE: Positive
Links: MassBank KNA00414; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362;
Comment: PrecursorMz=176.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 29
60.02958	438
61.02459	164
69.93297	64
70.96939	97
71.99805	16
72.90887	13
87.18379	1
93.87646	1
99.07748	2
112.0957	30
113.0888	85
114.0722	19
115.1035	37
116.014	284
117.0506	578
118.9397	2
120.0516	5
130.1059	111
131.1067	360
132.0533	4
132.8249	3
133.9645	6
134.6932	1
140.0518	4
141.1285	41
142.0714	4
158.0367	919
159.1006	999
175.9034	2

NAME: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 197.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H14N4O2
RETENTIONTIME: 4.090478
IONMODE: Positive
Links: MassBank KNA00415; CAS 74-79-3; CHEBI 16467; KEGG C00062; KNAPSACK C00001340; NIKKAJI J9.182K; PUBCHEM 3362;
Comment: PrecursorMz=197.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
137.0484	18
138.1485	18
162.2146	4
179.0532	999
180.041	82

NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 171.15
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O)COP(O)(O)=O
INCHI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIKEY: InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C3H9O6P
RETENTIONTIME: 6.831703
IONMODE: Positive
Links: MassBank KNA00417; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393;
Comment: PrecursorMz=171.15, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 22
54.87283	1
57.00047	15
66.93848	1
69.20868	1
71.93682	197
73.01464	22
82.97275	4
88.9908	999
92.01778	2
92.96623	3
99.14824	3
100.3436	1
101.0404	11
109.044	5
124.9837	1
126.1519	1
129.133	4
130.0565	1
135.1411	1
152.1464	1
153.1447	2
157.044	1

NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 173.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O)COP(O)(O)=O
INCHI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIKEY: InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C3H9O6P
RETENTIONTIME: 6.827357
IONMODE: Positive
Links: MassBank KNA00418; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393;
Comment: PrecursorMz=173.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
57.02113	4
71.94418	1
73.03191	1
74.95535	26
81.03316	1
89.11549	2
90.10419	2
98.91254	999
99.7771	1
102.0187	1
116.9599	1
126.9239	1
128.847	1
131.8201	6
141.0495	1
143.0401	1
154.9947	31

NAME: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 391.29
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC[C@@H](O)COP(O)(O)=O
INCHI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIKEY: InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N
COLLISIONENERGY: 35
FORMULA: C3H9O6P
RETENTIONTIME: 6.83616
IONMODE: Positive
Links: MassBank KNA00419; CAS 17989-41-2; CHEBI 15978; KEGG C00093; KNAPSACK C00007288; NIKKAJI J4.456C; PUBCHEM 3393;
Comment: PrecursorMz=391.29, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 17
113.1236	3
121.0587	5
149.0261	999
166.9872	228
193.2893	1
259.9586	15
260.731	104
261.5117	1
277.3171	1
278.5155	24
279.142	326
293.1285	1
316.9627	5
335.4754	1
371.3044	1
373.1447	5
374.1696	1

NAME: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 175.02
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
INCHI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIKEY: InChIKey=ODBLHEXUDAPZAU-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C6H8O7
RETENTIONTIME: 8.844682
IONMODE: Positive
Links: MassBank KNA00421; CAS 320-77-4; CHEBI 30887; KEGG C00311; KNAPSACK C00001188; NIKKAJI J95.796H; PUBCHEM 3605;
Comment: PrecursorMz=175.02, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 40
56.12866	2
57.05814	13
60.07512	10
72.24983	2
81.1059	7
88.03177	402
91.24762	3
95.04269	3
101.1084	8
103.0441	3
105.1186	3
106.034	5
107.0796	4
108.2085	2
110.8795	2
111.7486	2
113.1995	2
115.168	10
116.118	13
117.953	132
119.1332	29
121.9933	77
128.912	235
130.0554	434
131.9838	999
133.169	342
134.1269	3
142.2408	5
144.0126	17
145.1609	127
146.1479	146
147.1118	84
153.1662	5
156.9834	730
158.0612	56
159.1051	211
160.1875	69
172.277	5
174.225	22
175.1974	11

NAME: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 193.03
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
INCHI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIKEY: InChIKey=ODBLHEXUDAPZAU-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C6H8O7
RETENTIONTIME: 8.849103
IONMODE: Positive
Links: MassBank KNA00422; CAS 320-77-4; CHEBI 30887; KEGG C00311; KNAPSACK C00001188; NIKKAJI J95.796H; PUBCHEM 3605;
Comment: PrecursorMz=193.03, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 18
69.15784	1
87.08893	1
99.12611	1
115.2154	1
116.1213	1
119.2074	2
135.8654	4
136.9523	2
146.882	31
151.9999	20
156.9848	22
165.2697	1
170.1124	27
172.0944	1
174.9527	999
184.6949	1
193.0179	1
194.315	1

NAME: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 224.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
INCHI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIKEY: InChIKey=ODBLHEXUDAPZAU-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C6H8O7
RETENTIONTIME: 8.853547
IONMODE: Positive
Links: MassBank KNA00423; CAS 320-77-4; CHEBI 30887; KEGG C00311; KNAPSACK C00001188; NIKKAJI J95.796H; PUBCHEM 3605;
Comment: PrecursorMz=224.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 29
77.04542	11
79.03648	51
88.01765	1
90.97089	19
92.96089	163
117.1282	1
119.1027	9
120.9799	189
147.0118	1
149.106	2
150.1269	4
164.9966	999
168.0366	3
178.1367	12
179.1422	13
180.1433	5
183.0122	6
193.9196	1
196.361	1
201.1513	1
206.0785	2
207.2297	12
208.1666	50
209.051	1
210.2362	7
215.0844	3
223.9319	1
224.9871	1
226.0315	5

NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 116.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
INCHIKEY: InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H12N2O2
RETENTIONTIME: 3.932832
IONMODE: Positive
Links: MassBank KNA00425; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377;
Comment: PrecursorMz=116.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
69.99904	999
70.94728	9
73.9461	2
74.89378	1
88.02867	13
97.94577	6
99.14006	1
116.0238	1

NAME: L-Ornithine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 133.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
INCHIKEY: InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H12N2O2
RETENTIONTIME: 3.929868
IONMODE: Positive
Links: MassBank KNA00426; CAS 70-26-8; CHEBI 15729; KEGG C00077; KNAPSACK C00001384; NIKKAJI J9.177D; PUBCHEM 3377;
Comment: PrecursorMz=133.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
70.0936	14
87.91357	1
97.15485	1
115.0503	999
115.9965	705

NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 330.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N5O6P
RETENTIONTIME: 9.783922
IONMODE: Positive
Links: MassBank KNA00428; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854;
Comment: PrecursorMz=330.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 26
97.00372	16
119.0443	9
135.9832	687
136.9336	1
148.1698	2
161.1349	1
162.1286	2
173.1442	1
176.0795	5
177.0683	19
178.035	4
186.1402	5
187.0341	1
190.1167	12
202.1833	3
204.0868	40
208.1789	3
214.0655	49
216.1975	2
232.1635	96
250.1504	54
270.1697	2
284.2282	1
302.2771	1
312.1123	999
330.0877	1

NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 331.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N5O6P
RETENTIONTIME: 9.786815
IONMODE: Positive
Links: MassBank KNA00429; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854;
Comment: PrecursorMz=331.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 33
97.16574	13
119.1325	7
136.1462	555
137.1234	23
148.1574	2
159.0303	1
162.1177	3
173.1805	1
174.2119	1
176.1797	5
177.0874	15
178.2559	4
186.2214	3
187.1378	1
190.2772	12
191.2559	1
202.2321	1
204.1212	33
205.1651	3
208.22	3
214.1622	38
215.2311	3
216.2628	2
232.2396	82
233.3022	7
250.1716	53
251.2375	5
270.1783	3
284.1787	2
302.3317	1
312.1747	999
313.1119	78
330.0981	1

NAME: 3',5'-Cyclic AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 659.11
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N5O6P
RETENTIONTIME: 9.790392
IONMODE: Positive
Links: MassBank KNA00430; CAS 60-92-4; CHEBI 17489; KEGG C00575; KNAPSACK C00001497; NIKKAJI J4.811I; PUBCHEM 3854;
Comment: PrecursorMz=659.11, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
204.0022	4
214.0949	4
232.232	7
250.3216	4
312.119	88
330.1421	999
987.675	4

NAME: Cytosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 112.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(C=1)=NC(=O)NC1
INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIKEY: InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H5N3O
RETENTIONTIME: 4.59446
IONMODE: Positive
Links: MassBank KNA00432; CAS 71-30-7; CHEBI 16040; KEGG C00380; KNAPSACK C00001498; NIKKAJI J9.343B; PUBCHEM 3670;
Comment: PrecursorMz=112.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
68.90237	475
94.9734	999

NAME: Cytosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 158
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(C=1)=NC(=O)NC1
INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIKEY: InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H5N3O
RETENTIONTIME: 4.600968
IONMODE: Positive
Links: MassBank KNA00433; CAS 71-30-7; CHEBI 16040; KEGG C00380; KNAPSACK C00001498; NIKKAJI J9.343B; PUBCHEM 3670;
Comment: PrecursorMz=158, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 27
57.93	1
75.10722	1
78.95235	1
84.10156	1
88.91292	1
102.0118	1
106.9692	342
108.9437	1
112.0922	6
113.0424	1
114.065	5
114.9783	1
116.9108	999
124.9287	3
127.2466	1
128.9592	1
130.0415	5
136.9415	1
138.7123	1
139.9613	6
141.1155	6
143.3224	1
158.0681	2
159.0377	1
175.79	1
254.3667	1
326.292	1

NAME: Cytosine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 223.09
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(C=1)=NC(=O)NC1
INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIKEY: InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H5N3O
RETENTIONTIME: 4.597282
IONMODE: Positive
Links: MassBank KNA00434; CAS 71-30-7; CHEBI 16040; KEGG C00380; KNAPSACK C00001498; NIKKAJI J9.343B; PUBCHEM 3670;
Comment: PrecursorMz=223.09, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
111.9958	999
112.7988	1
149.088	1
207.0332	14
208.9989	2
225.108	2

NAME: Anthranilic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 120.04
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7NO2
RETENTIONTIME: 22.69819
IONMODE: Positive
Links: MassBank KNA00436; CAS 118-92-3; CHEBI 30754; KEGG C00108; KNAPSACK C00007382; NIKKAJI J2.912B; PUBCHEM 3408;
Comment: PrecursorMz=120.04, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
88.14979	3
91.98668	999
99.5352	9
120.131	50

NAME: Anthranilic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 138.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7NO2
RETENTIONTIME: 22.695272
IONMODE: Positive
Links: MassBank KNA00437; CAS 118-92-3; CHEBI 30754; KEGG C00108; KNAPSACK C00007382; NIKKAJI J2.912B; PUBCHEM 3408;
Comment: PrecursorMz=138.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
119.9815	999
120.7426	1

NAME: Anthranilic acid; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 139.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7NO2
RETENTIONTIME: 22.701185
IONMODE: Positive
Links: MassBank KNA00438; CAS 118-92-3; CHEBI 30754; KEGG C00108; KNAPSACK C00007382; NIKKAJI J2.912B; PUBCHEM 3408;
Comment: PrecursorMz=139.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 1
120.9921	999

NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 159.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H13N3O3
RETENTIONTIME: 4.865177
IONMODE: Positive
Links: MassBank KNA00440; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621;
Comment: PrecursorMz=159.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 18
69.94262	557
71.97951	2
74.11117	1
85.99509	1
86.99599	18
97.06	95
97.97006	5
107.0755	3
113.0598	561
114.0762	158
115.0199	999
116.0535	38
116.969	7
117.9552	3
131.0038	16
141.0056	152
142.037	24
144.0466	4

NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 176.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H13N3O3
RETENTIONTIME: 4.862303
IONMODE: Positive
Links: MassBank KNA00441; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621;
Comment: PrecursorMz=176.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
70.08908	1
113.1564	2
115.0742	7
116.0923	1
130.1375	3
133.1477	5
141.0156	1
159.0631	999

NAME: L-Citrulline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 351.2
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NC(=O)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C6H13N3O3
RETENTIONTIME: 4.868695
IONMODE: Positive
Links: MassBank KNA00442; CAS 372-75-8; CHEBI 16349; KEGG C00327; KNAPSACK C00001348; NIKKAJI J5.711H; PUBCHEM 3621;
Comment: PrecursorMz=351.2, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 8
113.1781	3
114.162	1
115.1102	8
116.0892	1
140.9159	1
158.1277	3
159.1852	149
176.0993	999

NAME: Adenine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 136.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIKEY: InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H5N5
RETENTIONTIME: 5.512315
IONMODE: Positive
Links: MassBank KNA00444; CAS 73-24-5; CHEBI 16708; KEGG C00147; KNAPSACK C00001490; NIKKAJI J5.257D; PUBCHEM 3447;
Comment: PrecursorMz=136.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
104.053	355
119.111	999

NAME: Adenine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 137.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIKEY: InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H5N5
RETENTIONTIME: 5.518288
IONMODE: Positive
Links: MassBank KNA00445; CAS 73-24-5; CHEBI 16708; KEGG C00147; KNAPSACK C00001490; NIKKAJI J5.257D; PUBCHEM 3447;
Comment: PrecursorMz=137.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
93.96503	210
95.08702	233
112.0196	46
119.0712	999
120.0677	256
137.0681	40

NAME: AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 136.06
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N5O7P
RETENTIONTIME: 8.63264
IONMODE: Positive
Links: MassBank KNA00448; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322;
Comment: PrecursorMz=136.06, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 14
57.86926	144
72.12425	108
87.97578	509
89.64645	151
91.01906	302
93.88103	252
107.2492	174
108.0735	406
115.6934	341
117.0647	245
117.9873	999
119.0536	896
124.4474	341
136.093	472

NAME: AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 348.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N5O7P
RETENTIONTIME: 8.626005
IONMODE: Positive
Links: MassBank KNA00449; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322;
Comment: PrecursorMz=348.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
108.9954	1
119.0666	68
135.9919	999
136.9661	3
250.2034	3

NAME: AMP; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 349.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N
COLLISIONENERGY: 35
FORMULA: C10H14N5O7P
RETENTIONTIME: 8.628905
IONMODE: Positive
Links: MassBank KNA00450; CAS 61-19-8; CHEBI 16027; KEGG C00020; KNAPSACK C00019347; NIKKAJI J4.814C; PUBCHEM 3322;
Comment: PrecursorMz=349.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
109.0134	2
118.9953	58
120.1135	4
135.9731	999
136.956	82
250.2528	4
330.0634	1

NAME: Ribitol; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 135.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC([H])(O)C([H])(O)C([H])(O)CO
INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIKEY: InChIKey=HEBKCHPVOIAQTA-ZXFHETKHNA-N
COLLISIONENERGY: 35
FORMULA: C5H12O5
RETENTIONTIME: 5.05965
IONMODE: Positive
Links: MassBank KNA00452; CAS 488-81-3; CHEBI 15963; KEGG C00474; KNAPSACK C00001171; NIKKAJI J6.033J; PUBCHEM 3757;
Comment: PrecursorMz=135.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 15
56.99562	131
58.75899	5
69.0135	55
71.00178	34
73.11328	6
89.02264	39
90.03824	40
98.89859	636
102.8108	12
106.9626	106
113.8947	3
114.5919	3
117.0267	999
119.2678	4
122.5069	4

NAME: Ribitol; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 153.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC([H])(O)C([H])(O)C([H])(O)CO
INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIKEY: InChIKey=HEBKCHPVOIAQTA-ZXFHETKHNA-N
COLLISIONENERGY: 35
FORMULA: C5H12O5
RETENTIONTIME: 5.051152
IONMODE: Positive
Links: MassBank KNA00453; CAS 488-81-3; CHEBI 15963; KEGG C00474; KNAPSACK C00001171; NIKKAJI J6.033J; PUBCHEM 3757;
Comment: PrecursorMz=153.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
57.01186	6
69.0414	4
71.06986	4
99.01802	71
109.0712	1
112.0585	2
117.0738	106
132.6238	1
135.0076	999

NAME: Ribitol; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 176.1
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OCC([H])(O)C([H])(O)C([H])(O)CO
INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIKEY: InChIKey=HEBKCHPVOIAQTA-ZXFHETKHNA-N
COLLISIONENERGY: 35
FORMULA: C5H12O5
RETENTIONTIME: 5.05559
IONMODE: Positive
Links: MassBank KNA00454; CAS 488-81-3; CHEBI 15963; KEGG C00474; KNAPSACK C00001171; NIKKAJI J6.033J; PUBCHEM 3757;
Comment: PrecursorMz=176.1, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 16
70.03476	1
87.95126	1
94.02542	1
113.1301	2
115.0505	6
116.1515	1
119.3287	1
120.155	3
130.119	4
130.9823	1
132.0186	1
133.1139	8
141.1404	1
158.0319	25
159.0202	999
160.1721	1

NAME: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 116.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO2
RETENTIONTIME: 5.186182
IONMODE: Positive
Links: MassBank KNA00456; CAS 147-85-3; CHEBI 17203; KEGG C00148; KNAPSACK C00001388; NIKKAJI J9.117K; PUBCHEM 3448;
Comment: PrecursorMz=116.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
69.94797	999
70.72628	1

NAME: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 117.07
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO2
RETENTIONTIME: 5.193468
IONMODE: Positive
Links: MassBank KNA00457; CAS 147-85-3; CHEBI 17203; KEGG C00148; KNAPSACK C00001388; NIKKAJI J9.117K; PUBCHEM 3448;
Comment: PrecursorMz=117.07, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 6
69.94498	309
70.95343	999
71.90602	3
98.8803	3
107.0121	1
117.0099	1

NAME: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 231.13
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 35
FORMULA: C5H9NO2
RETENTIONTIME: 5.18888
IONMODE: Positive
Links: MassBank KNA00458; CAS 147-85-3; CHEBI 17203; KEGG C00148; KNAPSACK C00001388; NIKKAJI J9.117K; PUBCHEM 3448;
Comment: PrecursorMz=231.13, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
70.06062	4
116.0089	999
187.053	1
213.0168	2

NAME: Spermidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 102.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCCNCCCN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H19N3
RETENTIONTIME: 3.370447
IONMODE: Positive
Links: MassBank KNA00460; CAS 124-20-9; CHEBI 16610; KEGG C00315; KNAPSACK C00001431; NIKKAJI J10.054D; PUBCHEM 3609;
Comment: PrecursorMz=102.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 11
58.04657	38
79.61168	3
81.54468	2
85.08055	77
90.53859	1
93.63045	999
94.36517	1
112.1463	1
129.1443	8
146.0707	60
186.1689	3

NAME: Spermidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 146.17
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCCNCCCN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H19N3
RETENTIONTIME: 3.363952
IONMODE: Positive
Links: MassBank KNA00461; CAS 124-20-9; CHEBI 16610; KEGG C00315; KNAPSACK C00001431; NIKKAJI J10.054D; PUBCHEM 3609;
Comment: PrecursorMz=146.17, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 11
57.95182	54
71.98576	654
75.02501	277
83.89677	1
88.97186	1
112.0207	239
112.6208	1
127.1659	1
129.1285	999
136.9901	1
137.6329	1

NAME: Spermidine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 203.22
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCCNCCCN
INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
INCHIKEY: InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H19N3
RETENTIONTIME: 3.367002
IONMODE: Positive
Links: MassBank KNA00462; CAS 124-20-9; CHEBI 16610; KEGG C00315; KNAPSACK C00001431; NIKKAJI J10.054D; PUBCHEM 3609;
Comment: PrecursorMz=203.22, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 5
72.08286	3
84.12697	3
112.0729	150
129.0857	999
185.2097	1

NAME: Spermine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 102.12
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCNCCCCNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H26N4
RETENTIONTIME: 3.29501
IONMODE: Positive
Links: MassBank KNA00464; CAS 71-44-3; CHEBI 15746; KEGG C00750; KNAPSACK C00001432; NIKKAJI J5.246I; PUBCHEM 4012;
Comment: PrecursorMz=102.12, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 9
57.99239	47
79.57885	4
85.12642	85
93.5284	999
94.38472	1
112.0877	2
129.1064	8
146.1427	63
186.2582	3

NAME: Spermine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 129.14
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCNCCCCNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H26N4
RETENTIONTIME: 3.300952
IONMODE: Positive
Links: MassBank KNA00465; CAS 71-44-3; CHEBI 15746; KEGG C00750; KNAPSACK C00001432; NIKKAJI J5.246I; PUBCHEM 4012;
Comment: PrecursorMz=129.14, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
57.98293	15
72.0904	33
84.07365	8
112.0293	999

NAME: Spermine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 203.22
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: NCCCNCCCCNCCCN
INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIKEY: InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H26N4
RETENTIONTIME: 3.297842
IONMODE: Positive
Links: MassBank KNA00466; CAS 71-44-3; CHEBI 15746; KEGG C00750; KNAPSACK C00001432; NIKKAJI J5.246I; PUBCHEM 4012;
Comment: PrecursorMz=203.22, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 4
72.11595	3
84.10204	3
112.1027	128
129.127	999

NAME: 3-Phospho-D-glycerate; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 187
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O[C@H](COP(O)(O)=O)C(O)=O
INCHI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
INCHIKEY: InChIKey=OSJPPGNTCRNQQC-UWTATZPHSA-N
COLLISIONENERGY: 35
FORMULA: C3H7O7P
RETENTIONTIME: 6.939147
IONMODE: Positive
Links: MassBank KNA00469; CHEBI 17794; KEGG C00197; KNAPSACK C00019551; PUBCHEM 3497;
Comment: PrecursorMz=187, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 30
56.87454	1
69.99686	1
71.02935	2
72.00955	3
81.00073	2
83.12044	2
88.02982	266
89.02098	16
96.94437	2
98.8734	331
105.0786	8
113.0416	1
114.9391	1
116.1561	13
122.9493	3
130.054	71
131.1478	7
140.9362	999
141.9878	15
142.8918	2
144.916	4
145.9394	11
150.9931	1
158.6821	1
163.945	1
165.8643	1
167.4851	1
168.9343	351
170.1913	3
171.2262	1

NAME: Hypoxanthine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 137.05
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O=C(N2)c(n1)c(N=C2)nc1
INCHI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
INCHIKEY: InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H4N4O
RETENTIONTIME: 5.482482
IONMODE: Positive
Links: MassBank KNA00472; CAS 68-94-0; CHEBI 17368; KEGG C00262; KNAPSACK C00001502; NIKKAJI J1.934H; PUBCHEM 3560;
Comment: PrecursorMz=137.05, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 7
80.99882	74
89.12514	18
94.00247	274
95.15929	27
109.951	440
119.0839	999
120.0506	25

NAME: Hypoxanthine; LC-ESI-ITFT; MS2; m/z
PRECURSORMZ: 273.08
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
Authors: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
License: CC BY-SA
SMILES: O=C(N2)c(n1)c(N=C2)nc1
INCHI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
INCHIKEY: InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H4N4O
RETENTIONTIME: 5.485207
IONMODE: Positive
Links: MassBank KNA00473; CAS 68-94-0; CHEBI 17368; KEGG C00262; KNAPSACK C00001502; NIKKAJI J1.934H; PUBCHEM 3560;
Comment: PrecursorMz=273.08, PrecursorType=, InstrumentType=LC-ESI-ITFT, CE=35eV
Num Peaks: 2
136.98	999
137.7286	1

NAME: Cholesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.42
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-LBHVWCRMSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00001; CAS 57-88-5; LIPIDBANK SST9061;
Comment: PrecursorMz=369.42, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 271
38.1	1
38.3	1
39	1
39.6	1
41.12588	30
43.06807	96
44.2	1
45.1	1
49.9	1
50.6	1
51	1
52.025	1
55.0467	369
57.09963	235
58.35	1
59.1	1
61.1	1
61.4	1
62.4	1
63.2	1
64.94872	7
67.07813	589
69.06508	440
71.1115	89
72.1	1
73.6	1
74	1
74.3	1
74.7	1
74.95	1
77.03433	47
79.01647	381
81.08538	999
83.08125	220
85.12941	9
86.05	1
86.9	1
87.3	1
87.5	1
87.9	1
91.03113	475
93.07816	651
95.03022	776
97.07765	45
98.2	1
100.5	1
100.75	1
101.1	1
101.3	1
102.1	1
105.0258	790
107.026	385
109.0653	355
110.1833	1
111.0356	4
111.8	1
113.5	1
113.8	1
114.2	1
114.9719	5
117.0662	58
119.0335	398
121.0611	112
123.0722	36
123.85	1
124.2	1
124.4	1
124.9	1
125.8	1
126.6	1
128.1	3
129.1243	16
131.0846	75
133.0799	179
135.0537	96
135.9833	1
136.25	1
137.1556	4
140.875	1
141.1	1
142.0118	1
143.0232	12
145.0175	94
147.0799	191
148	1
149.1024	22
150.05	1
150.4	1
150.6	1
150.9	1
151.4	1
153.2	1
153.75	1
154	1
154.5	1
155	1
155.425	1
156.0875	1
157.0488	8
159.0885	52
161.0845	75
162.25	1
163.4462	2
164.8	1
165.1	1
166	1
166.4	1
167	1
168.2	1
168.4	1
169	1
169.6667	1
170.9269	5
173.1319	14
173.82	1
175.0709	10
176.5	1
177.175	1
177.5	1
177.9	1
178.6	1
179.375	1
179.6	1
182.1	1
182.4	1
182.7	1
183	1
183.35	1
183.65	1
183.9	1
184.4	1
185.1906	7
185.9	2
187.056	4
188	1
188.3	1
189.2179	2
190.8	1
191.2	1
193.2	1
193.5	1
194.8	1
195.1	1
195.5	1
196.1	1
196.85	1
197.2	1
197.7	1
198.2	1
198.5	1
199.1579	7
200.1769	2
201.1925	7
202	1
202.6	1
203.025	1
203.5	1
204.8	1
205.2	1
205.4	1
205.6	1
207.1	1
207.4	1
208.3	1
210.9	1
211.35	1
211.95	1
212.2	1
212.5	1
213.08	1
213.9375	1
215.0125	2
215.9	1
216.1	1
217.0778	1
218.8	1
219	1
220.9	1
223.3	1
223.8	1
224.9	1
225.3	1
226.4	1
227.075	1
228.1	1
229.2	1
229.4	1
231.1	1
232.6	1
233.3	1
235	1
239.4	1
240	1
240.2	1
240.6	1
240.8	1
241	1
241.3	1
242	1
243.1	1
243.36	1
244.9	1
245.1	1
245.3	1
245.5	1
247.1	1
247.6	1
251.9	1
252.4	1
252.6	1
252.85	1
253.1	1
254.1	1
254.35	1
254.75	1
255.1	1
255.6	1
256	1
256.8	1
257	1
257.3	1
257.5	1
257.8	1
258.6	1
258.9	1
259.15	1
259.55	1
263.1	1
265.1	1
265.8	1
266.3	1
268.2	1
268.75	1
269.25	1
269.5	1
269.7	1
270.2	1
271.1	1
271.3	1
271.5	1
273	1
273.2	1
273.4	1
277.4	1
282.8	1
283.3	1
284.25	1
285.1	1
285.5	1
287.35	1
289.1	1
290.9	1
292.3	1
298.8	1
299.1	1
299.4	1
301.6	1
313.25	1
313.5	1
325.6	1
327.4	1
327.7	1
332.9	1
337.5	1
339.6	1
340.7	1
341.15	1
353.4	1
369.1	1
369.5	1
369.7	1

NAME: Cholesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.42
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-LBHVWCRMSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00002; CAS 57-88-5; LIPIDBANK SST9061;
Comment: PrecursorMz=369.42, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 318
38.1	1
38.5	1
38.85	1
39.3	1
39.7	1
40	1
41.08222	9
41.625	1
43.07706	47
43.85	1
44.1	1
50.4	1
50.75	1
51.1	1
51.8	1
52.1	1
52.8	1
53.3	1
55.05857	203
57.09395	197
58.075	1
58.3	1
58.8	1
60.8	1
61.3	1
63.2	1
63.8	1
64.1	1
64.4	1
67.06951	367
69.06898	448
71.08896	133
72.3	1
72.5	1
74.45	1
74.7	1
75.4	1
75.6	1
75.875	1
77.05761	19
79.00207	273
81.07816	919
83.08955	278
85.08322	31
86	1
86.2	1
87	1
87.5	1
87.9	1
88.1	1
88.8	1
91.02926	281
93.07179	602
95.04753	999
97.09262	118
97.9	1
98.1	1
98.4	1
98.85	1
99.45	1
101.2	1
101.5	1
102	1
105.002	643
107.0234	465
109.0713	652
111.0726	29
112.2	1
112.4	1
112.75	1
113.45	1
114.9889	2
117.0811	46
119.0207	431
121.0455	209
123.028	112
123.9	1
124.2	1
124.6	1
125.1375	2
125.7	1
125.9	1
126.2	1
126.5	1
127.2	1
127.7	1
128.15	1
128.9688	6
131.0952	71
133.0835	275
135.04	240
137.1546	17
138.2	1
138.75	1
139.4	1
140.35	1
140.8	1
141.3	1
141.9	1
143.1372	9
145.0623	123
147.0856	457
149.0893	96
151.1333	5
152.7	1
153.3	1
154.2	1
154.5	1
154.7	1
155.3	1
155.6	1
156.0333	1
157.0848	9
158.06	4
159.0949	99
161.093	250
163.1564	24
164	1
164.2	1
164.525	1
164.8429	1
165.2714	1
165.6	1
166.5	1
167.5	1
168.7	1
168.9	1
169.1	1
169.4	1
169.7	1
170.3	1
171.0696	5
172.2	2
173.1151	45
175.0899	70
176.2	1
177.1926	5
177.9	1
178.2	1
179.0316	2
179.4583	1
181	1
181.5	1
182.8	1
183.1	1
183.5	1
183.85	1
184.1	1
185.24	6
187.1082	37
187.8625	1
188.2	1
189.1512	25
190.05	1
190.35	1
190.95	3
191.3714	1
191.9	1
192.7	1
193.1615	3
194.6	1
196.2	1
197.1	1
197.7	1
198	1
198.3	1
198.8308	3
199.3	6
199.9897	4
200.4321	3
201.1077	34
202.14	1
203.1257	14
205.2474	2
207.0667	1
207.5	1
211	1
211.2	1
211.4	1
211.6	1
212	1
212.3	1
213.076	3
214.2071	3
215.1735	43
216.3	1
217.0389	4
218.3	1
219.075	2
219.4167	1
220.3	1
220.7	1
221.1	1
221.5	1
222.7	1
224.75	1
225.5	1
225.85	1
226.2	1
227	1
227.2	1
227.9875	1
228.5	1
229.144	5
229.85	1
230.1	1
230.99	1
231.35	1
232.4	1
233.2444	2
235	1
235.3	1
235.6	1
238.4	1
239.2	1
239.4	1
240.1	1
240.9	1
241.2	1
241.525	1
242.3	1
243.2729	6
244.2	1
244.4	1
245.4	2
245.75	1
247.0222	1
247.4	1
248.2	1
250.3	1
251.4	1
254.5	1
255.275	1
255.6	1
256	1
256.25	1
256.5	1
257.3787	5
257.9	1
258.6	1
259.2451	10
260.96	1
261.3	1
261.5	1
261.8	1
264.6	1
268.1	1
268.8	1
270.2	1
270.7	1
271.4	1
273.175	1
273.5	2
273.7	1
274.3	1
275.3	1
276.2	1
278	1
280.9	1
281.6	1
282.2	1
282.9	1
283.2	1
283.4	1
283.85	1
284.3	1
285	1
285.6	1
285.9	1
286.3	1
287	1
287.4	2
288.1	1
291.15	1
292.3	1
293.9	1
294.2	1
297.1	1
298.8	1
299.2	1
299.75	1
301.1	1
301.4	1
301.75	1
309.6	1
310.7	1
311.1	1
311.6	1
312.9	1
313.16	1
313.575	1
313.9	1
315	1
324.7	1
325	1
325.75	1
326.4	1
326.8	1
327.2	1
327.4	1
327.6	1
338.8	1
339.05	1
339.3	1
340.8	1
341.6	1
351.45	1
353.9	1
354.1	1
354.4	1
354.6	1
366.9	1
367.1	1
367.5	1
368.3	1
369.3714	3
370.1	1
370.5	1

NAME: Cholesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.42
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-LBHVWCRMSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00003; CAS 57-88-5; LIPIDBANK SST9061;
Comment: PrecursorMz=369.42, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 281
39	1
39.3	1
41	1
41.3	1
43.05231	14
43.9	1
44.1	1
51.1	1
51.5	1
52.1	1
53.1	1
55.04625	66
57.09428	150
58.4	1
62.8	1
63	1
63.65	1
63.9	1
64.25	1
64.75	1
67.08384	182
69.06792	330
71.07338	163
72.03333	1
72.7	1
74.5	1
75.1	1
75.55	1
75.85	1
76.225	1
77.0871	7
77.6	1
79.02067	106
81.08753	706
83.09841	364
85.04718	53
86.05	1
87.7	1
88.3	1
88.6	1
89	1
89.7	2
91.0464	107
93.08301	372
95.0342	999
97.09657	225
98	1
98.225	1
98.88334	1
99.2	1
101.75	1
102.1	1
102.3	1
103.0722	2
105.0178	370
107.0257	424
109.0682	838
111.0744	67
111.9	1
112.6	1
112.9222	1
113.2167	1
114.5	1
114.875	1
115.1	1
117.0677	20
119.0246	324
121.0558	300
123.0265	245
125.0248	13
126.45	1
126.9	1
127.325	1
127.7	1
128	1
128.2	1
128.9846	3
129.3562	2
131.0677	53
133.068	366
135.0477	584
137.0816	69
137.9	1
138.4	1
138.7	1
139.15	1
140.9	1
141.4	1
141.85	1
142.2	1
143.06	4
143.7	1
145.0389	105
147.0905	734
149.0815	246
151.1559	18
151.9	1
153.4	1
154.2	1
154.85	1
155.6	1
156.1	1
157.2125	3
159.0926	110
161.0733	669
163.1089	96
164.4	1
165.0676	15
165.9	1
166.1	1
167.3	1
167.7	1
168.75	1
169	1
169.2	1
169.5	1
169.9	1
170.3	1
171.1679	3
171.8125	2
173.0893	68
175.0776	185
176.125	1
177.1531	32
178.375	1
179.2252	15
180.8	1
181.1	1
183	1
183.2	1
183.9	1
185.1162	4
187.142	67
187.8579	2
188.2	1
189.1605	96
190.3286	1
191.1306	18
193.1975	26
194.6	1
195.3	1
196.95	1
197.8	1
198.2667	1
199.0741	6
201.1135	84
203.1309	73
204.4	1
205.1466	25
206.3	1
207.0989	10
207.9	1
208.1	1
208.7	1
209.1	1
211	1
211.35	1
212.2	1
213.1591	5
215.1198	137
217.1497	34
218.2	1
219.1667	20
220.3	1
220.5	1
221.1154	3
221.4	1
221.8	1
223.2	1
224.6	1
225.6	1
226	1
227.1	1
227.3833	1
227.6	1
228.4	1
229.1672	54
231.1234	12
232.4	1
233.1781	35
235.08	1
235.46	1
236	1
236.4	1
236.7	1
237	1
239	1
239.5	1
240.25	1
241.2	1
243.2145	53
245.2156	17
246.1	1
246.35	1
247.2247	28
248.3	1
248.5	1
249.1	1
249.6	1
251	1
253	1
253.2	1
254.1	1
255.1542	5
255.5	2
256.2784	4
257.2225	39
259.2784	92
260.15	1
260.7	1
261.1889	12
262.9	1
264.6	1
264.8	1
266.1	1
267.5	1
269.2	1
270	1
270.4	1
270.6	1
271.2182	7
272.15	1
272.4	1
273.3076	45
274.8	1
275.4533	2
281.9	1
282.1	1
283.2	1
283.8	1
284.3	1
284.9741	6
286	1
286.2	1
287.2737	25
288.2	1
289.2	1
290.95	1
291.7	1
297.2	1
298.1	1
298.5	1
299.29	6
300.35	1
300.6	1
301.3156	3
303.5	1
306.8	1
309.1	1
310.7	1
311.25	1
312	1
312.45	1
313.4033	6
314.65	1
322.3	1
324.5	1
325.45	1
326.1	1
326.3	1
326.6	1
327	1
327.4	1
333.1	1
335.1	1
339	1
339.2	1
339.9	1
340.25	1
340.85	1
341.4	1
341.85	1
350.9	1
351.1	1
353.2	1
353.65	1
354.4	1
367.3	1
367.85	1
368.2	1
369.3828	112

NAME: Cholesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.42
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-LBHVWCRMSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00004; CAS 57-88-5; LIPIDBANK SST9061;
Comment: PrecursorMz=369.42, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 282
39	1
39.3	1
41.06667	1
41.4	1
42.25	1
43.26667	1
50.6	1
52.4	1
53	1
53.3	1
54	1
55.06786	8
55.9	1
57.10693	42
59.2	1
64.8	1
65.05	1
65.3	1
67.08591	29
69.03908	72
71.08545	69
72.4	1
72.6	1
74	1
76.2	1
77.02857	1
77.3	1
77.5	1
78.99173	13
81.06568	230
83.0695	152
85.0843	42
86.25	1
87.5	1
88.7	1
89.15	1
89.9	1
91.01143	20
93.05827	90
95.03693	384
97.10593	153
99	4
103	1
103.4	1
103.6	1
104.9887	93
107.0131	132
109.0519	419
111.0693	109
112.1	1
112.9	1
113.12	1
113.95	1
115	1
115.325	1
115.85	1
116.1	1
117	2
117.4917	1
119.0364	89
121.0784	180
123.0243	196
125.0613	47
126.25	1
127.1125	5
128.1	1
128.4	1
128.6	1
128.8	1
129.1	1
129.4	1
129.8	1
131.0661	12
133.056	135
135.0421	381
137.1107	76
139.0976	8
140.55	1
140.85	1
141.35	1
142	1
142.4	1
142.6	1
143.025	1
143.375	1
143.7	1
145.0768	41
147.0802	554
149.0837	247
151.1455	56
152	1
152.4	1
152.8167	1
153.18	2
155	1
155.3	1
156	1
156.2	1
156.45	1
156.7	1
157.04	1
159.0887	50
161.0795	576
163.1211	115
163.86	1
164.2	1
165.1181	47
165.9	1
166.3	1
166.6	1
166.8	1
167	1
168.5	1
170.2	1
170.8	1
171.3	1
171.5	1
172.2	1
173.0897	34
175.0886	227
176.2875	1
177.1844	55
177.9	1
179.2104	56
180.3	1
180.8	1
181.1	1
181.45	1
182.4	1
183	1
183.4	1
183.8	1
184	1
184.3	1
184.5	1
185.181	2
185.9667	2
187.1117	54
189.1312	180
191.0917	37
192.1	1
193.1543	59
195.1	1
196.7	1
197	1
197.25	1
197.6	1
198.05	1
198.5	1
198.8	1
199.3286	1
201.1146	114
203.1385	156
203.9	1
205.1454	69
206.4	1
207.084	34
208.2	1
210.9	1
211.6	1
211.9	1
212.3	1
213.0258	3
215.1353	181
216.07	1
217.142	85
219.1573	74
221.1899	12
226.4	1
227.1	1
228.1	1
228.3	1
229.1785	107
230.3	1
231.167	18
233.1384	138
234	1
235.0846	5
237	1
238.25	1
238.75	1
239.15	1
239.4	1
240.1	1
241.4	1
241.8	1
243.2148	179
245.3021	41
247.2055	77
248.275	1
249.16	1
249.8	1
252.1	1
253.2	1
254	1
254.5	1
255.2417	7
257.2588	147
259.2529	157
260.3	1
261.2494	38
262.6	1
263	1
263.2	1
264.8	1
269.05	1
269.4	1
270	1
270.4	1
271.2272	21
272.025	1
273.2955	99
274.1	1
274.5	1
275.4323	3
277.6	1
281.3	1
281.95	1
282.8	1
283.075	1
283.4	1
285.1923	20
286.175	1
286.4	1
287.2789	104
288.95	1
289.3	1
289.7	1
291.3	1
296.9	1
297.45	1
297.7	1
298.15	1
299.2246	18
300.2	1
301.2571	7
303	1
303.35	1
306.9	1
308.95	1
309.35	1
311.1	1
311.4	1
312.1	1
313.2787	24
314.2	1
314.6	1
315	1
315.2	1
315.4	1
315.65	1
315.9	1
322.7	1
324.2	1
326.45	1
326.8	1
327.2	3
327.5286	1
327.9	1
328.5	1
333	1
336.6	1
339	1
339.5	1
339.7	1
340.1667	1
340.65	1
341.1	2
341.6	1
351.2	1
351.9	1
353.1	1
353.45	1
354.4	3
366.1	1
366.4	1
366.7	1
367.1	1
367.3	1
369.3718	999
370.75	1
371.4	1

NAME: Cholesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.42
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-LBHVWCRMSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00005; CAS 57-88-5; LIPIDBANK SST9061;
Comment: PrecursorMz=369.42, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 288
39	1
40.1	1
40.8	1
41.2	1
42.93333	1
43.35	1
50.7	1
51	1
52.6	1
53.1	1
54.1	1
54.4	1
54.8875	1
55.1	1
55.5	1
55.9	1
57.04167	2
57.7	1
61.5	1
65	1
65.2	1
65.5	1
65.8	1
66.5875	1
66.89286	1
67.85	1
68.5	1
69.13976	2
70	1
71.1369	4
71.9	1
72.2	1
76.2	1
76.8	1
77.1	1
78	1
79.1	1
79.7	1
81.08333	10
82.1	1
83.08861	6
85.05114	3
86	1
87.2	1
90.1	1
90.3	1
91.02	1
91.9	1
93.06296	4
95.05076	17
96	1
97.10575	10
97.9	1
98.1	1
99.00667	1
99.8	1
102.6	1
103.1	1
103.65	1
104.9967	4
106.9703	5
109.0771	22
111.0539	12
112.4	1
113.0417	1
113.8	1
114.4	1
116.1	1
116.6	1
116.9	1
118.1	1
119.0674	2
120.1167	1
121.0629	13
123.0505	13
123.9429	1
125.0699	8
125.9	1
126.3	1
127.1786	1
127.8	1
129	1
129.25	1
129.8	1
130.7	1
131.1	1
131.8	1
133.0393	8
135.037	44
137.0621	6
138	1
138.325	1
139.051	2
140.3	1
140.55	1
141.05	1
142.5	1
143.05	1
143.6	1
144.05	1
144.7952	1
145.3865	2
147.0869	51
149.0518	23
149.8	1
150.2308	1
151.1087	8
152.1	1
152.4	1
153.1259	1
154.2	1
154.8	1
155.1	1
156.3	1
156.8	1
157.1	1
157.6	1
158	1
159.0709	3
161.0777	78
163.0864	9
165.0977	10
166.3	1
166.5	1
166.7	1
167.3	1
168.9	1
169.1	1
170.2	1
170.4	1
170.7	1
171.3	1
171.7	1
173.2161	1
175.1146	24
176.3	1
177.1361	5
177.925	1
179.1237	11
180.05	1
180.3	1
180.5	1
180.7	1
181	1
181.45	1
183.15	1
183.9	1
185	1
185.3	1
185.9	1
187.16	3
189.1378	23
191.1051	4
191.9	1
193.1692	8
194	1
195.35	1
198	1
198.6	1
199.0333	1
199.3	1
199.5	1
200.0125	1
201.1192	9
201.9667	1
203.15	20
205.1268	9
206	1
207.0461	3
208.2	1
208.7	1
209.6	1
211.4	1
213.04	1
213.36	1
215.1264	24
217.1159	10
219.1523	13
220.3667	1
221.2032	3
223.5	1
224	1
225.1	1
226.8	1
227	1
227.3	1
228.0667	1
229.1497	12
231.1803	3
231.85	1
233.1676	28
234.3	1
235.137	4
238.1	1
238.4	1
240.4	1
241.1467	2
243.1971	30
244	1
245.208	7
247.2351	16
248.4571	1
249.1	1
249.3867	1
249.725	1
250.3	1
250.6	1
251.1	1
251.6	1
253.7	1
253.9	1
254.3	1
255.1477	1
256.2125	1
257.2419	23
259.2417	27
260.2	1
261.2555	4
262.8	1
263.2	1
269.05	1
269.45	1
270.2	1
270.5	1
271.2746	3
272.2	1
272.425	1
273.2729	14
274.5	1
275.2267	1
276.2	1
276.7	1
278.7	1
279.3	1
282.1	1
282.5	1
282.8	1
283.1	1
283.3	1
283.8	1
284	1
284.3	1
285.1739	4
286.5	1
287.2682	24
288.3	1
288.5	1
289.44	1
289.7	1
290.3	1
290.7	1
291.1	1
291.35	1
297.1	1
297.9	1
298.125	1
299.2032	3
300.1	1
300.45	1
301.2706	1
303.3	1
309.45	1
311.5	1
312	1
313.3119	6
314.65	1
315	1
315.3	1
322.4	1
325.2	1
326.3	1
327.3667	1
328.5	1
337.3	1
339.925	1
340.5333	1
341.3	1
351.5	1
351.8	1
354.3722	1
355.1	1
359.2	1
365.8	1
366.5	1
367.3	1
369.3726	999
370.85	1
371.85	1

NAME: Cholesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.42
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-LBHVWCRMSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00006; CAS 57-88-5; LIPIDBANK SST9061;
Comment: PrecursorMz=369.42, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 250
57	1
57.3	1
67.1	1
69.1	1
71.3	1
79.5	1
79.9	1
80.4	1
80.6	1
81.025	1
81.35	1
81.7	1
82.6	1
82.9	1
83.3	1
84.3	1
84.7	1
85	1
85.3	1
91.1	1
92.3	1
93	1
93.4	1
94.2	1
94.85385	1
95.8	1
96.4	1
97.1	1
97.325	1
98.9	1
99.1	1
99.4	1
104.7	1
104.9	1
105.1	1
107	1
107.7	1
108.45	1
109.0786	1
110.2	1
110.4	1
110.925	1
112.1	1
112.5	1
112.95	1
113.2	1
113.7	1
116.6	1
116.8	1
119	1
119.9	1
120.1	1
120.8	1
121.1385	1
121.6	1
122.4	1
122.9222	1
123.3	1
124.4	1
124.65	1
125.0692	1
125.5	1
126.05	1
126.6	1
126.9	1
127.1	1
127.4	1
130.9	1
131.3	1
132.6667	1
133.0222	1
133.3	1
133.8	1
134	1
134.3	1
135.0454	3
136.2	1
136.675	1
137	1
138.7	1
139.375	1
143.1	1
144.55	1
145	1
145.4	1
145.8	1
146	1
147.1219	4
147.8	1
148.25	1
149.0114	2
150.9444	1
151.5	1
152.5	1
152.8	1
153.1	1
153.3	1
153.5	1
158.1	1
158.55	1
158.95	1
159.3	1
159.925	1
161.0815	5
161.8	1
162.1	1
163.15	1
164.2	1
165.1526	1
166.8	1
167.3	1
170.8	1
172.9	1
173.2	1
173.4	1
173.6	1
173.95	1
174.4	1
175.0132	2
176.1	1
176.45	1
176.9	1
177.3	1
177.9	1
178.2	1
178.4	1
178.9769	1
179.2857	1
181.1	1
181.4	1
185.2	1
186	1
186.2	1
187.2583	1
189.0351	2
191.02	1
191.4	1
191.8	1
192	1
193.25	1
194.1	1
195.4	1
199.55	1
201.2077	1
203.0625	3
204.1	1
205.1167	1
207.1667	1
207.7	1
213.1	1
213.5	1
213.7	1
214.1	1
214.5	1
215.0771	3
216.1	1
217.1956	1
218.25	1
219.2565	2
221.1	1
221.6	1
228.4	1
229.0966	1
230.1	1
231.2625	1
231.5	1
232.4	1
233.2017	4
234.5	1
234.8385	1
235.2778	1
240.9	1
241.325	1
241.6	1
243.1859	6
245.2547	1
246.3	1
246.5	1
247.2074	3
248.1	1
248.45	1
248.9	1
249.2	1
249.6	1
255.325	1
255.9	1
256.3	1
257.2877	4
258.3	1
258.5	1
259.2413	4
261.2542	1
263.4	1
269.4	1
271.15	1
272	1
273.2913	3
275	1
275.3	1
276.6	1
283.8	1
284.6	1
284.9	1
285.4	1
285.9	1
286.3	1
287.1875	4
287.6371	1
289.15	1
298	1
299.26	1
299.6333	1
299.9	1
301.25	1
301.7	1
303.9	1
309.4	1
311.2	1
311.9	1
313.2763	1
314.6	1
325.6	1
325.8	1
326.1	1
327.05	1
327.35	1
327.6	1
328.8	1
337.1	1
339.2	1
340	1
340.4	1
341.2	1
341.6	1
341.8	1
351.1	1
351.4	1
351.6	1
352	1
354.425	1
364.8	1
365.4	1
365.7	1
366.2	1
366.55	1
369.3687	999
371.1	1
371.35	1
371.6	1
394.6	1

NAME: Coprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.466
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-WXXXDBQUSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00008; CAS 360-68-9; LIPIDBANK SST9060;
Comment: PrecursorMz=371.466, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 233
38.35	1
38.8	1
39.05	1
39.3	1
39.5	1
39.8	1
40	1
40.225	1
41.15588	15
43.09282	78
43.85	1
44.15	1
45.2	1
50.2	1
50.5	1
50.9	1
51.3	1
51.8	1
52	1
52.7	1
53.1125	3
55.05774	371
55.97778	4
57.08863	167
59.3	1
61.1	1
64.2	1
64.4	1
64.7	2
65.1	3
67.09775	615
69.0692	427
70.09	2
71.09156	51
71.85	1
72.1	1
72.3	1
72.675	1
73.01667	1
73.4	1
73.6	1
74.9	1
75.1	1
75.3	1
77.06131	30
77.7	2
79.01011	347
81.08758	999
83.0838	216
84.3	2
85.09166	5
87.8	1
88.7	1
88.95	1
91.03772	144
93.06881	467
95.02366	854
97.07209	37
98	1
98.7	1
101	1
101.8	1
102.6	1
102.8	1
103.7	2
105.0353	110
107.0378	266
109.0637	312
110.05	1
110.4	1
110.6	1
111.1357	3
111.8	1
113.7	1
114.825	1
115.2	1
116.25	1
117.0556	4
119.0584	49
121.0669	115
123.015	46
123.8	1
124.85	1
126.9	1
129.1	1
129.3	1
130	1
130.36	1
131.0647	4
132.2125	2
133.08	35
133.7	2
134.0462	3
135.0372	69
136	1
137.0571	3
141.3	1
142.4	1
143	1
143.2	1
143.7	1
145.0133	6
145.7714	2
146.2125	2
147.1292	28
147.9	1
149.1025	17
150.2	1
150.7	1
151.1	1
155.2	1
157.05	1
157.7	1
158.1	1
158.3	1
158.9	2
159.2571	3
159.8	1
160.1667	1
160.45	1
160.8	2
161.1	2
162.1	1
162.35	1
163.25	3
167.2	1
167.7	1
169.4	1
170.6	1
171.1	1
171.9	1
172.7	1
173	1
173.4	1
173.8	1
174.175	1
174.7	1
175.1833	1
175.4	1
175.85	1
176.8	1
177	1
177.5	1
181.1	1
182.7	1
183.6	1
184.95	1
185.2	1
185.5	1
186.2	1
186.7	1
187	1
187.3	1
187.55	1
188.25	1
189.14	2
189.4667	1
190.5	1
190.7	1
191	1
191.3	1
193.3	1
199.3	1
199.6	1
201	1
201.4	1
201.9	1
202.8	1
203.05	1
203.3	1
203.5	1
205.1	1
205.4	1
206.65	1
211	1
214.4	1
214.7	1
214.9	1
215.3	1
216.25	1
216.55	1
216.85	1
217.3	1
226.3	1
226.5	1
228.6	1
229.25	1
231.05	1
231.3	1
231.9	1
236.8	1
238.8	1
239.2	1
240.85	1
241.4	1
241.9	2
242.8	1
243	1
243.4	1
244.1	1
244.3	1
251	1
252	1
256.2	1
257.1	1
258	1
259.7	1
262.9	1
263.5	1
264.4	1
266.3	1
269.2	1
270.9	1
271.1	1
279.45	1
283.2	1
284.2	1
287.8	1
294	1
296	1
297.4	1
301.4	1
313.05	1
313.5	1
313.8	1
314.3	1
325.3	1
326.7	1
341.3	1
342	1
356.2	1
356.8	1
371.3	1

NAME: Coprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.466
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-WXXXDBQUSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00009; CAS 360-68-9; LIPIDBANK SST9060;
Comment: PrecursorMz=371.466, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 277
39.1	1
39.8	1
41.2	7
41.8	1
43.04335	32
43.9	1
51.05	1
52.6	1
53.22	2
55.06132	153
56.04375	3
57.11585	122
58.3	1
58.6	1
58.8	1
59.2	1
60.9	1
61.2	1
64.1	1
65.025	1
67.08712	329
69.06265	365
71.06099	60
72	1
72.5	1
72.75	1
73.05	1
74.3	1
74.8	1
75.5	1
75.9	1
77.1	9
79.02458	168
81.07498	877
82.01667	7
83.07853	248
84.1	1
85.11176	13
86.2	1
88.7	1
89.05	1
89.5	1
91.03542	36
93.09614	379
95.04257	999
97.10713	79
98.05	1
98.65	1
99.4	1
99.85	1
100.55	1
100.8	1
101	1
101.3	1
101.6	1
102.2	1
102.8	1
103.4	1
105.0449	69
107.0359	282
109.0663	451
110.15	2
110.4	1
111.02	11
113.2	1
116.1	1
116.5	1
116.9286	1
117.2	1
117.4	1
118.0833	2
118.9899	37
121.0788	206
123.0391	96
123.9	1
124.25	1
124.75	1
125.3	1
128.9	1
129.2	1
129.4	1
129.7	1
129.95	1
130.25	1
131.225	3
132.3	1
133.1118	29
135.0443	115
136.4	1
137.1112	17
138.1	1
141.5	1
142.4	1
143.25	1
144	1
144.5	1
145.0696	9
146.15	2
147.1115	29
149.1157	83
150.225	1
150.5	1
150.8	1
151.1572	5
151.7	1
152.05	1
156.3	1
157	1
157.9	1
158.3	1
158.6	1
159.2769	5
160.0167	2
161.1279	16
162.15	2
163.094	25
164.2	1
164.5	1
165.1	1
165.4	1
165.7	1
167.3	1
169.3	1
170.3	1
171.05	1
171.75	1
172.2	1
172.7667	1
173.1	1
173.4333	1
173.7	1
173.9	1
174.4167	1
174.9895	11
175.7	1
176.15	1
177.1297	7
177.9	1
178.1	1
178.7	1
179.0375	1
179.425	1
179.9	1
183.4	1
184.9	1
185.2	1
185.5	1
185.8	1
186.3	1
186.5	1
187.2	1
187.8	1
188.1	1
188.3	1
189.1927	8
189.95	1
190.3	1
190.55	1
191	2
191.4	1
192.2	1
192.6	1
193	1
193.4	1
197.4	1
198.2	1
199.2	1
200	1
200.2	1
200.5	1
200.9	1
201.3	1
202.25	1
203.2937	6
203.8	1
204.3	1
205.1	2
206.7	1
207.1	1
207.4	1
208	1
208.7	1
209	1
213.1	1
214.2	1
214.4	1
215.27	4
216	1
216.3	1
216.7	1
217.2	1
217.5	1
219.0333	1
219.5	1
221.2	1
223.5	1
227.1	1
227.3	1
229	1
230.6	1
231.1	1
232	1
232.25	1
232.9	1
233.1	1
233.5	1
233.7	1
239.8	1
240.1	1
240.6	1
241.2	1
241.5	1
242.6	1
245.3	1
245.6	1
247	1
247.4	1
247.6	1
248.4	1
249.5	1
250	1
250.7	1
250.95	1
252	1
256.2	1
257.1	1
257.4	1
257.95	1
259.05	1
259.7	1
260.7	1
260.9	1
261.1	1
261.3	1
261.5	1
265.2	1
267	1
268.4	1
272.3	1
272.8	1
273.15	1
273.7	1
273.9	1
275.3	1
275.5	1
275.8	1
276.1	1
277.8	1
279.5	1
284.1	1
284.3	1
286.85	1
287.5	1
287.7	1
289.1	1
301.2	1
303.3	1
310.7	1
312.8	1
315.3	1
315.7	1
327.1	1
328.4	1
341.9	1
342.15	1
345	1
351.9	1
356.1	1
356.4	1
356.6	1
368.8	1
369.9	1
371	1
371.4	1
371.7	1
372.3	1
382.9	1

NAME: Coprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.466
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-WXXXDBQUSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00011; CAS 360-68-9; LIPIDBANK SST9060;
Comment: PrecursorMz=371.466, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 295
38.8	1
39.2	1
39.8	1
40.2	1
41.025	2
42.3	1
42.92941	6
50.9	1
53	1
53.5	1
55.04962	50
56.07273	2
57.07756	95
58.2	1
58.7	1
59.2	1
61.7	1
63.6	1
65.25556	2
67.10739	180
69.06967	281
71.09284	85
71.8	1
72.1	1
72.5	1
72.85	1
73.15	1
73.6	1
73.8	1
75.1	1
76.43333	1
77.11538	2
77.8	1
79.01516	65
81.0753	640
83.07705	237
84	1
85.12086	31
86.2	1
88.7	1
88.9	1
89.2	1
89.55	1
89.9	1
91.06394	23
93.04839	183
95.03838	999
97.06712	127
98.8	1
99.1	1
101.15	1
101.4	1
101.6	1
102.9	1
103.2	1
103.5	1
103.7	1
104.1	1
105.1169	16
107.029	240
109.0653	616
111.0435	41
111.8	1
112.4	1
112.6	1
112.9333	2
113.4	1
115.4	1
116.6	1
116.9	1
117.3	1
117.7	1
118.125	2
119.0591	25
121.0804	250
123.0589	186
124.475	1
125.14	6
126.3	1
126.9	1
127.2	1
127.4	1
128.6	1
128.8	1
129.3	1
130.2	1
130.4	1
130.8333	1
131.9286	1
133.1304	39
135.0792	287
136.1786	3
136.4	2
137.0858	67
138.5	1
138.9	1
139.3	1
142.1	1
142.8	1
143.3	1
144	1
144.5	1
144.9667	5
147.1105	79
149.1018	227
149.8	1
151.1246	34
153.2	1
153.7	1
156.1	1
158.1	1
159.1	2
159.5	1
159.875	2
160.1583	2
161.0481	30
163.1375	111
164	1
164.2	1
165.0745	9
166.9	1
169	1
170.8	1
171	1
171.2	1
172.5	1
172.7	1
172.9818	2
174.1333	2
175.075	24
176	1
177.1679	35
178.3	1
179.1906	12
184.1	1
185.15	1
186.7	1
187.1714	3
187.9	1
188.1778	2
189.1731	89
191.1364	13
191.95	1
192.2	1
193.1835	18
197	1
199.15	1
199.45	1
200.2	1
200.7	1
201.2286	1
201.6	1
202.14	1
202.4	1
203.0948	26
203.825	1
204.1333	1
204.4	1
205.1494	17
207.0889	10
208.2	1
213.2	1
214.1	1
215.0538	2
216.169	11
217.1492	22
218	1
218.3	1
219.1632	7
220.15	1
220.9375	2
221.2	1
221.525	2
226	1
228.9	1
229.2	1
229.7	1
230	1
230.45	1
230.9	1
231.1	2
231.9	1
232.2	1
232.55	1
233.1918	9
234.2	1
234.9	1
235.1	1
239.4	1
240.1	1
241.25	1
242.9	1
244.1	1
244.4	1
244.9	1
245.3222	3
246.1	1
246.4	1
247.2583	5
247.5071	3
248.3	1
249	1
249.3	1
249.7	1
250.9	1
251.3	1
252.9	1
257.6	1
258.2	1
258.5	1
259.3	2
259.6	1
260.2	1
261	3
262.9	1
263.2	1
263.7	1
264.1	1
264.6	1
265.1	1
266.8	1
267.2	1
268	1
270.1	1
271	1
271.3	1
272	1
272.3	1
272.8	1
273.1833	1
275.355	4
277	1
277.3	1
277.6	1
279.35	1
280.5	1
282.3	1
283	1
283.2	1
283.4	1
285	1
285.5	1
286	1
286.6	1
286.95	1
287.3667	1
287.85	1
289.5273	4
292.9	1
293.1	1
297.1	1
299.1	1
299.55	1
300	1
300.6	1
300.8	1
301.05	1
301.3	1
302.2	1
302.5	1
302.9	1
303.3	1
303.65	1
313	1
314.5	1
315.4111	2
316.1	1
316.5	1
327.2	1
327.6	1
327.9	1
328.1	1
328.4	1
328.9	1
329.3	1
329.6	1
330.1	1
336.9	1
340.1	1
341.7	1
341.9	1
342.1	1
342.4	1
343.25	1
343.6	1
353	1
353.4	1
353.8	1
355.7	1
355.95	1
356.2	1
356.4	1
356.7	1
371.4318	25
372.3	1

NAME: Coprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.466
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-WXXXDBQUSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00012; CAS 360-68-9; LIPIDBANK SST9060;
Comment: PrecursorMz=371.466, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 306
38.7	1
39	1
39.6	1
40.4	1
40.6	1
41	2
41.4	1
42.1	1
42.45	1
43	5
43.5	1
52.9	1
53.6	1
54	1
54.2	1
54.4	1
54.93462	9
57.08226	41
57.75	1
58.5	1
64.6	1
65.4	1
65.7	1
67.11102	78
69.04265	140
70	2
71.06341	54
73.02	3
73.4	1
76.5	1
77	2
77.2	1
77.4	1
77.7	1
78.2	1
79.17408	18
81.06615	575
83.0857	259
84.2	1
84.85577	17
85.7	1
86.5	1
88.2	1
88.8	1
89.1	1
89.5	1
90	1
90.2	1
90.8625	5
91.38334	2
93.02772	88
95.03442	999
97.08515	259
97.95	2
98.3	1
99.03077	9
99.4	1
100.95	1
101.25	1
104	1
105.0833	16
105.5	3
107.0168	158
109.0662	790
111.0396	156
112.3	1
112.55	1
112.8	1
113.08	3
117.05	1
118.1	1
119.006	17
120.1	5
121.0568	313
121.8722	6
123.0539	420
125.0787	59
126.1	1
126.3	1
127	2
127.6	1
128.1	1
128.8	1
129.275	1
129.5	1
130.4	1
130.75	1
131	1
131.2	1
131.5	1
131.7	1
132.05	1
133.0513	26
133.725	4
135.0782	479
137.1049	228
138.4	1
139.0647	11
140.3	1
140.9	1
141.1	1
141.3	1
143.1	1
144.4	1
144.7	1
144.95	1
145.425	1
146.2	2
147.1295	58
149.0903	491
150	2
151.1642	100
151.9	1
152.9	1
153.2	2
153.5	2
153.8	1
155.4	1
155.9	1
157.2	1
157.4	1
158.45	1
158.7	1
159.175	3
159.6	1
160.12	3
161.0665	59
162.1445	6
163.1194	303
164.1	2
165.1741	87
165.8	1
167.15	1
169	1
171.1	1
172.9667	2
173.3	1
174	1
174.3	1
175.0745	65
176.175	1
177.1813	187
178.1	1
178.5	1
179.2189	91
180.3	1
180.55	1
180.95	1
181.2	1
182.5	1
183.2	1
184.85	1
185.2	1
186.6	1
186.8	1
187	2
187.5	1
189.1898	248
189.8833	2
191.2062	64
192.1	1
193.1572	105
194.2	1
194.4	1
194.8	1
195	1
195.5	1
198.8	1
199.1	1
200	1
200.3	1
200.9	1
201.4	1
202.2583	4
203.1888	147
203.9	2
204.2833	2
205.2321	72
205.9	1
207.1394	116
208.95	1
213.2	1
213.55	1
213.8	1
214.9357	9
215.3375	5
217.1694	86
218.2	1
219.1602	55
220.9107	9
221.3568	29
221.9	1
226	1
226.8	1
229	1
229.2	1
230.5	2
231.2224	56
232.375	1
233.1542	67
234.2	1
234.45	1
235.0391	8
235.4692	4
235.9	1
238.9	1
241	1
241.4	1
242.9	1
243.3	1
243.5	1
243.9	1
244.46	2
245.2796	32
246	1
246.25	1
246.6	1
247.2522	61
248.2	1
249.2444	6
250.1	1
253.3	1
256.5	1
257.1	1
257.3	2
258.25	3
259.2634	37
260.25	1
261.312	82
262.4	1
263.36	3
263.7	2
264.8	1
266.7	1
266.9	1
267.4	1
269.2	1
269.4	1
271.3	1
271.6	1
272.4	1
273.3367	10
274.475	1
275.3219	42
276.1	1
277.14	2
277.5	1
277.7	1
278.9	1
279.5	1
281.3	1
282.5	1
284.8	1
285.15	1
286.35	1
286.975	4
287.2	5
288.3	1
288.5	1
289.255	26
289.9	1
292.8	1
294.5	1
296.6	1
297.1	1
297.7	1
299.3	1
300.05	1
301.2188	11
301.9	1
302.6	1
303.12	3
303.9	1
311.1	1
312.9	1
313.3	1
313.6	1
313.8	1
314.34	3
315.2111	12
316.3	1
316.5	1
327.3	1
328.1	1
328.55	1
329.3	2
329.5	1
339.1	1
339.6	1
342	1
342.45	1
342.9	1
343.2	1
343.5	1
353.1	1
353.3	1
353.7	1
355.3	1
355.5	1
356.2	2
356.4818	4
357	1
369.2	1
369.9	1
371.4081	906
372.6	1

NAME: Coprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.466
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-WXXXDBQUSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00013; CAS 360-68-9; LIPIDBANK SST9060;
Comment: PrecursorMz=371.466, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 269
40.8	1
41	1
41.2	1
43.2	1
53.1	1
53.4	1
55	1
55.4	1
55.75	1
57	1
57.2125	1
65.7	1
65.9	1
66.90952	2
67.27143	1
67.8	1
68	1
68.3	1
68.9	1
69.13333	2
69.95	1
70.2	1
70.91212	3
73.1	1
76.8	1
78.7	1
78.95	1
79.2	1
79.4	1
81.08854	32
82.125	1
83.10286	11
83.8	1
84.88462	1
85.33572	1
85.9	1
89.05	1
90.6	1
90.8	1
91.2	1
92.1	1
93.27273	2
93.775	1
95.04688	63
97.09688	21
98	1
98.6	1
98.9	1
99.2	1
100.6	1
103	1
104.05	1
104.3	1
104.6	1
104.8	1
105.225	1
105.7	1
105.95	1
107.0337	7
109.0578	55
111.0703	29
113.1308	1
115.1	1
118	1
118.8	1
119.1	1
119.6333	1
119.975	1
121.0448	23
123.0349	34
123.8	1
125.1179	16
127.04	1
127.9	1
128.7	1
129	1
129.5	1
131.7	1
132	1
132.6	1
133.0778	1
134.14	1
135.0846	49
137.0934	26
138.05	1
138.4	1
139.1318	4
140.75	1
141.1	1
141.45	1
141.9	1
144.9	1
145.7	1
146.1	1
146.35	1
147.2	4
149.1217	56
149.8	1
150.1	1
151.104	25
151.8	1
153.0207	2
153.4	1
155	1
157.8	1
159	1
159.4	1
159.7	1
159.95	1
161.0909	4
161.7818	1
163.1575	42
165.1219	25
165.8	1
166.3	1
166.8	1
167.1	1
172.3	1
172.7	1
172.9	1
173.35	1
173.8	1
174.3	1
175.268	4
176.175	1
177.2019	35
178.4	1
179.1807	25
180.2	1
180.975	1
181.3429	1
183.25	1
184.9	1
186.1	1
186.85	1
187.2	1
187.4	1
187.6	1
188	1
189.1992	21
190	1
191.1617	17
191.7	1
192	1
193.1987	25
193.8	1
194.1	1
194.5	1
195.1	1
195.5	1
199.15	1
200.8	1
201.3	1
201.7	1
202.1	1
203.1348	26
203.9	1
205.2137	17
207.1752	46
208.1	1
208.7	1
209	1
213.8	1
214.2	1
214.9348	2
217.1793	21
218	1
218.4	1
219.0246	5
221.1895	16
223.1	1
229.5	1
229.96	1
231.214	15
232.2	1
233.2091	11
234.3	1
235.1462	4
236.4	1
239.1	1
240.85	1
241.15	1
241.4	1
242.8	1
243	1
243.5	1
243.9	1
244.2	1
245.2319	13
246.1	1
246.5	1
247.3239	10
248.05	1
248.5	1
248.8	1
249.5235	1
256.4	1
257.1	1
257.4	1
257.9	1
258.1	1
258.6	1
259.2417	14
260.2	1
261.3154	26
263.2	1
266.5	1
266.9	1
267.25	1
267.7	1
269.6	1
271.7	1
272.2	1
272.8	1
273.216	4
274.5	1
275.2599	11
276.8	1
277.3	1
277.65	1
279.5	1
280.8	1
285.5	1
286.3	1
286.5	1
287.1087	2
287.4	1
288.3	1
288.5	1
289.3458	8
290.3	1
300.1	1
300.7	1
301.1923	2
302.4	1
303.275	1
303.6	1
313	1
313.3	1
313.7	1
314.4	1
315.2874	6
317.4	1
327.15	1
327.9	1
328.3	1
329.1	1
329.3	1
329.5333	1
330.5	1
339.2	1
341.1	1
342	1
342.4	1
342.9	1
343.1	1
343.4	1
353.2667	1
353.7	1
354.4	1
355.2	1
356.3353	1
367.1	1
367.7	1
368.5	1
368.8	1
369.2	1
369.6	1
371.4129	999

NAME: Coprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.466
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-WXXXDBQUSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00014; CAS 360-68-9; LIPIDBANK SST9060;
Comment: PrecursorMz=371.466, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 184
67	1
70.9	1
71.2	1
72.9	1
80.875	1
81.15	1
82.7	1
82.9	1
83.2	1
93.85	1
95.04667	2
96.5	1
97.03333	1
105.9	1
106.65	1
106.9	1
108	1
108.9417	2
109.3	1
109.8	1
110.9571	1
111.2778	1
113	1
119.6	1
120.5	1
120.9667	1
121.375	1
122	1
122.2	1
122.45	1
122.8	1
123.1444	1
125.0667	1
125.3167	1
127.1	1
127.3	1
128.7	1
129.3	1
133.9	1
134.4	1
135.0375	2
135.7	1
135.9	1
136.5	1
137.11	1
138.6	1
139.05	1
139.3	1
140.8	1
146.8	1
148.4	1
149.1143	3
150.8917	1
151.25	1
152	1
153.1	1
153.5	1
161	1
161.3	1
162.4	1
163.0261	3
165.24	1
167	1
174.3	1
174.5	1
175.075	1
175.325	1
176.2	1
177.088	3
178.4	1
179.2913	2
181.1333	1
181.7	1
189.1167	1
191.1579	3
192	1
193.3182	2
194.2	1
195.2	1
201.4	1
203.0562	2
203.5	1
203.7	1
204.9364	2
205.2889	1
206.1	1
207.1733	2
214.6	1
215	1
215.25	1
215.9	1
216.3	1
217.1823	2
218.2	1
219.1296	2
221.14	1
221.4444	1
223.3	1
230.5	1
231.3286	2
231.9	1
232.45	1
233.2083	2
234.5	1
234.8	1
235.2667	1
235.6	1
241.1	1
241.35	1
241.6	1
243.3	1
243.9	1
244.5	1
245.1689	3
245.8	1
246.6	1
247.2318	3
249.5	1
249.8	1
257.4	1
257.65	1
258.3	1
259.28	2
259.7	1
261.321	3
262.8	1
263	1
263.2	1
263.4	1
273.275	1
273.5	1
274.45	1
275.3813	2
277.2	1
278	1
279	1
279.2	1
285.1	1
286	1
286.925	1
287.34	1
289.2917	2
289.9	1
291.3	1
293	1
297.1	1
300.2	1
301.1636	1
301.6	1
302.5	1
302.9	1
303.4	1
303.75	1
314.2	1
314.6	1
315	1
315.2	1
315.6	1
317	1
328.2	1
329.3	1
329.6	1
330	1
338.2	1
343.6	1
353.6	1
353.8	1
355	1
355.35	1
355.8	1
356.1	1
356.4	1
359.1	1
366.5	1
367.6	1
368.1	1
368.3	1
368.5	1
368.95	1
369.4	1
369.7	1
371.4146	999
372.525	1
372.9	1

NAME: Epicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.471
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00016; CAS 516-92-7; LIPIDBANK SST0006;
Comment: PrecursorMz=371.471, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 230
38.5	1
38.85	1
39.1	1
39.3	1
39.9	1
40.3	1
41.16956	20
43.05526	81
44	1
45.4	1
49.3	1
51.25	1
51.95	1
52.575	1
53.05714	3
55.05969	325
57.09864	156
58	1
58.3	1
58.6	1
58.95	1
61	1
61.4	1
62	1
62.8	1
63.4	1
63.7	1
64.86111	4
65.25555	4
67.08143	534
69.0746	429
70.4	3
71.08623	53
72.05	1
72.3	1
73.13333	3
75	1
77.00678	25
79.03087	291
81.07971	985
83.09203	187
84.3	1
84.7	2
85.0931	6
85.8	1
86.9	1
88.1	1
89.275	1
89.5	1
89.7625	2
91.04286	150
93.07797	531
95.02874	999
96.25789	4
97.09706	43
98.4	1
100.8	1
101.3	1
101.8	1
102.9267	3
103.35	1
105.0369	115
107.0263	313
109.0759	365
110.3	1
110.6833	1
111.2	1
114.8	1
115.1	1
115.7	1
116.25	1
116.8	1
117	3
117.7667	3
119.0882	49
120	3
121.051	132
121.9125	2
122.9808	22
125	1
125.5	1
127.9	1
128.4	1
128.7	1
128.9	1
129.2	1
129.7	1
129.95	2
130.4	1
131.063	6
132.0259	6
133.1167	33
134.1167	6
135.1082	67
135.8	1
136.2667	1
137.0357	6
138.2	1
138.6	1
141.3	1
141.9	1
142.2	1
142.4	1
142.7	1
143.4	1
143.6	1
143.9	1
144.2167	1
145.0316	4
147.0914	27
148.15	2
149.0825	22
149.85	1
150.9	1
151.2	1
152.4	1
154.2	1
155	1
156.9	1
157.7	1
158.15	1
159.0613	7
160	2
160.2733	3
160.88	4
161.8	1
162.1	1
162.45	1
163	2
163.8	1
164.8	1
168.3	1
169.1	1
169.4	1
171.3	1
171.7	1
172.225	1
172.6	1
173.2286	3
174	1
174.35	1
174.8833	1
175.1556	2
176.1	1
177	1
177.2	1
177.6	1
178.4	1
178.8	1
179	1
179.3	1
180.2	1
183.4	1
185.2	1
185.45	1
186.2	1
186.55	1
186.85	1
187.5	1
188.05	1
188.4	1
188.6	1
188.8	1
189.3333	1
191.1	1
191.35	1
193	1
200.1	1
200.4	1
200.95	1
201.3	1
201.8	1
202	1
202.2	1
202.8333	1
203.3	1
213.4	1
214.9	1
215.5	1
215.9	1
216.6	1
216.9	1
217.1	1
217.3	1
219	1
225.6	1
226	1
226.9	1
228.3	1
229.1	1
229.3	1
229.85	1
231.15	1
235.1	1
238.9	1
240	1
241.3	1
243.4	1
244.1	1
245.2	1
246.8	1
247.9	1
248.1	1
249.3	1
250.8	1
251	1
253.7	1
254	1
255.3	1
256.6	1
257.2	1
258.15	1
261.8	1
262.9	1
264.6	1
265.4	1
267.1	1
268.8	1
270.8	1
273	1
275.1	1
285.1	1
285.3	1
287.15	1
312.8	1
313	1
313.25	1
326.05	1
353.5	1
368.7	1

NAME: Epicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.471
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00017; CAS 516-92-7; LIPIDBANK SST0006;
Comment: PrecursorMz=371.471, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 296
38.3	1
38.8	1
39	1
39.35	1
41.068	5
43.04852	37
44.95	1
51	1
51.5	1
51.8	1
52.2	1
53.36	1
53.94546	4
55.081	150
57.1047	125
58.5	1
58.9	1
59.1	1
60.7	1
61	1
62.6	1
63.3	1
63.6	1
64	1
65.1	1
67.09196	319
69.05588	324
71.07217	63
72.675	1
73.025	1
74.8	1
75.2	1
75.5	1
76.25	1
76.91	7
77.8	1
79.01066	158
81.07339	886
83.07867	268
84.325	3
85.22593	10
85.9	1
89.1	1
91.04235	67
93.07393	363
95.05408	999
97.08744	82
98.05	1
98.95	1
99.2	1
99.9	1
100.7	1
100.9	1
101.3	1
101.5	1
101.7	1
102.4	1
103	1
103.8375	1
105.0097	79
107.0306	307
109.0784	526
110.4	2
111.0444	10
112.35	1
113	1
113.7	1
114.4	1
115.7	1
116.2	1
116.8625	1
117.5	1
119.0765	44
121.0717	205
123.0254	108
124.25	1
124.95	1
125.5	1
127.8	1
128.2	1
129.1	1
129.7	1
130.05	1
130.5	1
131.2	8
133.0626	38
135.0439	135
136.1	1
137.116	19
137.9	1
138.3	1
142.4	1
142.7	1
143.3	1
143.6	1
143.9	1
144.9926	5
147.1199	44
149.0858	63
150	1
151.1909	4
151.5	1
153	1
154.9	1
156.6	1
157.05	1
157.8	1
158.15	1
159.0956	8
160	5
161.0877	21
162.3875	1
163.07	26
163.9	1
164.4	1
164.8	1
165.1	1
165.4	1
168.8	1
169.2	1
169.9	1
171.1	1
171.4	1
171.75	1
172	1
172.8	1
173.25	4
173.7	1
175.1514	6
175.8	1
176.1	1
176.4	1
176.8	1
177.052	5
178	1
179.25	1
183.4	1
184.4	1
184.75	1
185	1
185.55	1
186.55	1
186.8	1
187.38	2
187.875	1
188.3	1
189.2091	20
190.3	1
190.675	1
191.0167	1
191.425	1
191.8	1
192.9	1
193.2	1
193.475	1
197.7	1
199.2	1
199.4	1
199.6	1
200	1
200.4	1
200.85	1
201.2	1
201.9	1
202.15	1
202.7	1
203.2154	5
204	1
204.6	1
205.1	1
205.35	1
205.7	1
206.6	1
206.8	1
207.1	1
207.6	1
211.2	1
213	1
215.0524	4
215.6	1
216.2	3
217.0118	3
217.85	1
218.8	1
219.3	1
220.9	1
221.4	1
227.1	1
228.1	1
228.7	1
229	1
229.4	1
229.7	1
230	1
230.25	1
230.9	1
231.45	1
232.8	1
233.2	1
233.8	1
234.85	1
239	1
239.9	1
241.1	1
241.3	1
244	1
244.3	1
244.55	1
244.8	1
245.2	1
245.4	1
245.8	1
246.3	1
247.05	1
247.3	1
248.7	1
249.5	1
251	1
251.3	1
252	1
256.3	1
257.05	1
257.3	1
257.8	1
258.1	1
258.3	1
258.8	1
259.05	1
259.45	1
260.2	1
260.5	1
260.9	1
261.25	1
261.65	1
263.2	1
267.2	1
268.3	1
268.5	1
270.2	1
270.7	1
270.9	1
271.5	1
271.7	1
274.5	1
274.7	1
275.1	1
275.5	1
278.2	1
278.7	1
279	1
283	1
284.8	1
285.1	1
285.4	1
285.95	1
286.6	1
287.4	1
288.7	1
294.2	1
296.5	1
297	1
297.2	1
297.4	1
299	1
300.1	1
300.3	1
300.5	1
300.8	1
303.2	1
311.8	1
312.9	1
313.5	1
314.45	1
315	1
315.3	1
315.6	1
315.8	1
316	1
316.8	1
323.75	1
326.6	1
327.2	1
327.5	1
328.1	1
328.3	1
329.8	1
339.6	1
341.9	1
343.1	1
353.4	1
356.15	1
356.7	1
356.9	1
369.1	1
369.8	1
371.15	1

NAME: Epicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.471
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00018; CAS 516-92-7; LIPIDBANK SST0006;
Comment: PrecursorMz=371.471, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 326
37.8	1
40.3	1
41.3	2
41.9	1
42.84615	5
43.6	1
44	1
45.25	1
52.1	1
52.8	1
53.1	1
53.3	1
53.775	1
54	1
55.07984	48
57.10706	99
58	1
58.25	1
58.6	1
58.8	1
63.8	1
64.5	1
64.76667	1
65.2	1
65.4	1
67.07543	135
69.06208	246
71.04694	67
72.1	1
72.3	1
72.6	1
72.85	1
73.15	1
73.5	1
75.9	1
76.4	1
77.025	2
79.00716	65
81.08179	673
83.07876	289
84	2
85.08509	22
85.8	1
86.2	1
88.8	1
89.1	1
89.3	1
89.9	1
90.32	2
91.06699	20
93.06955	245
95.02582	999
97.07612	148
99	3
99.9	1
100.45	1
101.1	1
102.5	1
102.8	1
103.1	1
103.4	1
104.175	2
105.0051	46
107.0223	254
109.0651	664
110	1
111.0118	40
112.1	1
112.4	1
112.75	1
113	1
114.8	1
117.3	1
117.8	1
118.1	1
118.9986	27
121.0827	281
123.0379	231
124.8	2
125.0636	4
125.3	2
125.8	1
126.9	1
127.3	1
128	1
128.8	1
129.3	1
129.6	1
130.1	1
130.3	1
130.9714	3
131.7	1
132.992	48
133.7	3
135.0411	313
135.8	1
137.0558	50
138.15	1
138.75	1
139.35	1
141.3	1
141.5	1
142.9	1
143.2	1
144.1	1
145.0793	6
147.0802	35
149.1011	238
149.9	1
151.1086	23
152.3	1
152.9	1
153.1	1
153.3	1
157.1	1
157.5	1
157.9	1
158.3	1
159.2	4
161.156	32
163.1063	130
163.9	1
165.0257	14
165.6	1
166.3	1
166.5	1
166.8	1
168.1	1
169.2	1
170.3	1
171.2	1
172.05	1
172.775	2
173	2
174	2
174.2	3
175.0511	26
176.0714	3
177.1619	33
178.05	1
178.4	1
179.1833	14
180.2	1
181.1	1
181.4	1
184.2	1
184.5	1
184.9	1
185.4	1
185.95	1
186.35	1
187.3286	3
187.9	1
189.1301	88
191.1617	14
192.1	1
192.5	1
193.1886	17
193.7	1
195.3	1
197.4	1
198.7	1
199	1
199.5	1
199.85	1
201.1	1
201.45	2
202.1	3
203.1726	28
204.6	1
205.071	12
206.1	1
206.4	1
207.07	4
207.3	3
207.5	2
208.3	1
209.1	1
209.4	1
209.6	1
212.7	1
213.05	1
213.3	1
213.8	1
214.4	1
215.0364	9
215.4	1
216.0615	10
217.062	19
218.3	1
219.2224	11
220	1
220.8	1
221.3538	3
227.2	1
229.35	2
230.2333	4
230.9458	5
231.3571	3
232.1	1
232.3	1
233.125	8
234.9	1
235.4	1
236.5	1
237	1
238.7	1
241.1	1
241.6	1
242.2	1
243.35	1
243.7	1
244.05	1
244.97	2
245.3454	4
246.9071	3
249.025	1
249.7	1
250.2	1
250.8	1
251.1	1
251.9	1
252.1	1
252.8	1
253.8	1
255.2	1
256.1	1
257	1
257.2	1
257.4	1
257.75	1
258.3	1
258.6	1
259.0913	4
259.525	2
260.25	1
261.1955	9
262.3	1
262.9	1
263.1	1
263.4	1
266.9	1
267.2	1
268	1
269	1
270.9	1
271.1	1
271.4	1
272.3	1
273.3	2
273.775	1
274.5	1
275.1	5
275.5	4
275.9	1
277.4	1
280.1	1
281.8	1
283.3	1
283.5	1
284.8	1
285.6	1
286	1
286.2	1
286.55	1
287	1
287.5	1
287.7	1
288.2	1
289.15	4
289.5375	2
289.9	1
291.1	1
292.3	1
292.7	1
292.9	1
293.3	1
293.6	1
295.7	1
296.55	1
297.4	1
298.6	1
299.1	1
300.95	1
301.3	1
301.7	1
301.95	1
302.9	1
303.1	1
303.3	1
303.6	1
303.8	1
310.5	1
310.9	1
311.5	1
311.8	1
312.8	1
313.2	1
314.1	1
314.3	1
315.1667	2
315.4	1
315.9	1
317.3	1
327.4	1
327.9	1
328.2	1
328.5	1
329.15	1
329.4	1
329.6	1
330.7	1
338.65	1
339	1
341.3	1
341.7	1
342.1	1
343.3	1
345.8	1
353	1
353.5	1
355.25	1
355.55	1
356.225	2
358.2	1
371.3194	26

NAME: Epicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.471
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00019; CAS 516-92-7; LIPIDBANK SST0006;
Comment: PrecursorMz=371.471, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 321
40.8	1
41.2	1
41.6	1
42.9	1
43.3	1
43.6	1
52.85	1
53.3	1
54.9	4
55.19474	11
55.85	1
57.07529	49
63.9	1
64.1	1
64.9	1
65.4	1
65.6	1
67.11582	56
69.07389	129
71.03981	59
72.3	1
72.5	1
72.7	1
72.9	1
73.1	1
73.4	1
73.6	1
76.72857	2
77.3	2
77.7	1
78.97143	20
81.07756	497
83.09773	201
85.13297	26
86.05	1
86.4	1
87.4	1
88.8	1
89.4	1
89.75	1
90.2	1
91.2	7
93.1	93
95.029	999
97.09314	217
98.3	1
98.6	1
98.85	5
99.1	2
99.4	2
99.7	1
100.4	1
100.9	1
101.1	1
101.3	1
102.8	1
103.3	1
103.55	1
103.9	1
104.1	1
104.9882	19
107.0448	148
109.0548	766
111.0631	168
112.1	1
112.5	1
112.8	2
113.4	1
114.2	1
115.4	1
116.8	1
117	1
117.2	1
117.55	1
117.95	1
118.4	1
119.1061	9
121.0608	325
123.037	387
125.0744	50
125.9	1
126.65	1
127.0286	2
127.3	1
128.3	1
128.65	2
129.0875	2
129.6	1
130	1
130.2	1
130.7	1
130.9	1
131.225	2
131.675	1
133.1069	25
133.6214	4
135.0425	446
135.8	3
137.0928	182
137.875	1
138.7	1
139.2261	7
141.4	1
142.6	1
142.9	1
143.2	1
144.1	1
145.1059	5
145.7	1
146.05	2
146.3	1
147.1119	67
149.073	456
151.0763	109
152.1	1
152.7	1
153.1667	2
153.5	1
157.45	1
159.0833	7
159.7	3
160.2	2
161.0634	55
163.1103	312
165.1515	86
165.8	1
166.2	1
167.1	1
170.9	1
171.2	1
172.6	1
172.8	2
173.0333	2
173.5	1
173.775	1
174	3
175.0511	51
176.0222	3
176.3	2
177.1595	153
178.2	1
179.1885	80
180.2	1
181.3	1
183.4	1
184.95	1
185.3	1
185.9	1
187.075	2
187.4	1
187.6	1
188.0875	2
189.1529	198
190.2	3
191.0936	63
192	1
193.2104	82
194.6	1
195	1
195.35	1
198.9	1
199.2	1
199.5	1
199.8	1
200.1	1
201	2
201.45	2
202.23	3
203.1436	138
204.3	1
205.1613	53
207.1579	94
208.3	1
208.7	1
208.9	1
210.8	1
213	1
213.2	1
213.5	1
213.8	1
214.2	1
214.45	1
215.1767	34
216.161	44
217.1149	65
218.2	2
218.4333	2
219.1769	45
220	1
220.3	1
220.9941	10
221.3636	16
225.5	1
226.7	1
226.95	1
227.2	1
227.4	1
228.8	1
229.2308	4
229.6	1
230.2	3
231.1266	65
233.1896	55
234.25	1
235.3262	12
237.15	1
239.2	1
239.4	1
240.4	1
241.3	1
241.6	1
241.8	1
243	1
243.5	1
243.9	1
245.1873	31
245.9	1
247.1737	65
248	1
248.9	1
249.42	6
251.25	1
251.6	1
255	1
255.9	1
257	1
257.3	1
257.675	1
258.2	1
259.25	41
260.3	1
261.3217	75
262	1
262.35	1
263.276	7
264.9	1
265.2	1
266.65	1
268.85	1
270.85	1
271.2	1
271.4	1
271.8	1
272.2	1
273.337	21
274.15	1
274.6	1
275.2628	69
276.1	1
276.35	1
276.6	1
277.1	1
277.4	1
279.7	1
280	1
282.8	1
283.1	1
285.6	1
285.9	1
286.3	1
286.6	1
287.3304	23
288.05	1
288.4	1
289.2631	37
290.2	1
291.1	1
291.3	1
292.7	1
293	1
293.25	1
294.7	1
295.1	1
296.25	1
297.1	1
297.4	1
299.05	1
299.3	1
300.1	1
300.4	1
301.4105	11
302.3	1
302.55	1
303.0333	3
303.5	1
311.2	1
311.8	1
312.4	1
313	1
313.45	1
313.9	1
314.4	1
315.2506	25
316.2	1
316.65	1
317.2	1
326	1
326.7	1
327.4	1
328	1
329.325	1
329.6	1
338.9	1
342.35	1
343.05	1
343.35	1
343.9	1
353.1	1
353.3	1
353.5	1
354.9	1
355.2	1
355.4	1
356.1833	3
356.5	2
357	1
369.3	1
369.7	1
369.9	1
370.2	1
371.4007	779

NAME: Epicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.471
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00020; CAS 516-92-7; LIPIDBANK SST0006;
Comment: PrecursorMz=371.471, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 321
40.9	1
41.1	1
42.7	1
55	1
55.2	1
55.9	1
56.45	1
57.05789	1
58.5	1
66.4	1
67.11072	2
67.8	1
69.05111	3
69.8	1
71.15833	2
71.8	1
72.25	1
72.8	1
76.7	1
78.1	1
78.3	1
79.1	1
79.85	1
81.02558	19
81.9	1
82.1	1
83.12914	11
83.8	1
84.65	1
85.07391	2
85.4	1
86.05	1
89	1
90.8	1
91.2	1
91.4	1
91.9	1
93.18462	2
95.02344	50
97.09373	23
97.9	1
98.4	1
99.1625	1
100.9	1
104.1	1
104.88	1
105.2	1
105.4	1
105.95	1
106.8445	3
107.1767	3
109.0904	57
111.0564	26
111.9	1
112.4	1
112.9833	1
113.4	1
113.7	1
115	1
116.5	1
116.7	1
117	1
117.2	1
118.9	1
119.175	1
119.5	1
119.8	1
121.0482	21
121.8	1
123.0348	34
125.0178	13
126.4	1
126.8	1
127.15	1
128	1
128.4	1
128.9	1
129.3	1
129.5	1
129.95	1
130.6	1
130.8	1
131.2	1
132.3	1
132.5	1
132.75	1
133.3	1
134.1722	1
135.0724	39
137.0803	23
137.8	1
138	1
138.2	1
139.0292	4
139.7	1
141.4	1
143.3	1
143.9	1
144.75	1
145.1	1
145.5	1
146.15	1
147.0727	2
148	1
149.0687	54
151.0845	24
152.55	1
152.8	1
153.375	1
153.6	1
155	1
155.4	1
158.5	1
158.7	1
159.4	1
160.1	1
160.5	1
160.9	1
161.8	1
162	1
163.1365	46
163.8333	1
165.129	23
166.1	1
166.4	1
167.1	1
167.4	1
167.6	1
170.6	1
171	1
172.35	1
172.6	1
172.95	1
173.3	1
173.9	1
174.2	1
175.0671	6
175.9	1
177.1349	29
178.2	1
178.4	1
179.1469	19
180.5	1
181.1	1
181.475	1
183.35	1
185.4	1
186.85	1
187.1	1
187.7	1
188.06	1
189.1719	21
189.9	1
191.1435	14
192.1	1
193.2099	12
194.2	1
194.9	1
199.1	1
199.9	1
200.2	1
201	1
201.2	1
201.55	1
201.85	1
203.1574	18
203.8	1
204.26	1
205.1663	14
205.9	1
207.1803	34
207.9	1
208.4	1
208.75	1
209.1	1
209.3	1
213.1	1
214.1	1
214.4	1
214.6	1
215.1322	2
216.228	7
217.127	23
219.2	10
219.975	1
220.25	1
221.1164	9
221.9	1
222.5	1
223.2	1
226.9	1
227.1	1
227.3	1
227.5	1
229.2	1
230.075	1
230.45	1
231.128	11
232	1
233.179	10
234.2	1
235.2467	4
236.8	1
237.2	1
240.1	1
240.3	1
240.9	1
241.2	1
241.5	1
243.1	1
243.8	1
244.1	1
244.4	1
245.2585	10
247.1984	19
248.2	1
249.134	4
250	1
255.2	1
256.9	1
257.2	1
257.5	1
257.8	1
258.3667	1
259.2817	11
260.05	1
261.2933	22
262.2	1
263	1
263.5	1
266.85	1
269.1	1
271.85	1
272.3	1
273.35	4
274.6	1
275.3078	17
276.425	1
277	1
277.35	1
277.9	1
278.2	1
279.2	1
280	1
285.15	1
285.85	1
286.2	1
286.4	1
286.6	1
287.4	3
288	1
288.45	1
289.3392	11
290.9	1
292.8	1
293	1
293.3	1
296.1	1
296.5	1
297.6	1
299.5	1
299.9	1
300.2	1
300.6	1
301.1475	3
302.1	1
302.7	1
303.2	1
303.7	1
310.7	1
311.1	1
312.4	1
313.25	1
313.5	1
313.8	1
314.175	1
315.2145	5
316	1
316.35	1
316.8	1
327.9	1
328.1	1
328.35	1
328.75	1
329.125	1
329.425	1
338.3	1
338.7	1
339.2	1
339.4	1
341.2	1
341.5	1
341.8	1
342.2	1
342.6	1
343.2	1
343.6	1
343.8	1
352.5	1
352.925	1
353.2	1
353.5	1
353.825	1
354.4	1
354.9	1
355.1	1
355.4	1
355.7	1
355.9375	1
356.5	1
357	1
368.1	1
368.9	1
369.1	1
369.475	1
369.8	1
371.3896	999
372.6	1
373	1
373.4	1
374	1

NAME: Epicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.471
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: CC(C4)(C(CC(O)C4)3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00021; CAS 516-92-7; LIPIDBANK SST0006;
Comment: PrecursorMz=371.471, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 225
55.3	1
68.6	1
70.95	1
71.3	1
80.7	1
81.18333	1
82.8	1
83	1
83.2	1
83.45	1
93.3	1
93.9	1
94.875	1
96.2	1
96.9	1
98.4	1
98.8	1
105	1
106.2	1
106.8	1
107.3	1
107.9	1
108.3	1
109.0818	2
109.7	1
110.1	1
110.8	1
111	1
112.2	1
112.7	1
113.1	1
118.3	1
119.1	1
119.6	1
120	1
120.5	1
120.8643	1
121.3	1
121.5	1
121.8	1
123.0222	1
123.6	1
124.1	1
124.5	1
124.7	1
125.4	1
125.6	1
127.1	1
128.15	1
128.95	1
129.2	1
133	1
133.3	1
133.5	1
133.8	1
134.1	1
134.9389	1
135.2895	1
135.95	1
136.2	1
136.5	1
136.8	1
137.3133	1
137.7	1
139.1	1
139.4	1
146.8	1
147.1	1
147.4	1
148.3	1
149.0865	4
150.1	1
150.4	1
150.8461	1
151.3385	2
152.9	1
159.6	1
160.7	1
161	1
161.2	1
161.8	1
162.05	1
162.3	1
163.0945	1
163.8	1
164.2	1
164.45	1
165.0793	2
167.1	1
167.3	1
169	1
174.5	1
174.8	1
175.3	1
177.19	2
177.7	1
178.3	1
179.0444	1
181.2	1
184.7	1
185	1
188.6	1
188.9913	2
191.0583	2
192.05	1
192.3	1
192.6	1
192.87	1
193.2125	1
194.6	1
195.15	1
195.4	1
200.8	1
202.1	1
202.8545	1
203.2111	1
203.7	1
203.9	1
204.8	1
205.325	1
207.1667	4
209.4	1
214.8	1
215.3	1
216	1
216.5	1
217.1333	2
217.6	1
217.85	1
218.4	1
219	1
219.4375	1
220.9	1
227.1	1
229.1	1
229.3	1
230.3	1
230.6	1
230.8	1
231.1643	2
232.2	1
232.4	1
233.02	1
233.4417	1
234	1
234.6	1
235.14	1
235.5	1
241.4	1
242.2	1
244.1	1
244.3	1
244.5	1
245.1438	2
245.5	1
245.8	1
246	1
247.2462	2
247.5437	1
249.2	1
249.5	1
249.7	1
255	1
257.7	1
258.3	1
258.6	1
259.1167	3
259.5692	1
260.3	1
261.1523	3
263.2	1
263.5	1
273.1125	1
273.725	1
275.2814	3
275.9	1
277	1
285.4	1
286.8	1
287.1	1
288.4	1
288.9	1
289.13	1
289.5417	1
296.3	1
299.8	1
300.35	1
301.3	1
301.5833	1
302.1	1
303	1
311.2	1
313.35	1
314.1	1
314.45	1
315	1
315.2	1
315.5	1
316.8	1
328.5	1
329.3	1
329.5	1
338.7	1
339.1	1
342.4	1
352.9	1
353.2	1
353.5	1
353.7	1
354.3	1
354.8	1
355	1
355.3	1
355.7	1
356	1
356.6	1
368	1
368.2	1
368.4	1
369.1	1
369.4	1
369.6	1
371.3903	999
372.8	1
373	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 387.449
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00023; CAS 601-53-6;
Comment: PrecursorMz=387.449, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 280
39.25	1
41.10678	20
43.1044	62
44	1
44.3	1
45	1
49.9	1
50.85	1
51.15	1
51.4	1
51.8	1
52.7	1
53	1
53.46667	2
55.06404	220
57.09934	207
58	1
58.3	1
58.9	1
59.3	1
62.7	1
63.85	1
64.1	1
64.5	1
65.30714	10
67.09247	515
69.06908	431
71.10086	79
71.8	3
72.25	1
72.6	1
73	1
73.35	1
75.6	1
76.3	4
77.02636	37
79.00389	332
81.0831	978
83.13982	149
84.2	2
84.9	3
85.13125	5
86.3	1
88.4	1
88.65	1
89.325	1
91.02517	300
93.09532	509
95.05186	999
96.1	7
97.04172	51
99	1
100.6	1
101.3	1
101.8	1
102.2	1
103	7
103.4	2
103.6	2
105.0405	335
107.0187	244
109.0716	290
110.0103	13
111.0917	8
112	1
113	1
114.5	1
114.9	1
115.3	2
115.6	1
117.0752	40
119.073	175
120.21	7
121.0969	111
122.16	3
123.0722	67
124.3	1
124.7	1
124.9	1
125.4	1
126.9	1
127.4	1
128.0833	2
128.8769	9
129.44	3
130	3
131.1357	67
131.8	2
133.0969	65
133.8	1
135.1235	55
136.1	1
137.1556	6
137.9	1
138.4	1
140.7	1
140.9	1
141.4	1
142.025	1
142.976	9
143.7	1
145.044	70
145.9833	2
147.091	76
148.225	1
149.1656	22
150.5	1
151.1	1
151.4	1
153.9	1
154.4	1
155.4	1
156.1	1
156.5	1
157.0889	6
158	2
159.0952	43
160	2
161.1321	38
161.95	1
163.4	2
165	1
166.1	1
167.4	1
168.7	1
168.9	1
169.2	1
169.4	1
169.8	1
170.25	1
170.925	5
172.4	1
173.18	14
174	1
175.2	3
176.6	1
176.8	1
177.15	1
177.5	1
179	1
179.45	1
182.85	1
183.6	1
184.025	1
184.7	2
184.9	4
185.1	4
186.15	4
187.0787	26
187.7	1
188.1	1
188.4	1
188.8	1
189.3	1
189.525	1
190.7	1
191.2	1
191.6	1
192.8	1
193.25	1
196.5	1
196.8	1
197.4	1
197.7	1
198.4	1
199	5
199.3333	4
199.95	2
200.5	1
201.2143	5
201.7	1
202.1	1
202.4	1
202.9	1
203.15	1
205.1	1
205.9	1
206.85	1
207.5	1
213	2
213.3	1
213.6	1
213.975	1
214.2	1
214.45	1
215.2286	2
216.8	1
217.15	1
217.4	1
218.4	1
218.8	1
219.1	1
220.8	1
226.4	1
227.1	1
227.3	1
227.9	1
228.5	1
228.8	1
229	1
229.2	1
229.4	1
229.6	1
230.1	1
231	1
231.25	1
232.2	1
232.7	1
234.1	1
237.1	1
239	1
239.5	1
240.95	1
241.3	1
241.5	1
242.2	1
242.9	1
243.7	1
244.4	1
244.7	1
245.8	1
246.6	1
246.8	1
247.1	1
248.1	1
249.4	1
250.5	1
251.5	1
252	1
252.3	1
253.3	1
254	1
254.3	1
255.2	1
255.6	1
255.9	1
256.9	1
258.3	1
259.2	1
269	1
271.4	1
272.7	1
272.9	1
273.15	1
273.6	1
274	1
274.35	1
275.5	1
276.4	1
281.1	1
281.9	1
283.2	1
284.8	1
285.1	1
287.45	1
295.5	1
301.05	1
301.5	1
302	1
303.2	1
303.7	1
311.2	1
313.2	1
313.5	1
314	1
314.3	1
315.8	1
316.4	1
318.3	1
325.5	1
326.3	1
328.8	1
329.2	1
339.1	1
341.95	1
344	1
355.8	1
365.6	1
384.7	1
387.1	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 387.449
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00024; CAS 601-53-6;
Comment: PrecursorMz=387.449, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 366
39	1
40.3	1
40.5	1
41.07143	4
43.12143	26
44.05	1
50.5	1
51.05	1
51.3	1
52.2	1
52.6	1
52.9	1
53.15	1
53.4	1
53.6	1
54.1	2
54.3	4
55.11335	100
57.06808	162
58.9	1
59.1	1
63.6	1
64.9	1
65.31667	2
67.08085	240
69.07028	353
71.10904	124
72	1
72.5	1
75.95	1
76.4	1
77.05	10
77.84	3
79.01934	151
81.10323	770
83.05588	193
83.74286	4
84.1	2
84.3	2
85.08243	23
86.2	1
86.4	1
86.6	1
87.2	1
87.65	1
89.5	1
89.99167	4
91.05393	142
93.04555	370
95.03238	999
97.08718	121
98.02069	9
98.4	1
98.9	2
99.1	1
102.6	1
102.925	2
103.7	5
105.0355	268
107.0419	274
109.0941	441
111.0744	26
113.2	1
114.2	1
114.65	1
115.1	1
115.4	1
116.1	1
117.0694	30
118.3	6
119.052	184
119.7	2
119.9611	6
121.0896	186
121.8	2
123.0572	143
123.7	1
123.9333	2
124.2	1
124.7333	2
125.0625	2
125.4	2
125.9	1
126.8	1
127.4	1
127.6	1
127.9	1
128.1	1
128.3	1
129.2	1
129.8	2
131.0972	66
133.1077	121
135.0744	119
136	1
136.2	1
136.5	1
137.1037	34
138	1
139.35	1
141.35	1
141.7	1
141.9	1
142.15	1
143.1615	8
143.9417	4
145.0484	118
146.2	3
147.1298	177
148	2
149.1275	72
150.2	1
151.1263	12
153.5	1
153.9	1
154.4	1
155	1
155.2	1
155.4	1
155.8	1
156.1	1
156.5	1
156.825	2
158.0444	3
159.1147	59
161.1546	107
162.1333	2
163.1368	21
164.1	1
164.7733	5
165.3	1
165.6	1
166.65	1
166.9	1
167.3	1
168.8	1
169.1	1
169.9	1
170.8	2
171	2
171.2	2
171.7	1
172.7444	11
173.14	25
174.1	2
174.4	1
175.1444	22
176.4	1
176.6	1
177.4462	4
178.25	1
178.6	1
179.0556	6
179.5	2
182.7	1
182.9	1
183.1	1
183.6	1
184	1
185.0923	8
185.9	2
186.1882	5
187.1125	80
187.8	1
188.3	1
188.99	3
190.4	1
191	1
191.375	1
191.8	1
192.1	1
192.35	1
192.9	2
193.14	3
193.5	2
197.5	1
198.25	1
198.8929	4
199.2353	11
199.7	1
200.1	2
201.1837	29
201.9	1
202.35	1
202.775	1
203.075	1
203.4333	2
204.5	1
204.7	1
205	1
205.2	2
205.6	1
206	1
206.8	1
207.2	1
208.4	1
211.1	1
212.45	1
212.925	1
213.34	2
214.0333	2
214.44	6
215.1333	15
215.9	1
216.5	1
217.2	3
217.8	1
218	1
219.18	6
219.9	1
220.5	1
220.7	1
221	1
221.2	1
221.5	1
224.9	1
225.9	1
226.3	1
226.9	1
227.7	1
227.9	1
228.5	1
228.9	2
229.425	2
230.2	1
230.5	1
230.95	1
231.3	1
232.1	1
232.4	1
232.85	1
233.1	1
233.3	1
233.5	1
233.7	1
235.3	1
236.2	1
237.2	1
238.7	1
241	1
241.3	1
241.6	1
242.1	1
243.2	2
243.58	3
244.2	1
245	1
245.3	1
245.6	1
245.95	1
246.4	1
246.85	1
247.2	1
248.9	1
249.3	1
249.5	1
249.8	1
250.9	1
251.8	1
252.1	1
254.1	1
254.9	1
255.2	1
255.7	1
256.3	1
256.55	1
256.95	1
257.3	1
257.5	1
257.7	1
258.8	1
259.2	1
259.45	2
260.1	1
260.7	1
261.1	1
261.3	1
261.5	1
264.9	1
265.3	1
267.1	1
268.2	1
268.9	1
269.2	1
270.1	1
270.3	1
271	1
271.4	1
272.8	1
273.1	1
273.4	1
273.65	2
274	1
274.2	1
275	1
275.2	1
275.45	1
276	1
279.4	1
281.2	1
283	1
283.8	1
285.15	1
285.4	1
286.9	1
287.6	1
288.3	1
288.5	1
289.3	1
289.5	1
291.4	1
295.1	1
296.05	1
296.5	1
299	1
300	1
300.5	1
301.1	1
301.6	1
302.1	1
302.9	1
303.3	1
303.7	1
304.9	1
309.3	1
312.95	1
313.3	1
313.7	1
315.3	1
315.5	1
316.2	1
317	1
317.5	1
317.9	1
327.25	1
327.65	1
328.3	1
328.5	1
329	1
330.8	1
331	1
331.4	1
339.2	1
340.9	1
341.3	1
341.5	1
341.8	1
344.5	1
353.3	1
353.6	1
354.35	1
354.6	1
355.2	1
357.6	1
359.2	1
359.5	1
367.2	1
369.1	1
369.4	2
369.6778	3
370.05	1
372.55	1
387	1
387.2	1
387.4	1
387.85	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 387.449
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00025; CAS 601-53-6;
Comment: PrecursorMz=387.449, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 330
39.05	1
40.9	1
41.3	1
42.45	2
42.99167	9
52.95	1
53.4	1
53.6	1
54.075	1
55.08367	36
56.1	2
57.1076	145
58.15	1
64.75	1
65	1
65.3	1
65.5	1
67.01391	124
69.07952	305
70.11905	8
71.09431	142
71.9	1
72.4	1
73.4	1
76.675	1
77.2	2
79.03282	96
81.07552	604
83.07317	241
85.11908	56
86.15	1
87.5	1
88.2	1
89.8	1
91.011	74
93.08349	236
95.03336	999
97.08241	146
98.1875	3
98.83333	4
99.3	1
99.5	1
100	1
101.7	1
103.6	2
105.0067	148
105.8643	5
107.0133	288
109.0766	623
111.0518	80
111.7	1
112	1
112.2	1
112.9333	2
113.9	1
115.1	1
115.5	1
117.0233	11
117.925	4
119.0047	142
121.0754	242
122.1	4
123.0396	261
124.2	3
125.2413	17
126.1	1
126.6	1
126.9	1
127.4	1
128	1
128.8	1
129.1167	2
129.6	1
131.127	27
133.1229	199
135.0592	215
135.85	3
136.16	2
137.0821	90
137.8	1
138	1
138.4	1
138.9	1
139.25	1
139.95	1
141.4	1
142.3	1
142.5	1
142.7	1
142.9	1
143.3	2
145.0746	84
147.1122	248
147.9	3
149.1176	171
150	1
150.2	1
151.1843	38
151.9	1
152.1	1
152.3	1
153	1
153.3	1
155.9	1
156.2	1
156.6	1
156.8	1
157.1	1
157.5	1
158.1667	2
159.1028	80
161.0965	271
163.1236	51
163.9	1
164.1	1
165.1952	15
165.95	1
166.7	1
167.1	1
167.3	1
169.25	1
169.85	1
170.2	1
170.7	1
171.1429	3
171.75	1
172.1	1
173.1645	68
174	2
175.1079	65
176.2	1
177.075	18
177.4944	7
177.8	1
178.2	1
179.1271	22
180.1	1
180.3	1
181.1	1
183.1	1
185.0333	4
187.0989	131
188	1
188.2	1
189.2333	15
190	1
190.3	2
191.225	13
191.7	1
192.3	1
193.255	22
194.1	1
194.4	1
194.8	1
195.25	1
197.6	1
198.5	1
199.2429	5
199.7	1
201.1581	87
202.3	1
202.5	1
203.229	23
204	1
204.3	1
204.85	12
205.1679	10
205.4312	6
206.3	1
207.1	24
207.8	1
208	1
209.7	1
212.5	1
212.7	1
212.9	1
213.1	1
213.3833	2
213.6	1
214.25	9
214.6	1
215.2373	46
215.9	1
216.2	1
216.6	1
217.2417	9
218.3	1
219.1175	15
220.15	1
220.4	1
220.9	3
221.3167	4
226.3	1
226.8	1
227.3	1
227.7	1
229.1594	24
229.9	1
230.3	1
230.9	3
231.4	3
232.15	1
232.5	1
233.1822	17
234.9	1
235.3	2
236.6	1
239.4	1
240.4	1
241.1	1
241.5	1
241.7	1
242	1
242.3	1
242.5	1
243.2315	20
244.2	1
244.6	1
244.9	1
245.45	4
245.9	1
246.3	1
247.2	5
248.2	1
249.2833	2
249.75	1
252.85	1
254.1	1
254.9	1
255.35	1
255.6	1
256	1
256.3	1
257.3357	10
258.1	1
259.4267	17
260.2	1
260.65	1
261.2105	7
261.6	3
262.1	1
263.2	1
263.4	1
265.4	1
267.4	1
269.7	1
270.4	1
270.8	1
271.1	1
271.4	1
271.7	1
273.2348	17
274	1
275.0625	3
277	1
280.3	1
281	1
285	1
285.3	1
285.7	1
287.1167	2
287.4	1
287.6	1
288.7	1
289	1
289.475	1
289.7	1
291.3	1
295.9	1
297.7	1
298.3	1
299.2	1
299.6	1
300	1
300.2	1
300.95	1
301.2	1
301.6	1
301.95	1
302.2	1
302.6	1
303.1	1
308.8	1
309	1
309.3	1
313.3	4
313.9	1
314.9	1
315.1	1
315.5	1
316.5	1
316.7	1
316.9	1
317.15	1
317.5	1
317.8	1
319.3	1
325.8	1
327.6	1
328	1
328.2	1
328.5	1
329	1
329.2	1
329.4	1
329.6	1
329.9	1
330.95	1
331.3	1
340.4	1
341.2	3
343.2	1
343.8	1
345.5	1
353.3	1
354.1	1
354.5	2
355	1
355.2	1
358.75	1
368.2	1
368.4	1
368.6	1
369.4236	53
370.3	1
372	1
372.5	1
373	1
386.8667	2
387.3307	10

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 387.449
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00026; CAS 601-53-6;
Comment: PrecursorMz=387.449, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 324
40.6	1
41	1
41.3	1
42.4	1
42.8	1
43	3
43.3	1
43.5	1
52.9	1
54.5	1
55.02667	10
55.8	1
56.1	4
57.03684	99
57.85	1
58.2	1
64.9	1
65.1	1
65.5	1
67.01515	43
69.07741	156
70.1	3
71.08667	98
77	2
77.6	1
77.8	1
78	1
79.04615	17
79.7	3
79.98333	8
81.0598	521
82.08333	4
83.08746	219
84.1	2
84.36	7
85.10787	83
89.9	1
90.1	1
90.99692	43
93.05769	153
93.93182	14
95.0239	999
97.05771	263
97.925	10
98.34286	9
99.3	7
103.5	3
103.8	1
104.9966	114
105.8	3
107.0446	217
109.0577	705
111.0789	323
111.9	1
112.3	2
113.075	5
113.4	2
114.1	1
115	1
115.7	1
116.2	1
116.4	1
116.75	3
117.2	4
119.0221	184
120	5
121.0719	331
123.0572	364
125.0921	116
125.9	1
126.4	2
126.6	1
126.98	7
128.8	1
129.9	1
130.3	1
130.9	12
131.1889	24
132.3235	11
133.0831	232
133.9	5
135.0853	417
135.9	2
137.1295	284
137.9	1
138.1	1
138.3	1
139	15
140.2	1
141.1	1
141.3	1
142.5	1
143.1	1
143.6	1
143.9	1
144.3	3
145.1123	69
145.8833	4
147.1244	461
149.117	377
150.0375	10
151.157	195
151.9	1
152.45	3
153.1	2
153.4	3
154.7	1
154.9	1
157	1
157.4	1
158.2	1
159.1225	52
161.1072	669
163.1036	183
165.0615	160
166.3	2
167	2
167.3	1
170.6	1
171.1	2
171.8	1
172.1	1
173.1657	92
175.1079	264
176.1	1
176.3	5
177.2602	58
179.1843	133
180.2	1
180.4	1
180.9	2
181.3	1
182.9	1
183.4	1
184.4	1
184.9	2
185.6	2
185.9	2
187.1542	280
189.2034	114
190.075	3
190.5	3
191.0745	33
191.9	2
192.225	3
193.2209	194
194.2	1
195.3	1
197.2	1
197.9	1
198.5	1
198.7	1
199.1	4
199.4	1
199.8	1
200.2667	4
201.1194	236
202.1	1
203.1733	118
204	1
205.1903	148
206.2	3
207.1585	208
209	1
209.425	3
212.3	1
213.1	2
213.5	2
214.225	5
214.5	3
215.1468	122
215.95	1
216.3	1
217.1562	69
218.2	4
219.1738	279
220.1	1
220.8	14
221.2563	52
222	1
223.2	1
226.9	1
227.2	2
228.2	2
229.1867	128
230.2	2
230.5	1
231.14	16
232.15	7
233.1687	84
234.2	1
234.4	1
235.4	8
236.3	1
237.2	1
241.4	3
241.7	1
242.1	1
242.3	2
243.2874	130
244.1	1
244.35	1
245.0846	17
246.2	1
246.4	1
247.2533	39
248.2	1
248.45	1
248.7	1
249.24	26
250.5	1
250.8	1
254.9	1
255.1	3
255.6	2
255.8	2
256.4	3
257.2862	114
258.2	1
259.2697	78
261.4219	42
262.4	1
263.2	4
263.45	1
263.8	1
268.7	1
270.1	1
270.9875	5
271.4174	15
272.2	1
273.3335	109
274	2
274.2	1
274.65	1
275.2487	48
277.1	3
277.4	1
281.25	1
283.1	1
284	1
285.2267	10
286.5	1
287.2	9
287.5261	15
288.25	1
289.2571	9
289.7	3
290.6	1
291.5	1
296.4	1
298.35	1
299.2133	10
299.6	5
300	1
300.3	1
300.8	1
301.15	3
301.4	4
301.6	1
301.8	1
302	2
302.2	1
302.4	2
302.94	3
303.2125	5
304.6	1
304.9	1
305.6	1
308.95	1
309.3	1
309.5	1
312.3	1
312.7	1
313.4222	12
314	1
314.4	1
314.8	1
315.45	5
316	2
316.4	1
317	1
317.4	3
318.85	1
319.1	1
326.6	1
327.1	5
327.5	3
327.8	2
328.35	3
329.05	4
329.3	3
329.5	4
329.7	1
329.9	1
330.8	1
331.1	1
331.8	1
339.85	1
340.1	1
340.4	1
341.425	3
341.8	1
343	1
344.4	1
345.4	1
353.7	1
354.325	3
354.6333	4
355.5	1
358.55	1
359.4	1
367.1	1
367.6	1
368.175	3
369.4156	747
371.35	1
372.2167	4
372.5	5
372.9	1
373.1	1
373.3	1
385.1	1
387.4245	733
388.7	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 387.449
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820917
IONMODE: Positive
Links: MassBank FFF00027; CAS 601-53-6;
Comment: PrecursorMz=387.449, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 258
56.7	1
57.3	1
66.8	1
69.1	1
70.7	1
71	1
71.2	1
80.6	1
81.1	1
81.3	1
81.5	1
81.8	1
82.65	1
83.3	1
83.6	1
84.3	1
84.6	1
84.95	1
85.2	1
90.9	1
94.7	1
94.9	1
95.225	1
95.6	1
96.5	1
96.8	1
97.2	1
97.4	1
98	1
98.9	1
105.1	1
106.8	1
107	1
108	1
108.4	1
108.8	1
109.1	1
109.4	1
110.7	1
111.1	1
113	1
118.7	1
118.9	1
119.2	1
119.4	1
120.7	1
121.1571	1
121.4	1
122	1
122.6	1
122.8	1
123.025	1
123.35	1
123.9	1
124.8333	1
125.2	1
125.4	1
126.4	1
126.7	1
126.9	1
127.3	1
130.9	1
131.3	1
133.3	1
133.5	1
133.8	1
134.1	1
135.0622	4
135.85	1
136.95	1
137.2	1
138.35	1
138.6	1
138.95	1
139.4	1
140.8	1
144.8	1
145	1
145.4	1
145.95	1
147.09	2
147.9	1
148.5	1
149.4167	1
150.6	1
150.8	1
151	1
151.2625	1
153.05	1
153.45	1
158.7	1
159.2	1
160.4	1
161.3	2
162.8	1
163	1
163.3	1
163.9	1
164.4	1
164.9125	1
165.2	1
165.4	1
166.7	1
167.1	1
167.4	1
173.3	1
174.3	1
175.0769	3
175.4	1
176.1	1
176.8	1
177.3	1
177.6	1
178.1	1
179	1
179.28	1
179.5	1
180.6	1
180.8	1
181.125	1
181.4	1
185.3	1
186.2	1
186.8	1
187.1	1
187.7	1
188.6	1
188.9	1
189.1333	2
189.5	1
190	1
191.1	1
192.35	1
193.2357	2
195	1
195.2	1
195.5	1
200.9	1
201.1846	1
201.5	1
202.5	1
203.1778	3
204.4	1
205.0364	2
205.4	1
206.5	1
207.1697	4
208.2	1
209.2	1
213.5	1
215.1846	1
216.5	1
217.1	1
217.3583	1
219.2318	7
220.2	1
220.9125	1
221.7	1
223.3	1
227.6	1
228.4	1
229.1364	2
230	1
230.7	1
231	1
231.3	1
231.5	1
232.2	1
233.2417	3
234.5	1
234.8	1
235.0778	1
240.85	1
241.2	1
243.285	9
244.8	1
245.2	1
245.5	1
246.55	1
247.2684	2
248.3	1
249.2333	2
256.1	1
256.5	1
257	1
257.3778	2
259.1	1
259.325	2
260.3	1
260.55	1
261.3	1
263.1	1
263.4	1
271.25	1
273	2
273.3667	1
273.85	1
275.2	1
275.4	1
277.1	1
277.6	1
281.4	1
285	1
285.425	1
285.7	1
286.1	1
286.9	1
287.1	1
287.35	1
289.05	1
289.4	1
289.6	1
291.15	1
291.4	1
291.8	1
296.6	1
298.95	1
299.575	1
300.8	1
301.15	1
301.4	1
303.05	1
303.3	1
309.1	1
309.4	1
313.34	1
313.6	1
314.2	1
315.2	1
317.1	1
317.7	1
328.5	1
329.4	1
329.8	1
330.2	1
331.05	1
331.4	1
340.4	1
341.3	1
341.6	1
345.25	1
351.2	1
356.4	1
367.1	1
367.7	1
367.9	1
368.1	1
368.5	1
369.3914	126
370.5	1
370.9	1
380.5	1
383	1
384.7	1
385.4	1
387.433	999
388.6	1
389.7	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 387.449
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820917
IONMODE: Positive
Links: MassBank FFF00028; CAS 601-53-6;
Comment: PrecursorMz=387.449, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 258
56.7	1
57.3	1
66.8	1
69.1	1
70.7	1
71	1
71.2	1
80.6	1
81.1	1
81.3	1
81.5	1
81.8	1
82.65	1
83.3	1
83.6	1
84.3	1
84.6	1
84.95	1
85.2	1
90.9	1
94.7	1
94.9	1
95.225	1
95.6	1
96.5	1
96.8	1
97.2	1
97.4	1
98	1
98.9	1
105.1	1
106.8	1
107	1
108	1
108.4	1
108.8	1
109.1	1
109.4	1
110.7	1
111.1	1
113	1
118.7	1
118.9	1
119.2	1
119.4	1
120.7	1
121.1571	1
121.4	1
122	1
122.6	1
122.8	1
123.025	1
123.35	1
123.9	1
124.8333	1
125.2	1
125.4	1
126.4	1
126.7	1
126.9	1
127.3	1
130.9	1
131.3	1
133.3	1
133.5	1
133.8	1
134.1	1
135.0622	4
135.85	1
136.95	1
137.2	1
138.35	1
138.6	1
138.95	1
139.4	1
140.8	1
144.8	1
145	1
145.4	1
145.95	1
147.09	2
147.9	1
148.5	1
149.4167	1
150.6	1
150.8	1
151	1
151.2625	1
153.05	1
153.45	1
158.7	1
159.2	1
160.4	1
161.3	2
162.8	1
163	1
163.3	1
163.9	1
164.4	1
164.9125	1
165.2	1
165.4	1
166.7	1
167.1	1
167.4	1
173.3	1
174.3	1
175.0769	3
175.4	1
176.1	1
176.8	1
177.3	1
177.6	1
178.1	1
179	1
179.28	1
179.5	1
180.6	1
180.8	1
181.125	1
181.4	1
185.3	1
186.2	1
186.8	1
187.1	1
187.7	1
188.6	1
188.9	1
189.1333	2
189.5	1
190	1
191.1	1
192.35	1
193.2357	2
195	1
195.2	1
195.5	1
200.9	1
201.1846	1
201.5	1
202.5	1
203.1778	3
204.4	1
205.0364	2
205.4	1
206.5	1
207.1697	4
208.2	1
209.2	1
213.5	1
215.1846	1
216.5	1
217.1	1
217.3583	1
219.2318	7
220.2	1
220.9125	1
221.7	1
223.3	1
227.6	1
228.4	1
229.1364	2
230	1
230.7	1
231	1
231.3	1
231.5	1
232.2	1
233.2417	3
234.5	1
234.8	1
235.0778	1
240.85	1
241.2	1
243.285	9
244.8	1
245.2	1
245.5	1
246.55	1
247.2684	2
248.3	1
249.2333	2
256.1	1
256.5	1
257	1
257.3778	2
259.1	1
259.325	2
260.3	1
260.55	1
261.3	1
263.1	1
263.4	1
271.25	1
273	2
273.3667	1
273.85	1
275.2	1
275.4	1
277.1	1
277.6	1
281.4	1
285	1
285.425	1
285.7	1
286.1	1
286.9	1
287.1	1
287.35	1
289.05	1
289.4	1
289.6	1
291.15	1
291.4	1
291.8	1
296.6	1
298.95	1
299.575	1
300.8	1
301.15	1
301.4	1
303.05	1
303.3	1
309.1	1
309.4	1
313.34	1
313.6	1
314.2	1
315.2	1
317.1	1
317.7	1
328.5	1
329.4	1
329.8	1
330.2	1
331.05	1
331.4	1
340.4	1
341.3	1
341.6	1
345.25	1
351.2	1
356.4	1
367.1	1
367.7	1
367.9	1
368.1	1
368.5	1
369.3914	126
370.5	1
370.9	1
380.5	1
383	1
384.7	1
385.4	1
387.433	999
388.6	1
389.7	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.431
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00029; CAS 601-53-6;
Comment: PrecursorMz=369.431, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 306
38.5	1
39.3	1
39.8	1
41.09652	38
43.05438	90
43.83333	1
44.25	1
44.6	1
44.8	1
45.1	1
50.1	1
50.4	1
50.9	1
51.45	1
51.7	1
53.12619	5
53.6	2
55.06135	430
57.11719	330
58.5	1
59.3	1
60.8	1
62.2	1
62.4	1
62.8	1
63.35	1
63.7	1
63.9	1
64.4	1
65.16024	9
67.10745	720
69.09684	601
71.12768	126
72.3	1
74.1	1
74.35	1
75.1	1
75.3	1
77.07398	59
79.02319	447
81.09679	999
83.0914	198
84.13333	1
85.06667	11
86.5	1
87.6	1
88.2	1
88.6	1
91.03428	396
93.09248	632
95.0526	757
97.14488	45
98.3	1
98.5	1
99.3	1
100.6	1
101.4	1
101.65	1
103.0323	7
105.0516	560
107.052	362
109.0926	307
110.2	1
111.0882	4
113.8	1
115.0479	8
116.0846	4
117.1148	56
119.0795	368
121.1272	159
122.17	1
123.0675	38
123.8	1
124.8	1
125.2	1
125.4	1
126.4	1
127.1	1
128.1452	7
129.0263	6
131.1224	89
133.1124	162
135.1024	100
136.1	1
136.4	1
137.0667	3
140.6714	1
141.1	1
142	1
143.0661	18
145.0878	101
147.1407	141
149.1479	26
150.7	1
151.1286	1
151.55	1
152.6	1
152.85	1
153.15	1
153.7	1
154	1
154.3	1
154.9	1
155.3	1
155.8625	1
156.1	1
157.0692	8
159.0758	62
161.0989	78
162.2	1
163.1818	7
164.8	1
165.2	1
165.9	1
166.3	1
166.7	1
166.95	1
167.3	1
168.4	1
168.7	1
168.975	1
169.4	1
169.7	1
170.1286	1
171.1938	7
173.174	27
175.1263	17
176.3	1
176.8	1
177.3	1
178.3	1
178.5	1
179	1
179.3	1
180.8	1
181	1
181.2	1
181.4	1
182	1
182.3	1
182.8	1
183.0125	1
183.85	1
184.2	1
185.1219	9
187.1191	18
188.075	1
189.3023	5
190.2	1
190.8	1
191.1	1
191.45	1
192	1
192.85	1
193.6	1
193.9	1
194.4	1
194.85	1
195.2	1
195.8	1
197	1
197.3	1
198	1
198.3	1
198.5	1
199.2091	10
201.1649	16
202	1
202.4	1
203.1	2
203.5	1
203.95	1
204.6	1
204.8	1
205	1
205.2	1
205.5	1
205.7	1
206.9	1
207.1	1
207.3	1
207.5	1
207.8	1
209.9	1
210.9	1
211.2	1
211.45	1
212.5	1
212.875	1
213.17	1
213.6	1
214.25	1
215.1341	9
216.5	1
216.75	1
217.2	1
217.7	1
217.95	1
218.2	1
218.85	1
219.2	1
219.4	1
219.6	1
221.4	1
221.6	1
221.9	1
222.85	1
225.1	1
225.4	1
225.9	1
226.2	1
226.5	1
227.1667	1
228.05	1
228.4	1
229.2389	2
230.1	1
230.5	1
230.8	1
231.2333	1
231.6	1
232.9	1
233.15	1
233.4	1
237.05	1
239	1
239.3	1
239.8	1
240	1
240.2	1
240.5	1
240.8	1
241.3364	1
241.95	1
242.5	1
242.7	1
243.15	1
243.55	1
244.3	1
245.2667	1
247	1
247.5	1
250	1
252.15	1
252.4	1
252.8	1
253.3	1
253.9	1
254.3	1
254.9	1
255.3	1
257.2	1
257.5	1
258.6	1
259.2	1
266.5	1
266.95	1
267.75	1
268.2	1
268.85	1
269.15	1
269.65	1
271.4	1
273.2	1
273.4	1
273.6	1
274	1
275.3	1
276	1
280.9	1
282	1
283.1	1
283.5	1
283.7	1
283.9	1
284.8	1
285.15	1
287.1	1
287.6	1
288.9	1
289.6	1
291.1	1
296.1	1
296.4	1
297.2	1
297.4	1
297.6	1
298.9	1
299.25	1
299.5	1
306.7	1
309.2	1
312.8	1
313	1
313.55	1
325.1	1
326.5	1
339.1	1
339.3	1
341.2	1
353.2	1
353.45	1
367.3	1
368	1
369.4	1
369.6	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.431
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00030; CAS 601-53-6;
Comment: PrecursorMz=369.431, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 315
37.85	1
38.97143	1
39.5	1
39.7	1
40.4	1
41.23889	9
41.7	1
43.07284	68
43.9	1
49.9	1
50.96667	1
52.3	1
53.2	1
55.05402	239
57.11078	327
58.35	1
58.65	1
59.9	1
61.1	1
61.35	1
63.35	1
63.7	1
64	1
64.25	1
65.175	6
67.10814	500
69.08833	709
71.11523	235
72.6	1
74.9	1
75.8	1
77.05172	22
79.00931	290
81.08982	999
83.09709	283
85.0835	36
85.7	1
87.3	1
88.6	1
89.4	1
91.0397	237
93.07662	522
95.05817	884
96	2
97.10804	93
98.4	1
98.6	1
98.9	1
99.1	1
99.6	1
101.7	1
101.9	1
102.2	1
102.9805	5
105.0427	509
107.0365	546
109.0917	606
110.5	2
111.1552	14
113.1	1
113.3	1
113.85	1
114.4	1
114.8	1
115.12	2
116.1857	2
117.089	43
119.065	360
121.1083	299
123.07	119
123.9	1
124.1	1
124.4	1
124.9875	1
125.2429	1
125.6	1
125.8	1
126.9	1
127.6	1
128.0857	2
129.1833	3
131.155	77
133.1205	304
135.1077	313
137.155	22
138.25	1
138.6	1
138.8	1
139	1
139.2	1
141.16	1
142.0667	1
142.3	1
142.5	1
142.7	1
143.0567	7
145.0829	158
147.1347	396
149.1326	154
150.25	1
151.119	5
153.5	1
154	1
154.65	1
155.2	1
155.4	1
155.7	1
155.9	1
157.1158	5
158.124	3
159.1099	101
161.1344	236
163.1746	30
164.7	1
165.2038	3
167.2	1
167.4	1
167.7	1
168.35	1
168.7667	1
169.1	1
169.4	1
169.85	1
170.15	1
171.0304	6
173.1569	70
174.0882	2
175.1024	72
177.2644	7
178.5	1
179.325	2
179.6	1
180.9	1
181.1	1
181.8	1
182.1	1
182.3	1
182.5	1
182.9	1
183.3	1
184	1
184.3	1
185.1917	12
187.1744	60
188.0333	1
189.2669	37
190	1
190.2	1
191.2729	6
191.95	1
192.3	1
193.0375	2
193.3	1
194.75	1
195	1
195.3	1
195.7	1
196.8	1
197.3	1
197.75	1
198.2	1
198.5	1
199.2265	12
201.1777	57
202.26	1
203.1889	13
205.0533	4
205.4	1
206.8	1
207.1	1
207.4	1
210.3	1
210.85	1
211.1	1
211.8	1
212.1	1
213.2312	2
215.1906	45
215.8	1
216.45	1
217.1783	6
217.8	1
218.3	1
218.825	1
219.2583	3
220.7	1
221.2	1
221.6	1
222.8	1
223.5	1
225	1
225.6	1
225.8	1
226	1
227.1	1
227.3	1
227.9333	1
229.2167	11
230	1
230.3	1
230.5	1
231.3	1
232.1	1
233.2	3
235.55	1
238.4	1
238.95	1
239.3	1
239.5	1
240.05	1
240.4	1
241.075	1
241.4	1
242.25	1
243.2545	5
244.1	1
244.3	1
245.3077	3
247.175	1
247.4429	1
250.2	1
251.15	1
252.2	1
252.6	1
253.2	1
254.1	1
254.9	1
255.1	1
255.5	1
255.9	1
256.3286	1
256.7	1
257.292	6
258.2	1
259.1809	5
259.5	2
261.2667	1
263.5	1
264.8	1
265	1
265.2	1
266	1
267.1	1
269.1	1
269.6	1
269.8	1
270.2	1
271.025	1
271.8	1
272.1	1
273.1	2
274.6	1
275.1	1
275.4	1
275.9	1
277.4	1
277.8	1
281.5	1
282.25	1
283.05	1
283.35	1
284.15	1
284.5	1
284.9	1
285.3	1
285.6	1
286.7	1
287.3	1
287.55	1
289.1	1
294.2	1
296.85	1
297.5	1
297.7	1
297.9	1
298.2	1
299.125	1
299.5	1
300.1	1
300.8	1
301.25	1
301.55	1
301.8	1
307.5	1
308.6	1
309.4	1
311.05	1
311.3	1
311.6	1
312.5	1
313.3	2
314.2	1
315.5	1
321.5	1
324.3	1
325.05	1
325.3	1
325.55	1
325.95	1
326.5	1
327.1	1
327.9	1
339	1
340.1	1
340.5	1
341	1
341.8	1
349.8	1
351.2	1
354	1
354.3	1
354.5	1
354.7	1
369.4143	3
379.7	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.431
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00031; CAS 601-53-6;
Comment: PrecursorMz=369.431, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 329
38.6	1
38.85	1
39.15	1
40.15	1
40.4	1
40.92	2
41.225	3
41.95	1
43.09042	30
50.75	1
51.15	1
51.5	1
51.9	1
53	1
53.8	1
54.1	1
55.04839	100
57.10894	309
58.5	1
58.9	1
59.7	1
63.8	1
64.1	1
64.78182	2
65.2	1
65.4	1
67.08652	279
69.09724	583
71.1119	331
72.25	1
75.6	1
77.13529	12
79.00597	180
81.08298	952
83.07941	421
85.08706	102
86.15	1
87	1
88.2	1
89	1
89.6	1
91.04934	135
93.0704	422
95.04322	999
97.12333	172
98	1
99.08095	4
101	1
102.1	1
103.0333	3
105.0276	399
107.0448	533
109.092	906
111.1069	93
112.4	1
113.125	1
114	1
114.2	1
115	1
115.4	1
116.075	1
117.1072	30
119.0599	409
121.0899	554
123.0747	320
124.1	1
125.1088	20
126.5	1
126.85	1
127.3	1
127.5	1
127.9	1
128.2	1
128.8333	1
129.3	1
129.5	1
129.74	2
130.1417	2
131.1204	76
133.1184	379
135.1105	670
136.2222	2
137.1116	90
139.2545	2
140.6	1
141	1
141.275	1
142.15	1
142.5333	1
143.1529	6
143.7	1
143.98	4
145.1126	165
147.135	823
149.1349	436
150.1	1
150.3	1
151.1675	44
152.5	1
152.9	1
153.1	1
153.4	1
153.9	1
154.1	1
154.3	1
154.5	1
154.8	1
155.175	1
155.8	1
156.1	1
156.4	1
157.4	2
157.6	1
159.1169	165
161.1099	699
163.1627	190
163.9	1
165.1449	32
166.7	1
167.45	1
168	1
168.3	1
169.05	1
169.35	1
169.9	1
170.15	1
170.5	1
171.225	6
172.02	2
173.1575	164
175.1512	322
177.2255	70
178.1	1
178.3	1
179.2496	21
180.4	1
181	1
181.2	1
182.5	1
183	1
183.3	1
183.6	1
183.9	1
185.1873	11
186.0783	8
187.1619	188
188.0286	3
189.2062	231
189.9	1
191.196	45
191.9	1
192.4	1
193.3179	20
194.3	1
194.9	1
195.3	1
196.6	1
197.05	1
197.375	1
197.7	1
198	1
198.575	1
199.1154	14
199.7	1
200.2348	4
201.1927	215
203.1697	102
205.1802	43
206.1	1
207.2327	18
209.1	1
210.1	1
210.9	1
211.3	1
211.7	1
212	1
212.55	1
213.1944	6
214.4452	8
215.206	229
216.1	1
216.3625	1
217.1911	76
218	1
219.2203	60
220.8	2
221.2259	10
222.95	1
224.05	1
224.75	1
225.1	1
225.3	1
225.5	1
226.2	1
227	1
227.3167	2
228	1
229.2046	94
229.9	1
230.1	1
231.2193	11
232	1
232.375	1
233.1899	46
234.4	1
235.2833	4
236.75	1
237.2	1
237.5	1
238.2	1
238.4	1
238.95	1
239.35	1
239.8	1
240.05	1
241	1
241.3125	1
243.2146	79
244.5	1
245.299	35
246.2	1
246.6	1
247.2936	28
248.95	1
249.35	1
250	1
252.75	1
253.35	1
253.9	1
254.5	1
254.75	1
255.2471	3
255.8	1
256.2	1
256.4	2
257.3125	51
258.1	1
259.2749	82
260.4	1
260.6	1
261.3429	18
263.2	1
266.3	1
266.5	1
266.8	1
268.3	1
268.8	1
269.1	1
269.35	1
269.9	1
270.4	1
271.3053	7
272.1	1
273.3532	61
274.3	1
274.7	1
275.4167	2
276.9	1
277.4	1
278.3	1
281.4	1
281.8	1
283.05	1
283.35	1
284	1
284.4	1
284.78	2
285.3163	9
287.2844	23
288.1	1
289.2	1
290	1
290.9	1
295.4	1
295.6	1
296.8	1
297.25	1
297.9	1
298.1	1
298.4	1
299.3347	13
300.1	1
300.5	1
300.8	1
301.3438	6
301.9	1
303.8	1
307.5	1
308.2	1
309.5	1
309.9	1
311.25	1
311.5	1
311.7	1
311.9	1
312.3	1
312.6	1
313.2926	24
314.25	1
315	1
315.55	1
318.9	1
323.1	1
323.4	1
324.8	1
325.45	1
325.8	1
326.2	1
326.4	1
327.0167	1
327.3556	2
336	1
336.3	1
336.5	1
337	1
337.6	1
340.4	1
341	1
341.6	1
351.1	1
351.5	1
351.9	1
354.05	1
354.525	1
366.9	1
367.75	1
369.4436	146
370.7	1
376	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.431
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00032; CAS 601-53-6;
Comment: PrecursorMz=369.431, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 293
39.1	1
40	1
40.9	1
41.26	1
42.80833	1
52.55	1
53	1
53.4	1
53.9	1
54.1	1
55.03256	9
57.12628	70
58.4	1
59.2	1
64.35	1
64.7	1
65.3	1
65.5	1
65.7	1
65.98333	1
67.13936	40
69.10842	95
71.09092	82
76.5	1
76.77	1
77.08666	2
77.6	1
78	1
78.96667	16
81.08079	204
83.06592	113
85.08818	43
87.4	1
89.65	1
89.9	1
91.02473	20
93.07095	69
95.03692	304
97.10222	95
98.5	1
99.10833	1
99.7	1
101.2	1
102.75	1
103.1667	1
104	1
105.0392	71
107.0477	140
109.0909	372
111.0759	102
112.4	1
112.9	1
114.8	1
115.05	1
116.9546	2
119.0763	86
121.1049	199
123.0704	177
124.2	1
125.1145	48
126.4	1
127.1135	5
128.45	1
129.2667	1
130.1	1
130.3125	1
131.1331	18
133.1066	154
135.1037	460
137.1411	76
138.3	1
139.12	7
140.9	1
141.3	1
142.3	1
143.0625	1
143.3	1
144.2545	1
145.1177	32
147.136	402
149.1397	239
149.9625	1
150.2375	1
151.1444	60
152.1	1
152.3	1
153.2846	3
154.95	1
155.4	1
155.7	1
156.55	1
156.9	1
157.1	1
157.5	1
158.1	1
159.1208	64
161.1204	462
163.1654	165
164.3	1
165.1541	51
166.1	1
167.4	1
167.7	1
168.75	1
169.2	1
169.7	1
170.15	1
171.1867	2
171.7	1
173.1788	51
175.1481	272
177.2272	82
179.2284	65
180.5	1
181.1	1
181.5	1
182.15	1
182.8	1
183	1
183.35	1
184.3	1
184.7	1
185.0095	2
185.3286	1
185.9	1
186.1375	2
187.156	93
189.1981	233
191.1761	47
193.2345	64
194.1	1
194.8	1
195.1	1
196.7	1
197.1	1
197.5	1
198.25	1
199.1667	1
199.9182	1
201.1796	159
203.2077	151
204	1
205.2049	65
207.1942	44
208	1
208.8	1
209.4	1
209.8	1
210.25	1
211.2	1
211.6	1
212.2	1
212.4	1
212.9	1
213.2809	2
215.2023	201
217.1997	64
218	1
219.2253	93
220.2	1
221.262	20
223.1	1
225.05	1
225.4	1
225.7	1
227.1714	1
227.9	1
229.1985	110
230	1
231.1682	26
233.1729	85
234.25	1
235.2522	9
236	1
237.6	1
238.2	1
238.45	1
238.9	1
239.32	1
239.6	1
240.6	1
241.3308	3
241.8	1
242.175	1
243.2073	167
244	1
245.2183	29
247.269	60
249	1
249.3143	1
252.2	1
253.05	1
253.3	1
255.2205	4
257.2559	116
258.1	1
259.2944	120
260.2	1
260.6	1
261.2983	25
262	1
263.4	1
265	1
267.5	1
268.9	1
269.15	1
269.5	1
269.9	1
270.1	1
270.3	1
270.5	1
271.2374	10
271.9	1
272.15	1
273.2873	99
275.1	1
275.3704	3
276.9	1
277.9	1
278.4	1
278.9	1
279.5	1
281.4	1
281.7	1
282.2	1
282.9	1
283.1	1
283.3	1
283.7	1
284.1	1
284.3	1
284.6	1
285.1918	18
287.3331	51
289.325	1
289.7	1
290.9	1
291.1	1
291.3	1
295.15	1
295.9	1
296.2	1
297	1
298.15	1
299.2794	18
300.5	1
301.3905	4
303.05	1
303.9	1
304.3	1
309.1	1
309.3	1
309.5	1
309.9	1
310.2	1
311	1
311.575	1
312.4	1
313.3735	36
314.4	1
314.6	1
315.075	1
315.65	1
325.2	1
325.45	1
325.9	1
326.1	1
326.4	1
326.7	1
327.4176	4
328.35	1
336.3	1
337	1
337.5	1
337.7	1
340.1667	1
340.6	1
341.4071	3
341.9	1
346.6	1
351.1563	2
351.775	1
353.6	1
354.1	1
354.5	1
355	1
364.9	1
366.5	1
367.15	1
367.4	1
367.8	1
369.4334	999
370.7	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.431
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00033; CAS 601-53-6;
Comment: PrecursorMz=369.431, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 293
40.8	1
41.1	1
42.3	1
42.6	1
42.875	1
43.25	1
53.1	1
54.5	1
55.1	1
57.09646	3
57.8	1
58	1
64.75	1
65.05	1
65.9	1
66.3	1
67.10351	2
69.05769	2
69.95	1
71.05329	5
71.9	1
74.5	1
77.4	1
78.5	1
79.11739	1
79.7	1
81.11678	9
81.75	1
82.125	1
83.02286	4
83.9	1
85.07419	2
85.7	1
88.8	1
90.4	1
90.85625	1
91.17857	1
92.125	1
93.12523	3
93.9	1
95.05576	15
97.07786	8
97.9	1
98.87	1
99.24286	1
103.4	1
104	1
105.0731	3
105.9429	1
107.0857	8
109.1149	24
109.925	1
111.0883	13
112.25	1
113.2	1
114.4	1
114.8	1
115.2	1
116.7	1
117.06	1
119.0327	5
119.6	1
121.1479	21
121.7	1
122.1	1
123.0898	12
125.1239	9
127.0632	2
128.5	1
128.85	1
129.3	1
129.5	1
131.0667	1
133.1021	9
135.0903	59
136	1
136.25	1
137.136	10
138	1
138.2	1
139.119	3
141.0333	1
141.4	1
141.8	1
143.1	1
143.4	1
143.65	1
144.15	1
145.0936	2
147.1328	43
149.1433	25
150.3	1
151.1832	8
152.5	1
153.0645	1
155	1
155.4	1
155.9	1
156.9	1
157.1	1
157.45	1
158.1	1
159.0954	3
159.6	1
161.0926	63
163.1815	14
164.2667	1
165.1269	11
166.55	1
167.3625	1
168.7	1
168.9	1
169.2	1
169.4	1
170.6	1
171	1
171.5	1
171.8	1
172.2	1
173.1189	3
173.8	1
175.1493	34
177.2114	8
178.3444	1
179.2071	15
179.9	1
180.3	1
181.0625	1
181.5	1
181.8	1
182.9	1
183.3	1
185.1	1
185.6	1
185.95	1
186.3	1
187.1346	10
189.2012	47
191.2125	5
192.05	1
193.2093	11
194.2	1
194.85	1
195.1	1
195.3	1
196.5	1
196.7	1
197	1
199	1
199.35	1
199.8	1
200.1	1
201.1493	18
202.1	1
203.1947	28
205.2532	12
206.15	1
206.4	1
207.1687	9
208.9	1
209.2	1
209.6	1
210.7	1
211	1
211.45	1
212.3	1
212.8	1
213.2	1
214.1	1
215.1816	28
216	1
216.2	1
216.4	1
217.2024	13
218.1	1
218.3	1
219.2576	21
220.2	1
221.1872	4
224.9	1
225.2	1
225.5	1
226.975	1
227.35	1
228.1167	1
229.1882	19
230.1	1
230.4	1
231.209	2
231.8	1
233.1622	22
234.1	1
234.3	1
235.179	2
237.4	1
238.8	1
239.1	1
239.4	1
240.2	1
240.5	1
240.8	1
241.0538	1
241.4625	1
243.2189	32
244.4	1
245.3338	2
246.1	1
246.6	1
247.2365	16
248.3	1
249.2818	1
251.4	1
252.7	1
253.4	1
254.45	1
255	1
255.2125	1
255.95	1
257.2858	26
258.3	1
258.6	1
259.2531	19
260.5	1
261.326	4
263.3	1
268.8	1
269.1	1
269.3	1
271.2569	4
273.274	19
274.2	1
275.3	1
275.9	1
277.3	1
277.55	1
278.4	1
283.05	1
283.3	1
283.6	1
284.05	1
284.4	1
285.287	5
287.2974	14
289.2667	1
289.7	1
291.4	1
297.2	1
297.65	1
298.1	1
298.6	1
299.2765	3
300.3	1
300.5	1
301.2556	1
301.95	1
308.4	1
308.8	1
311	1
311.8	1
312.2	1
313.3402	7
314.45	1
315	1
315.2	1
315.5	1
323.3	1
325.85	1
326.5	1
327.3133	1
328.1	1
333.5	1
337	1
337.3	1
337.5	1
339.4	1
339.8	1
340.1	1
340.6	1
340.8	1
341.2	1
351.3	1
351.8	1
354.2	1
354.6	1
364	1
364.7	1
365.6	1
366.1	1
366.4	1
366.8	1
367.0667	1
369.4302	999
378.1	1

NAME: Coprostanone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 369.431
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1
INCHIKEY: InChIKey=PESKGJQREUXSRR-JAGYRSRJSA-N
COLLISIONENERGY: 
FORMULA: C27H46O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00034; CAS 601-53-6;
Comment: PrecursorMz=369.431, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 242
56.9	1
66.85	1
69	1
70.8	1
71.1	1
71.4	1
79.3	1
79.5	1
80.5	1
81.1	1
81.9	1
83.1	1
83.5	1
85.05	1
85.45	1
91.2	1
93.1	1
93.6	1
94.94118	1
95.6	1
96.3	1
96.5	1
96.7	1
97.15	1
98.7	1
99.3	1
102.9	1
104.7	1
104.9	1
105.1	1
105.4	1
106.4	1
107	1
107.3	1
108.5	1
109	1
110.2	1
110.9167	1
111.3154	1
113.3	1
117.8	1
118.8	1
119.0167	1
119.9	1
120.2	1
121.3	1
122.8	1
123	1
123.27	1
123.6	1
124	1
124.9875	1
126.6	1
126.8	1
127.2	1
127.4	1
130.8	1
131.2	1
132	1
133	1
135.0857	2
136.2	1
136.4	1
136.7833	1
137.1455	1
138.4	1
139.2	1
141.35	1
144.4	1
144.9	1
145.2	1
147.1304	3
148.4	1
149.1716	2
151.1278	1
152.15	1
153.1	1
153.4	1
153.6	1
158.775	1
159	1
159.5	1
159.7	1
160.2	1
161.1107	5
162.3	1
162.8583	1
163.2191	1
163.5	1
164.1	1
165.02	1
166.8	1
167.25	1
171.4	1
172.825	1
173.4286	1
174.2	1
175.1802	3
176.5	1
176.9	1
177.4	1
179.2556	1
179.9	1
180.8	1
181.1	1
181.3	1
181.5	1
185.5	1
185.9	1
186.7778	1
187.19	1
187.4667	1
188.2	1
189.1792	5
190.2	1
191.3	1
192.5	1
193	1
195	1
195.6	1
199.1	1
199.3	1
200.25	1
201.1031	2
202.4	1
203.1737	3
203.8	1
204.1	1
204.3	1
205.16	1
206.2	1
206.7286	1
207.2688	1
208.7	1
213.3	1
214.4	1
215.2202	2
215.8	1
216	1
216.5	1
216.9667	1
217.3583	1
217.9	1
218.3	1
219.1667	2
219.8	1
221.1	1
221.33	1
221.6	1
223.4	1
224.5	1
228.1	1
229.1859	3
230.8875	1
231.2563	1
231.9	1
233.1294	2
234.4	1
235.2143	1
235.6	1
237.4	1
240.3	1
241.1667	1
241.5	1
242.2	1
242.5	1
243.2462	4
245.1593	1
246.4	1
247.2674	2
249.2	1
249.6	1
250.6	1
255.05	1
255.5	1
255.95	1
256.4	1
257.0667	1
257.3907	2
257.9	1
258.55	1
259.2585	3
261.2036	1
262.1	1
263.2	1
263.4	1
263.6	1
269.7	1
270.4	1
271.2286	1
271.51	1
272.1	1
272.35	1
273.32	3
275.25	1
275.6	1
281.7	1
284.6	1
284.8	1
285.3435	1
286.3	1
287.3738	2
289.7	1
290	1
297.9	1
299.4267	1
300.4	1
300.9	1
301.1	1
301.45	1
301.8	1
309.3	1
311.1	1
312.4	1
312.7	1
313.3684	2
314	1
324.9	1
325.9	1
326.5	1
326.85	1
327.2	1
327.4625	1
327.85	1
337.3	1
339.2	1
339.6	1
340.25	1
341.1	1
341.6	1
341.8	1
351	1
351.2	1
351.6	1
361.9	1
363	1
365.2	1
365.4	1
365.9	1
366.5	1
366.7	1
369.4274	999

NAME: Cholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.451
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-JKUMBUQESA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00036; CAS 80-97-7; LIPIDBANK SST0005;
Comment: PrecursorMz=371.451, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 287
38.5	1
39.05	1
39.4	1
39.9	1
40.1	1
41.13579	18
43.09653	65
44.1	1
45.2	1
50	1
50.9	1
51.1	1
51.45	1
51.75	1
52.1	1
53.1	5
55.0628	360
57.13619	160
58.1	1
58.35	1
58.8	1
59.1	1
60.8	1
61.1	1
61.8	1
62.4	1
63.2	1
64	1
65.07917	9
67.08777	594
69.08339	399
71.12893	53
71.9	1
72.3	1
72.6	1
72.85	1
73.3	1
75.1	1
75.7	1
75.9	1
76.2	1
77.01096	27
79.0187	287
81.08897	999
83.11468	169
84.3	1
84.6	1
85.01724	5
85.85	1
86.2	1
86.7	1
87.3	1
88.2	1
88.4	1
88.6	1
88.9	1
89.6	1
91.03091	140
93.06659	421
95.04621	913
97.10353	32
97.95	1
99.1	1
101.2	1
101.7	1
101.9	1
102.2	1
102.9846	2
103.5833	1
105.0049	77
107.0417	244
109.0798	309
110.5	1
110.7833	1
111	1
111.2375	2
115.2	1
115.7	1
116.05	1
116.4	1
116.8571	3
117.2692	2
117.6	1
118.1	1
118.3	1
119.0496	43
121.1021	106
121.8	2
123.0926	46
123.75	1
127.6	1
128.1	1
128.8	1
129	1
129.5	1
129.75	1
130	1
130.3	1
130.9842	4
131.5	1
131.8	1
132.16	2
133.142	27
135.0981	49
136.1	1
136.4	1
137.1718	7
139.1	1
141.2	1
142.2	1
142.6	1
142.95	1
143.4	1
143.8	1
144.15	1
145.25	3
145.9	1
146.125	1
146.45	2
147.175	22
148.1	1
148.35	1
149.0942	20
149.8	1
151	1
151.35	1
152.9	1
154.7	1
156.7	1
157	1
157.3	1
157.9	1
158.3	1
159.3333	1
160.1333	1
161.155	4
161.75	1
162.1	1
162.5	1
163.075	3
163.8	1
164.8	1
165.3	1
168.2	1
169.2	1
169.8	1
170.1	1
170.6	1
170.8	1
171.1	1
172.35	1
173.1	1
173.5	1
174.1	1
174.4	1
174.8333	1
175.1	1
175.3333	1
176.5	1
177.1	1
177.5	1
178.8	1
179.1	1
179.35	1
184.9	1
185.1	1
185.7	1
186	1
186.5	1
187.1	1
187.3	1
188.1	1
188.8333	1
189.5	1
189.9	1
190.7	1
190.95	1
191.3	1
191.7	1
193.4	1
195.2	1
199.5	1
200.9	1
201.5	1
201.85	1
202.3	1
202.7	1
203.1625	2
203.6	1
204	1
205.1	1
207.1	1
207.4	1
208.9	1
211.1	1
212.9	1
213.1	1
214.1	1
214.4	1
215.1	1
215.5	1
215.95	1
216.3	1
216.6	1
217.15	1
217.45	1
218.2	1
218.7	1
219.1	1
220.2	1
220.9	1
222.9	1
225.95	1
226.6	1
227.7	1
229.1	1
229.3	1
229.6	1
230	1
230.95	1
231.4	1
232.5	1
232.8	1
233.1	1
235.1	1
239.35	1
240.5	1
241.1	1
241.4	1
242.2	1
243.1	1
243.4	1
243.85	1
244.1	1
245	1
245.2	1
246.9	1
247.4	1
249.2	1
250.6	1
251.05	1
251.7	1
251.9	1
253.05	1
255	1
257.3	1
257.7	1
258.2	1
259.4	1
259.6	1
261.3	1
261.5	1
265.1	1
265.4	1
265.6	1
267.7	1
268.4	1
268.8	1
269	1
270.3	1
271	1
272.1	1
273.2	1
274.3	1
276.4	1
282.4	1
285.1	1
285.4	1
291.8	1
293.3	1
297.3	1
300.1	1
315.6	1
316.4	1
326.4	1
326.7	1
328	1
339.9	1
340.4	1
341.5	1
341.7	1
342	1
342.2	1
343.4	1
355.3	1
370.1	1
370.3	1

NAME: Cholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.451
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-JKUMBUQESA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.8209
IONMODE: Positive
Links: MassBank FFF00037; CAS 80-97-7; LIPIDBANK SST0005;
Comment: PrecursorMz=371.451, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 295
37.8	1
38.6	1
39	1
39.2	1
39.4	1
40.8	2
41.15714	5
41.75	1
43.04406	35
50.5	1
50.8	1
51.1	1
51.6	1
52.91667	1
53.2	1
53.4	1
53.8	2
55.04887	169
56.08125	3
57.13534	132
60.6	1
63.85	1
64.35	1
64.6	1
67.08143	337
69.07996	387
71.09755	71
72.2	1
72.4	1
72.7	1
75.35	1
75.7	1
76.125	1
77.11111	12
79.00893	159
81.08437	877
83.10779	249
84	1
84.3	1
85.15435	16
85.85	1
87.45	1
87.7	1
88.95	1
91.03576	62
93.07285	368
95.03847	999
97.07623	84
98.3	1
99	1
100.5	1
101	1
101.4	1
102.9	1
103.3	1
103.6	1
105.0277	70
107.0221	279
109.0611	434
110.1	1
110.5	1
110.9933	10
111.305	3
111.8	1
114.6	1
114.8	1
115	1
115.3	1
116.2	1
116.8	1
117.1333	1
117.5	1
118	1
118.2417	2
119.0836	39
121.0961	177
123.0758	112
123.85	1
124.15	1
124.775	1
125.2	1
125.4	1
127.9	1
128.75	1
129.1	1
129.6	1
130	1
130.3	1
131.08	3
131.7	1
132.1167	1
133.1313	34
135.0749	156
135.8	1
136.1	1
137.0956	24
138.9	1
139.5	1
140.5	1
141.2	1
141.7	1
142.5	1
142.7	1
143.05	1
143.3	1
143.6	1
145.2	2
145.54	2
147.1281	39
148.21	2
149.0912	75
150.35	1
151.3555	3
151.7	1
153.3	1
153.9	1
155.3	1
156.9	1
157.25	1
157.75	1
159.01	2
159.3	1
161.0695	20
161.9	1
162.1	1
163.0701	25
163.8	1
164.2	1
164.4	1
164.7	1
165.06	1
165.6	1
168.8	1
171.2	1
171.4	1
172	1
172.3	1
172.65	1
172.9	1
173.2	1
173.5	1
173.8	1
174.2286	1
174.9895	7
176.3	1
176.9	2
177.9	1
178.6	1
179.0833	1
179.4	1
180.4	1
182.1	1
184.2	1
184.95	1
185.4	1
186.4	1
187.1071	2
188	1
188.3	1
189.1149	16
189.8	1
190.05	1
190.4	1
191.12	3
193.0333	2
197	1
197.9	1
198.8	1
199	1
199.5	1
200.15	1
201.325	1
201.8	1
202.2	1
203.1067	5
203.7	1
204.8	1
205.1	1
205.3	1
205.525	1
206.05	1
207.1	1
207.4	1
209.2	1
211.1	1
211.3	1
213.5	1
214.6	1
214.9	1
215.1	1
215.4	1
215.8	1
216.175	1
216.4	1
217.3	1
217.5	1
218.875	1
219.2333	1
219.9	1
221.1	1
221.5	1
221.7	1
226.9	1
227.15	1
229.8	1
230	1
230.6	1
230.8	1
231.3	1
231.9	1
232.9	1
233.1	1
233.475	1
234	1
235.1	1
238.7	1
239.05	1
241	1
241.65	1
242.4	1
242.75	1
243.2	1
243.4	1
244.4	1
245.3	1
245.6	1
247.1	1
247.4	1
247.8	1
251.1	1
251.4	1
252.45	1
252.9	1
254.2	1
254.9	1
255.3	1
256.85	1
257.3	1
258	1
258.2	1
258.9	1
259.2667	1
261	1
261.45	1
262.6	1
263.8	1
265.1	1
265.3	1
266.9	1
267.35	1
269.1	1
271.1	1
271.3	1
271.7	1
272.5	1
272.9	1
273.35	1
279.15	1
280.3	1
283.1	1
283.9	1
284.4	1
284.8	1
285	1
285.25	1
285.65	1
285.95	1
287.2	1
287.65	1
288.95	1
289.3	1
289.5	1
292.3	1
293.1	1
293.5	1
299.5	1
300.1	1
301.05	1
301.4	1
303.1	1
312.5	1
313.3	1
315.2	1
315.5	1
326.1	1
327.5	1
343.3	1
343.6	1
353.2	1
356.4	1
369	1
369.9	1
370.5	1
370.8	1
371.34	2

NAME: Cholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.451
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-JKUMBUQESA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820917
IONMODE: Positive
Links: MassBank FFF00038; CAS 80-97-7; LIPIDBANK SST0005;
Comment: PrecursorMz=371.451, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 306
38.9	1
39.6	1
40.98182	2
41.7	1
42.25	1
43.3	3
43.8	1
44.3	1
51.9	1
52.6	1
52.9	1
53.4	1
55.06176	59
57.08627	81
58.2	1
59.2	1
61.8	1
63.2	1
64.3	1
65.025	1
65.8	1
67.07137	170
69.06858	260
70.1	1
71.09891	68
71.8	1
72.1	1
72.6	1
73.025	1
73.4	1
76	1
76.5	1
77.008	5
77.525	1
77.9	1
79.01667	55
81.08433	704
83.09519	253
84.1	1
84.3	2
85.12581	23
85.9	1
86.3	1
87.2	1
87.5	1
88.8	1
90	1
91.09316	22
91.76471	3
93.07237	223
95.03831	999
97.10724	158
98.6	1
99.1	2
99.4	1
99.7	1
100.2	1
100.8	1
101.2	1
102.7	1
103.2	1
103.45	1
105.05	40
107.0155	231
109.0777	617
111.0379	46
113.1	1
113.3	1
115.15	1
116	1
116.3	1
116.55	1
116.9	1
117.725	1
118.075	1
119.0576	24
119.7154	5
121.0771	229
123.0599	214
124	1
124.4	1
124.9	7
127	1
127.5	1
128.6	1
129	1
129.5	1
129.8	1
130.2	1
130.4	1
131.17	2
131.6	1
133.1161	34
135.073	307
137.1392	62
137.8	1
139.075	1
139.5	1
141	1
142.7	1
143	1
143.2	1
143.5	1
144.2	1
144.7	1
145	3
145.4	1
147.1199	76
149.1241	253
151.1241	21
152.7	1
153	1
153.4	1
156.5	1
156.75	1
157.9	1
158.2	1
158.55	1
158.9	1
161.1164	43
161.7625	1
163.1264	99
164.4	1
165.1022	17
166.1	1
167.3	1
168.9	1
170.1	1
170.8	1
171.2	1
172.2	1
173.2	1
174	1
175.0919	27
176.3	1
177.1965	42
179.2	8
180.25	1
183.3	1
184.3	1
184.6	1
185.2	1
185.4	1
185.8	1
186.7	1
187.3167	1
188.1833	1
189.1577	65
190.2	1
191.1203	22
192	1
192.2	1
192.5	1
193.0972	13
195.3	1
197	1
198.9	1
199.1	1
199.4	1
200.2	1
200.7	1
201.1	1
201.3	1
201.5	1
201.9	1
202.2	1
203.2124	33
204.2	1
205.1114	16
206.3	1
207.1953	8
207.5	2
212	1
212.9	1
213.1	1
213.55	1
214.5	1
214.875	1
215.125	1
215.45	1
216.1	2
216.33	2
217.168	9
219.1476	8
219.4273	4
220.3	1
220.8	1
221.3421	4
227.05	1
227.5	1
228.9	1
229.3	1
229.9	1
230.25	1
230.9167	3
231.2944	3
231.6	1
232.1	1
233.2104	9
234.1	1
234.85	1
235.375	1
237.3	1
239.4	1
240.7	1
241.5	1
242.6	1
242.8	1
243.05	1
243.55	1
243.95	1
244.5	1
244.9667	2
245.3125	3
246.15	1
246.4	1
247.2676	14
249.05	1
249.4	1
249.75	1
251.2	1
254.7	1
255.9	1
257.4	1
257.8	1
258.1	1
258.55	1
258.9	2
259.3228	6
260.35	1
260.6	1
261.2973	14
262.5	1
263.3	1
263.6	1
264.9	1
265.1	1
265.3	1
266.7	1
267.1	1
267.3	1
267.6	1
268.8	1
269	1
269.4	1
271.2	1
272.25	1
273.1286	3
273.5	2
273.9	1
274.6	1
275.32	6
276.5	1
277.4	1
281.5	1
283.1	1
283.6	1
283.9	1
284.8	1
285	1
285.2	1
285.4	1
286.2	1
287.0833	2
287.4	1
288.8	1
289	1
289.2	1
292.9	1
293.1	1
293.6	1
294.3	1
295.2	1
297	1
299.7	1
300.1	1
300.8	1
301	1
301.3333	2
303.1	1
303.3	1
303.6	1
303.8	1
311.4	1
312.2	1
312.9	1
314	1
314.55	1
315.6	2
316.1	1
327.4	1
328.3	1
328.6	1
329.1	1
329.5	1
329.7	1
341.8	1
342.1	1
352.9	1
353.1	1
353.5	1
356.1	1
356.3	1
356.6	1
370.25	1
371.5151	22

NAME: Cholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.451
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-JKUMBUQESA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00039; CAS 80-97-7; LIPIDBANK SST0005;
Comment: PrecursorMz=371.451, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 311
38.9	1
40.1	1
40.6	1
41.16667	2
42.2	1
42.725	1
43.15556	3
52.6	1
53	1
53.2	1
54.2	1
55.00577	15
55.7	1
55.9	1
57.10875	47
58.3	1
59.2	1
63.4	1
64.4	1
64.8	1
65.1	1
65.5	1
66.18333	2
67.05048	61
69.0557	134
70.1	1
71.09883	50
72.5	1
72.875	1
73.2	1
74	1
75.4	1
76	1
77	1
77.75	1
79.07159	26
81.06339	491
83.08579	220
84.14286	2
85.00367	32
85.8	1
88.75	1
89	1
90.1	1
91.15185	8
93.13718	105
95.02856	999
97.0732	237
97.8	1
98.9	2
99.19	3
100.5	1
101	1
101.2	1
101.4	1
102.8	1
103.2	1
103.6	1
104.4	1
105.14	12
107.0076	159
109.0711	787
111.0811	179
111.9	1
112.3	1
112.65	1
113	3
113.3167	2
113.7	1
115	1
116.6	1
117.9	1
118.2	1
119.0618	16
119.82	3
121.0806	283
123.0572	416
125.0716	44
126.4	1
126.8	1
127.05	3
128.4	1
128.6	1
128.9	1
129.5	1
130.8	1
131	1
131.2	1
131.7	1
131.95	2
133.1148	26
135.0519	448
137.1519	200
138	1
138.3	1
138.6	1
139.1	4
140.6	1
140.9	1
141.25	1
141.6	1
142.4	1
142.6	1
143	1
144.5	1
145.16	3
147.1313	62
149.1091	486
151.1612	140
151.8	1
152.9	3
153.2	1
154.8	1
155.1	1
155.4	1
155.6	1
156	1
156.5	1
156.9	1
157.1	1
158.2	1
158.8	1
159.1	1
159.35	2
160.1	1
161.0724	60
163.1475	346
165.1129	91
166.9	1
167.25	1
169.3	1
170.95	1
173.3125	2
173.75	2
174.2	1
175.1164	72
176.0625	2
176.3	2
177.203	194
179.1883	95
180.75	1
181.1	1
181.4	1
183.3	1
184.75	1
185	1
186.1	1
186.8	1
187.3	1
187.8	1
189.1544	221
191.1356	91
191.9	1
193.1542	85
194	1
195.2	1
195.5	1
197.4	1
199	1
199.3	1
199.5	1
201.2	1
201.4	1
201.95	2
203.117	128
204.25	1
205.1668	85
206	1
207.1763	112
208.5	1
212.95	1
213.2	1
214.8	1
215.1	2
215.4286	2
216	2
216.2583	4
217.1956	135
219.1991	67
220.2	1
221.14	29
222.2	1
222.9	1
223.1	1
226.8	1
227.2	1
227.4	1
228.9	1
229.2	1
229.4	1
229.6	1
230	1
231.1862	64
231.9	1
232.2	1
233.2041	86
234.4	1
235.2487	11
238.8	1
240.7	1
241.3	1
241.6	1
243.2	1
243.6	1
243.9	1
244.1	1
244.3	1
244.5	1
245.2493	42
245.9	1
246.2	1
247.233	77
248	1
248.3	1
248.65	1
249	3
249.35	5
249.6	1
249.8	1
251.1	1
254.8	1
255	1
255.4	1
256	1
256.7	1
257.25	2
257.85	1
258.25	1
259.1987	44
260.1	1
260.6	1
261.3052	90
262.7	1
263.05	3
263.4455	6
266.4	1
267	1
267.3	1
268.5	1
268.9	1
269.1	1
271.35	1
271.7	1
272.3	1
273.2941	15
275.2448	34
277.1	1
277.45	2
277.7	1
278.4	1
278.8	1
279.05	1
279.7	1
279.95	1
280.2	1
282.8	1
284.8	1
285.2	1
286.2	1
286.5	1
287.1941	20
288.3	1
289.2824	22
290.1	1
291.5	1
291.7	1
293.1	1
298.2	1
298.8	1
299	1
299.5	1
300.1	1
301	7
301.4	8
302.2	1
303.0333	4
303.46	3
307	1
311.1	1
313.3	1
314.15	1
314.45	1
315.2928	25
325	1
325.3	1
328	1
328.2	1
328.4	1
329.2	2
329.8	1
335.2	1
338.1	1
339.1	1
341.25	1
342.35	1
342.6	1
343.2	1
352.2	1
352.9	1
353.4	1
355	1
355.3	1
355.5	1
356.3	1
356.5	1
368.2	1
369.3	1
369.55	1
370	1
371.4192	889
372.55	1

NAME: Cholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.451
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-JKUMBUQESA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00040; CAS 80-97-7; LIPIDBANK SST0005;
Comment: PrecursorMz=371.451, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 274
39.1	1
40.95	1
42.9	1
43.2	1
53.9	1
54.4	1
54.98	1
55.5	1
56.25	1
57.11667	1
57.6	1
65.4	1
66.25	1
66.78462	1
67.2	1
68.1	1
69.01428	3
69.8	1
70	1
70.86875	1
72.2	1
78.4	1
79	1
79.5	1
81.10336	21
82.025	1
83.07195	12
84.2	1
84.93333	2
90.6	1
90.8	1
91.05	1
91.3	1
91.65	1
92.99231	2
95.00913	56
96	1
96.2	1
97.08115	18
98.2	1
98.6	1
99	1
99.31667	1
104.9333	1
107.0156	6
107.86	1
109.0787	37
111.0764	21
111.8	1
112	1
112.35	1
113	1
113.475	1
118.6	1
118.9	1
119.1	1
119.3	1
119.7	1
121.0318	18
123.0423	34
124.1	1
125.0968	11
126.85	1
127.26	1
128.1	1
128.6	1
128.8	1
129.2333	1
129.5	1
131.2	1
132	1
133.1556	1
133.8	1
134.2312	1
135.044	42
137.1017	26
137.8	1
138.25	1
139.0593	2
140.7	1
141	1
141.3	1
144.4	1
144.6	1
144.8	1
145.4	1
146.2667	1
147.13	3
147.7	1
147.9	1
149.1103	47
151.106	27
152	1
153.11	1
155	1
155.4	1
157.1	1
157.3	1
158.7	1
159.1	1
159.65	1
159.9	1
160.1	1
161.1765	2
161.8	1
163.1571	37
163.9	1
164.3	1
165.1781	24
165.95	1
166.35	1
167.2	1
168.9	1
169.3	1
170.5	1
172.9	1
173.2	1
173.4	1
174	1
174.5	1
175.1286	4
177.1794	36
178.1	1
179.2057	15
180	1
180.3	1
181.1	1
185.35	1
186.1	1
186.6	1
186.9	1
187.3	1
188	1
189.1671	21
190	1
191.1363	15
192.3	1
193.1858	18
193.8	1
194.1	1
194.4	1
195.4	1
195.9	1
199.3	1
201.2	1
201.5	1
201.7	1
203.1964	20
203.9	1
205.1701	21
206.05	1
207.1693	38
208.55	1
208.8	1
209.3	1
209.5	1
210.3	1
210.9	1
212.9	1
213.4	1
214.975	1
215.5333	1
215.9	1
216.3	1
217.1472	20
218.3	1
219.2556	10
219.9	1
220.2	1
220.4	1
221.2	7
221.9	1
227.2	1
228.8	1
229.2	1
229.55	1
230.05	1
231.1465	11
231.9	1
232.2	1
232.5	1
233.2516	9
234.5	1
235.1887	4
236.9	1
237.3	1
239.9	1
240.8	1
241.1	1
241.3	1
241.6	1
243.15	1
243.65	1
243.95	1
244.3	1
245.1528	9
246.2	1
247.2492	17
248.4	1
249.3619	2
250.2	1
250.85	1
253.1	1
253.8	1
256.7	1
257.5	1
257.8	1
258.15	1
258.4	1
259.2552	8
260.1	1
261.2694	26
262.5	1
262.8	1
263.075	1
263.4	1
265.1	1
265.4	1
266.9	1
267.1	1
267.3	1
270.8	1
271.15	1
271.8	1
272.4	1
273.17	4
275.2806	11
277.4	1
285	1
285.2	1
286	1
286.4	1
287.3517	2
288.45	1
289.4281	5
290.2	1
300.6	1
300.9611	1
301.4133	2
302.1	1
303.1	1
303.45	1
311.4	1
313.2	1
314	1
314.2	1
315.3257	5
316.3	1
317.3	1
327.2	1
328.4	1
328.6	1
328.8	1
329.35	1
329.6	1
339	1
343.5	1
343.8	1
353.1667	1
353.9	1
354.7	1
355	1
355.3	1
356.175	1
356.4	1
367.6	1
367.9	1
368.15	1
368.6	1
368.8	1
369.1	1
371.4193	999
372.8	1
373.4	1

NAME: Cholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.451
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-JKUMBUQESA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00041; CAS 80-97-7; LIPIDBANK SST0005;
Comment: PrecursorMz=371.451, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 191
55.1	1
68.7	1
71.1	1
71.4	1
80.2	1
80.8	1
81	1
81.4	1
83.06667	1
85.1	1
85.3	1
94.9	1
95.24	1
95.6	1
95.9	1
96.7	1
96.91667	1
97.4	1
98.8	1
99.1	1
99.4	1
106.8	1
107.05	1
107.85	1
108.25	1
109.0333	1
111.0636	1
111.425	1
112.95	1
119.1	1
120.2	1
120.8714	1
121.5	1
122.2	1
122.9467	1
123.9	1
124.5	1
124.7	1
125	1
126	1
126.2	1
126.75	1
129.3	1
133	1
134	1
134.2	1
134.4	1
134.9438	1
135.7	1
136.2	1
136.9667	1
137.3375	1
138.7	1
138.95	1
139.3	1
139.5	1
146.8	1
147.3	1
147.9	1
148.3	1
149.0923	3
150.2	1
151.1563	1
152.5	1
153.1	1
153.4	1
160.8	1
161.35	1
162.1	1
162.995	1
163.31	1
164	1
164.8625	1
165.145	1
165.4	1
166.95	1
167.5	1
172.9	1
173.1	1
174	1
174.8	1
175.125	1
175.4	1
177.1235	2
177.9	1
178.15	1
179.22	2
180.4	1
181.2	1
181.5	1
188.9833	1
189.3	1
191.2312	1
192.6	1
193.3833	2
193.7	1
195.4	1
200.6	1
201.4	1
202.15	1
203.1784	2
203.9	1
204.4	1
205.23	1
206.2	1
207.1692	3
214.5	1
214.9	1
215.15	1
215.9	1
217	2
219.1714	2
220	1
220.8833	1
221.3727	1
229.3	1
230.3	1
231.2	2
232.35	1
233.375	1
233.85	1
234.7	1
235.2	1
235.4	1
240.9	1
241.3	1
243.8	1
244.2	1
244.5	1
245.2238	3
246.3	1
247.3	1
248.7	1
248.9	1
249.3667	1
250.1	1
251.1	1
256.5	1
256.9	1
257.4	1
258.775	1
259.2588	2
260.5	1
261.3778	2
262.9	1
263.1	1
263.6	1
265.1	1
273.1	1
273.5	1
274.2	1
275.1	1
275.3917	1
275.6	1
276.8	1
277.7	1
284.5	1
286.85	1
287.2	1
287.5	1
289.025	1
289.4111	1
300.6	1
300.9167	1
301.4	1
301.6	1
303.3	1
303.6	1
314.4	1
315.1583	1
315.5375	1
315.8	1
327.3	1
328	1
328.3	1
328.9	1
329.2	1
329.4	1
343.5	1
353.1	1
353.3	1
353.9	1
355.3	1
356.3	1
364.1	1
364.7	1
368	1
368.4	1
368.7	1
371.4136	999
373.7	1

NAME: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RFCGSYLUSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00043; CAS 5060-24-2;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 218
32.2	1
38.6	1
38.9	1
40.4	1
41.04706	16
41.9	1
42.1	3
43.10604	142
45.1	1
45.4	1
49.5	1
49.9	1
50.9	1
53	2
53.6	2
53.98333	3
55.08421	271
57.13073	183
61.1	1
64.3	1
64.7	1
65	1
65.77778	9
67.09627	433
69.09642	372
70.17	5
71.1542	113
72.05	1
72.5	1
74.1	1
74.5	1
76	1
76.3	2
77.17561	19
78.97636	209
81.09315	999
83.0616	166
83.9	1
84.4	2
85.252	12
85.75	2
86.3	1
89	1
89.5	1
89.9	1
91.07079	96
93.08709	346
95.0374	898
95.88182	5
96.3875	4
97.27705	29
97.8	1
99.15	1
100.6	1
102.9	1
103.25	1
103.6	1
103.8	1
104	1
105.038	61
107.0313	246
109.0652	353
109.95	2
110.2	1
110.6	1
110.8	3
116.4	1
116.6	1
117.05	2
117.75	2
118.1	2
118.7406	15
119.0967	29
119.85	5
120.1429	7
121.0566	162
121.7	1
123.0448	55
128	1
128.3	1
128.7	1
128.95	1
130.45	1
130.75	3
131.1	4
131.3	1
132	2
133.02	33
133.7	1
134.3	3
135.0333	80
136	1
136.5	1
136.7	3
137.0571	7
142.3	1
142.6	1
142.9	1
143.1	1
143.4	1
143.75	1
144.5	1
144.85	2
145.1	2
145.3	1
145.9	1
146.15	3
146.4	1
147.1186	20
147.51	5
148.2	1
149.0738	40
150.8	1
151.35	1
157.05	1
157.3	1
158.55	1
158.8	1
159.1	2
159.6	1
160.0833	3
160.5	1
160.975	13
161.95	1
162.9714	7
163.4	7
164.3	1
165.2	1
165.6	1
166	1
171.7	1
172.1	1
173	1
173.375	2
173.9	1
174.2	1
174.4	2
174.8	1
175.1	2
175.35	2
176.1	1
176.9	1
177.3	1
177.5	1
183.4	1
184.6	1
185.9	1
187	1
187.25	1
187.5	1
188	1
188.5	1
188.8	1
189.42	5
190.9	1
191.15	1
196.05	1
201.3	1
202.3	1
202.5	1
202.8	1
203.08	5
203.7	1
206.9	1
211.6	1
213.2	1
213.4	1
214.5	1
215.9	1
216.45	2
217	1
217.4667	3
227.8	1
228.9	1
230.9	1
231.3	1
231.75	1
233.5	1
240.5	1
243.2	1
245.2	1
246.8	1
249	1
249.4	1
249.6	1
257.4	1
257.7	1
258.2	1
260.1	1
260.9	1
271.9	1
273.1	1
273.6	1
275.3	1
277	1
285.9	1
286.8	1
287.6	1
291.5	1
294.2	1
299	1
300.6	1
300.8	1
312.5	1
313.1	1
314.4	1
317.8	1
318.65	1
328.4	1
328.8	1
329.5	1
330.6	1
353.7	1
356.9	1
357.2	1
379	1
383.3	1
396.5	1

NAME: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RFCGSYLUSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.8209
IONMODE: Positive
Links: MassBank FFF00044; CAS 5060-24-2;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 249
40.94	2
41.2	2
41.45	1
41.8	1
42.275	2
43.02326	40
44.93333	3
51	1
52.6	1
53	1
53.2	2
54	2
55.05724	136
55.7	2
57.12388	157
57.8	1
58.4	1
60.1	1
64.5	1
64.85	1
65.1	1
65.4	1
65.6	1
65.85	4
67.09714	262
68	3
69.07971	416
69.9	4
71.08907	172
71.9	1
72.2	1
72.4	1
76.5	2
76.8	2
77	3
77.35714	3
78.1	2
79.06749	153
81.08119	808
82.0625	8
83.1004	233
84.4	2
85.13107	48
86	1
90.99286	26
93.09659	275
95.03549	999
97.0713	101
98.4	1
98.7	1
99.3	1
100.2	1
100.9	1
101.15	1
101.4	1
102	1
105.1	42
107.0211	269
109.0646	482
110.5	2
111.16	19
112.5	1
115	1
116.3	1
116.6	1
117.1	1
117.4	1
119.0575	34
119.76	5
121.0816	224
123.026	114
124	1
124.7	1
125	1
125.4	1
127.2	1
128	1
129.1	1
129.9	1
130.1	1
130.5	1
130.8	1
131.2	2
131.8	1
133.1978	43
134	3
135.1028	153
135.8	2
136	2
136.25	2
137.2133	28
138.9	1
141.1	1
142.7	1
143.2	1
143.8	1
144	1
144.2	1
145.1231	6
146.2	5
147.1185	56
147.8	1
148.1	1
149.1154	128
151.0864	10
151.6	1
154.8	1
155.3	1
157.1	1
157.35	1
158.1	1
158.4	1
158.6	2
158.875	2
159.2	3
159.8333	3
160.3	2
161.24	23
161.9	1
162.1	1
162.3	1
163.2	30
163.8	1
164.25	1
164.6	1
164.9	1
165.3	1
165.5	1
167.9	1
170.8	1
171.9	1
172.1	1
172.5	1
173.1	2
174.0833	3
174.4	1
175.0529	16
176.4	1
176.9	5
177.2769	6
178.95	1
179.2	1
179.6	1
181.2	1
182.3	1
184.9	1
185.3	1
187.1	1
187.3	1
187.7	1
187.9	1
188.2	1
189.1733	28
190	1
190.8	1
191.4	1
193	1
193.4	1
199.4	1
201.05	1
201.5	1
201.9	1
202.1	1
202.5	1
203.0111	8
204.2	1
205.1	1
205.55	1
207.2	1
207.4	1
207.6	1
212.5	1
213	1
214.925	4
215.76	2
216.2	2
216.4	2
216.925	2
217.325	2
217.6	1
218.7	1
219.5	1
221	2
221.4	1
223.6	1
224.9	1
226.6	1
228.3	1
228.8	1
229	1
229.2	1
230.35	2
230.9	1
231.225	4
232.9	1
233.1	1
233.3	1
233.6	1
235.2	1
237.3	1
239.8	1
242.3	1
243.3	1
244.05	1
244.9	1
247	1
249.1	1
249.3	1
249.6	1
255.6	1
256.8	1
259.2	1
261.5	1
268.3	1
269.4	1
271.1	2
273.3	1
273.5	1
275.6	1
285.6	1
289.45	1
290.1	1
294	1
296.6	1
301.05	2
301.5	1
302.6	1
303.3	2
303.8	1
308	1
310.5	1
315.4	1
326.2	1
328.1	1
329.7	1
330.2	1
331.4	1
333.2	1
335.85	1
348.9	1
353.6	1
356.3	1
357.6	1
359.1	1
361.8	1
373.1	1
384.8	1
397.7	1
399.25	2

NAME: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RFCGSYLUSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00045; CAS 5060-24-2;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 312
30.5	1
33.3	1
33.6	1
38.2	1
40.55	1
40.8	1
41	1
41.275	2
42.1	1
42.80769	15
44.2	1
44.9	1
50.9	2
51.1	1
52.9	1
53.4	1
53.7	1
54	1
54.91842	23
55.2431	35
56.075	2
57.10784	152
59.75	1
61.2	1
64.8	1
65.3	1
65.6	1
66.41622	22
67.0932	175
69.08026	417
71.09084	169
72.3	1
75.2	1
76.1	1
76.3	1
76.5	1
76.93333	7
78.5	6
78.955	48
81.08002	686
83.10634	339
83.9	2
85.10638	112
85.8	1
86	1
86.2	1
86.7	1
87.1	1
90.1	1
90.9	5
91.25714	8
91.6	1
91.9	5
93.08046	183
95.02685	999
96	1
97.05	167
98.175	2
98.6	1
99.01667	4
99.3	4
100.7	1
101.1	1
101.3	1
102.5	1
102.8	1
103.4	1
104.3	2
104.885	12
105.2769	15
107.0508	291
109.0683	744
111.0963	64
112.3	1
113	1
117	1
117.3	1
118.2	1
119.0727	26
121.0308	360
123.0438	319
123.9	1
124.2	1
125.0622	22
126.7	1
127	1
127.2	1
128.9	1
129.1	1
130.5	1
130.95	2
131.3	1
131.5	1
132.1	1
133.1886	42
133.7375	5
135.0761	334
136.025	5
137.0461	115
137.8	1
138.9	2
139.2	2
142.8	1
143.2	1
143.5	1
143.9	1
144.4	2
145.3	4
145.6	1
145.9	2
147.1544	68
148.1083	7
149.1642	352
150.1	1
151.1783	41
153.3	1
153.7	1
154.4	1
155.45	1
156.3	1
157.2	1
158.9125	5
159.4	4
159.8	2
161.0962	63
163.1601	206
164.3	2
165.0882	20
167.2	1
171.9	1
172.8	2
175.0644	44
175.9	2
177.2127	103
178.1	1
179.4667	7
179.9	1
181.1	1
185.3	1
185.5	2
186.1	1
186.6	1
187.05	5
187.3	2
187.5	2
187.8	2
188	1
189.1862	77
190.05	1
190.3	1
191.1737	23
192.15	1
192.625	2
192.975	2
193.2	4
193.4	3
194.5	1
195.2	1
197.7	1
198.45	1
199.1	2
200.94	3
201.3	2
201.5	2
202.1	2
203.1437	61
204.6	2
205.13	12
206.5	1
206.9	6
207.3	4
207.5	2
214.4	1
214.6	1
214.8	2
215.31	6
216.1	4
217.2825	38
218.1	1
218.7	1
219.2182	7
219.5	5
221.2375	14
222.7	1
222.9	1
223.5	1
227.6	1
228.1	1
228.85	1
229.2	3
229.45	1
230.2	1
230.4	1
231.3542	14
233.2375	5
233.5	4
234.2	1
234.5	1
235.2	5
235.4167	7
235.8	1
239.3	1
242.1	1
242.7	1
243.1	1
244.5	1
245.1846	8
245.5125	5
247.2	2
247.7	1
248.2	1
249.3	4
249.6	1
253.7	1
254.6	1
255.1	1
255.4	1
257.1	1
257.3	1
258	1
258.2	1
258.5	1
259.225	10
259.6	5
259.9	1
260.2	1
261.3667	4
263	1
263.35	2
263.7	2
264.5	1
269.2	1
272.1	1
273.05	4
273.3833	4
273.7	2
274	1
274.3	1
274.9	2
275.3375	5
275.6	2
276.95	1
277.2	1
277.55	1
278.7	1
279.25	1
284.6	1
286.2	2
286.6	1
287.32	12
288	1
288.2	1
288.8	1
289.29	6
289.5	5
289.9	2
291.4	4
291.7	1
293.1	1
296.2	1
301.1	5
301.525	2
301.8	3
302.2	1
302.4	1
303.3	4
304.5	1
305.2	1
305.7	1
305.9	1
311.4	1
313.8	1
314.8	1
315	1
315.25	1
315.5	1
316.1	1
316.3	1
316.75	1
317.2667	4
317.65	6
324.6	1
329	1
329.5	2
330.6	1
331.1	1
331.4	1
331.6	1
341.4	1
341.8	1
342.2	1
342.5	1
343.1	1
343.5	5
345.1	1
356.3	1
356.8	1
357.3	1
367.3	1
367.8	1
370.4	1
370.9	1
371.3	1
376	1
381.5	1
381.8	1
384	1
384.3	2
384.7	2
384.9	1
398.9	6
399.458	78

NAME: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RFCGSYLUSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00046; CAS 5060-24-2;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 308
39.3	1
41	1
41.3	1
42.7	1
43.275	2
45	1
52.3	1
55.03125	9
55.75	1
56.1	1
56.4	3
57.076	28
58.4	1
65	1
67.08846	29
68.1	1
69.07971	78
69.8	2
71.04231	88
72	1
72.2	1
77.1	3
78.1	3
78.76364	6
79.24167	7
79.725	2
81.07544	321
83.02158	157
83.95	1
85.09223	58
86.4	1
89.7	1
90.6	1
90.85	2
91.15	6
91.45	2
92	1
93.12532	45
93.6	3
95.02	569
96	2
97.09259	167
98.1	1
98.6	2
98.86111	10
99.12308	7
100.1	1
100.3	1
100.6	1
102.5	1
104.96	8
106.9702	79
109.0367	418
111.0695	100
112.6	1
113.2	2
113.5	1
114	1
116.7	1
117.6	1
118.15	1
118.7	2
119.3	3
119.5	3
119.7	2
121.0995	246
122.025	11
123.0667	227
123.95	1
125.0267	51
126.95	2
128.85	2
129.7	1
130.8	1
131.2	1
132.1	1
132.575	2
132.8	4
133.1886	20
133.75	3
134.2182	6
135.067	304
136.1	3
136.4	5
137.0916	200
138	1
139.145	23
139.6	1
140.7	1
141.05	2
143	1
143.6	1
144.4	1
144.6	1
144.9	2
145.1	2
145.4	1
145.9	1
146.1	1
147.1253	45
147.8	5
149.1078	378
151.1554	100
152	1
153	2
153.2	1
153.4	1
154.9	1
158.7	1
159.1	1
159.3	1
160.3	1
161.1525	45
163.1208	271
164.2	1
165.1658	84
166.8	1
167.1	1
167.4	2
169.6	1
170.2	1
171.4	1
172.4	1
172.6	1
172.85	2
173.2	1
173.5	2
173.7	1
173.9	1
174.1	1
175.185	34
177.1559	169
177.9	1
178.2	1
179.229	35
180.1	1
181.1	1
183.5	1
184.8	1
187	1
187.25	2
187.8	1
188.1	2
189.1202	245
191.2444	51
191.8	1
192.2	1
193.2448	16
195.5	1
197.2	1
198.6	1
198.8	1
199.1	1
199.3	2
200.3	1
200.5	1
201	4
201.8	1
202.1	1
202.35	1
203.1937	162
203.9	2
204.1	2
205.1646	45
206.2	1
206.5	1
207.2536	16
208.4	1
208.7	1
210.4	1
213.3	2
215	7
215.475	9
216.0389	10
216.4	7
217.2109	83
218.35	1
218.9444	10
219.2615	15
220.2	1
221.294	38
222.5	1
223.2	1
227.2	1
229	1
229.25	3
229.6	1
229.9	2
230.2	3
230.5	1
231.177	42
232.4	1
233.0083	7
233.3611	10
234	1
235.2844	72
237.4	1
239	1
241.3	1
243.4	1
243.6	1
243.95	1
244.3	2
244.5	1
245.3629	39
246.05	1
246.7	1
247	5
247.43	11
248.2	1
249.3114	25
252	1
253.4	1
255.9	1
256.4	1
256.8	1
257.05	1
257.7	1
257.9	1
258.3	1
258.6	2
259.5	18
260.05	1
260.5	2
261.3607	16
261.6	7
261.95	1
263	1
263.3	5
269.1	1
271.8	1
272.9572	4
273.4091	12
274.1	1
274.65	5
275.23	23
277.1833	3
279.7	1
285.4	1
285.7	1
286	1
286.3	1
287.2921	29
288.4	1
289.3103	38
290.5	1
290.9	1
291.55	5
292.8	1
297.2	1
297.5	1
300.6	1
301.2854	23
303.2072	16
303.7	8
304.4	1
304.9	1
305.4	1
307.1	1
309.5	1
314.2	1
315.1833	7
315.6167	3
316	1
316.2	1
316.4	1
317.0667	14
317.4714	16
319.7	1
324.4	1
328.2	1
328.4	1
328.9	1
329.4	10
330	1
330.9	1
331.15	2
331.65	2
339.5	1
341.2	2
342.4	1
342.6	2
343.3	10
345	1
345.7	1
354.3	1
355.4	1
356	1
357.2	1
357.7	1
360.9	1
363.9	1
365.6	1
367.1	1
367.3	1
368.8	1
370.6	1
371.4	1
381.4	1
382.9	1
384.1	1
384.4	3
384.8	2
396.4	1
397.1	1
397.85	1
398.15	1
399.4545	999

NAME: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RFCGSYLUSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00047; CAS 5060-24-2;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 318
37	1
41.3	1
48.7	1
52	1
53.2	1
54.8	1
56.98333	1
66.9	1
67.1	1
67.3	1
68.71667	1
69.05	1
69.8	1
70.2	1
71.05714	2
79.2	1
80.1	1
80.36667	1
81.0087	7
81.7	1
82.1	1
82.4	1
82.87857	2
83.1	2
83.7	1
84.2	1
85.18462	4
88.8	1
90.65	1
91.25	1
91.7	1
93.2	1
94.2	1
94.49375	2
94.96548	24
96.2	1
97.03684	5
98.6	1
99.16	1
100.1	1
100.5	1
101.05	1
104.8	1
105	1
105.3	1
105.7	1
106.15	1
106.8462	2
107.1	1
107.9	1
108.1	1
108.3	1
109.0437	23
109.8	1
110	1
111.0667	9
112.1	1
112.875	1
113.1	1
113.35	1
114.7	1
117.2	1
118.1	1
119.2	1
120	1
120.2	1
121.1229	9
122	1
122.2	1
123.0488	12
123.8	1
124.1	1
124.44	1
125.0457	10
126.8	1
127.25	1
127.5	1
127.9	1
128.7	1
128.95	1
129.3	1
130.5	1
132.3	1
132.7	1
132.95	1
133.3	1
133.7	1
133.95	1
135.1232	27
136	1
137.1318	16
138.1	1
139.03	6
139.5	1
141	1
141.4	1
143	1
144.1	1
144.95	1
145.2	1
146	1
146.7	1
147.1846	2
147.7	1
147.9	1
149.1257	29
150	1
150.3	1
151.0742	19
152.6	1
153	1
153.425	1
155.15	1
155.5	1
157	1
158.1	1
158.8	1
159.1	1
161.1474	3
161.6	1
161.9	1
162.2	1
163.1235	34
164	1
165.0583	14
166.3	1
167	1
167.4	1
167.6	1
168.3	1
169.3	1
172.2	1
173.3	1
173.8	1
175.15	4
175.9	1
176.5	1
177.1769	32
178.4	1
179.3164	9
180.1	1
181.1	1
182.2	1
186.8	1
187	1
188	1
188.3	1
189.1875	18
190	1
191.115	9
192.2	1
193.3533	4
195.1	1
197.2	1
197.5	1
198.95	1
199.4	1
201	1
201.2	1
202.2	1
202.5	1
203.243	19
203.9	1
204.1	1
205.2596	13
206.25	1
207.1	2
207.3167	3
209.1	1
209.5	1
209.8	1
212.8	1
213.2	1
215	1
215.2	2
215.4	1
215.83	1
216.1	1
216.45	2
217.2031	9
218.2	1
218.9929	2
219.3625	5
220.3	1
221.2174	7
222.7	1
222.9	1
223.4	1
225	1
226.9	1
227.3	1
229.1	1
229.35	1
229.9	1
230.225	1
231.2264	15
232.3	1
232.55	1
233.1231	4
233.76	1
234.5	1
235.2686	20
236.1	1
237.1	1
237.5	1
239.1	1
241.3	1
243	1
243.35	1
243.85	1
244.25	1
244.7	1
245.3066	11
246.6	1
247.33	1
247.6	1
248	1
248.4	1
249	2
249.4324	5
251.3	1
254	1
254.875	1
255.3	1
255.5	1
256.8	1
257.3	1
257.6	1
258.1	1
258.45	1
259.2471	14
260.9	1
261.36	3
261.9	1
262.7	1
263.1769	4
263.7	1
264.4	1
268.1	1
272.2	1
272.9625	1
273.2	1
273.6095	3
274.3	1
275.3833	6
276.2	1
276.55	1
277.3167	1
277.625	1
278.7	1
283.2	1
284.8	1
285.05	1
285.65	1
286.5	1
287.0905	3
288.2	1
288.7	1
289.3836	8
290.5	1
290.75	1
291.1	1
291.6	1
292.9	1
293.2	1
293.8	1
298.2	1
298.8	1
299.1	1
301.1125	3
303.4311	6
305	1
305.6	1
307.3	1
312	1
314.3	1
314.9	1
315.1	1
315.3	1
316.35	1
316.6	1
317.4444	3
324.5	1
328.5	1
329.4278	3
330.5	1
331.15	1
331.5	1
339.4	1
342.7	1
343.2	1
343.5	1
344.7	1
345.1	1
352.5	1
355.7	1
356.3	1
356.9	1
357.4	1
367.1	1
367.3	1
368.2	1
370.3	1
371.9	1
381.075	1
381.6	1
382.9	1
384.2	1
384.5	1
384.75	1
385.6	1
390.7	1
393.6	1
395	1
395.6	1
397.5	1
398.04	1
399.4159	999

NAME: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RFCGSYLUSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00048; CAS 5060-24-2;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 228
39.6	1
43.1	1
57.5	1
63.9	1
69	1
70	1
70.8	1
71.4	1
80.9	1
81.2	1
81.4	1
82	1
82.95	1
85	1
92	1
93.9	1
94.8	1
95.45	1
96.9	1
97.4	1
106.4	1
107.3	1
107.95	1
108.4	1
108.65	1
108.9	1
109.1	1
110.3	1
110.8	1
111.2	1
111.4	1
113	1
113.5	1
118.9	1
120.9	1
122.3	1
122.7	1
123	1
124.2	1
124.5	1
124.8	1
125	1
126.6	1
134.3	1
135.3	1
136.2	1
136.5	1
136.7	1
137.0667	1
138.8	1
139.1	1
139.6	1
147.2	1
147.7	1
148.35	1
149.0154	2
150.3	1
150.7667	1
151	1
151.2167	1
152.75	1
153	1
153.4	1
155.4	1
157.7	1
160.6	1
160.8	1
161	1
161.4	1
162.2	1
162.6	1
163	1
163.34	1
165.3	1
171.4	1
174.5	1
174.8	1
175.3	1
175.9	1
177.0556	3
177.4	1
177.6	1
178.3	1
178.6	1
179.3	1
179.5	1
181.1	1
188.3	1
188.9	1
189.1	1
189.3	1
189.5	1
191.1667	1
191.4	1
193	1
203.2	3
204.7	1
205.3	1
207.075	1
207.6	1
207.9	1
209.1	1
215	1
215.4	1
215.7	1
215.9	1
216.2	1
216.85	1
217.2429	2
218	1
219.25	1
219.5	1
221.075	1
221.5	1
223.5	1
229.8	1
230.1	1
230.7	1
231.0333	1
231.3333	1
231.9	1
233	1
233.3	1
234.3	1
234.75	1
235	1
235.2125	1
236	1
241.5	1
243.6	1
244.6	1
244.9	1
245.125	1
245.5	1
246	1
246.4	1
246.9	1
247.6	1
249.05	2
249.55	1
254.8	1
255.05	1
255.6	1
258.4	1
259.1	1
259.3	1
259.5	1
261	1
261.45	1
261.7	1
262.9	1
263.3	1
263.6	1
263.8	1
267.9	1
271	1
271.4	1
271.6	1
272.35	1
273.4	1
273.9	1
275	1
275.5	1
276.9	1
277.5	1
279.4	1
283.1	1
286.3	1
286.9	1
287.3	1
287.6	1
288.6	1
288.9	1
289.2571	1
291.1	1
291.8	1
298.8	1
299.1	1
299.6	1
300	1
300.3	1
300.6	1
300.9	1
301.35	1
302.1	1
303.28	1
303.7	1
305.1	1
307.3	1
314.1	1
315.1	1
315.5	1
316.6	1
316.9	1
317.4	1
317.9	1
319	1
323.9	1
325.5	1
327.7	1
328.8	1
329.1	1
329.4	1
331.4	1
331.6	1
333.2	1
339.2	1
339.5	1
343.2	1
343.4	1
349.2	1
352.2	1
356.5	1
357.45	1
357.8	1
363.2	1
367.4	1
376.4	1
381.5	1
383.4	1
384	1
384.4	1
396.1	1
397	1
397.5	1
397.8	1
398.2	1
399.4271	999

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 285.5
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00050; CAS 897-06-3;
Comment: PrecursorMz=285.5, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 267
39.05	1
41.03729	13
43.04755	42
44.4	1
44.7	1
45.05714	2
49.3	1
50.25	1
51.07778	3
51.9	1
52.15	1
52.56875	2
53.00755	6
53.8	1
55.08771	67
56	1
56.3	1
56.5	1
56.85625	2
57.21429	2
58.8	1
59.1	1
59.4	1
61.9	1
62.8	1
63.45	1
63.9	1
65.12214	32
67.0847	142
68.1	1
69.08293	19
70	1
70.4	1
71.22083	3
73.8	1
74.2	1
74.5	1
74.7	1
77.06648	766
79.03715	237
81.12573	116
82.88334	2
83.12174	3
84	1
84.4	1
84.7	1
85	1
85.2	1
85.6	1
86.4	1
86.8	1
87.9	1
88.7	1
91.06301	999
93.10764	272
95.0507	65
97.15978	10
99.45	1
100.7	1
100.9	1
103.1039	99
105.0758	236
105.9	2
107.0469	151
109.1484	38
109.9	1
110.2	1
110.4	1
110.75	1
111	1
112.9	1
115.0898	134
117.1056	125
119.1009	285
121.1006	817
122.9833	3
124.4	1
124.9	1
125.2	1
125.5	1
126.0454	2
128.0958	152
129.0875	127
130.1606	53
132.1259	257
133.8	1
134.1	1
134.3	1
135.1386	10
136.2	1
137.2	1
138.4	1
139.0636	2
139.84	2
141.1431	41
142.0881	13
143.1291	29
145.0887	102
147.1048	251
149.1	1
149.9	1
150.2	1
150.9	2
151.293	10
152.1915	15
153.1503	40
154.1539	16
155.106	32
158.1012	173
159.8	1
160.0833	1
160.5	1
161.0458	5
162.3	1
162.5	1
162.8	1
163.225	1
164.4	1
165.1147	17
166.1895	4
167.1508	7
168.9925	9
170.2	3
171.093	45
173.1294	28
174.2	1
174.55	1
175.1	1
175.5	1
175.95	1
176.2667	1
177.03	5
178.1697	28
179.2169	19
180.0714	2
181.1178	39
182.1536	16
183.1302	10
184.3778	2
184.9937	4
185.9	1
186.475	1
187.3	1
187.6	1
188	1
188.4	1
188.9111	2
190.2296	3
191.115	5
191.5	2
192.1	2
193.2875	4
195.1229	15
196.0635	14
197.1429	5
198.0429	2
198.7	1
199.2333	1
200	2
200.575	1
200.9	1
201.2	1
201.825	1
202.3182	1
202.92	1
203.3	1
204.1	1
204.4	1
204.8	1
205.025	1
205.3	1
205.5	1
205.7	1
205.9	1
206.2	1
206.6	1
207.0875	1
207.5	1
207.7	1
207.9	1
208.1167	1
209.3	2
210.1917	3
210.5	1
211.1696	5
211.975	1
212.3	1
212.575	1
213.1784	4
213.9333	1
214.26	2
214.85	1
215.3	1
215.5	1
217.25	1
218.1	1
218.5	1
219	1
219.25	1
219.5	1
219.7	1
220	1
220.2	1
220.4	1
220.9	1
221.6	1
221.9333	1
222.525	1
223.2	1
223.5	1
224	1
225.075	1
225.3	1
226.2054	4
227.175	2
228.08	1
228.45	1
228.7	1
229.1	1
229.45	1
232.9	1
233.1	1
234.3	1
234.6	1
234.8	1
235.1	1
235.3	1
235.5	1
236.05	1
236.3	1
236.7	1
237.2	1
237.7	1
238.4	1
238.6	1
239.0333	1
239.3	1
240	1
240.2	1
240.8	1
241.2333	1
242.3	1
242.5167	1
249.3	1
250.1	1
250.3	1
250.8	1
251	1
251.2	1
252.1	1
252.4	1
253.2	1
255.1	1
255.3	1
256.6	1
257.1	1
265.95	1
267	1
267.85	1
268.15	1
269.2	1
269.8	1
270.05	1
270.35	1
283	1
283.6	1
285.5	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 285.5
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00051; CAS 897-06-3;
Comment: PrecursorMz=285.5, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 288
37.9	1
38.9	1
39.2	1
39.9	1
40.4	1
41.13958	4
42	1
43.05809	22
44.1	1
44.4	1
44.6	1
44.9	1
45.3	1
49.9	1
50.175	1
50.7	1
51.11739	2
51.5	1
51.7	1
52.1	1
52.7	1
53.23929	2
55.07722	28
55.9	1
56.1	1
56.3	1
57.08572	1
58.2	1
58.6	1
59	1
59.2	1
59.4	1
61.3	1
63.3	1
63.6	1
64.1	1
65.06	6
67.13317	83
68.1	1
69.12653	16
69.8	1
70.26667	1
71.06905	7
73.7	1
74.15	1
74.5	1
74.7	1
74.9	1
75.16666	1
77.06178	219
79.02594	157
81.104	102
83.18596	5
83.85	1
85.27778	1
85.7	1
86.85	1
87.6	1
87.9	1
88.8	1
91.05542	477
93.08977	221
95.06278	77
95.9	1
97.08625	13
98	1
98.8	1
99.33334	1
100.3	1
100.7	1
100.95	1
101.2	1
101.6	1
101.8875	1
103.0772	38
105.0595	154
107.0401	136
109.1074	56
110.2	1
110.979	3
111.7	1
112.4	1
112.95	1
113.45	1
115.0662	46
117.0904	61
118.0706	4
119.0762	221
121.0852	999
123.0069	5
125	1
125.65	1
128.1077	66
129.1233	61
130.1105	31
132.1425	145
134.1	1
135.1396	18
136.5	1
137.025	1
137.3	1
137.9	1
138.5	1
139.1	1
139.35	1
139.9556	1
141.1174	22
143.1143	29
145.0928	121
147.1171	550
148.9733	1
149.4	1
149.6667	1
150.075	1
151.159	22
153.1213	16
155.0772	57
155.9462	2
158.1132	148
159.0958	66
160.4	1
161.0957	15
162.225	1
163.0077	2
163.4556	1
163.9	1
165.1728	8
166.2174	2
167.2012	7
168.2214	5
169.0289	14
171.08	96
173.1275	96
174.7	1
175.0667	1
175.3357	1
175.9	1
176.1	1
176.3	1
176.7	1
177.0437	1
178.2414	14
179.2308	9
180.0571	1
181.0986	23
182.185	15
183.0451	13
183.8773	2
184.1	2
184.88	3
185.2609	7
186	1
186.4	1
187	1
187.3	1
187.5	1
188.05	1
188.4	1
189	1
189.7	1
189.9	1
190.4	1
191.1071	3
192.1939	3
193.1824	9
194.2	1
195.1074	18
196.1008	22
197.2	14
198.1375	2
198.5786	1
199.1461	3
200.27	2
200.9125	1
201.3428	1
202.0667	1
202.7	1
203.075	1
203.35	1
203.9	1
204.1	1
204.4	1
204.65	1
204.9875	1
205.5	1
206	1
206.5667	1
207.1214	1
207.5	1
207.96	2
209.0855	6
210.1828	9
211.1697	16
212.145	2
212.5278	1
214.2	1
214.45	1
215.2	1
215.4	1
216.9	1
217.2	1
217.6	1
218.15	1
218.5	1
218.9	1
219.225	1
219.8	1
220.3	1
220.6	1
221.3	1
221.7	1
222.275	1
222.5	1
223.2	1
224	1
224.2	1
224.7	1
225.21	5
226.06	1
226.35	1
227.1563	1
228.175	1
228.5167	1
229.1	1
229.425	1
230.9	1
232.1	1
233.1	1
234.2	1
235.3	1
235.5	1
236.1	1
237.2778	3
237.9714	1
238.4	1
239.4	1
239.825	1
240.1	1
240.5	1
240.7	1
241.4364	2
241.8	1
242.4167	2
243.3	1
244.6	1
247.2	1
247.4	1
249.1	1
249.35	1
249.6	1
250.1	1
250.3	1
251.1	1
251.45	1
252	1
252.3	1
252.5	1
252.8	1
253.5	1
253.8	1
254.1	1
254.7	1
255.1	1
255.55	1
255.9	1
256.35	1
256.6	1
256.8	1
257.075	1
257.5	1
266.1	1
266.5	1
266.7	1
267.1	1
267.3	1
267.55	1
268.875	1
269.2	1
269.6	1
269.9	1
270.2	1
282.6	1
283.3	1
284.1	1
284.4	1
284.8	1
285.1286	1
285.65	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 285.5
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00052; CAS 897-06-3;
Comment: PrecursorMz=285.5, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 265
40.1	1
40.4	1
41	1
41.4	1
43	6
44.5	1
44.7	1
44.93333	1
45.3	1
50.9	1
51.3	1
51.7	1
52.2	1
52.4	1
52.6	1
52.875	1
53.525	1
53.8	1
54	1
55.3	2
55.8	1
56	1
56.2	1
56.9	1
57.5	1
58.45	1
58.9	1
59.1	1
59.3	1
64.1	1
64.5	1
65.12143	2
67.09393	34
69.0625	7
71.125	6
71.7	1
72.2	1
72.8	1
74.6	1
75.41667	1
77.03254	36
79.03267	73
81.08506	52
82	1
82.35	1
82.9907	5
83.75	1
85.15769	2
85.7	1
86.75	1
88.35	1
89.35	1
91.06169	118
93.1	105
95.07133	54
97.0539	9
98.2	1
99.03636	1
99.4	1
100.9	1
101.2	1
101.6	1
102.0375	1
103.1208	6
105.0494	72
107.0381	150
109.1118	61
111.0371	2
111.9	1
113.4	1
113.7	1
114	1
115.0593	10
117.1177	26
119.0907	94
121.0777	999
123	4
124	1
124.9	1
125.3375	1
125.8	1
126	1
127.1	1
128.1063	15
129.095	20
132.1358	40
133.1138	26
135.0871	36
135.9	1
136.25	1
136.75	1
137.05	1
138.4	1
138.8	1
139.1	1
139.3	1
139.9	1
140.3	1
141.1336	8
143.0787	14
145.0974	102
147.1219	800
149.1328	4
149.7	1
151.1323	41
152.26	1
153.1044	5
154.2	1
155.0647	30
158.0898	62
159.1286	80
160.0679	3
161.1037	27
161.95	1
162.25	1
163.1	2
163.9	1
164.3	1
165.1532	4
166.2	1
167.1302	5
168.1724	2
169.2067	7
171.077	169
173.141	240
174.2	1
175.0711	5
175.9	1
176.1	1
176.4	1
177.2833	1
178.1519	3
179.1886	9
180.3667	1
181.1106	10
182.16	5
183.1907	10
183.86	1
185.1443	22
186.4187	1
187.1868	3
188.3	1
189.1032	8
190.475	1
191.0045	1
192.05	1
193.2333	6
194.2133	1
194.9275	2
195.3881	4
196.0811	17
197.1896	23
198.2122	5
199.1592	9
199.9125	1
200.3375	1
201.0783	3
202.2	1
202.9	1
203.24	1
203.9	1
204.3	1
204.5	1
204.8	1
205.28	1
205.9	1
206.1333	1
207.13	4
207.8	1
208.2667	1
209.1469	6
210.1829	11
211.1706	57
212.1671	9
212.95	1
213.2809	1
213.7	1
214.1714	1
214.8	1
215.3154	1
216.25	1
217.05	1
217.5	1
217.8	1
218.2	1
218.8	1
219.2	1
219.5	1
219.9	1
220.1	1
220.4	1
220.8	1
221	1
221.3	1
221.5667	1
222	1
222.2	1
223.1322	4
224.2458	3
225.1933	15
226.275	2
227.1531	6
228	1
228.2	1
228.975	1
231.1	1
231.9	1
232.1	1
232.3	1
233.3	1
233.8	1
234.3	1
235.15	1
235.5	1
236	1
236.35	1
237.2267	2
237.9	1
238.3148	2
239.2637	6
240.1	1
240.4	1
241.2444	1
241.9	1
242.4	1
242.8	1
243	1
243.4	1
243.8	1
247.3	1
248.95	1
249.2167	1
250.1	1
250.6	1
251.225	1
251.6	1
251.8	1
252.1353	2
253.1	1
253.4	1
253.6	1
254.2	1
255.1	1
255.9	1
256.2375	1
257	1
257.9	1
258.25	1
258.6	1
265	1
265.4	1
265.65	1
266	1
267.2258	15
268.8	1
269.05	1
269.3	1
270.1574	3
279.2	1
283.25	1
283.75	1
284.1	1
284.8	1
285.2031	4
318.2	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 285.5
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00053; CAS 897-06-3;
Comment: PrecursorMz=285.5, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 262
38.3	1
39.1	1
41.1	1
41.5	1
42.4	1
43.04375	2
44.8	1
45.3	1
50.5	1
50.8	1
51.2	1
52.1	1
53.8	1
54.25	1
54.93333	1
55.23182	1
55.85	1
56.3	1
56.65	1
56.9	1
57.33	1
58.95	1
59.3	1
62.1	1
64.5	1
64.725	1
65.7	1
65.9	1
67.05595	9
67.9	1
68.26667	1
68.6	1
68.956	1
69.2	1
69.7	1
69.9	1
70.4	1
70.92692	1
71.4	1
72.2	1
74.9	1
75.3	1
75.7	1
77.01899	9
79.03482	19
81.0959	40
82.1	1
82.3	1
83.11458	3
84	1
84.4	1
85.17059	2
86.4	1
87.2	1
88.7	1
89.35	1
89.6	1
89.8	1
91.02989	29
93.08085	50
95.05138	45
96	1
96.4	1
97.11046	8
98.13333	1
98.5	1
99.06923	1
99.4	1
100.3	1
101.6	1
101.8	1
103.0545	2
103.6	1
105.0691	28
107.0435	154
109.0991	46
111.0641	6
112.3	1
113.7	1
114.1	1
114.3	1
114.55	1
115.0444	2
115.7	1
116.125	1
116.4	1
117.0471	8
119.1397	38
121.0725	999
122.2	1
123.0417	6
123.9	1
125.1	4
126.5	1
126.7	1
127.2333	1
127.6583	1
128.0571	2
129.2583	2
130.1667	1
131.1539	8
133.1516	52
135.0885	56
136.1	1
136.3	1
137.0546	1
137.6	1
138.7	1
138.925	1
139.3	1
139.5	1
140.6	1
141	1
141.3	1
141.8	1
142.175	1
143.1878	4
144.013	2
145.0972	53
147.1064	940
149.1402	5
151.1312	90
152.4	1
152.9	1
153.2143	1
155.1523	5
155.7	1
159.1055	119
161.1114	28
163.1219	8
164.4	1
165.1254	3
166	1
166.2	1
166.4	1
167.025	1
167.9	1
169.1676	4
171.0661	238
173.1342	348
175.091	10
175.8	1
176.1	1
176.3	1
176.5	1
177.2119	9
178	1
178.375	1
179.2437	2
180	1
180.8222	1
181.1071	1
181.4	1
183.1207	3
184.2	1
185.1476	30
186.5	1
187.1462	14
189.1352	18
190.65	1
191.175	1
191.5	1
192.12	1
193.1226	5
194.15	1
196.1604	6
197.1617	30
199.1578	13
199.95	1
201.1314	4
202.5	1
202.9	1
203.225	1
204.75	1
205.1	1
205.9	1
206.2	1
207.1294	2
207.8	1
208.1	1
209.1267	2
211.1606	92
212.9	1
213.1556	2
214	1
214.4	1
215.1527	6
216.1	1
216.3	1
217.06	1
217.4	1
217.6	1
218.8	1
219.025	1
219.3	1
219.5	1
220.05	1
220.425	1
221.1	1
221.3167	1
222.2	1
223.2261	2
225.2234	37
226.2864	3
227.2147	18
228.1	1
229.0207	2
230.4	1
231.2	1
232.4	1
233.8	1
234.1	1
234.4667	1
235.1	1
235.5	1
235.7	1
236.8	1
237.15	1
237.4	1
238.1348	1
239.3139	12
239.95	1
240.5	1
241	1
241.325	1
241.6	1
242.112	1
243.3042	3
245.2	1
246.9	1
247.3	1
247.6	1
248.25	1
249.1	1
249.425	1
250.15	1
250.4	1
251.2	1
252.0625	3
253	1
253.2	1
253.4	1
253.65	1
255.1	1
255.5	1
255.85	1
256.2	1
257.269	3
258	1
258.6	1
264	1
265.3	1
267.2547	194
269.5	1
270.1273	2
282.8	1
283	1
283.4	1
283.9	1
284.1	1
285.2335	60
286.65	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 285.5
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00054; CAS 897-06-3;
Comment: PrecursorMz=285.5, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 272
41.1	1
42.2	1
42.875	1
43.5	1
53.1	1
54.4	1
54.7	1
54.9	1
55.3	1
57.3	1
63.2	1
65.3	1
66	1
66.2	1
66.9	1
67.1	1
67.4	1
68.65	1
69.1	1
69.5	1
71.2125	1
71.6	1
74.6	1
76.3	1
77.2	1
77.8	1
78.1	1
78.73125	1
79.2	2
79.86667	1
81.08678	15
82.94286	1
83.36	1
84	1
85.17666	2
89.4	1
90.1	1
90.425	1
90.93	2
92.06667	1
93.0873	16
93.8	1
94	1
95.03591	14
96.1	1
96.8	1
97.05833	1
98	1
98.2	1
98.82105	1
99.13182	1
100.8	1
102.575	1
102.95	1
103.2	1
103.45	1
103.7	1
103.9	1
104.2	1
104.8639	2
106.1	1
107.0385	90
109.0601	20
109.9	1
110.1	1
111.0454	7
113.15	1
113.4	1
114	1
114.8	1
115.1	1
115.4	1
115.6	1
116	1
116.45	1
117.0917	1
118	1
121.0577	640
122.3	1
122.9108	2
123.95	1
124.2	1
124.8778	2
125.3143	1
125.7	1
126	1
126.7	1
126.9	1
127.225	1
127.5	1
127.7	1
128.2	1
128.45	1
128.9	1
129.2	1
129.575	1
130.01	1
131.086	3
133.1682	31
135.0702	45
135.9	1
136.15	1
137	1
138.4	1
138.9625	1
139.3	1
139.6	1
140.7	1
140.9	1
141.1	1
141.6	1
141.9	1
142.3	1
143.175	1
143.425	1
143.7333	1
145.1966	29
147.1125	993
148.4	1
149.17	5
151.1389	169
152	1
152.8	1
153.2	1
153.8	1
154.4	1
155.2	1
155.6	1
156.2	1
157	1
157.3143	2
159.1095	74
161.1536	17
161.95	1
163.1485	4
163.9	1
164.1	1
164.3	1
165.1554	7
166.1	1
166.45	1
166.8	1
167	1
167.3	1
167.65	1
168	1
168.82	1
169.1	1
169.3	1
169.62	1
170	1
171.0453	233
173.1377	295
173.9	1
175.1296	7
177.1893	10
178.3	1
178.8	1
179	1
179.25	1
179.6	1
180	1
180.3	1
180.85	1
181.2	1
182	1
182.6	1
183.1579	1
185.0894	17
186.3	1
187.1481	13
188	1
188.3	1
189.099	26
190.3	1
190.6	1
190.8	1
191	1
192.5	1
192.9778	1
194.1	1
194.3	1
195	1
195.4	1
195.9625	1
196.2125	1
197.1493	13
198	1
198.425	1
199.1679	7
199.85	1
200.1	1
201.0625	3
201.4286	2
203.0286	2
203.5	1
204.2	1
204.9	1
205.25	1
206.9429	1
207.4364	1
208	1
208.2	1
208.65	1
209.2545	1
211.1559	73
212.0562	1
212.9281	2
213.3333	1
213.9	1
214.375	1
215.2133	14
215.9	1
216.2	1
217	1
217.2167	1
219.2	1
219.6	1
219.9	1
220.4	1
220.75	1
221	1
222.9	1
223.15	1
223.5	1
225.2317	24
227.274	15
228.1	1
229.1731	2
230.9	1
234.6	1
235.2	1
236.7	1
237.1	1
237.35	1
237.8167	1
239.2269	13
240.4	1
241.18	2
242.16	1
243.295	1
243.5	1
246.4	1
247	1
249.4	2
252.0083	1
253.075	1
253.5	1
254.8	1
255.1	1
255.9	1
256.2	1
256.5	1
257.1941	2
261.4	1
262.7	1
262.9	1
264.7	1
265.08	1
267.2366	939
268.5	1
269.2	1
270.0591	1
280.1	1
280.9	1
282.1	1
282.8	1
283.2	1
285.2558	999
286.8	1
287.1	1
393.1	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 285.5
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00055; CAS 897-06-3;
Comment: PrecursorMz=285.5, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 215
71	1
78.9	1
79.15	1
80.7	1
81.1	1
81.5	1
83.1	1
85	1
85.2	1
85.5	1
91	1
91.5	1
93.075	1
93.5	1
94.74	1
95.13333	1
95.6	1
96.9	1
97.2	1
99	1
99.2	1
105	1
105.2	1
105.65	1
106.9924	2
108.2	1
108.4	1
109.1353	1
110.8333	1
111.34	1
111.7	1
114.1	1
115.4	1
119	1
119.9	1
120.1	1
121.0734	16
121.8	1
122.1	1
122.8	1
123	1
123.5	1
124.975	1
125.2	1
125.4	1
125.6	1
127.85	1
129.1	1
130.1	1
130.7	1
131.1	1
131.6	1
132.2	1
132.4	1
133.0068	1
133.8	1
134.9823	2
136.4	1
136.7	1
137.3	1
138.8	1
139	1
139.3	1
143.2	1
144.25	1
144.5	1
144.7	1
144.9	1
147.1178	63
148.2	1
148.5	1
149.1	1
149.425	1
150.2	1
151.1338	9
151.8	1
152	1
154.7	1
154.9	1
155.2	1
156.25	1
156.75	1
157.1	1
157.3	1
158.05	1
159.0453	4
159.9	1
160.2	1
160.5	1
160.8	1
161.0125	1
161.3	1
162.4	1
162.65	1
163.1	1
163.45	1
164	1
164.3	1
164.8286	1
165.18	1
165.6	1
169.2	1
169.45	1
170.2	1
171.0752	12
172.2	1
173.1301	15
174.4	1
175.0286	1
176.9	1
177.19	1
179.1	1
180.6	1
181	1
181.55	1
183.1	1
184.3	1
185.075	1
187.3	1
189.1359	2
193.2	1
196.1	1
196.45	1
197.2	1
198	1
198.65	1
198.9	1
199.1	1
199.5	1
200.15	1
201.06	1
201.55	1
202.6	1
202.925	1
203.3	1
203.6	1
206.7	1
207	1
207.2	1
208.7	1
209.7	1
209.9	1
210.1	1
210.3	1
211.1833	4
212.4	1
212.85	1
213.3	1
213.9	1
214.6	1
215.1574	1
217.2	1
217.4	1
217.6	1
219	1
219.9	1
221.15	1
223	1
223.3	1
225.2151	1
225.6	1
225.9	1
226.1	1
226.5	1
227.2492	1
227.8	1
228.1	1
228.4	1
228.975	1
229.55	1
237.1	1
237.9	1
239.2789	1
240.4	1
241.14	1
241.575	1
242	1
242.6	1
243.5	1
246.9	1
249.1	1
250.2	1
251.3	1
251.8	1
252	1
252.7	1
253.375	1
254.1	1
255.45	1
256.65	1
256.9	1
257.1333	1
257.65	1
264	1
264.6	1
265.1	1
265.9	1
267.2224	227
268.3167	1
268.6	1
269	1
269.2	1
270.15	1
271.2	1
280.2	1
280.7	1
281.7	1
282.35	1
282.7	1
283.15	1
283.45	1
285.2557	999
286.9	1
287.7	1
328.7	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 267.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00056; CAS 897-06-3;
Comment: PrecursorMz=267.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 212
37.4	1
39.06956	2
39.7	1
41.12683	29
43.06196	25
44.2	1
45.08462	1
47.4	1
49.4	1
49.7	1
51.16447	3
53.10117	12
53.92647	1
55.08991	90
56.175	1
57.01667	1
57.4	1
58.8	1
60.8	1
61	1
61.85	1
62.1	1
65.10581	87
67.10836	190
69.05318	25
70.4	1
70.9	1
71.1	1
71.3	1
71.7	1
72.2	1
73.35	1
73.74	1
74.8	1
77.0572	407
79.03591	499
81.10401	154
82.4	1
83.19167	1
84	1
84.4	1
85.2	1
86.1	1
86.7	1
86.95	1
87.225	1
91.06162	999
93.10177	144
95.04437	58
96.4	1
97.2	1
97.4	1
98.7	1
98.95	1
99.6	1
99.85	1
100.8812	1
101.2684	1
103.081	55
105.0621	242
107.0342	128
109.0598	7
110.8	1
111.1	1
111.6	1
111.85	1
112.15	1
112.425	1
115.0789	271
116.1411	74
117.0997	100
119.0806	128
121.079	108
122.7	1
123	1
123.2	1
123.55	1
123.9	1
124.2	1
124.4	1
128.0878	715
129.094	175
130.1395	88
131.1277	101
132.1359	146
134.1429	1
135.1925	3
136.4	1
136.8	1
137.05	1
137.5	1
137.98	1
139.0663	6
141.1275	143
142.1069	52
143.1198	94
144.0806	120
145.0891	115
147.1182	107
148.3	1
148.7	1
149.2333	1
152.1157	79
153.1225	108
155.0912	99
158.1112	187
159.1135	59
160.9937	2
161.4	1
161.6	1
162.05	1
165.1179	72
167.1566	36
168.1466	37
169.0928	63
171.0601	148
173.1642	30
174.1	1
175.25	1
178.1844	124
179.1603	63
181.1009	157
182.1869	51
183.1376	36
184.1355	14
185.1575	7
186.1	1
186.5	1
187.2	1
187.4167	1
189.0669	9
191.136	25
192.1839	16
193.2042	21
195.1518	82
196.1532	57
197.1649	36
199.1511	2
199.9	1
200.1	1
200.75	1
201.2	1
201.4	1
202.1329	2
203.0425	3
204.1467	3
205.123	7
207.1153	8
208.1917	14
209.1709	20
211.1802	23
213.3	1
213.5	1
214.1	1
214.95	1
215.2	1
215.5	1
215.8	1
216.3	1
217.1462	1
218.2643	1
219.2312	2
220.0333	1
220.3	1
221.1882	2
222.1641	3
223.168	8
224.3182	1
225.231	3
226	1
226.475	1
227.3	1
228.9	1
229.3	1
230.7	1
231.05	1
231.6	1
232	1
232.35	1
233.2167	1
233.8	1
234.1	1
234.6	1
235.2067	1
236.2	1
236.45	1
237.1776	4
238.1	1
238.8	1
239.3353	1
243.1	1
245.1	1
246.9	1
247.15	1
248.8	1
249	1
249.3	1
249.55	1
249.9	1
250.1	1
250.4	1
250.825	1
251.21	1
251.9	1
252.45	1
263.5	1
265.4	1
266.1	1
266.9	1
267.2	1
267.5	1
355.2	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 267.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00057; CAS 897-06-3;
Comment: PrecursorMz=267.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 215
33.5	1
38.975	1
39.5	1
39.8	1
41.12143	12
43.06065	30
44.8	1
45.28	1
49.05	1
49.3	1
51.07059	2
51.7	1
52.025	1
52.3	1
53.10854	7
54.05312	1
55.0684	81
56	1
56.275	1
57	1
57.7	1
57.9	1
58.2	1
58.7	1
60.9	1
61.8	1
62	1
62.5	1
62.8	1
63	1
65.04851	30
67.11132	252
69.07049	30
70.3	1
70.5	1
70.7	1
71.1	1
71.3	1
72.7	1
73.1	1
73.3	1
73.85	1
74.3	1
75.2	1
77.06316	253
79.03903	709
81.10694	281
82.97714	2
84.1	1
84.65	1
85	1
85.2	1
87	1
87.3	1
87.7	1
91.06158	999
93.0926	312
95.06015	168
96.4	1
97	1
97.4	1
98.1	1
98.5	1
98.8	1
99	1
99.4	1
99.9	1
100.3	1
100.9	1
103.0509	35
105.0561	317
107.0534	344
109.0992	33
109.9	1
110.7	1
111.3	1
111.8	1
112.2	1
112.4	1
112.9	1
113.28	1
115.0665	160
117.0919	124
119.0791	251
121.0773	287
122.55	1
123.0286	1
123.4	1
123.7	1
123.9	1
124.1	1
124.7	1
128.0812	712
130.1115	95
131.1324	118
132.1315	164
133.1584	16
133.9	1
135.0714	16
135.7	1
136.1	1
136.8	1
137.5	1
138.2	1
141.119	133
143.097	241
144.0772	143
145.0892	270
147.1097	501
148.5	1
148.85	1
149.34	1
149.7	1
150.2	1
152.151	48
153.1172	83
155.0871	165
158.1107	360
159.1003	255
161.1232	21
161.9	1
162.3	1
162.5	1
163.1133	1
165.1	49
167.1146	44
168.1226	38
169.1051	83
171.0754	684
173.1469	246
174.2	1
174.4	1
175.0959	2
178.1897	121
179.1417	77
181.099	155
182.1576	68
183.1666	64
185.1535	46
186.1071	1
187.0097	3
187.3591	2
188.2	1
189.17	2
191.1694	22
192.2057	22
193.1721	76
195.1691	133
196.1283	149
197.1683	113
199.1883	14
199.9	1
201.05	1
202.1	1
203.1275	2
204.0893	2
204.8536	2
205.2167	6
206.122	4
207.1589	13
208.1345	14
209.149	52
211.1662	111
212.1932	31
213.1	1
213.7	1
214.5	1
215	1
215.2	1
215.5	1
215.9	1
216.225	1
217.44	1
219.1133	3
221.15	4
222.2029	3
223.1557	25
224.2191	14
225.2112	17
226.1811	3
227.5	1
229.8	1
231.2	1
231.6	1
231.9	1
232.5	1
233.1136	1
233.8	1
234.4222	1
235.0824	3
236.08	1
237.2349	15
238.1667	1
239.15	5
241.1	1
241.3	1
243.4	1
245.6	1
245.8	1
246.6	1
247.0333	1
247.5	1
248	1
249.1	1
249.3	1
249.5	1
250.16	1
251.1705	4
252.1886	4
264.8	1
265.4	1
265.7	1
266.5	1
267.2333	2
316.8	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 267.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00058; CAS 897-06-3;
Comment: PrecursorMz=267.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 220
38.5	1
38.9	1
39.4	1
40	1
40.3	1
41.12909	3
41.8	1
43.0113	7
44.2	1
44.9	1
45.25	1
46.8	1
51.02727	1
51.5	1
51.9	1
52.4	1
53.16842	1
54.05833	1
55.05716	19
56.2	1
56.4	1
57.02778	1
57.7	1
58.7	1
59.2	1
60.95	1
61.3	1
62.8	1
63.1	1
63.3	1
63.8	1
65.09485	6
67.09892	101
69.10311	24
70.6	1
71.4	1
71.9	1
72.3	1
72.6	1
72.9	1
73.3	1
73.8	1
75.13333	1
75.4	1
77.06808	45
79.03707	358
81.1086	193
82	1
83.0712	4
83.7	1
84.6	1
84.9	1
85.4	1
85.7	1
87.4	1
87.6	1
87.8	1
88.2	1
88.5	1
91.05315	276
93.09271	249
95.05248	166
96.4	1
96.8	1
97.025	1
98.9	1
99.1	1
99.6	1
100.4	1
100.7	1
100.9	1
101.15	1
101.5	1
103.192	6
105.0579	153
107.0476	461
109.1066	72
110.3	1
110.9	1
111.125	1
112.4	1
112.85	1
113.2	1
113.5625	1
115.0605	24
117.096	49
119.0949	98
121.0772	294
123.1	1
124	1
124.5	1
125.3	1
125.9167	1
128.0835	144
129.0895	40
131.1482	45
132.1365	35
133.1133	20
135.0679	16
136.1	1
136.3	1
136.9	1
137.5	1
138.1	1
138.6	1
138.8	1
141.1243	46
143.0976	113
145.0873	186
147.1206	655
148.4	1
149.0571	1
150.2	1
151.2076	2
152.163	8
153.1143	21
155.0811	88
158.121	177
159.1098	308
161.1118	46
162.3	1
162.9	1
163.1	1
163.5	1
164.0143	1
165.0925	11
167.1508	16
168.1854	14
169.1373	38
171.0713	999
173.1406	498
175.1185	7
175.8	1
178.1834	30
179.1562	27
181.1076	45
182.1837	24
183.1538	48
185.1408	86
187.1738	13
188.7	1
189.0833	1
189.54	1
190.0722	1
190.4	1
191.1517	5
193.1689	71
195.1973	41
196.1317	99
197.1662	109
198.2224	17
199.1951	36
200.15	1
200.5	1
201.0667	1
202.1	1
202.4	1
202.7	1
203.2	1
203.5	1
203.9	1
205.1049	4
206.0253	2
207.155	13
209.1709	29
211.1618	252
212.1947	56
213.2846	2
215.25	1
215.85	1
216.5	1
216.7	1
217.24	1
217.5	1
218.0286	1
218.3	1
218.5	1
219.1051	2
221.188	6
223.2014	25
224.1699	18
225.2087	58
227.35	1
227.6	1
229.4	1
230.8	1
231.2	1
231.6	1
231.8	1
232.35	1
232.8	1
233	1
233.275	1
234.3222	1
235.161	2
235.95	1
237.2152	15
238.3478	5
239.2368	25
241.1	1
245.2	1
246	1
246.3	1
247.2643	1
248.2	1
248.5	1
249.225	1
250.2059	1
252.1836	13
253	1
263.1	1
264	1
264.4	1
264.6	1
265.3378	1
267.2371	67
268.35	1
269.2	1
277.4	1
340.4	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 267.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00059; CAS 897-06-3;
Comment: PrecursorMz=267.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 227
38.6	1
38.8	1
39.2	1
40.5	1
40.9	1
41.2	1
41.4	1
42.1	1
42.9	1
43.9	1
44.8	1
50.1	1
51	1
51.6	1
52.4	1
52.65	1
53	1
53.3	1
53.5	1
54.1	1
54.3	1
55.06636	2
55.9	1
56.6	1
57.16875	1
59	1
59.3	1
64	1
64.7	1
65.16	1
67.12026	22
68.1	1
69.08242	7
70.5	1
70.7	1
71	1
71.425	1
73.65	1
74.2	1
75	1
75.6	1
75.88334	1
77.05	6
79.02374	74
81.10212	97
83.08252	2
83.8	1
84.2	1
85.1	1
85.4	1
86.7	1
87.4	1
88.2	1
88.7	1
88.9	1
89.4	1
91.04354	43
93.09067	117
95.05694	130
96.7	1
97.1	1
98.7	1
99.1	1
99.35	1
100.3	1
101.1	1
101.5	1
102	1
102.2833	1
103.0318	1
105.0735	36
107.0443	497
109.1064	96
110.2	1
110.5	1
110.7833	1
111.2	1
111.4	1
111.6	1
112.7	1
112.9	1
114	1
114.4	1
115.0056	1
117.0744	10
119.0787	18
121.0816	201
123.1667	1
123.7	1
124.3	1
125.35	1
125.7	1
126.1	1
128.0802	13
129.0765	5
131.1198	10
132.212	4
133.121	13
135.065	20
136	1
136.2	1
136.5	1
136.7	1
137	1
137.4	1
137.6	1
138	1
138.25	1
139	1
139.3	1
139.6	1
139.825	1
140.1	1
141.0775	5
143.1083	26
145.0861	74
147.1127	513
149.0536	1
149.9	1
150.6	1
150.9	1
151.225	1
152.1357	1
153.0968	2
153.952	1
155.0781	17
159.1042	253
161.109	51
162.4	1
163.2	1
164.25	1
164.8808	1
165.1787	1
167.1232	5
171.0605	999
173.1409	603
175.1375	19
176.1	1
177.1	1
177.45	1
178.1642	5
179.1142	7
180.0917	1
181.0542	10
183.1363	13
185.1292	72
187.131	22
188	1
188.2	1
188.6	1
188.8	1
189.12	1
189.8	1
190.25	1
191.1	1
191.4714	1
193.1669	23
196.1325	27
197.1641	66
199.174	43
200.175	1
201.179	1
202	1
202.5	1
202.9	1
203.4	1
203.8	1
204	1
205.0929	1
207.1543	6
208.1039	1
209.1761	9
211.1493	287
212.1902	39
213.8	1
214.75	1
215.9	1
216.15	1
216.4	1
216.8	1
217.1	1
217.4	1
217.9	1
218.25	1
219.2229	1
221.1529	3
221.9	1
223.1291	15
225.1769	69
229	1
230.4	1
230.95	1
231.2	1
231.5	1
232	1
232.2	1
232.4	1
232.7	1
232.9	1
233.2	1
233.6	1
234.1833	1
235.1187	1
235.9833	1
237.2294	3
239.2579	37
240.45	1
246.9	1
247.5875	1
248.3	1
248.5	1
249.2548	3
250.34	1
252.2179	17
253.1	1
262.7	1
263	1
263.3	1
263.5	1
263.7	1
264	1
264.5	1
265.3031	2
267.2427	574
268.5	1
268.7	1
269.3	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 267.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00060; CAS 897-06-3;
Comment: PrecursorMz=267.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 238
42.7	1
43.2	1
53.1	1
54.9	1
55.1	1
65.4	1
66	1
66.4	1
66.8	1
67.075	1
67.35	1
68.35	1
69	1
69.35	1
69.9	1
70.2	1
71.3	1
73	1
76.7	1
77	1
77.3	1
77.5	1
77.9	1
78.3	1
79.07778	2
80.2	1
81.08151	9
82.95	1
83.3	1
83.8	1
84.7	1
85.3	1
87.2	1
89.2	1
89.6	1
89.8	1
90	1
90.4	1
90.84445	1
93.0119	7
95.03355	24
95.95	1
97.2	1
97.4	1
98.95	1
101.9	1
103	1
104.1	1
104.5	1
104.8438	1
105.1	1
105.35	1
105.9	1
107.0335	113
109.0475	14
110.3	1
110.65	1
111.2	1
112.7	1
114.4	1
114.7	1
114.9	1
115.15	1
115.9	1
116.1	1
116.45	1
117.1	1
118.5	1
118.8571	1
119.2444	1
119.825	1
120.28	1
121.0871	48
121.9	1
122.1	1
122.95	1
123.4	1
125.2	1
125.4	1
126.8	1
127.1	1
127.6	1
127.8	1
128.225	1
128.5	1
129	1
129.9	1
130.2	1
130.4	1
130.72	1
131.05	1
131.6	1
132.1	1
132.375	1
133.1586	6
135.0817	10
136.6	1
136.8	1
137.1	1
138.4	1
138.8	1
139.2	1
140.8	1
141	1
141.95	1
142.5	1
142.975	1
143.8	1
144.2	1
145.0185	4
145.9	1
147.1325	115
149.2	1
151.9	1
153.25	1
154.1	1
154.45	1
154.9833	1
155.25	1
155.5	1
155.9	1
156.9	1
157.4	1
159.103	52
159.85	1
161.0716	15
162.5	1
163.1	1
165.4	1
167.1	1
167.7	1
168	1
168.2	1
168.6	1
169.1846	1
171.0367	224
173.1174	200
174.3	1
174.7	1
175.15	4
175.9	1
177.9	1
178.7	1
179	1
179.45	1
180.1	1
181.075	1
181.35	1
182	1
182.6	1
182.9	1
183.2	1
184.8907	4
186.1	1
186.3	1
187.4955	2
189.1	1
189.325	1
191	1
191.4	1
192	1
192.4	1
192.6	1
192.9	1
193.1167	1
193.4	1
193.85	1
194.4	1
195.5	1
195.86	1
196.1	1
196.5	1
197.1693	12
198.025	1
198.3	1
199.1727	5
200.825	1
201.475	1
203.8	1
204	1
204.8	1
205.2	1
205.9	1
206.8	1
207.175	1
207.4625	1
207.8	1
208	1
208.5	1
208.9	1
209.4	1
210	1
211.1266	65
211.8	1
212.3708	2
213.15	1
213.4	1
216.6	1
218.8	1
219	1
219.5	1
219.75	1
220.6	1
220.98	1
221.325	1
221.6	1
222.35	1
222.7	1
223.4833	1
224	1
224.425	1
225.2319	9
226.5	1
226.7	1
231.1	1
231.35	1
233.75	1
234.05	1
235.1	1
235.4	1
235.9	1
237	1
237.35	1
239.2285	9
247.6	1
248.6	1
249.3	2
249.5462	2
250.1	1
250.3	1
250.625	1
251.9667	1
252.2833	1
262.6	1
264.65	1
265.4	1
267.2278	999
270.8	1

NAME: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 267.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
INCHIKEY: InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N
COLLISIONENERGY: 
FORMULA: C19H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00061; CAS 897-06-3;
Comment: PrecursorMz=267.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 144
68.8	1
79.2	1
79.5	1
80.3	1
80.5	1
80.8	1
81.1	1
81.3	1
83.05	1
90.8	1
91.1	1
92.75	1
93.4	1
94.725	1
95.05	1
95.35	1
96.1	1
102.1	1
104.7	1
105.05	1
105.45	1
106	1
106.8059	1
107.188	2
108.8125	1
109.225	1
109.5	1
111.2	1
116.8	1
118.1	1
120.05	1
120.85	1
121.2833	1
121.7	1
123.8	1
130.6	1
131.5	1
132.7	1
133.1778	1
134.2	1
135.225	1
142.8	1
143.3	1
144	1
144.8	1
145	1
145.38	1
145.9	1
147.1462	8
147.8	1
148.3	1
148.9	1
149.1	1
154.8	1
157	1
157.9	1
158.1	1
158.4	1
159.0865	4
159.9	1
161.2	1
162.2	1
167	1
168.9	1
169.2	1
169.6	1
169.8	1
171.0323	23
171.95	1
173.1532	18
175.1	1
175.3	1
178.1	1
180.75	1
181.1	1
183.05	1
185.1773	1
185.8	1
186.9625	1
187.2	1
187.5	1
188.7	1
188.9	1
190	1
192.6	1
193.5	1
195.3	1
197.2	1
197.5	1
198.3	1
198.6	1
198.8	1
199.275	1
199.7	1
206.9	1
207.3	1
209.2	1
210.1	1
210.3	1
211.3227	4
212.1	1
212.7	1
212.9	1
213.3	1
213.6	1
215.4	1
217.1	1
220.5	1
220.95	1
221.5	1
222.65	1
223.1	1
223.3	1
224.2	1
225.1026	2
225.75	1
226.2	1
230.6	1
234.5	1
235.0333	1
235.5	1
236.7	1
237	1
238.2	1
239.04	1
248.5	1
249.1571	1
249.5833	1
249.8	1
250.1	1
250.3	1
250.6	1
251.2	1
251.5	1
252	1
252.3167	1
264	1
264.2	1
264.45	1
264.8	1
265	1
267.2334	999
284.9	1
381.4	1

NAME: beta-Sitosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 397.6
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=KZJWDPNRJALLNS-GDQWMHGZSA-N
COLLISIONENERGY: 
FORMULA: C29H50O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00063; CAS 83-46-5; LIPIDBANK SST9067;
Comment: PrecursorMz=397.6, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 231
40.4	5
40.75	10
41.2	5
42.2	21
43.2	139
45.4	5
51	5
53.1	5
54	5
54.4	26
55.126	257
55.5	36
56.5	36
57.17049	314
57.8	5
58.05	10
65.2	10
65.4	5
66.1	5
67.10408	252
69.11282	402
70	10
70.6	15
71.075	62
71.41818	57
71.8	10
73	10
76.8	21
77	5
77.25	10
77.5	5
77.8	10
78	21
78.325	21
79.01558	397
79.88334	31
81.08247	999
82.2	10
83.10408	252
84.5	5
84.8	21
85.05	51
89.75	21
90	15
90.99348	237
91.9	26
93.02083	618
95.08542	989
96.1	5
96.93846	67
97.4	36
97.6	5
102.6	5
102.8	5
103.025	21
103.5	15
104.9684	587
106.1	10
106.8565	237
107.1875	247
107.9	21
109.0439	422
109.95	10
111.05	10
111.3	5
114.2	5
114.9	5
115.1	5
115.5	5
116.15	10
116.4	5
116.8	15
117	26
117.325	41
117.8	10
119.1073	561
120.2	5
121.0767	309
121.8	5
122.05	10
122.9833	31
123.2	46
124.2	5
127.6	5
128.75	10
129.05	10
129.65	31
130.9905	108
131.975	21
133.1391	237
133.7	15
134.3	15
134.98	206
135.8	5
136.8	15
137.1	5
141.6	5
141.85	10
142.3	5
142.8	10
143.4	15
143.6	10
143.8	15
144.15	10
144.75	41
145.2	36
145.8	10
146.3167	31
147.12	206
147.95	10
148.35	10
148.85	21
149.3	21
154.7	5
154.9	5
155.2	5
156.7	5
157	5
157.4	21
157.9	15
158.1	15
158.45	10
159.0667	62
159.7	5
160.2	15
160.4	10
160.9	62
161.4	36
161.6	15
162.5	10
162.9	15
163.15	10
163.4	5
167.6	5
168.8	5
169.6	10
170.3	5
170.8	10
171.2	26
171.8	5
172.6	5
172.925	21
173.6	10
174	5
174.8	26
175.1	21
175.3	15
177.5	5
181.6	5
183.1	5
183.4	5
184.6	5
184.8	5
185.2	10
185.6	5
185.9	5
186.2	5
186.6	5
187.3	21
187.6	5
188.1	5
188.4	5
189.7	5
195.4	5
198.4	10
198.6	5
199.2	15
199.5	5
199.7	5
200	5
200.4	5
201.1	10
201.5	15
202.3	5
203.7	5
213.1	5
213.9	5
214.2	5
214.8	5
215.05	10
215.35	10
215.7	5
216.2	5
218	5
220.4	5
224.9	5
227.6	5
227.9	5
229	5
229.2	10
229.6	5
230.9	10
231.6	5
233.6	5
239.2	5
241.95	10
242.2	5
243.2	5
244.1	5
244.3	5
253.8	5
254.9	5
256.2	5
257	15
257.3	5
257.7	5
258.5	5
259	5
260.5	5
266.2	5
270.1	5
271.3	5
271.7	5
276.5	5
281.3	5
283.1	10
284.35	10
287.4	5
287.7	5
293.5	5
295.9	5
297.1	5
298	5
324.3	5
326.2	5
337.4	5
338.7	5
345.6	10
354.7	5
382.4	5
397.1	10

NAME: beta-Sitosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 397.6
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=KZJWDPNRJALLNS-GDQWMHGZSA-N
COLLISIONENERGY: 
FORMULA: C29H50O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00064; CAS 83-46-5; LIPIDBANK SST9067;
Comment: PrecursorMz=397.6, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 274
40.5	5
40.7	5
41.1	5
41.3	5
42	5
43.07	52
43.3	36
45.2	5
53.9	5
54.1	5
54.91176	88
55.2	62
56	5
56.9875	167
65.4	5
65.9	10
66.2	5
67.06923	135
67.9	10
68.1	10
69.1622	427
69.8	10
70.2	16
70.4	21
70.7	47
71.24815	140
71.8	5
73.4	5
73.7	5
76.7	5
76.9	10
77.25	21
77.6	5
78	16
78.4	21
79.1	78
79.33	52
81.13508	697
82.225	21
83.152	260
84.4	10
84.95625	83
85.8	10
89.6	5
90	5
90.43333	31
90.94616	135
91.4	57
91.6	5
92.3	52
93.06829	427
93.9	10
94.1	16
95.0625	999
96.1	10
97.21818	114
98.1	5
99.2	5
101.8	5
102.85	10
103.2	10
103.45	10
103.8	16
105.0659	458
105.8	10
107.0209	572
108.9329	411
110	16
110.6	26
111.0167	31
112.3	5
114.7	5
114.9	5
116.3	5
116.6	5
117.2667	31
117.9286	36
119.0758	473
119.8333	31
120.1	21
121.1441	307
122.1	5
122.35	21
123.1375	83
124.25	10
124.5	5
125.4	5
126.1	10
127.9	5
128.2	5
128.5	5
129	16
129.2	5
129.5	5
129.7	10
130.1	5
130.3	16
130.5	5
131.15	52
131.8	10
132.9559	177
133.285	104
133.9	16
134.25	31
135.0615	406
137	47
139.5	10
141.3	5
142.9	5
143.3	21
143.7	5
144.24	26
145.0656	167
145.7	26
147.1412	531
147.75	10
148	10
148.3	5
149.0607	146
150.95	10
154.8	5
156.6	5
156.9	10
157.2	10
157.5	16
157.9	5
158.3	10
158.7364	57
159.08	52
160.3	21
161.1449	510
162.35	10
163.3	42
164.5	5
164.9	5
167.9	5
170.5	5
170.75	10
171.06	26
171.45	10
172.1	5
172.9	21
173.2429	36
173.8	10
174	5
174.3	5
174.8	21
175.2867	78
176.2	5
176.5	5
176.7	5
176.9	5
177.3	16
180.4	5
182.8	5
183.3	10
184.55	10
185	5
185.55	10
185.9	5
186.6	5
186.9	10
187.1	16
187.4	5
188.1	5
188.6	5
189.2	31
194.8	10
196.8	5
198.7	5
198.9	5
199.5	5
200.3	5
200.6	5
200.8	10
201.1	10
201.4	21
202	5
202.2	5
202.9	36
203.3	16
203.5	5
205.2	5
205.8	5
207.7	5
212.4	5
212.9	5
213.3	26
213.6	10
213.9	10
214.3	5
214.5	5
214.9	16
215.1667	31
215.4667	31
215.85	10
217.5	5
219	16
219.5	5
220.7	5
228	10
228.2	5
228.4	5
229	10
229.4	10
230.2	5
231.1	5
231.3	5
236.7	5
238.8	5
239.2	10
241.5	10
242.2	5
243	5
243.2	16
243.7	5
245.5	5
253.9	10
255.5	5
255.9	5
256.2	5
257.1	5
257.3	5
257.5	16
258.9	5
269	10
269.2	5
269.7	5
270.5	10
271	10
271.3	5
271.5	5
271.7	5
273	5
273.2	16
273.9	5
275.4	5
283	5
283.9	16
284.15	10
284.5	10
285.3	5
285.7	5
286.9	5
287.4	5
292.1	5
293.9	5
297.1	5
297.3	10
297.5	5
298.3	5
299.1	10
300.9	5
301.6	5
304	5
311.3	10
311.9	5
315.1	5
315.6	5
323.5	5
324.2	5
325.9	5
326.1	5
338.2	5
339.4	10
339.7	5
352.1	5
353.3	10
354.2	5
354.5	10
390.8	5
397.1	16
397.3	5
397.5	21

NAME: beta-Sitosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 397.6
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=KZJWDPNRJALLNS-GDQWMHGZSA-N
COLLISIONENERGY: 
FORMULA: C29H50O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00065; CAS 83-46-5; LIPIDBANK SST9067;
Comment: PrecursorMz=397.6, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 341
40.9	6
41.1	6
42.7	18
43.5	12
44.9	6
54.7	36
55.3	12
55.55	12
55.8	6
56	6
56.2	6
57.2	102
57.5	30
65.3	6
66.4	12
66.8	42
67.3	60
67.7	6
67.9	12
68.1	18
68.6	60
69.10556	217
69.9	6
70.225	24
71.13636	132
72.2	6
72.8	6
73.2	12
73.6	6
77.9	6
78.2	6
78.5	12
79	18
79.3	18
79.5	6
79.7	6
79.95	12
81.10189	638
82	12
82.4	12
83.4	90
84.875	96
85.3	90
90.05	12
90.5	6
91.175	48
92.1	12
92.3	6
92.5	30
92.87222	108
93.17143	84
93.4	72
93.75	12
95.07419	746
97.26316	114
99	12
99.3	12
103.2	6
104.15	24
104.5	30
105	259
105.8	18
106	30
106.2	18
107.2035	343
107.6	30
108.1	42
109.0986	867
109.9	6
110.15	12
110.5	6
110.9	66
111.2154	156
111.6	6
111.9	6
112.1	6
113.1	6
113.4	6
116.8	12
117.4	6
117.6	6
117.8	6
118.3	18
118.9733	361
119.6	30
119.8	36
120.1	18
121.1125	289
121.7	6
122.1	12
122.9467	361
124.1	6
124.4	6
124.7	12
124.9	30
125.15	12
125.4	6
127.8	6
128.1	6
128.8	12
129.7	12
130.5	6
131.1	18
131.4	36
131.6	6
131.85	24
132.2	24
133.1573	409
133.8	24
134.1167	36
135.0855	999
135.7	6
136	18
136.2	18
136.6	6
136.8867	90
137.4	84
137.7	6
139.3	12
142.7	6
142.9	6
143.3	6
143.7	6
144	6
144.6	36
144.9926	162
145.875	24
146.2667	72
147.1142	638
147.9	6
148.4444	54
149.0781	193
149.4	96
150.7	18
150.9	24
151.2	24
151.55	12
153.05	12
156.7	12
156.9	12
157.2	6
157.4	6
158.05	24
158.3	6
159.0643	84
159.4	36
161.028	794
161.7	24
162	6
163.0844	193
164.8	6
165.1	6
171.1	12
171.35	12
171.75	12
172.1	6
172.575	24
173	12
173.2	36
175.0517	361
176	6
176.6	6
176.975	24
177.3	36
179.5	6
179.9	12
181.2	6
181.8	18
183.6	6
184	6
184.8	6
185	6
185.5	18
185.8	12
186	6
186.3	6
186.6	6
187.2625	48
188.2	12
189.3636	66
191.2	6
191.4	12
192.2	6
193.4	6
194.3	6
197.4	6
198.9	12
199.4	12
200.3	18
201.2	90
201.5	30
201.7	18
202.6	12
203.175	193
205.2	12
207	12
207.3	12
211.3	6
212	6
212.85	12
213.2	18
213.8	12
214	6
214.5	12
214.9	54
215.85	12
216.15	12
216.8	12
217.1833	36
217.5	12
218.6	6
218.8	6
219	12
219.3	6
220.7	6
221.1	12
221.4	12
221.6	6
222.8	12
223	6
225.5	6
227.1	6
227.3	6
228.1	6
228.8	36
230.65	12
231.1	18
232.85	12
233.2	18
233.65	12
234.9	6
235.1	6
235.3	6
239.6	6
240.9	6
241.2	6
241.9	12
242.95	24
243.2538	78
243.7	24
244.3	6
245	12
245.5	18
247.4	12
249.4	6
253.1	12
254.2	12
255.4	6
255.7	12
255.9	12
256.1	12
256.4	36
257.2	42
257.55	48
258.1	18
258.4	12
258.8	12
259	6
259.4	6
261.1	6
261.5	24
262.8	6
263.2	6
265.3	6
265.7	6
266.2	6
269	12
269.4	6
269.9	6
270.8	6
271.1	6
271.4	6
271.6	12
273	12
273.3	24
273.6	6
273.9	6
275.1	36
275.45	12
275.75	12
277.1	6
279.6	6
281.3	6
283.2	18
283.5	6
284.35	12
285	6
285.3	18
285.75	12
286.15	12
286.5	6
287.6	30
292.7	6
293.5	6
294.2	12
294.6	6
296.3	12
297.2	6
298	6
298.5	18
298.9	6
299.1	12
299.3	12
299.6	24
300.2	6
300.5	6
301.1	36
303.1	6
305.6	6
308.1	6
310.2	6
313.2	12
313.4	6
314.4	6
314.9	6
315.1	6
315.3	24
315.8	18
325	6
327.7	12
336.8	6
337.6	12
338.1	6
339.1	6
339.3	12
339.6	6
340.7	6
341.1	6
341.4	18
342	12
353.2	6
354.1	12
355.3	6
379.4	6
379.7	12
380.1	12
381.8	6
382.5	12
397.5	361
398.6	6
401.2	6

NAME: beta-Sitosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 397.6
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=KZJWDPNRJALLNS-GDQWMHGZSA-N
COLLISIONENERGY: 
FORMULA: C29H50O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00066; CAS 83-46-5; LIPIDBANK SST9067;
Comment: PrecursorMz=397.6, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 304
45.05	4
54.7	6
54.9	4
55.3	2
56	2
56.5	2
56.9	6
57.1	8
57.4	8
66.4	4
66.8	4
67.125	8
67.45	4
69.34	20
70.5	8
70.9	18
71.34167	25
76.9	2
77.1	2
78.5	2
78.7	2
79	2
79.3	4
79.7	4
79.9	4
80.1	2
81.10345	118
81.8	4
82.1	2
82.93636	45
83.8	4
84.2	4
84.7	12
84.92143	29
85.3	14
89	2
90	2
90.7	4
91.1	6
93.02	20
94.2	4
95.01539	106
95.8	4
96.4	6
97.14286	57
97.9	4
98.9	6
99.3	2
99.5	4
103	2
103.4	2
104.875	33
105.3	12
106.05	4
106.5	8
107.1	27
108.4875	16
109.073	151
111.05	33
111.8	2
112.45	4
112.95	8
113.2	8
117.3	2
118.3	2
118.7	10
119.1	51
119.9	2
120.4	6
120.9842	78
121.4	20
121.9	2
122.225	8
122.8214	29
123.2458	49
125.125	16
125.4	12
127	2
127.3	2
128.9	2
129.1	2
129.5	2
130.6	2
131.1	4
131.3	4
131.5	4
132.1	2
133.1214	29
133.9	6
135.075	261
136.2	4
136.9778	55
138.8	10
139.3	4
141.3	2
144.35	8
144.8333	12
145.25	4
145.7	8
146.1	10
147.1314	247
147.8	6
148.15	8
148.8911	92
149.9	2
151.1071	29
151.525	8
153.15	4
157.5	4
158.1	4
158.7	6
159.0667	12
159.4	4
159.7	10
161.0844	315
161.8	4
162.15	4
162.5	4
163.0357	86
164	2
164.5	4
164.9	8
165.1167	12
172	4
172.5	2
172.9	2
173.15	4
173.4	2
173.65	4
174.05	8
174.5	10
175.045	82
175.95	8
176.4	2
176.9	12
177.36	20
178	2
178.3	4
178.95	4
179.34	10
182.9	2
186.3	2
186.6	2
187	16
188.35	8
189.0333	49
190.1	2
190.6	6
191	6
191.2	8
191.4	4
193.05	4
193.3	2
193.5	2
197.3	2
199.1	2
199.3	2
200.1	6
201.3032	63
202.1	2
202.3	2
203.1105	78
203.52	20
204.6	2
204.9	6
207.25	8
211.35	4
213.6	2
213.8	8
214.4	6
215.2571	57
216.1	4
216.5	2
217.0619	43
217.525	16
218.2	2
218.4	2
218.6	4
219.1	8
219.5	4
219.7	2
220.3	2
220.8	4
221.1333	12
221.7	4
223.3	2
225	2
225.4	2
227.1	2
227.6	2
227.8	2
229.3714	29
231.2	10
232.8	4
233.1	8
233.5	6
234.3	2
235	6
235.6	4
239.1	2
239.4	4
240.9	2
241.15	4
242.5	4
243.2762	86
244	2
245.1	4
245.7	2
246.8	2
247.2833	12
247.525	8
249.05	4
249.5	4
254.3	2
254.5	4
255	4
255.3	10
255.5	2
255.8333	12
256.4	6
257.2714	57
257.9	4
258.2	2
259.6	4
259.9	2
261.3087	47
262.9	4
263.1	4
269.2	2
270.4	2
270.9	2
271.3	8
271.525	8
272.7	2
273.1	2
273.3167	12
273.675	8
273.9	4
274.6	2
274.9	2
275.3	12
275.5778	18
276	2
283.2	4
284	4
284.3	2
285.1	10
285.4333	12
286.1	2
287.2357	57
288.6	4
289	2
289.4	6
289.7	4
295.2	2
297.4	2
298.2	2
299	10
299.2833	12
299.5833	12
301.05	20
301.4375	16
302.9	2
303.3	4
311.3	2
311.9	2
313.4	4
313.6	4
315	16
315.2556	37
315.5	14
316.1	2
317.2	2
318	2
324.6	2
327	2
327.2	4
327.5	8
329.1	4
329.3	2
329.5	4
337.8	2
339.5	2
340.3	2
341.2	4
341.5833	12
341.8	2
353.3	2
354.5	6
355.2	2
355.5	2
355.8	2
361.6	2
369.2	2
369.5	2
379.3	2
379.7	2
382.375	8
382.65	4
382.9	2
396.2	4
397.4025	999
398.5	4
399.4	2

NAME: beta-Sitosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 397.6
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=KZJWDPNRJALLNS-GDQWMHGZSA-N
COLLISIONENERGY: 
FORMULA: C29H50O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00067; CAS 83-46-5; LIPIDBANK SST9067;
Comment: PrecursorMz=397.6, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 271
53.7	1
55.8	1
57	1
57.2	1
65	1
68.3	1
68.9	1
69.8	1
70.8	1
71.2	2
71.4	1
79	1
79.5	1
80.2	1
80.45	1
80.98	6
81.3	1
81.6	1
82.2	1
82.6	1
82.85	1
83.5	1
84.15	1
84.7	1
85.1	1
85.3	1
85.5	1
89	1
90.9	1
94.6	2
94.9	3
95.175	2
95.5	1
96.5	1
96.9	2
97.4	1
99	1
99.4	1
100.9	1
106	1
106.6	1
107.1	2
108.76	3
109.3	6
110.55	1
111	2
111.45	2
111.7	1
112.6	1
113.1	1
113.3	1
113.5	1
117.2	1
118.2	1
118.8	1
119.05	1
121	4
121.4	2
122.15	1
122.7	1
122.9	1
123.2286	4
123.5	1
124.3	1
124.9	1
125.1	2
125.4	1
127.1	1
132.2	1
132.95	2
133.2	1
133.4	1
134.9482	15
136.86	3
137.225	2
137.8	1
138.7	3
139	1
139.3	1
139.7	1
144.3	1
144.9	1
145.3	1
146	1
146.4	2
146.8938	18
148.55	3
149.1857	8
150.05	1
150.3	1
151.075	2
151.3	2
151.6	1
152.6	1
152.8	1
153.2	1
154.6	1
156.9	1
157.4	1
158.3	1
158.7	1
159	1
159.7	1
160.1	1
160.8269	15
161.2767	24
161.9	1
162.55	1
163.1375	5
163.475	2
163.8	1
164.6	1
164.9	1
165.2333	3
165.6	1
170.6	1
172.8	2
173	2
173.4	1
174	1
174.25	1
175.07	11
175.7	2
176.7	1
177.5	1
177.9	1
179.1	1
179.5	2
181.3	1
187.25	1
188.25	1
188.7	3
189	6
189.26	11
191	1
191.2	1
191.4	2
192.5	1
193.2	1
193.5	1
199.2	1
200.2	1
200.85	5
201.34	3
202.8	4
203.1	3
204.3	1
205.1	1
205.3	1
207.3	2
207.5	1
212.6	1
212.9	2
213.5	1
214.1	1
214.5	1
214.9	5
215.4125	9
216.4	1
217	1
217.3	4
217.6	2
219	1
219.2	1
219.7	1
220.65	1
220.9	1
221.3	2
223	1
226.9	1
228.4	1
228.9833	3
229.3571	8
230.225	2
231	1
231.3	1
231.55	1
232.1	1
233	1
233.45	5
234.8	1
235	1
235.3	1
235.6	1
235.9	1
241.25	1
242.4	1
243.2762	12
245.1	2
247.1154	7
247.6	2
248.2	1
249.1	1
252.3	1
253.4	1
254.8	1
255	1
255.3	1
255.8	1
256.2	1
257.4	8
259.5	1
259.9	1
261.0833	7
261.475	5
262.9	1
263.6	1
269.4	1
269.9	1
271.05	1
271.4	2
273.25	1
273.5	2
273.7	1
274.6	1
275.5625	5
281.4	1
283.3	1
284	1
284.4	1
284.7	1
285	1
285.3	3
285.7	1
286.5	1
287.1	4
287.4583	7
289.5	2
290.9	1
298.2	1
299	1
299.3	3
299.5	2
299.8	1
300.9	1
301.2	1
301.6	4
301.9	2
303.25	1
306.6	1
313.3	2
313.6	3
313.9	1
314.9	1
315.3375	9
315.8	1
317.6	1
322.9	1
325.1	1
327.3	1
327.8	1
329.2	1
329.4	1
337.2	1
341.1	1
341.3	1
341.6	1
341.8	1
355.5	1
366.1	1
368.1	1
369.3	1
369.8	1
373.6	1
378.3	1
379.3	1
379.5	1
382.9	1
393.9	1
394.4	1
397.435	999

NAME: beta-Sitosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 397.6
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=KZJWDPNRJALLNS-GDQWMHGZSA-N
COLLISIONENERGY: 
FORMULA: C29H50O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00068; CAS 83-46-5; LIPIDBANK SST9067;
Comment: PrecursorMz=397.6, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 271
53.7	1
55.8	1
57	1
57.2	1
65	1
68.3	1
68.9	1
69.8	1
70.8	1
71.2	2
71.4	1
79	1
79.5	1
80.2	1
80.45	1
80.98	6
81.3	1
81.6	1
82.2	1
82.6	1
82.85	1
83.5	1
84.15	1
84.7	1
85.1	1
85.3	1
85.5	1
89	1
90.9	1
94.6	2
94.9	3
95.175	2
95.5	1
96.5	1
96.9	2
97.4	1
99	1
99.4	1
100.9	1
106	1
106.6	1
107.1	2
108.76	3
109.3	6
110.55	1
111	2
111.45	2
111.7	1
112.6	1
113.1	1
113.3	1
113.5	1
117.2	1
118.2	1
118.8	1
119.05	1
121	4
121.4	2
122.15	1
122.7	1
122.9	1
123.2286	4
123.5	1
124.3	1
124.9	1
125.1	2
125.4	1
127.1	1
132.2	1
132.95	2
133.2	1
133.4	1
134.9482	15
136.86	3
137.225	2
137.8	1
138.7	3
139	1
139.3	1
139.7	1
144.3	1
144.9	1
145.3	1
146	1
146.4	2
146.8938	18
148.55	3
149.1857	8
150.05	1
150.3	1
151.075	2
151.3	2
151.6	1
152.6	1
152.8	1
153.2	1
154.6	1
156.9	1
157.4	1
158.3	1
158.7	1
159	1
159.7	1
160.1	1
160.8269	15
161.2767	24
161.9	1
162.55	1
163.1375	5
163.475	2
163.8	1
164.6	1
164.9	1
165.2333	3
165.6	1
170.6	1
172.8	2
173	2
173.4	1
174	1
174.25	1
175.07	11
175.7	2
176.7	1
177.5	1
177.9	1
179.1	1
179.5	2
181.3	1
187.25	1
188.25	1
188.7	3
189	6
189.26	11
191	1
191.2	1
191.4	2
192.5	1
193.2	1
193.5	1
199.2	1
200.2	1
200.85	5
201.34	3
202.8	4
203.1	3
204.3	1
205.1	1
205.3	1
207.3	2
207.5	1
212.6	1
212.9	2
213.5	1
214.1	1
214.5	1
214.9	5
215.4125	9
216.4	1
217	1
217.3	4
217.6	2
219	1
219.2	1
219.7	1
220.65	1
220.9	1
221.3	2
223	1
226.9	1
228.4	1
228.9833	3
229.3571	8
230.225	2
231	1
231.3	1
231.55	1
232.1	1
233	1
233.45	5
234.8	1
235	1
235.3	1
235.6	1
235.9	1
241.25	1
242.4	1
243.2762	12
245.1	2
247.1154	7
247.6	2
248.2	1
249.1	1
252.3	1
253.4	1
254.8	1
255	1
255.3	1
255.8	1
256.2	1
257.4	8
259.5	1
259.9	1
261.0833	7
261.475	5
262.9	1
263.6	1
269.4	1
269.9	1
271.05	1
271.4	2
273.25	1
273.5	2
273.7	1
274.6	1
275.5625	5
281.4	1
283.3	1
284	1
284.4	1
284.7	1
285	1
285.3	3
285.7	1
286.5	1
287.1	4
287.4583	7
289.5	2
290.9	1
298.2	1
299	1
299.3	3
299.5	2
299.8	1
300.9	1
301.2	1
301.6	4
301.9	2
303.25	1
306.6	1
313.3	2
313.6	3
313.9	1
314.9	1
315.3375	9
315.8	1
317.6	1
322.9	1
325.1	1
327.3	1
327.8	1
329.2	1
329.4	1
337.2	1
341.1	1
341.3	1
341.6	1
341.8	1
355.5	1
366.1	1
368.1	1
369.3	1
369.8	1
373.6	1
378.3	1
379.3	1
379.5	1
382.9	1
393.9	1
394.4	1
397.435	999

NAME: Daidzein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00070; CAS 486-66-8;
Comment: PrecursorMz=255.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 190
31.5	1
36.5	1
37	1
37.2	1
37.5	1
39.03704	5
41.09816	4
41.8	1
43.08246	4
44	1
44.3	1
44.5	1
44.8	1
47.1	1
48.6	1
48.95	1
49.2	1
49.4	1
49.7	1
51.11039	7
53.10024	31
55.04342	53
56.125	1
56.4	1
56.65	1
56.9	1
57.3	1
58.8	1
59.1	1
59.4	1
59.6	1
60.1	1
60.8	1
61.4	1
65.07899	690
67.15375	1
69.03147	75
71.01463	2
71.9	1
72.4	1
72.85	1
75.01288	9
77.08373	110
78.03278	68
81.07206	341
82.85	1
83.2	1
83.6	1
84.3	1
85.1	1
85.4	1
85.9	1
86.45	1
89.08729	65
91.05852	999
93.06405	31
95.00364	4
96.1	1
96.9	1
97.2	1
97.6	1
97.8	1
98.1	1
98.35	1
98.6	1
98.93333	1
99.65	1
101.1019	12
103.0623	28
105.0258	101
106.0195	57
107.0093	14
109.0462	40
110.0125	1
111.2208	1
112.1667	1
115.0648	104
118.0871	32
119.0314	38
121.0155	28
121.8	1
122.1	1
123.3583	1
123.975	1
127.0982	155
128.0745	314
131.0839	59
134.0986	18
137.0278	202
139.0249	14
141.1024	62
142.0919	8
143.1181	15
144.081	20
145.0265	17
147.1021	19
148.09	1
152.089	663
153.0833	143
155.0551	32
156.0712	9
157.0987	20
158.12	1
159.1333	1
160.1059	1
160.9737	1
163.0745	14
164.2327	4
165.0802	11
166.5	1
169.0711	45
170.0647	15
171.0497	18
171.9786	1
172.3	1
172.9625	1
175.086	2
176.3	1
176.6	1
177.025	1
177.5	1
178.1	1
179.1385	5
181.0932	204
184.0866	39
185.335	1
186.1	1
187.0929	2
189.15	1
190	1
190.5	1
191	1
191.3	1
191.98	1
192.22	1
193	1
193.5	1
193.7	1
194.1	1
194.3	1
195.4842	1
197.123	81
199.1538	21
200.1426	1
201.2545	1
205.8	1
206.9	1
207.2	1
208.1302	2
209.1469	6
210.1283	4
212.1625	2
212.8833	1
213.4105	1
214.9	1
215.1	1
215.75	1
217.75	1
218.1	1
219.0575	1
220.15	1
220.7	1
221.05	1
221.4	1
222	1
222.85	1
223.25	1
223.5	1
223.9	1
224.1	1
224.3	1
225.1616	6
226.0819	4
227.1037	4
228.2	1
229.2	1
235.05	1
235.9	1
236.1417	1
237.1811	4
238.3	1
238.5	1
239.2	1
239.4	1
240.4	1
253.0804	1
253.9	1
254.2	1
254.4	1
254.9781	1

NAME: Daidzein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00071; CAS 486-66-8;
Comment: PrecursorMz=255.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 194
36.8	1
37	1
37.9	1
38.6	1
38.97692	1
39.4	1
40.3	1
40.6	1
40.99	1
41.4	1
41.7	1
43.042	4
43.85	1
45.5	1
49.1	1
49.9	1
51.16667	1
52.1	1
53.07836	8
55.03364	50
55.9	1
56.2	1
56.775	1
57.2	1
58.9	1
59.1	1
59.3	1
59.7	1
60.6	1
61.4	1
61.7	1
63.22222	3
65.06766	255
66.3	1
66.93333	1
69.03244	59
71.01667	3
71.7	1
71.9	1
72.8	1
73	1
73.73334	1
75.01522	2
75.5	1
77.0669	52
78.0309	25
81.05978	186
82.8	1
83.5	1
84.1	1
84.8	1
85	1
85.6	1
85.9	1
86.2	1
86.5	1
87.66923	1
89.0948	46
91.05229	999
93.02951	44
94.4	1
94.9781	5
96.12857	1
96.4	1
97.1	1
98.85	1
99.3	1
100.0667	1
101.0585	4
103.0774	19
104.9967	77
105.9898	60
107.0163	14
109.0259	43
110.0375	1
110.88	1
111.2	1
111.4	1
111.9	1
112.3	1
112.65	1
115.0609	65
116.131	6
119.0395	97
121.0183	54
122.5	1
123.0353	1
123.7	1
123.9	1
124.1	1
125	1
125.2	1
128.0722	299
129.0646	79
131.0994	100
133.0702	25
134.0791	51
137.0227	509
139.1093	5
141.1117	47
143.078	44
145.0272	43
147.0515	24
148.2	1
149.0109	26
152.0954	547
153.079	352
155.057	26
157.0927	69
158.0809	2
159.1087	4
159.9778	1
160.4	1
160.7875	1
161.2389	1
162.2	1
163.0585	8
165.117	15
166.0182	1
168.1243	6
169.046	48
171.0577	81
172.1	1
172.7	1
173.2167	1
174.1	1
175.0484	13
175.9	1
176.3	1
176.9	1
177.4	1
178.29	1
181.0861	567
184.091	105
186.2	1
187.0829	6
188.5667	1
188.9375	1
189.9	1
190.25	1
190.6	1
191.1429	1
192.0133	1
192.7778	1
193.3667	1
194.0429	1
197.1099	115
199.115	236
201	1
205.6	1
206.2	1
206.7	1
207	1
208.1833	3
209.0842	37
210.105	17
210.9862	4
212.1135	10
213.1117	3
213.95	1
214.65	1
215.1	1
215.4	1
218.4	1
219.0181	3
219.8	1
220.8	1
221	1
221.2	1
221.4	1
222.4	1
222.9	1
223.2	1
223.4	1
223.65	1
223.9417	1
224.375	1
225.1755	12
226.1665	17
227.1453	69
228.2	1
230	1
232.1	1
234.8	1
237.157	47
238.1	1
238.6	1
238.85	1
239.65	1
239.9	1
240.3	1
253.1095	2
255.1596	58
256.5	1

NAME: Daidzein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00072; CAS 486-66-8;
Comment: PrecursorMz=255.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 218
36.9	1
38.1	1
38.9	1
39.2	1
39.7	1
40.1	1
40.8	1
41.025	1
41.6	1
41.8	1
43.12885	1
44.4	1
49.5	1
49.8	1
50.1	1
51.16111	1
51.6	1
51.9	1
53.14762	2
55.05065	24
56.4	1
56.7	1
57	1
57.3	1
59	1
60.6	1
60.8	1
61.1	1
62.1	1
63.02917	1
65.08012	46
66.5	1
66.72	1
67.21111	1
69.04277	36
69.91667	1
70.28333	1
71.02361	1
72.3	1
73.3	1
73.83334	1
74.24	1
74.5	1
74.84167	1
75.16	1
75.7	1
77.06608	13
78.99054	1
79.40556	1
81.05726	44
82.3	1
83.15555	1
83.7	1
84	1
84.3	1
84.6	1
84.8	1
85.05	1
85.4	1
85.95	1
86.5	1
86.9	1
87.2	1
87.4	1
89.08187	22
91.04904	461
93.07003	27
94.98247	3
96.025	1
96.925	1
97.2	1
97.8	1
98	1
98.2	1
98.7	1
98.95	1
99.35	1
99.6	1
100.3	1
101.0591	1
101.6	1
101.8	1
103.0348	4
105.0241	50
106.0219	20
106.9797	9
109.0498	24
111.0421	1
111.8	1
112.1	1
112.35	1
112.6	1
112.9818	1
113.3	1
115.0456	29
119.0313	129
121.0204	57
123.1	1
123.6	1
124.2	1
124.45	1
128.0778	176
129.0725	113
131.0936	82
133.0526	58
134.0969	45
137.0097	763
139.1287	2
141.1308	33
143.0844	70
145.0154	113
147.0737	11
149.0255	70
152.1015	238
153.0875	385
155.0468	21
157.0958	126
159.0328	6
159.8687	1
161.0233	1
161.8	1
163.1435	3
165.0787	27
166.0461	1
167.1557	2
169.0609	33
171.0513	167
172.8539	1
173.725	1
175.0364	17
175.9	1
176.25	1
176.55	1
177.2571	1
177.8	1
181.0876	709
182.1049	50
184.0914	93
185.0766	22
187.0815	8
187.8	1
188.2	1
188.9449	1
189.3148	1
190.4	1
190.7154	1
191.2148	1
192.1	1
193.0353	1
194	1
194.4	1
197.1118	94
199.1132	912
201.0941	1
202.6	1
204.2	1
205.7	1
205.9	1
206.1	1
206.6	1
206.9	1
207.3625	1
209.0989	85
210.151	33
211.0707	25
212.0721	22
213.1026	7
214.1	1
214.9	1
215.1667	1
215.5	1
215.9	1
217	1
219.1147	4
219.96	1
220.44	1
220.8	1
221.25	1
221.9	1
223	1
223.2	1
223.9375	1
224.2563	1
227.1397	373
228.95	1
229.45	1
231.6	1
232.5	1
233.8	1
234	1
234.2	1
234.4	1
234.6	1
234.9	1
235.1	1
235.3	1
237.1082	221
239.075	1
239.4	1
240.1071	1
241.1	1
244.4	1
245.8	1
247.8	1
248.7	1
248.9	1
249.1	1
249.6	1
249.8	1
250.4	1
250.7	1
250.9	1
251.2	1
251.45	1
251.8	1
252.36	1
255.1488	999
257.05	1

NAME: Daidzein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: 0.820917
IONMODE: Positive
Links: MassBank FFF00073; CAS 486-66-8;
Comment: PrecursorMz=255.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 246
36.9	1
37.2	1
38.5	1
38.85	1
39.32	1
41	1
41.9	1
42.3	1
42.5	1
42.7	1
42.9	1
44.8	1
48.8	1
49.6	1
50.1	1
50.9625	1
52.15	1
52.525	1
52.9	1
53.28	1
53.75	1
55.05082	1
57.15	1
61.4	1
61.7	1
62.2	1
62.68333	1
63.2125	1
63.6	1
65.04309	1
66	1
66.35	1
66.9	1
67.3	1
67.6	1
67.8	1
69.05145	1
70	1
70.84286	1
71.2	1
71.6	1
72.2	1
73	1
73.65	1
73.9	1
74.2	1
75.08	1
75.6	1
75.9	1
76.2	1
77.06744	1
77.95	1
79.06923	1
81.02819	1
81.85	1
82.1	1
82.3	1
82.8	1
83.1	1
83.4	1
84.1	1
84.3	1
84.6	1
84.9	1
85.4	1
86	1
86.7	1
86.9	1
87.9	1
88.91263	1
89.3434	1
91.03494	13
93.04215	1
93.8	1
94	1
95.02	1
95.75	1
96.2	1
96.6	1
97	1
97.5	1
98	1
98.6	1
99.05	1
99.3	1
100.1	1
100.7	1
101	1
101.7	1
102.175	1
102.4	1
102.9333	1
103.3125	1
104.9841	2
107.1033	1
107.9	1
109.0401	1
109.7	1
110.3	1
110.6	1
110.9	1
111.3	1
112.9	1
113.3	1
113.6	1
113.8	1
115.0573	1
117.1	1
119.0127	10
120.9741	5
122	1
122.2	1
122.4	1
123.2	1
123.7	1
124.1	1
124.6	1
125.05	1
125.4	1
128.0687	6
129.0596	8
131.0853	5
133.0218	10
133.9979	2
134.7259	1
137.0101	101
138.3	1
138.5	1
139.2	1
141.1068	2
143.0965	5
145.0038	20
147.0426	1
149.019	10
150.1091	1
153.076	24
155.1195	2
157.1003	16
159.0636	1
159.9	1
160.1	1
161.0643	1
162.2	1
162.9929	1
165.0729	4
166.2667	1
167.205	1
169.1018	2
171.042	20
172.1	1
172.7667	1
173.2	1
174	1
174.2	1
175.0231	1
175.8	1
176.2	1
176.9	1
177.1	1
177.35	1
177.8333	1
179.2545	1
181.0953	61
184.0856	6
185.0822	4
186.2	1
187.1397	1
187.8	1
188	1
188.3	1
189.13	1
190.3	1
190.6	1
191.0133	1
191.4	1
191.9	1
193.1316	1
194.1778	1
195.0364	1
197.1279	7
199.112	217
201.0227	1
201.7	1
202.5	1
202.9	1
205.1	1
205.7	1
206.2	1
206.4	1
206.75	1
207.05	1
209.0978	13
210.136	3
211.0845	6
212.1094	2
213.0576	2
214.4	1
214.9	1
215.1	1
215.5	1
217.2	1
218.575	1
219.1	1
219.9667	1
220.5	1
220.8	1
221.1	1
221.3	1
221.6	1
221.9	1
222.4	1
223.1278	1
227.1378	105
228.1	1
229.1	1
229.3	1
230.3	1
232.5	1
233.1	1
233.7	1
234.8	1
235.2	1
237.1036	45
238.4	1
238.925	1
240.1351	1
243.2	1
243.7	1
245.7	1
246.75	1
247.1	1
247.4	1
248	1
248.6	1
248.8	1
249.15	1
249.5	1
249.7	1
250.2	1
250.9	1
251.1	1
251.6571	1
255.1414	999
257.1	1
268.4	1
279.5	1

NAME: Daidzein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00074; CAS 486-66-8;
Comment: PrecursorMz=255.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 261
38.7	1
38.9	1
39.1	1
39.45	1
41	1
42.5	1
42.8	1
43.35	1
49.9	1
50.6	1
51	1
51.3	1
51.5	1
52	1
52.8	1
53.175	1
53.6	1
54.82308	1
55.21	1
61.6	1
62.8	1
63.2	1
65.07054	1
66.3	1
68.1	1
68.5	1
68.93889	1
69.7	1
70.7	1
71.7	1
73.9	1
74.2	1
74.5	1
74.91	1
75.5	1
76	1
76.25	1
77.1	1
77.75	1
78.07857	1
79.85	1
81.08488	1
82.7	1
85.2	1
85.4	1
88	1
88.3	1
88.77778	1
89.23	1
91.03864	1
91.9	1
92.3	1
92.55	1
92.95625	1
93.21	1
94	1
94.3	1
94.875	1
95.1	1
96.8	1
97	1
97.2	1
98	1
100.2	1
100.8	1
101	1
101.2	1
102.1	1
102.7	1
103.075	1
103.4	1
103.7	1
105.1217	1
105.6	1
105.9571	1
106.74	1
107.4	1
107.9	1
108.1	1
108.8	1
109.1417	1
111.2	1
111.4	1
112.2	1
112.8	1
113.2	1
115.2176	1
116.05	1
116.4	1
116.9	1
119.0153	1
119.8	1
120.1286	1
121.0856	1
121.7	1
121.9	1
122.2	1
123	1
123.2	1
125.8	1
126.1	1
126.4	1
126.8	1
127	1
128.1514	1
129.0908	1
130.3	1
131.0263	1
133.0565	1
134.6	1
135.0727	1
137.0013	7
138.1	1
138.8	1
139.05	1
140	1
140.4	1
140.6643	1
141.15	1
141.8333	1
142.15	1
143.1254	1
144.1	1
145.0025	1
145.8	1
146.1	1
146.4	1
146.9688	1
148.075	1
149.0521	1
149.7	1
150.175	1
152.1473	1
153.0786	1
153.875	1
155.0435	1
155.85	1
157.0706	1
158.6	1
159.08	1
159.425	1
159.8	1
160	1
160.3	1
161.0833	1
161.7	1
162.2	1
163	1
163.3	1
163.5	1
164	1
164.4	1
165.0079	1
165.9	1
166.325	1
166.7	1
166.9667	1
167.35	1
167.7714	1
168.8806	1
171.0524	1
171.8	1
172.1	1
172.9	1
173.3	1
173.85	1
174.5	1
175.05	1
175.9	1
176.75	1
177.1	1
177.3	1
178.1	1
178.4	1
178.8	1
179.2333	1
181.0746	4
182.2052	1
183.0429	1
184.0933	1
185.1025	1
187.04	1
187.385	1
187.7	1
188.9167	1
189.275	1
190.9	1
191.2	1
191.9	1
192.25	1
193	1
193.95	1
194.35	1
194.8	1
195.1	1
195.4	1
195.6	1
195.9	1
197.1753	1
199.1058	27
201	1
201.425	1
203.1	1
205.5	1
206.7	1
207.3	1
207.7	1
208.1	1
209.1023	2
210.1566	1
211.0627	1
211.9296	1
213.1259	1
214.2	1
215.2	1
218.4	1
218.8	1
219.15	1
219.5	1
220.1	1
220.3	1
222.84	1
223.1857	1
224	1
224.4	1
225.1722	1
227.1365	17
228.9	1
233.1	1
235.1	1
235.35	1
235.825	1
237.1124	7
238.4	1
238.8	1
239.05	1
239.9	1
240.2	1
241	1
244.1	1
245.8	1
246.1	1
246.3	1
247.1	1
247.5	1
247.8	1
248.1	1
248.45	1
249.075	1
249.65	1
250	1
250.3	1
250.6	1
250.975	1
255.1394	999
257.3	1
257.8	1
264.8	1
278.5	1
279	1
282.3	1

NAME: Daidzein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00075; CAS 486-66-8;
Comment: PrecursorMz=255.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 170
38.8	1
42.7	1
53.1	1
55.15	1
63.6	1
65	1
65.4	1
68.8	1
69	1
69.4	1
77.1	1
78	1
80.8	1
81.2	1
82.9	1
90.98947	1
91.3	1
92.6	1
93	1
93.3	1
93.9	1
97	1
104.5	1
104.75	1
105.3	1
105.925	1
106.85	1
107.6	1
109.5	1
110.3	1
111.1	1
116.4	1
117.5	1
117.7	1
118	1
118.4	1
118.6667	1
119.1	1
120.3	1
120.7	1
120.95	1
125.9	1
127.6	1
128	1
128.4	1
129.075	1
129.5	1
130.4	1
131.15	1
132.2	1
132.4	1
132.7	1
132.9	1
133.1	1
133.5	1
133.85	1
134.2	1
135.6	1
136.1	1
137.0193	1
138.7	1
139.3	1
141.2	1
142.8	1
144.2	1
144.6	1
144.8	1
145.1308	1
145.4	1
148.3	1
148.6	1
148.9286	1
149.2	1
150.8	1
151	1
152.15	1
152.9364	1
153.4	1
153.6	1
154.5	1
154.95	1
155.3	1
156.15	1
156.9	1
159.25	1
164.7	1
165.075	1
167.8	1
168.25	1
168.6	1
168.9	1
169.4	1
170.2	1
171.1833	1
173.3	1
174.8	1
175.4	1
179.3	1
179.5	1
180	1
180.832	1
181.8	1
182.2	1
182.4	1
183.2	1
183.4	1
183.775	1
184.2	1
184.4	1
184.6	1
185.0692	1
187	1
187.3	1
189.1	1
192.55	1
193.1	1
194.5	1
195.1	1
195.4	1
196.3	1
196.8	1
197.1	1
197.4	1
197.9	1
198.1167	1
199.1012	2
201	1
201.35	1
208.2	1
209.0259	1
209.8	1
210.25	1
210.5	1
211.2	1
211.8	1
212.2	1
212.9	1
213.375	1
219.4	1
220.5	1
222.4	1
222.83	1
224.8333	1
225.4	1
227.1288	2
227.9	1
228.3	1
235.6	1
235.8	1
236.4	1
237.0969	1
238.3	1
239.8	1
240.35	1
243.7	1
246.6	1
247.3	1
247.85	1
248.6	1
249.075	1
249.3	1
249.6	1
249.9	1
250.2	1
250.5	1
251.0286	1
255.1355	999
257.7	1
288.6	1
299.9	1

NAME: Stigmastanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-BYKIICAPSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00077; CAS 19466-47-8; LIPIDBANK SST9087;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 216
38.8	1
39.3	1
39.9	1
41.15625	16
42.2	4
43.15839	134
44.3	3
45.10763	115
45.85	1
50.5	1
52.45	1
52.75	2
53.1	2
53.4	1
54	4
55.09147	292
56	5
57.17918	298
57.85	1
58.8	1
59	1
59.2	1
61.1	1
63.2	1
64.8	2
65.22	5
67.11143	478
69.11867	455
69.9	3
71.09333	117
71.9	2
72.2	1
74.3	1
75.9	1
76.5	1
76.9946	18
78.19166	6
78.98154	254
81.12451	991
83.15685	235
84.38334	3
85.18235	17
88.95	1
89.7	1
89.9	1
91.08782	96
93.06977	320
95.04736	999
96.89643	14
97.26458	47
98	1
98.5	1
98.96087	22
101	1
102.3	1
102.9	1
103.1	1
103.3	1
103.625	2
104.4	3
105.06	107
107.0396	332
109.1069	323
110.2	1
110.5	1
111.08	5
114.7	1
116.3	1
116.5	1
116.7	1
117.4	2
117.7	1
118.1	2
118.3125	4
119.0509	55
119.8625	4
120.15	7
121.1548	86
122.9941	50
123.8	1
124.8	2
125.2	1
128	1
128.7	1
129.1	1
129.8	1
130	1
130.4	1
130.6	1
130.8	1
131.2667	4
131.8	1
132	1
133.1194	18
133.8333	3
134.15	5
135.1393	87
136.1	1
136.4	1
136.75	2
137.1143	7
137.6	1
142.2	1
142.9	1
143.2	1
143.7	1
144.15	1
144.7	1
144.9417	6
145.4	1
145.9	1
146.1	1
147.0652	34
148.1	1
149.1047	31
150.1	1
150.3	1
150.7	1
150.9	1
151.1	2
151.4	1
151.7	1
155.8	1
156.8	1
157.1	1
157.3	1
158.9	1
159.95	2
160.425	2
161.2	7
162	1
162.2	1
163.1	9
163.35	10
165.3	1
172.1	1
172.5	1
173.1	1
173.4	1
174.15	2
174.45	1
174.975	2
175.6	1
176.2	1
176.4	1
176.8	1
177.1	1
177.3	1
177.5	1
185.1	1
185.4	1
185.9	1
186.85	2
187.15	1
187.5	1
188.3	1
188.9	2
189.275	2
189.6	1
191.25	1
192.8	1
197.1	1
199.3	1
201.45	1
202.15	1
203.2	2
204.9	1
205.3	1
205.5	1
215.075	2
215.35	1
215.6	1
215.9	1
216.3	1
217.15	1
217.4	1
217.9	1
220.5	1
227	1
228.4	1
228.9	1
229.2	1
229.4	1
230.2	1
231	1
231.3	1
232	1
232.8	1
240.95	1
242.2	1
243.3	1
243.9	1
244.3	1
245.1	1
245.4	1
253.4	1
256.6	1
257	1
257.5	1
259	1
260.2	1
261.5	1
263.6	1
270.6	1
272.6	1
273.2	1
273.45	1
277.3	1
279.4	1
283.3	1
284.9	1
287.4	1
299.1	1
299.7	1
310.9	1
384.7	1

NAME: Stigmastanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-BYKIICAPSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00078; CAS 19466-47-8; LIPIDBANK SST9087;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 274
39.1	1
40	1
40.4	1
41.3125	5
41.75	1
42	1
43.0492	54
45.12673	234
51	1
51.45	1
52.4	1
52.9	1
53.1	1
55.09574	191
57.11771	362
57.95	2
58.35	1
58.94167	7
63.1	1
64.4	1
65.2	2
65.525	1
67.11588	300
69.11162	409
70.0125	2
71.12721	131
72.1	1
72.95	1
73.3	1
76	1
76.8	3
77.1	4
77.4	3
79.00322	99
81.09629	796
82.04286	6
83.10145	240
85.1254	37
86.4	1
87.4	1
88.9	1
89.15	1
89.6	1
91.14889	39
93.08326	312
95.05954	999
96.35	6
97.11022	108
98	1
98.2	1
98.98064	45
100.4	1
100.6	1
100.9	4
101.3	2
102.8	1
103.2	1
105.0584	59
107.0309	310
109.0956	519
111.0843	26
115.1	1
117	1
117.85	1
119.0736	31
120.1	3
121.1204	202
121.8	2
123.0913	127
124	1
124.5	1
124.8	2
125.15	5
128.7	1
129.2	1
129.9	1
131	1
131.7	1
132.3	1
133.1392	30
135.1295	191
135.8	1
136.075	1
136.3	1
137.1519	30
139.3	1
141	1
142	1
142.5	1
142.9	2
143.125	1
143.45	2
144.5	1
145.075	5
145.5	1
145.8	1
146.3	2
147.1566	44
149.1578	118
150.1	1
151.4905	6
156.3	1
157.45	1
157.8	1
158.7	1
159.0714	2
159.4	1
161.1507	21
162.1	1
163.2699	47
164.05	1
164.3	1
164.775	1
165	1
165.2	1
170.7	1
171.4	1
172.1	1
172.4	1
172.6	1
172.875	1
173.125	1
174.1	1
174.3	1
175.1187	9
175.5	3
176.3	1
177.3116	20
178.05	1
179.1	1
183.4	1
184.5	1
185	1
185.3	1
186.3	1
187.1333	2
188	1
189.2295	32
191.25	3
191.5	1
193.3	1
194.2	1
197.3	1
198.2	1
198.4	1
198.9	1
199.3	1
200.9	1
201.5	1
202.15	1
202.5	1
203.195	23
204	1
204.4	1
204.7	1
205.1	1
205.575	1
206.1	1
207.3	1
214.8	1
215	1
215.2	1
215.4	1
215.6	1
215.8	1
216.3	2
217.05	3
217.5	3
218.45	1
219.2	1
219.4	1
220.6	1
220.9	1
221.3	1
221.5	1
221.8	1
222	1
223.2	1
226	1
227.2	1
228.2	1
228.9	1
229.2	1
229.6	1
229.8	1
230.1	1
230.4	1
230.6	1
231.15	2
231.4714	2
232.3	1
232.5	1
233	1
235.25	2
235.65	1
239.9	1
240.1	1
241.05	1
242.2	1
242.7	1
243.2	1
244	1
244.5	1
245.2	1
245.5	1
247	1
247.2	1
247.5	1
254.9	1
255.2	1
257.4	1
258	1
258.2	1
258.425	1
259.2	1
259.4	1
259.65	1
260.2	1
260.8	1
261.1	1
261.6	1
265.7	1
268.2	1
269.1	1
271.075	1
271.8	1
272	1
273	1
273.2	1
273.4	1
274	1
275.2	1
275.6	1
285	1
285.3	1
285.8	1
286.6	1
286.8	1
287.2	1
289	1
289.3	1
289.7	1
291.6	1
300	1
301.1	1
301.4	1
301.9	1
313.5	1
314.6	1
314.95	1
315.3	1
316.6	1
317.45	1
318	1
323.9	1
326.4	1
329.1	1
329.3	1
329.7	1
337.5	1
342.4	1
343	1
343.5	1
343.7	1
344	1
356.3	1
356.5	1
357.6	1
367.4	1
369.1	1
371.7	1
384.8	1
399.2333	2
399.8	1

NAME: Stigmastanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-BYKIICAPSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00079; CAS 19466-47-8; LIPIDBANK SST9087;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 289
38.9	1
41.26923	10
41.6	1
43.08043	17
43.7125	3
45.07947	440
51.2	1
52.8	1
53	1
53.2	1
53.93636	4
55.07552	108
57.13243	529
58	2
59.3	5
61.8	1
62.9	1
63.5	1
64.7	1
65.2	1
65.5	1
67.11695	131
69.07686	330
71.14163	176
72.2	1
72.6	1
73.1	1
73.4	1
76.6	1
77.04286	11
77.7	1
78	1
79.08144	37
79.83637	8
81.11527	737
83.0756	359
84.5	6
85.09816	82
86.35	1
87	1
88.6	1
89.025	3
89.5	1
89.75	1
90.1	1
90.3	1
90.92857	16
91.7625	3
92.075	5
93.06422	154
95.06734	999
97.1128	189
98.025	2
99.01472	87
99.9	2
100.2	2
101.1547	73
102.8	1
103.65	1
104.1	1
104.3	2
105.1299	25
105.9667	5
107.0519	262
109.1141	686
110	4
111.1094	72
112.15	1
113.1	2
113.3	1
114.8	1
115.1	1
115.5	1
116.3	1
116.65	1
116.9	1
117.15	1
117.8	1
119.1648	20
121.1111	314
123.072	302
125.0974	29
126.6	1
126.9	1
127.55	1
128.8	1
130.3	1
130.8	2
131.25	3
131.9	1
132.25	2
133.1198	34
134	3
134.2	6
135.1039	390
136.1	3
137.144	132
137.9	1
138.3	1
138.6	1
138.8	1
139.1667	2
139.6	1
140.8	1
141	1
141.6	1
142.1	1
142.887	17
144.5	1
144.7	1
144.975	2
145.2	1
145.4	1
145.8333	2
146.32	4
147.1293	71
149.1638	356
149.8	2
150.1	1
151.164	57
158.1	1
158.3	1
158.9	2
159.325	2
159.8	2
160	2
161.21	53
163.168	191
164.4	1
164.9515	12
169.3	1
169.6	1
170.3	1
170.85	1
173.05	3
173.4	2
173.9	1
174.3	2
175.1358	51
176.1	1
177.2076	110
179.255	8
181.2	1
183.25	1
184.8	1
185	1
186.15	1
187.2	2
188	1
188.3	1
189.2329	113
190.3	2
191.116	19
192.625	2
193.1778	7
195.2	1
198.2	1
198.8455	8
200.4	1
201	2
201.3	1
201.5	1
201.7	2
203.187	87
204.3	1
205.3	5
205.5	3
206.45	1
206.8	1
207.2474	7
209.05	1
209.3	1
210.1	1
213.2	1
213.4	1
214.5	1
215.2167	5
216.2105	7
217.2756	34
219.1296	10
219.8	1
220.1	1
221.2222	7
223	1
223.2	1
225	1
226.7	1
229.3	1
229.6	1
230.15	1
230.5	1
231	6
232.85	2
233.2714	8
233.7	3
234.4	1
235.0357	5
235.475	9
238.8	1
243.6	1
244.1	1
245.4333	9
246.6	1
247.0833	2
247.416	9
248.3	1
249.4375	3
257.1	1
257.3	1
257.5	1
258.2	1
258.6	1
259.4118	13
261.34	6
263	1
263.4	1
263.7	1
269.1	1
269.4	1
271.3	1
272.6	1
272.8	1
273.3429	5
274.3	1
275.1846	10
277.2	1
277.4	1
277.7	1
283.2	1
283.4	1
284.7	1
285.25	1
286.5	1
286.9	2
287.45	5
288.1	1
289.325	14
291.15	2
291.45	2
291.8	1
295.5	1
299	1
299.3	1
299.8	1
300.45	1
300.8	1
301.2077	5
301.7375	3
303.2667	5
305.6	1
311	1
313.4	1
314.975	2
315.3	2
315.8	2
317.2125	3
317.6	5
324.2	1
324.4	1
324.6	1
326.5	1
327.1	1
327.8	1
328.2	1
329	1
329.3	2
329.5	1
331	1
331.3	2
331.65	1
341.8	1
343.3	1
343.6	1
344.1	1
356.25	2
357.25	2
357.8	1
371	1
371.6	1
381.45	1
381.75	1
383.2	1
384.3	1
384.625	2
384.9	1
398.4	1
398.7	1
399.4926	81
400.4	1

NAME: Stigmastanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-BYKIICAPSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00080; CAS 19466-47-8; LIPIDBANK SST9087;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 332
40.5	1
40.7	1
41.2875	3
41.9	1
43.1	1
45.10534	348
45.9	1
46.6	1
47.4	1
51.3	1
51.6	1
53.4	1
53.7	1
53.9	1
54.1	1
55.11648	65
57.11283	252
58.5	1
59.04643	10
60.4	1
62.6	1
63.3	1
65.2	1
65.9	1
66.5	3
66.96721	23
69.07568	110
69.9	2
71.10829	72
72.1	1
73.05	1
73.3	1
76.9	2
77.6	1
78.4	1
78.85	4
79.25	7
81.12731	294
81.8	4
83.12264	276
83.9	3
84.1	1
85.09713	65
87	1
87.5	1
88.8	1
89.06667	4
89.4	1
90.5	1
91.1	1
91.325	1
92	1
93.1048	46
95.03591	549
97.15258	166
99.04409	69
99.7	2
101.0841	234
102.3	1
102.5	1
102.8	1
103.4	1
103.6	1
103.8	1
104.5	1
104.7	4
105.3	2
105.975	1
107.086	74
109.1192	441
111.0831	176
112.2	1
112.4	1
112.6	1
113	4
113.3	3
118.2	1
118.4	1
118.8125	6
119.1625	6
119.7	1
121.0791	224
121.9	4
122.1	5
123.0504	306
124	1
124.2	1
125.1457	73
125.825	1
126.4	1
126.8	1
127.1	3
127.6	1
128.8	1
129.15	1
129.5	1
130.8	1
131	1
131.2	1
132.15	1
132.5833	2
133.1261	17
133.9235	6
134.2636	8
135.1379	326
136	3
137.1351	200
138.3	1
138.8692	10
139.1	8
140.925	1
141.2	1
141.4	1
142.1	1
143.0074	70
144.5	1
144.85	1
145.475	1
146.3	1
147.1909	25
148.3435	9
149.1459	402
150	2
150.2	3
151.1993	102
151.8	1
152	1
152.6	1
153	4
153.44	4
154.7	1
155.1	1
155.35	1
157.1	1
157.7	1
158.6	1
158.95	1
159.4	1
160.275	1
161.1667	22
163.2	257
164.125	1
165.1692	80
166.6	1
167.15	1
167.5	1
167.7	1
168.1	1
168.9	2
169.2	1
169.4	1
171	1
172.6	1
172.975	3
173.75	1
174.4	1
175.1603	43
176	1
177.2577	216
178.4	1
179.2918	41
181.15	2
181.4	1
184	1
184.85	1
185.1	1
186.1	1
186.8	1
187.35	2
187.6	1
187.8	1
189.2205	185
190.2	1
191.1609	68
192.2	1
192.5	1
193.3231	29
194	1
195.3	1
196.9	1
199.1189	327
200.1	1
200.5	1
201.5	2
202.2	1
203.2454	118
204.4	2
205.1907	56
206.4	1
207.2359	33
208.9	1
213.25	1
214.8	1
215	1
215.2375	3
215.5	3
216.275	6
217.2943	105
218.3	1
218.6	1
219.3764	20
221.2411	54
223.1	1
223.6	1
224.8	2
225.3875	3
227	1
227.5	1
229	1
229.25	1
230	1
230.44	2
231.046	37
232.1	1
232.5	1
233.415	15
234.15	1
234.4	1
235.2878	79
236	1
237	1
240.9	1
241.4	1
243.5	4
243.95	1
245.3432	33
245.9	1
246.6	1
247.3122	18
247.95	1
248.8	1
249.1167	9
251.2	1
254.875	1
255.1	1
255.4	2
256.8	1
257.5	1
258	1
258.5	1
258.7	1
259.3577	55
260.6	1
261.4292	18
262.45	1
263.2786	5
265.3	1
268.4	1
269.6	1
270	1
271.6	1
271.8	1
272.3	1
273.4591	16
274.1	1
274.4	1
274.6	1
275.4157	38
277.175	1
277.575	1
277.9	1
282.9	1
283.6	1
285.3	1
285.9	1
286.3	1
287.3515	25
288.4	1
289.4042	62
291.1	1
291.3	2
291.56	2
292	1
293.1	1
293.5	1
298.3	1
299.2179	83
300.1	1
300.5	1
301.2444	27
302.6	1
303.4295	33
304.8	1
305	1
305.5	1
305.8	1
306.1	1
307.3	1
311.3	1
313.1	1
314.65	1
315.2333	16
316.4	1
316.7	1
317.3964	21
319	1
324.2	1
324.8	1
325.4	1
327.4	1
327.8	1
328.6	1
329.4611	13
331.3667	2
331.675	1
331.9	1
339.7	1
341.75	1
342.55	1
342.8	1
343.4583	18
345.6	1
355.25	1
355.9	1
356.4	1
357.3	1
357.65	1
363.3	1
370.6	1
371.1	1
371.6	1
381.3	1
381.6	1
383.9	1
384.8	1
396.7	1
396.9	1
397.5	1
397.8	1
398.2833	2
399.4905	999
400.9	1

NAME: Stigmastanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-BYKIICAPSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00081; CAS 19466-47-8; LIPIDBANK SST9087;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 307
41.1	1
42.7	1
42.9	1
43.3	1
43.75	1
45.07381	6
53	1
53.8	1
54.1	1
54.8	1
55.1	1
55.4	1
56.6	1
57.02414	4
57.4	1
58.8	1
59.1	1
61.5	1
66.5	1
66.7	1
67.08333	1
67.4	1
69.1579	1
69.9	1
70.3	1
70.5	1
71.16	1
77	1
78.6	1
79.25	1
79.6	1
79.9	1
80.3	1
81.0825	6
82.1	1
83.15366	6
84.5	1
85.075	1
85.4	1
86	1
88.7	1
89	1
89.3	1
91.1	1
91.35	1
92.4	1
92.95714	1
93.4	1
95.00121	18
95.8	1
96.1	1
97	8
97.8	1
98.3	1
99.1	2
99.975	1
100.2	1
101.1197	35
102.2	1
103.4	1
104.85	1
105.1	1
105.4	1
105.9	1
106.9357	1
107.2571	1
107.9	1
109.1033	17
111.0467	9
111.8	1
113.06	1
113.5	1
114.5	1
117.3	1
118	1
118.8	1
119.15	1
119.5	1
119.8	1
120	1
121.0659	6
122	1
123.0342	17
124.4	1
125.0558	8
126.9	1
127.2	1
129.1	1
129.3	1
129.6	1
132.3	1
132.7	1
133.3571	1
133.9	1
135.1245	21
136.1	1
136.3778	1
137.1659	15
138.1	1
139.165	3
141	1
141.8	1
142.869	3
144.7	1
144.95	1
145.3286	1
146.5	1
146.8	1
147.28	1
147.8	1
148	1
149.1835	21
150.05	1
151.2103	11
152.2	1
152.9	1
153.375	1
154.9	1
155.2	1
155.4	1
156.7	1
158.8	1
159.9	1
160.25	1
160.5	1
160.7	1
161.1773	2
161.7	1
162	1
163.1669	18
163.9	1
165.2082	16
165.8	1
167.1	1
167.5	1
168.75	1
169.25	1
170.9	1
173.3	1
174.5	1
174.7	1
175.2	3
175.7	1
175.95	1
176.25	1
177.2673	16
178.2	1
179.2158	5
180.8	1
181.2	1
181.5	1
181.7	1
183.1	1
186	1
186.95	1
187.3	1
187.8	1
188.3	1
189.2464	10
191.2193	8
192.4	1
193.1826	6
194.1	1
194.3	1
195.3	1
195.6	1
196.3	1
196.5	1
197	1
197.25	1
197.725	1
198.2875	1
199.1036	157
201.65	1
202.2	1
203.2793	4
205.1738	8
206.2	1
207.2356	5
208.45	1
209.3	1
209.5	1
211.8	1
214.8	1
215.1	1
215.3333	1
215.95	1
217.317	9
219.2	3
220.2	1
221.2872	8
224.87	1
225.26	4
227.3	1
229.1	1
229.3	1
230.3	1
230.6	1
231.1687	8
232.6	1
233.4043	3
233.85	1
234.3	1
235.3178	15
237.2	1
241.4	1
243.1346	4
244.45	1
245.3214	8
247	1
247.3555	1
247.6	1
249.15	1
254.3	1
254.6	1
254.9	1
255.3167	1
257.15	1
257.6	1
258.2	1
259.3586	8
261.2	1
261.5	2
263.5174	2
268.9	1
269.6	1
271.1	1
273.3682	3
274.6	1
274.8	1
275.3375	5
276.5	1
277.3667	1
277.675	1
279.7	1
280	1
281	1
281.3	1
285	1
285.4	1
286	1
286.3	1
286.55	1
287.2766	5
288.6	1
289.4109	8
290.3	1
291.05	1
291.3	1
291.8	1
293	1
296.5	1
297.5	1
298	1
299.2322	152
300.4	1
300.6	1
301.4456	3
302.6	1
303.3423	4
304.1	1
304.9	1
312.4	1
313.4	1
313.7	1
315.575	2
317.4714	2
317.8	1
319.4	1
325.1	1
327.7	1
329	1
329.2	1
329.4	1
331.1	1
331.6	1
331.9	1
337.1	1
341.2	1
342.4	1
343.47	1
345.3	1
346	1
355.25	1
355.5	1
355.7	1
355.9	1
357.4	1
357.6	1
367.2	1
367.65	1
370.3	1
371.6	1
371.8	1
372.1	1
381.2	1
381.75	1
382	1
384.1	1
384.6	1
396.4	1
396.6	1
397.1	1
397.6714	1
399.4596	999
400.6	1
401.25	1

NAME: Stigmastanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-BYKIICAPSA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00082; CAS 19466-47-8; LIPIDBANK SST9087;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 201
44.8	1
54.9	1
57.1	1
57.4	1
69.25	1
71.4	1
80.1	1
80.7	1
81.1	1
81.7	1
83.1	1
83.4	1
84.8	1
85.15	1
94.825	1
95.4	1
96.85	1
97.2	1
98.8	1
99.1	1
99.4	1
99.9	1
100.1	1
101.21	1
106.1	1
106.6	1
107.7	1
108.8	1
109.2	1
110.3	1
110.65	1
111.0714	1
111.5	1
120.65	1
121.05	1
121.5	1
122.5	1
122.95	1
123.2	1
123.5	1
125	1
125.325	1
127.3	1
127.5	1
128.6	1
132.6	1
133	1
134.4	1
134.8	1
135.175	1
135.9	1
136.9	1
137.475	1
138.1	1
138.4	1
138.7	1
139.025	1
139.375	1
141	1
142.7	1
143.025	1
144.9	1
145.2	1
147.6	1
148.7	1
149.2	2
150.05	1
151	1
151.2875	1
152.9	1
153.2	1
155.6	1
160.8	1
161.1	1
161.4	1
161.95	1
162.94	1
163.4	1
164.6	1
165.1	1
165.3571	1
174.7	1
174.95	1
176.3	1
177.1027	2
178.8	1
179	1
179.2	1
179.525	1
180.9	1
189.1	1
189.5	1
190.4	1
191.0182	1
191.3667	1
192.6	1
192.8	1
193	1
193.225	1
193.5	1
193.7	1
194.9	1
199.1512	9
202.8	1
203.1	1
203.33	1
205.0538	1
205.5	1
206.9	1
207.2	1
207.4	1
209.2	1
209.5	1
215.45	1
217.475	1
217.7	1
219.2	1
219.55	1
221.1	1
221.3	1
221.6	1
224.5	1
225.0083	1
231.2	1
232.9	1
233.2	1
233.4	1
235.2069	2
242.6	1
242.95	1
243.3	1
243.6	1
243.9	1
244.7	1
244.975	1
245.3167	1
247	1
247.2	1
247.5	1
249.3667	1
255	1
255.3	1
257.1	1
258.3	1
258.9	1
259.12	1
259.5	1
261	1
261.35	1
263	1
263.4	1
263.8	1
270.9	1
273.175	1
273.4	1
273.6	1
274.9	1
275.6375	1
277.25	1
277.8	1
283.2	1
287.1167	1
289.3852	2
289.9	1
296.3	1
298.2	1
299.2122	42
300.95	1
301.2	1
301.4	1
301.75	1
303.2	1
303.4	1
303.7	1
315.3	1
316.9	1
317.2	1
317.7	1
324.4	1
325.45	1
329.5	1
331	1
338.5	1
343.175	1
343.5	1
344	1
345.4	1
353.4	1
355.1	1
355.7	1
357.6	1
371.6	1
381.4	1
381.8	1
395.4	1
395.8	1
396	1
396.35	1
396.7	1
397.4	1
399.4257	999

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00084; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=271.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 237
38.7	1
39.3	1
39.87143	1
41.09377	51
43.08854	77
44.85714	1
49.8	1
50.4	1
50.8	1
51.1	1
51.86667	1
53.07026	19
55.08003	252
57.06296	8
57.6	1
58.15	1
58.5	1
58.7	1
58.95	1
59.2	1
62.3	1
62.6	1
62.9	1
63.1	1
63.73	1
65.09689	38
67.10714	346
69.10082	72
71.04701	23
72.4	1
73.4	1
73.6	1
74.025	1
74.4	1
75.1	1
77.06652	297
79.04339	642
81.0954	510
83.07517	29
84.3	1
85.31667	1
85.6	1
86.6	1
87.3	1
87.55	1
87.9	1
88.1	1
88.725	2
91.05651	999
93.10736	311
95.0273	140
97.09743	123
98.5	1
99.3	1
99.6	1
100.1	1
100.6	1
100.8	1
101	1
101.6	1
103.0776	71
105.0306	661
107.0486	83
109.0817	25
110.0333	1
110.45	1
110.8	1
111.1875	2
115.0862	169
117.0713	195
119.0617	184
120.1786	3
121.0823	11
122	1
122.8955	2
124.2	1
124.4	1
124.6	1
124.8	1
125.1	1
128.0867	346
129.0802	307
130.0995	115
131.1323	158
133.1395	51
134.2111	2
135.2133	6
135.85	1
136.1	1
136.3	1
136.675	1
137.25	1
138.1	1
138.45	1
141.1163	232
142.0981	191
143.0982	166
144.1319	46
145.08	113
147.0907	25
147.8	1
148	1
148.6	1
149	1
149.2889	2
149.6	1
150.5	1
151.1667	2
152.1264	21
153.0966	87
155.076	172
157.1446	100
157.9846	5
159.1025	35
159.9636	2
160.2455	2
161.0825	8
161.9	1
162.1	1
162.4	1
162.7	1
163.5286	1
164.1	1
164.3	1
165.1153	37
167.0916	124
169.0958	99
171.0459	40
172.1649	7
173.1431	17
174.0818	4
174.6	1
175.1417	2
175.7	1
176	1
176.4	1
177.1	1
177.4	1
179.3	4
181.1174	81
182.221	35
183.1584	44
185.1332	29
186.125	1
187.1301	18
188	1
188.8	1
189	1
189.3	1
190.45	1
191	1
191.2	1
191.4	1
191.775	1
192.1	1
192.5	1
193.3591	2
195.1886	24
196.2179	12
197.2604	30
198.1333	15
199.1626	16
200.4539	3
201.22	3
201.5	1
202.3	1
202.55	1
203	1
203.2	1
203.6	1
204.2	1
205.1	1
205.4	1
206.2	1
206.6	1
207.15	1
208.0462	1
208.4	1
208.9976	4
209.7	1
209.9	1
211.1662	8
212.1	2
213.1278	19
214.1	2
214.5429	1
214.8625	2
215.1227	2
220.3	1
220.95	1
221.2	1
222.1	1
222.36	1
223.2062	16
224	1
224.2	1
225.1333	2
226.4333	1
227.1933	12
228.32	1
228.6	1
229.2	1
235.1	1
235.5	1
235.8	1
236.1	1
236.6	1
237.3111	2
237.8	1
238.1	1
238.37	1
238.625	1
239.1572	1
240.12	1
241.3317	12
242.3	1
242.5	1
243	1
243.4	1
245.2	1
251.3	1
251.5	1
252.1	1
252.7	1
253	1
253.5	1
253.9	1
254.775	1
255.1	1
255.55	1
255.9	1
256.2	1
256.4	1
256.8	1
269.4	1
270.7	1
271.2	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00085; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=271.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 234
38.6	1
38.8	1
39.2	1
39.6	1
39.8	1
40.1	1
41.08317	26
43.07022	70
44.2	1
44.7	1
45.4	1
49.6	1
50.75	1
51.21667	2
52	1
52.3	1
53.2	3
53.7	1
53.95	4
55.08468	257
55.93333	2
56.3	1
57.32222	5
58.05	1
58.5	1
58.9	1
59.1	1
59.5	1
63.4	1
64.375	1
65.13415	21
67.10124	460
69.11121	88
70.1	1
71.04713	45
72.2	1
72.5	1
74.2	1
74.4	1
74.8	1
75.36	1
76.1	2
77.07262	168
79.04181	703
81.10913	954
83.07724	96
83.9	1
84.2	1
85.12	3
86.2	1
86.4	1
88	1
88.4	1
91.042	947
93.07614	662
95.0621	369
97.1	354
97.95	2
98.3	1
98.7	1
99.1	1
99.45	1
100.9	1
101.3	1
101.7	1
102.0333	2
102.9929	40
105.0232	999
107.0205	231
109.0946	87
110	1
110.8	2
111.0444	5
112.5	1
112.7	1
113	1
113.3	1
113.95	3
115.0691	97
117.0717	282
119.0559	362
120.2308	3
121.1519	67
122.1	1
122.3	1
123.0861	22
124.7	1
125.075	1
126.47	3
128.0851	314
129.0832	460
131.132	399
133.1286	188
134.2	2
135.0746	47
135.9	1
136.6	1
136.9125	2
137.2333	5
138.1	1
138.3	1
138.9	1
139.4875	2
141.1149	212
142.0841	239
143.1059	344
145.0516	315
147.1446	120
147.9	1
148.16	3
149.0733	8
150.9	2
151.2	2
152.1548	11
153.084	62
155.1006	285
157.1454	282
158.1207	30
159.0956	153
160.1	5
161.1107	39
162.25	1
163.1154	3
163.6	1
164.3	1
165.0667	22
166.0775	21
167.1201	106
169.0919	293
171.0729	226
172.2145	18
173.1796	57
174.2024	11
175.0923	7
176.1	1
176.7	1
177.1	1
177.3	1
177.5	1
178	2
179.3684	5
181.0725	96
182.1803	105
183.1294	113
184.15	21
185.1689	113
186.2375	4
187.2344	33
188.2833	6
189.1389	9
190.8	1
191.2	1
192	1
192.2	1
193.1	3
193.4	1
194.2359	10
195.2433	35
196.3305	31
197.1903	155
198.2308	72
199.1989	45
200.1313	4
201.0568	10
202.1	1
202.5	1
203.14	3
203.6	1
205.9	1
206.1	1
206.8	1
207.1	1
207.5	1
207.9	2
208.15	3
209.1965	30
211.2063	66
213.2245	95
215.1222	23
215.9	1
219	1
219.3	1
219.6	1
220.1	1
220.4	1
220.75	1
221.05	1
221.5	1
222.2	1
222.4	1
223.2358	56
224	3
224.4	2
225.25	8
226.4	2
226.7	1
227.2054	29
228.2	1
228.5	1
228.7	1
229	1
229.2	1
230.2	1
231.4	1
234.9	1
235.8	1
236.05	1
236.4	1
237.3083	3
238.3471	9
238.975	1
239.4286	2
240.5	1
241.2358	31
242.1	2
243.325	2
250	1
250.6	1
251.2333	2
252.1	1
252.4	1
253.3208	25
254.1	1
254.4	1
254.8	1
255.3778	5
256.0864	6
256.8	1
268.8	1
269.3	1
269.5	1
269.7	1
270.5	1
271.3867	8

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.8209
IONMODE: Positive
Links: MassBank FFF00086; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=271.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 221
39	1
39.3	1
39.975	1
40.225	1
41.1	7
43.04892	50
43.8	1
44.55	1
45	1
45.3	1
50.4	1
50.9	1
51.125	1
51.8	1
52	1
52.3	1
52.75	2
53.15333	5
53.5	1
55.05598	127
55.9	1
57.18676	12
57.6	1
57.95	1
58.5	1
58.7	1
58.9	1
59.3	1
62.4	1
62.8	1
63	1
63.2	1
63.5	1
64.5	1
65.13793	10
67.08544	331
69.11893	128
71.02803	52
72	1
72.75	1
73	1
73.3	1
73.7	1
74.9	1
75.4	1
75.7	1
77.05656	44
79.03637	489
81.08489	999
83.08393	167
84.2	1
85.00455	12
86	1
87.2	1
87.9	1
88.2	1
88.7	1
89.7	3
91.04147	524
93.08923	699
95.04632	561
97.08761	628
98.6	1
98.94	2
99.26667	1
100.4	1
100.9	1
101.2	1
101.55	1
102.25	1
102.9947	14
105.0256	806
107.0375	371
109.0835	228
110.1833	2
111.0711	18
112.4	1
112.9	1
113.2	1
114.1	1
115.0662	28
117.0505	192
119.0414	500
119.9	3
121.1075	203
123.0307	64
123.85	1
124.25	1
124.976	5
125.4	1
125.9	1
126.3	1
129.0604	346
131.1071	466
133.1059	446
135.1059	173
136	1
137.0736	29
137.8	1
138.1	1
138.3	1
138.8	1
139.2	1
139.5286	1
139.8	1
140.075	4
141.0934	122
143.0762	429
145.0949	629
147.138	412
147.9	2
149.0681	64
151.1578	12
152	1
155.0842	314
157.1162	650
159.1243	552
160.2753	15
161.1091	212
161.9	1
162.4353	3
163.125	30
164.3	1
165	3
165.9682	4
166.2	2
167.1333	34
169.1119	328
171.0915	549
173.179	188
175.1575	112
176.9583	4
177.2929	5
178.2	1
178.4	1
179.2222	3
181.1077	61
182.2021	138
183.1443	274
185.1443	349
186.1946	20
187.1647	92
189.2211	60
190.1	1
190.7	1
191.1636	2
192	1
192.2	1
192.7	1
192.9	1
193.3	1
194.4	3
195.2273	31
197.1856	488
198.2387	136
199.1605	122
201.151	36
202.0105	3
203.188	29
204.55	1
205.1667	1
205.7	1
206.9	1
207.25	1
207.55	1
208.2	2
209.1632	52
211.1635	267
213.2095	682
214.5647	6
215.204	63
215.9	1
216.2875	1
216.825	1
217.2375	1
219.8	1
220	1
220.2	1
220.55	1
220.8	1
221.1	1
221.4	1
221.925	1
223.1652	76
224.2498	38
225.2075	77
227.2649	89
228.5087	4
229.2464	27
230.025	1
230.6	1
231.8	1
234.9	1
235.3	1
235.7	1
235.9	1
236.4	1
237.2	3
238.282	88
239.03	2
240.2333	1
241.2519	71
243.232	18
249.2	1
249.4	1
251.0174	4
251.4231	5
252.3461	2
253.3068	360
254.1	1
254.35	1
255.3949	7
256.2799	101
268.9	1
269.27	2
269.65	1
269.9	1
270.45	3
271.3025	231
272.4	1
273.6	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00087; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=271.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 204
38.5	1
38.9	1
39.15	1
41	1
41.275	1
41.8	1
42.1	1
43.07895	6
45.1	1
45.3	1
52.9	1
53.3	1
53.7	1
54.1	1
55.09874	14
55.9	1
56.92857	2
57.35	1
57.8	1
58.3	1
59.05	1
59.45	1
59.8	1
62	1
64.5	1
64.7	1
65.35	1
65.65	1
67.11196	51
67.9	1
68.3	1
69.03889	22
70.41818	1
71.04667	6
72.05	1
72.6	1
73	1
75.1	1
75.4	1
75.8	1
76	1
76.53077	1
77.08064	5
77.6	1
79.02564	47
81.08358	269
83.10231	81
85.13116	12
85.85	1
86.8	1
87.2	1
88.5	1
88.7	1
89.25	1
91.0491	67
93.08933	160
95.06122	171
97.0703	286
98.16666	1
99.16154	2
99.8	1
102.15	1
102.6	1
102.8	1
103.1867	1
104.9992	158
107.0189	147
109.1049	98
110	1
111.0854	9
112.4	1
112.75	1
113	1
113.2	1
113.5	1
114	1
115.1065	4
115.9546	1
117.0647	40
119.0553	130
121.0879	126
123.0671	43
123.875	1
124.2	1
125.0574	9
126.3	1
126.8	1
127.2	1
127.4	1
128.248	9
129.0731	52
131.1099	135
133.1104	183
134.3	2
135.1138	112
136	1
137.0834	48
139.1454	2
141.1056	31
143.0825	110
145.071	278
147.117	219
149.1586	61
150.1571	1
151.1153	15
151.9	1
152.1	1
152.9542	2
153.22	1
155.0641	76
157.1429	273
159.1201	341
161.1268	189
162.1	1
163.1187	36
164.2667	1
165.08	2
165.5	1
165.8	1
167.1056	3
169.0947	65
171.0814	280
173.1727	119
175.1401	163
177.0902	17
178.4	1
179.2333	1
180.05	1
181.0909	6
183.143	126
185.1369	174
186.0824	9
187.1586	56
189.1643	95
191.2044	4
192.9	1
193.375	1
194.26	1
195.1066	5
197.184	392
199.19	49
201.1225	42
203.1708	36
204.15	1
204.6	1
205.3091	2
206	1
206.8	1
207.55	1
207.8	1
208.3	1
209.2318	15
211.1527	215
213.2045	965
215.1328	50
216.2	1
217.3692	1
217.9	1
219.5	1
220.3	1
221	1
221.5	1
221.7	1
221.9	1
222.1	1
223.1761	15
225.2009	72
226.0167	1
226.4	1
227.2165	99
228.0905	4
229.248	48
230.375	1
230.7	1
234.5	1
235	1
235.45	1
236	1
236.2	1
238.2721	53
239.2375	1
239.9	1
240.2	1
241.2716	16
242.1	1
243.3272	24
249.3	1
249.6	1
250.3	1
250.5	1
251.2738	5
253.2951	896
255.0667	1
255.3	1
256.2395	69
266.8	1
267.5	1
268.1	1
268.6	1
269.175	1
271.2905	999
272.7	1
273.4	1
278.9	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00088; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=271.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 226
39	1
40.1	1
40.4	1
41.25	1
42.4	1
42.8	1
43.03333	1
43.5	1
44	1
44.2	1
45.3	1
53.3	1
54.6	1
55.06875	1
55.6	1
56.75	1
57.2	1
59	1
64.5	1
64.9	1
65.2	1
65.7	1
67.09571	1
68	1
68.5	1
69.14167	1
69.8	1
71.06154	1
74.7	1
76.5	1
76.86667	1
77.3	1
77.5	1
77.8	1
78	1
78.5	1
79.04889	2
79.87	1
81.09404	21
82.2	1
83.09465	6
84.05	1
84.48333	1
85.07248	2
87	1
89.1	1
89.5	1
89.9	1
90.1	1
91.03269	2
93.07976	6
94.29375	1
95.04068	9
97.07852	26
97.8	1
98.225	1
98.95833	1
102.2	1
102.6	1
103	1
103.5	1
104.2	1
105.0306	8
107.0125	13
109.0685	12
111.1237	1
112.1	1
112.4	1
113	1
114.6	1
115	1
115.2	1
115.4	1
115.9	1
116.1	1
117.0876	2
117.97	1
119.0468	6
120.265	1
121.0737	16
123.0309	4
123.8	1
125.078	2
126.8	1
127.1	1
127.5	1
128.0833	1
129.0813	1
131.0971	9
132	1
133.1315	12
135.0808	13
135.8	1
137.064	7
138.1	1
138.3	1
138.7	1
138.95	1
139.3286	1
139.8	1
140.5	1
141.05	1
143.0667	6
145.0858	22
147.117	21
147.8	1
149.1115	11
150	1
151.1022	3
152.5	1
153.1	1
153.3	1
153.5	1
153.7	1
153.9	1
155.0527	4
157.1165	26
158.2	1
159.1282	34
161.1019	24
162.4	1
163.0786	6
164.2	1
165.1862	1
165.8	1
166.7	1
167.3	1
167.8667	1
168.1	1
168.4	1
169.1338	5
171.0834	35
172.2429	1
173.1635	16
175.1424	47
176	1
176.2	1
177.1853	4
179.1	1
179.4	1
179.8	1
180.1	1
180.4	1
180.775	1
181.1	1
181.3	1
183.1607	12
185.1309	16
187.193	7
189.1762	25
190.2	1
191.1667	2
193.1	1
193.3	1
193.6	1
194.1	1
194.5	1
194.9	1
195.1	1
195.3	1
197.1816	56
198.0346	1
199.1616	6
200.3214	1
201.1621	6
201.9	1
202.1	1
202.4	1
203.1859	3
204.4	1
205.2893	1
206	1
206.9	1
207.8	1
208.3	1
209.2167	1
211.1712	30
213.2099	217
215.1806	10
216.2	1
217.3	1
217.54	1
221.1	1
221.3	1
221.9	1
222.2	1
222.4	1
222.925	1
223.2	1
225.2019	10
227.2438	15
229.2107	7
230.4	1
235.1	1
235.425	1
236	1
237.54	1
238.2851	3
239.4	1
239.6	1
241.3222	1
242.5	1
243.3174	7
244.1	1
247.1	1
249.55	1
249.9	1
250.3	1
250.5	1
250.9	1
251.1536	1
253.2911	312
254.4167	1
255.0714	1
255.5	1
256.2799	6
261	1
266.1	1
267.4	1
267.8	1
269.4706	1
271.2921	999
272.7	1
273.3	1
273.5	1
279.5	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00089; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=271.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 202
55.3	1
56.6	1
63	1
69.2	1
69.6	1
77	1
78.9	1
79.2	1
80.875	1
81.1	1
81.95	1
82.9	1
83.3	1
84.92857	1
86.8	1
89.1	1
91.1	1
92.9	1
93.1	1
94.05	1
94.4	1
94.96	1
96.1	1
97.0925	1
98.6	1
98.8	1
99.3	1
99.8	1
105.0556	1
105.7	1
106.5	1
106.8818	1
107.2	1
107.8	1
108.2	1
109.2067	1
110.2	1
110.5	1
111.2333	1
112.55	1
114.7	1
116.6	1
117.125	1
118.2	1
119.05	1
119.375	1
120.425	1
121.053	1
122.4	1
122.9571	1
123.2	1
123.4	1
124.775	1
125.3	1
126.7	1
127.1	1
127.8	1
128.95	1
129.5	1
130.4	1
131.025	1
131.95	1
132.2	1
133.1909	1
134.1	1
135.0609	1
136.9889	1
137.4	1
138.7	1
138.9	1
139.16	1
141	1
141.35	1
142	1
142.4286	1
142.995	1
143.9	1
145.1175	1
145.7	1
146	1
147.1071	1
148.3	1
149.3115	1
149.9	1
150.25	1
151.1296	1
152.8	1
153.1	1
153.8	1
154.9444	1
155.24	1
156	1
157.0737	2
157.8	1
158.2	1
159.0366	2
160.1	1
161.1098	1
161.9	1
162.625	1
163.1296	1
165.3	1
167.8	1
169.1	1
169.4	1
171.0686	2
171.9	1
173.2427	1
174.1	1
175.1241	4
176.9571	1
177.3	1
177.6	1
179.2	1
179.4	1
180.85	1
182	1
182.35	1
183.1746	1
185.1295	1
186.3	1
187.1316	1
188.2	1
189.1351	4
190.9	1
191.2333	1
191.7	1
192.8	1
195.5	1
195.8	1
196.025	1
197.2031	6
198.3	1
199.0619	1
201.1929	1
201.4	1
202	1
202.5	1
203.4	1
205.0467	1
208.9	1
209.35	1
209.6	1
209.9	1
210.15	1
211.1367	3
213.209	35
214.1	1
214.4	1
215.1333	1
215.8	1
216.15	1
216.4	1
217.2333	1
220.6	1
223.15	1
223.7	1
224.0833	1
225.163	1
226.1	1
227.2417	2
228.35	1
229.2568	1
234.9	1
235.1	1
235.4	1
236	1
237.5	1
238.3562	1
239.25	1
239.5	1
240.6	1
241	1
241.2	1
241.4	1
242	1
243.3378	1
250.6	1
251.0667	1
251.4375	1
253.2798	71
254.45	1
255	1
255.3	1
256.283	1
257.4	1
260.2	1
264.9	1
265.5	1
265.75	1
266.5	1
266.75	1
267.1	1
267.4	1
267.8	1
268.1	1
268.5	1
268.7625	1
271.2799	999
272.95	1
289.3	1
289.6	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00090; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=253.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 219
37.5	1
38	1
39.0907	4
41.0932	66
43.04133	18
45.3	1
49.5	1
50.1	1
51	2
51.35	1
52	1
53.12561	27
55.06999	245
56.03333	1
56.9	1
57.8	1
58	1
58.9	1
59.25	1
61.8	1
62	1
62.8	1
63.275	1
65.06386	84
67.10664	350
68.1	1
69.11	32
70.8	1
71.2	1
71.8	1
72.1	1
72.35	1
72.7	1
73	1
74.3	1
75.04444	1
77.05046	396
79.04622	589
81.09462	327
83.00833	2
83.8	1
84.8	1
86.7	1
87.3	1
87.5	1
87.7	1
88.2	1
91.0577	999
93.09257	179
95.05106	53
96.2	1
96.45	1
97.1	1
97.35	1
99.3	1
100.4	1
101.2333	2
103.0693	77
105.0454	508
107.0269	23
108.2	1
108.425	1
109.125	3
109.7	1
110.8	1
111	1
111.3	1
112.3818	1
112.9	1
113.1	1
115.0526	380
117.0762	146
118.1342	7
119.0623	66
120.3	1
120.9654	2
122.5	1
123.4	1
123.75	1
124.2	1
124.4	1
125	1
128.074	777
129.0728	460
131.136	79
132.1556	4
133.0474	9
133.9	1
134.6	1
134.925	1
135.2	1
136	1
136.4	1
137.1	1
137.3	1
138.0667	1
141.1118	672
142.0845	434
143.0778	166
144.1303	28
145.0748	39
145.8	1
146.04	1
146.325	1
146.8871	3
147.3882	2
147.8	1
148.1	1
148.9	1
150.1	1
153.0929	454
154.0889	220
155.0752	404
157.1485	83
158.1812	3
159.0846	6
159.7	1
160	1
160.2	1
160.75	1
161.1	1
161.4	1
161.8	1
162.025	1
162.4	1
162.96	1
165.0844	284
167.1116	756
168.1292	153
169.0891	200
170.1254	12
171.0972	17
172.2	1
172.475	1
172.9778	2
173.4	1
174	1
174.8	1
175.7333	1
176.1	1
176.9615	1
178.173	19
179.1503	61
181.1113	256
182.1894	184
183.136	63
184.1444	3
184.9222	2
185.3545	2
186.2	1
186.975	1
187.4	1
189.2	1
189.6	1
190.2111	2
190.7	1
191.2125	4
192.2095	4
193.1713	15
195.2082	59
196.1243	20
197.1947	53
198	1
198.2625	1
198.55	1
199.03	1
201.9	1
202.3	1
202.6	1
202.8	1
203.0333	1
203.9	1
204.3	1
204.94	1
205.3	1
205.5	1
205.8	1
206.1625	1
207.206	5
207.825	2
208.3158	7
209.1356	19
210.44	2
211.1842	4
211.6	1
212.2	1
212.4	1
212.9	1
217.1	1
218.4	1
218.8	1
219.8	1
220.1	1
221.0133	3
221.45	1
223.179	30
224.25	1
224.9	1
225.4	1
235.15	1
236	1
236.4	1
237.0778	3
238.2133	1
239.1	1
249.5	1
249.8	1
250.3	1
250.7	1
251.4	1
251.6	1
251.9	1
252.3	1
252.7	1
253	1
253.3	1
253.7	1
281.6	1
283.8	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00091; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=253.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 206
38	1
39.1	1
39.6	1
41.08513	38
43.11198	23
44.3	1
45.2	1
47.2	1
48.3	1
49.8	1
50.3	1
50.9	1
51.7	1
52.51428	2
53.07344	15
55.07129	266
55.9	1
56.35	1
56.948	3
57.22	2
57.8	1
58.1	1
58.5	1
58.7	1
59.1	1
61.8	1
62.1	1
62.8	1
63.1	1
63.4	1
64.5	2
65.07086	42
67.07972	417
69.12207	87
70.5	1
71.1	1
72	1
72.9	1
73.2	1
73.5	1
73.9	1
74.5	1
75.04	1
75.3	1
77.05494	205
79.02608	575
81.09378	700
83.02596	25
83.9	1
87	1
87.4	1
88.1	1
88.9	1
91.05954	999
93.09167	423
95.04374	143
96	1
96.93333	1
97.25	1
97.7	1
98.9	1
99.6	1
100.5	1
100.8	1
101.2	1
103.0675	60
105.0303	753
107.0251	99
108.06	1
109.0282	18
111	1
111.2	1
112.6	1
112.8	1
113.1	1
115.0692	219
117.0714	281
119.0753	134
120.1417	1
121.1019	25
122	1
122.9133	2
123.4167	1
124.05	1
124.4	1
125.5	2
128.0789	632
129.0721	636
131.1218	216
133.1768	42
134.075	1
134.3167	1
135.01	2
136.1	1
136.35	1
137.1	1
137.4	1
137.6	1
137.8	1
138.2	1
138.4	1
141.1145	592
142.096	660
143.0841	467
145.1091	180
146.15	4
147.1317	36
148.3	1
148.5	1
148.7	1
148.9333	1
149.2333	1
149.7	1
150	1
153.0831	296
155.079	729
156.0699	225
157.1341	371
159.1232	62
160.15	1
160.4	1
160.95	2
161.9	1
162.1	1
162.35	1
162.8	1
163.1	1
165.0822	123
167.1057	729
168.1237	340
169.0954	534
170.0906	50
171.099	94
172.3	2
173.1295	7
174.2	1
174.5	1
174.8	1
176.2	1
176.6	1
177.175	1
178.1822	9
179.1773	43
181.1272	328
182.1696	634
183.1456	255
185.1743	44
186.2667	2
187.08	6
188	1
188.5	1
188.7	1
189.2	1
189.6	1
189.85	1
190.3	1
190.8818	3
191.2	1
192.1781	4
193.1772	14
195.1548	144
197.1976	506
198.1847	10
199.1441	14
199.9	1
201	1
201.9	1
202.8	1
203	1
203.7	1
204.4	1
204.7833	1
205.17	1
206.2	1
206.4	1
207.1424	8
209.1403	77
210.203	24
211.1394	38
212.2778	2
215.3	1
218.4	1
218.85	1
219.1	1
219.3	1
219.7	1
220.25	1
221.0825	5
223.2296	122
223.9805	4
225.1864	13
233.4	1
235	1
235.3625	1
235.8	1
236.2	1
236.425	1
237.2416	21
238.2545	31
250.8	1
251	1
251.2	1
251.42	1
252.2	1
253.2841	22
268.4	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00092; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=253.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 196
38.8	1
39.3	1
39.7	1
40.1	1
41.10943	7
43.05098	10
45.2	1
47.6	1
50.5	1
51.2	1
51.4	1
52.75833	1
53.01	1
54	1
55.07213	75
56.5	1
57.09643	4
58.7	1
59	1
60	1
61.9	1
62.9	1
63.3	1
63.85	1
64.1	1
64.5	1
65.11644	5
67.08341	184
69.09283	65
70.45	1
71.25	1
72.6	1
72.85	1
73.1	1
74.7	1
75.1	1
77.0569	36
79.01293	202
81.08504	438
82.22105	3
83.06767	39
84	1
84.6	1
85.1	1
87.2	1
87.5	1
87.7	1
88.1	1
88.3	1
88.55	1
91.04044	303
93.09913	284
95.04299	135
96.4	1
96.93158	1
97.4	1
98	1
100.5	1
101.3	1
101.5	1
102.14	1
103.1354	18
105.0056	351
107.0483	108
109.0916	55
109.9	1
110.3	1
110.5	1
110.7	1
111	1
111.45	1
113.1	1
113.625	1
115.0374	40
117.0928	119
119.0673	111
121.0733	61
122.9429	4
124.5	1
125.1	1
125.6	1
129.0789	307
130.1095	52
131.1205	149
133.0929	63
135.128	17
135.8	1
136.05	1
136.9	1
137.15	1
137.8	1
138.4	1
139.2714	1
141.113	207
142.0975	233
143.0836	373
145.0733	240
147.1186	83
147.9625	1
149.1622	5
150.2	1
153.1173	45
155.0654	380
157.1259	428
159.1226	142
160	2
161.1321	8
162.2714	1
162.8	1
163.5	1
163.9	1
164.1	1
165.1734	13
167.1015	136
169.0893	379
171.0991	182
173.2273	35
173.8333	1
174.5	1
174.8	1
175.2	1
175.4	1
176.3	1
176.6	1
177	1
177.3	1
177.55	1
178.2125	2
178.9714	4
180.2	11
181.1526	113
182.1793	317
183.1479	313
185.1216	104
187.1876	24
188.25	1
189.1	1
190.1	1
190.5	1
190.8	1
191.1	1
191.3667	1
191.7	1
191.9	1
192.1556	2
192.9	1
195.1591	73
197.192	999
199.1622	33
201.7	1
201.9	1
202.7	1
203.1	1
204	1
204.2	1
204.7	1
204.9	1
205.1333	1
205.8	1
206	1
207.3889	2
208.1	2
209.1757	65
211.1753	172
212.1942	12
213	1
213.2	1
213.5	1
217	1
218.6	1
218.9667	1
219.3	1
219.6	1
220.075	1
220.8	1
221.4	1
222.1643	2
223.2383	98
224.2153	31
225.2085	55
234.1	1
234.7	1
235.1	1
236.0939	2
236.5	1
237.2635	14
238.2563	77
239.1	1
239.3	1
249.2	1
249.6	1
250.4	1
251.1468	3
252.1	1
253.3011	219
254.9	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00093; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=253.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 197
40	1
40.2	1
40.4	1
40.8	1
41.0875	1
41.7	1
42.3	1
43.2	1
50.7	1
51.1	1
51.3	1
52.6	1
52.95	1
53.3	1
53.6	1
53.8	1
54.1	1
55.08376	11
56.87	1
58.2	1
58.9	1
59.5	1
61.4	1
63.7	1
64.3	1
65	1
67.0864	41
69.06427	23
70	1
70.3	1
70.6	1
70.9	1
71.175	1
71.75	1
72.1	1
72.9	1
73.1	1
73.4	1
74.9	1
75.3	1
75.7	1
76.05	1
77.04333	2
79.05742	39
81.0887	173
83.10255	24
84.2	1
84.5	1
84.9	1
85.27143	1
87.9	1
88.3	1
88.6	1
88.8	1
89.3	1
89.9	1
91.02697	57
93.07937	97
94	1
95.05366	62
97.10196	3
99.2	1
101.05	1
103.4333	1
105.0174	96
107.0455	67
109.0643	53
109.9	1
110.4	1
110.8	1
111.2	1
111.6	1
112.3	1
113.2	1
113.5	1
113.75	1
115.0868	4
117.0654	30
117.79	1
119.0468	37
121.0779	65
123.0427	14
124.2	1
124.5	1
125.1	1
125.8	1
126.1	1
129.0512	75
131.0924	66
133.0997	44
135.088	25
135.8	1
137	1
137.4	1
138.1	1
138.5	1
139.1	1
139.4	1
139.9	1
141.1081	45
143.0732	181
145.0746	155
147.1276	87
149.1283	25
149.9	1
150.7	1
151.15	1
151.5	1
152.3167	1
153.0337	3
155.0648	89
157.1275	258
159.1052	125
161.119	17
162.11	1
162.4	1
162.6	1
163.1	1
163.3	1
163.55	1
163.9	1
164.2	1
164.8	1
165	1
165.2	1
165.4312	1
165.8071	1
167.1126	12
169.0823	91
171.0776	175
173.163	43
174	1
174.4	1
175.1918	2
176.3	1
176.9	1
177.2	1
177.6	1
177.94	1
178.3	1
179.0296	1
181.1661	16
183.1443	192
185.1356	101
187.1512	32
188.1	1
188.8	1
190.1	1
190.9	1
191.1	1
192.1	1
193.105	1
195.1345	13
197.1816	844
199.1575	53
200.3	1
203.1	1
204.6	1
204.8	1
205.0667	1
206	1
207.05	1
207.5	1
208.3	1
209.1635	18
211.1564	165
215.5	1
217	1
218.15	1
218.4	1
219.1	1
219.7	1
219.9	1
220.2	1
220.5333	1
221.1476	1
223.2128	25
224.1866	26
225.201	61
234.7	1
234.9	1
235.6	1
236.2357	1
238.2595	54
239.1	1
239.4	1
246.5	1
247.8	1
249	1
249.4	1
249.8	1
250.2	1
250.4	1
251.2238	5
253.3015	999
255.1	1
279.5	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00094; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=253.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 201
38.7	1
41.3	1
43.1	1
51.9	1
53	1
54.3	1
54.96667	1
55.3	1
56.875	1
58.35	1
59	1
64.8	1
65.3	1
66	1
66.2	1
67.02331	2
67.8	1
68.26667	1
69.04188	2
70.1	1
70.4	1
71	1
71.4	1
72.4	1
74.7	1
75	1
77.0875	1
77.75	1
78	1
79.0569	2
81.08053	21
83.05892	4
84.625	1
85.1	1
85.3	1
88.9	1
89.3	1
89.65	1
89.9	1
91.02035	3
92.3	1
93.08092	7
95.0279	8
95.9	1
96.45	1
97.10384	1
98	1
98.9	1
99.3	1
101.05	1
101.4	1
101.7	1
102.7	1
103	1
103.3	1
105.0282	7
105.7	1
105.95	1
107.0201	7
109.0795	15
110.525	1
111.1296	1
112.2	1
113.2	1
113.4	1
113.9	1
114.8	1
115.0556	1
115.56	1
115.9714	1
117.0885	4
118.1	1
119.026	3
121.0805	10
122	1
123.0834	4
123.9	1
124.4	1
124.7	1
124.9	1
125.3	1
125.5	1
126.4	1
126.8	1
128.0278	1
129.0639	5
130.1917	1
131.0777	6
131.8	1
132.1	1
133.098	6
134.1	1
135.1087	6
136.3	1
137.1938	1
139	1
139.4	1
140.1	1
141.0706	3
142.1386	1
143.075	27
145.0561	20
147.1374	22
149.1277	14
150	1
150.9	1
151.4	1
152.25	1
152.55	1
152.9	1
153.1	1
153.4	1
155.0919	5
157.1165	46
159.0848	19
160.1643	1
161.0843	5
162.275	1
162.65	1
163.2	1
164.5	1
164.7	1
164.9	1
165.85	1
166.1	1
166.5	1
166.95	1
167.7	1
169.071	6
171.096	38
172.1667	1
173.1787	9
173.9	1
174.8555	1
175.392	1
176.1	1
178	1
178.4	1
178.65	1
178.95	1
179.9	1
181.1333	1
183.1158	22
185.1431	17
187.1605	9
187.9	1
188.3	1
188.9	1
189.1	1
190.3	1
190.9	1
191.2	1
191.55	1
192.02	1
192.8375	1
193.2	1
193.775	1
194.2	1
195.2486	1
197.187	118
199.174	15
202.3	1
203	1
203.35	1
204	1
204.6	1
205	1
205.3	1
205.5	1
205.9	1
206.2	1
207.1947	1
208.1	1
208.9	1
211.1668	23
218.4	1
218.8	1
219.4	1
219.7	1
219.9	1
220.4	1
221.1892	1
222	1
223.1488	2
224.2395	2
225.1897	15
233.1	1
235.225	1
235.9167	1
236.2	1
236.5	1
236.9	1
238.2522	6
247.2	1
248.95	1
249.3	1
249.7	1
250.2	1
250.4	1
253.2834	999
265.6	1

NAME: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=FMGSKLZLMKYGDP-IHFGAHDLSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00095; CAS 53-43-0; LIPIDBANK SST0185;
Comment: PrecursorMz=253.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 185
38	1
48.4	1
59	1
67.2	1
67.5	1
68.3	1
68.75	1
69.025	1
69.3	1
78.7	1
81.12687	1
82.5	1
83.035	1
84.9	1
90.98333	1
91.2	1
93	1
93.2	1
93.5	1
94.4	1
94.7	1
95.035	1
95.4	1
96.925	1
97.3	1
98.2	1
99.1	1
101.9	1
103.9	1
104.7846	1
105.2	1
105.4	1
106.2	1
107.1158	1
109.0489	2
110	1
110.4	1
110.6	1
110.875	1
111.325	1
116	1
116.3	1
117.0263	1
118.7875	1
119.2	1
119.9	1
120.1	1
120.5	1
120.88	1
121.2167	1
122.1	1
123.0489	1
124	1
124.85	1
125.15	1
126.5	1
126.8	1
127.9	1
128.475	1
129.0214	1
130	1
131.0742	1
131.5	1
132.15	1
132.4	1
133.1364	1
134	1
135.1569	1
137	1
141.0583	1
142.1571	1
143.0507	3
143.9	1
145.1455	1
145.9	1
146.1	1
147.0865	2
148.1	1
149.1452	1
150.3	1
151.2	1
153.2	1
153.7	1
154	1
154.2	1
154.4	1
154.8875	1
155.244	1
157.1449	5
157.9	1
158.3	1
159.1173	1
159.8	1
160.1	1
160.5	1
161.0271	1
162.1	1
162.5	1
165.8	1
166.9	1
168	1
168.4	1
169.1938	1
171.1208	5
173.145	1
174.3	1
174.7	1
175	1
175.2	1
175.6	1
177.1	1
177.7	1
179.2	1
180.3	1
180.7	1
180.9	1
181.2	1
181.4	1
181.9	1
183.1522	2
183.825	1
184.1	1
184.3	1
185.1224	2
186.04	1
187.1737	1
190.9	1
191.8	1
192.3	1
192.6	1
192.8	1
193.3	1
194.55	1
195.0333	1
195.4	1
197.1634	10
198.1154	1
198.4167	1
199.1451	2
204.9	1
205.9	1
207.3	1
207.5	1
208.4	1
208.6	1
209.1667	1
209.7	1
210	1
211.187	3
212.2	1
212.55	1
217.2	1
217.5	1
218	1
220.3	1
220.78	1
221.3	1
221.6	1
221.9	1
222.7	1
222.9538	1
223.4	1
224.2219	1
225.1759	4
234.7778	1
235.275	1
235.8	1
236.1	1
236.45	1
236.9	1
237.5	1
238.2737	1
238.85	1
245.7	1
247.2	1
247.6	1
248.1	1
248.8	1
249.1	1
249.4	1
250.15	1
250.5	1
250.9	1
253.2703	999
255.35	1

NAME: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RMEUMSAISA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00097; CAS 4736-91-8;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 238
38.2	1
38.8	1
39.15	1
39.4	1
39.6	1
39.9	1
40.2	1
40.5	2
41.08333	14
42.225	5
43.12	102
43.9	2
45.12976	64
45.9	1
46.8	1
51.55	1
51.9	1
52.2	1
52.6	1
52.8	1
53.1	2
53.44286	3
55.06325	336
55.96471	6
57.13355	286
57.9375	3
58.95	2
59.3	1
62.3	1
63.25	1
63.8	1
64.2	1
64.5	1
64.7	1
67.08128	424
69.11127	470
71.12102	112
74.3	1
75.6	1
76.05	1
76.35	2
77.17667	23
79.03557	265
81.11015	999
83.07814	235
84.2	2
85.08	23
86.1	1
89.5	1
89.7	1
91.06159	104
91.98182	8
93.09395	463
95.06053	945
97.03585	40
98	1
98.44	2
99.06944	14
99.9	1
102.9	1
103.4	2
103.7	1
104	2
105.0514	84
106.1	8
107.0474	354
109.083	405
110.3	1
110.8833	5
111.3	4
115.1	1
116.2	1
117	2
117.4	1
117.6	1
117.9	2
118.3	2
118.99	15
120.1	3
121.0972	162
121.925	2
123.0893	50
124.2	1
125	1
125.2	1
125.5	1
127.9	1
128.3	1
128.8	1
129.1	1
129.3	1
129.8	1
130	1
130.35	2
130.9333	2
131.4	2
132.1	1
133.0566	20
134	3
135.0564	95
135.9	2
136.9	3
137.1714	5
137.4	2
137.6	1
141.7	1
142	1
143.2	1
143.7	1
144.55	2
144.8	2
145.11	4
145.9667	2
146.4	2
147.0822	34
148	2
149.1248	40
150.6	1
150.8	1
151	2
151.5	1
155.3	1
155.9	1
156.4	1
157	1
157.5	1
158.3	1
158.8	1
159.1833	2
160.125	2
160.5	2
160.8857	5
162.1	1
163.34	8
165	1
165.25	1
165.8	1
169.4	1
170.1	1
170.6	1
171	1
171.4	1
172	1
172.7	1
172.9	1
173.1	2
173.4	2
174.05	1
174.35	1
175.125	6
176.6	1
177.2	1
180.8	1
182.8	1
183.4	1
185.4	1
186	1
186.8	1
187	1
187.25	1
188.1	1
188.6	1
189.375	6
190.2	1
190.5	1
191	1
193	1
193.35	2
197.35	1
198.1	1
199.3	1
200.3	1
200.7	1
200.9	1
201.55	1
202.05	1
202.4	1
202.75	2
203.425	2
204.7	1
204.9	1
205.9	1
206.6	1
209.3	1
215	1
215.2	1
215.4	1
215.85	1
216.15	2
216.5	1
216.7	1
217.1	1
217.4	1
219.2	1
220.9	1
226.9	1
229	1
229.4	1
230.2	1
230.9	1
231.35	1
233.35	1
239.4	1
239.6	1
242	1
242.3	1
242.8	1
243.4	1
244.4	1
247.3	1
252.4	1
255.9	1
257.05	1
257.5	1
258.45	1
259.2	1
259.4	1
265.8	1
267.3	1
271	1
271.3	1
271.5	1
273	1
273.4	1
276.5	1
277.7	1
283.3	1
284.25	1
285	1
285.3	1
287	1
287.3	1
295	1
299.4	1
301.3	1
337.6	1
340.4	1
369.1	1

NAME: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RMEUMSAISA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00098; CAS 4736-91-8;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 302
38.9	1
39.3	1
39.9	1
40.4	1
41.17667	11
41.6	1
41.9	1
43.1	64
45.07413	105
46.3	1
47	1
50.6	1
50.9	1
52.85	1
53.35	1
53.6	1
55.04564	143
56	3
57.12633	248
58.2	1
58.45	1
58.7	1
58.9	1
59.1	1
59.5	1
63.1	1
64.4	1
64.8	1
65.01667	2
65.4	2
65.9	1
67.11546	309
69.05922	407
71.10204	144
71.8	2
72.2	1
72.4	1
73.1	1
75.3	1
75.9	1
76.3	1
77.02222	7
77.65	3
79.04355	137
81.09656	898
82	7
83.10724	274
84	1
84.2	2
85.07165	47
86.3	1
89	1
89.2	1
89.9	1
90.1	1
91.01167	44
93.07548	324
95.05033	999
95.9	2
96.175	6
97.0859	86
97.9	1
98.3	1
98.97027	27
100.9	1
101.1	2
103.05	1
103.45	1
103.7	1
105.0972	52
107.0397	318
109.096	550
110.3667	2
111.2643	15
112	1
114.8	1
115	1
116.6	1
116.8	1
117.3	1
117.525	1
117.9	2
119.1245	39
120.3	6
121.1123	239
123.0783	143
124.275	1
124.7444	3
125.55	1
126.2	1
128	1
129.8	1
131.2	1
131.4	1
131.8	1
133.0659	62
133.975	3
135.0821	205
135.8	1
136.1	1
137.1432	30
138	1
141.7	1
142.1	1
143.05	1
143.4	1
143.8	1
144.2	1
145.0773	8
146.1	2
147.1136	65
149.1798	126
150.175	1
150.5	1
150.7	1
151.2786	5
154.9	1
155.1	1
155.4	1
157.1	1
157.9	1
158.4	1
158.9286	3
159.2125	3
159.85	2
160.1	3
160.3	1
161.1802	35
161.9	1
162.2	1
163.127	54
164	1
164.4	1
165.1	1
165.5	1
170.85	1
171.3	1
173.05	1
173.3	1
173.6	1
173.8	1
174	1
174.9882	12
175.42	4
175.9	1
176.2	1
177.2583	9
178.3	1
178.6	1
179.1	2
179.6	1
181.2	1
185.95	1
186.9333	2
187.2	1
187.5	1
187.9	1
188.1	1
189.0864	32
190	2
190.5	1
191	4
193.2	1
193.5	1
198.9	1
199.2	1
200	1
200.9	1
201.4	1
201.7	1
202.1	1
202.35	1
202.6	1
203.1182	8
203.9	1
204.1	1
204.3	1
205.0833	2
205.4	1
205.7	1
206.6	1
206.9	1
207.3	1
207.5	1
209	1
212.8	1
213.3	1
214.9	2
215.4	1
215.7	1
216	2
216.3	2
217.1733	6
217.8	1
218.2	1
218.6	1
219	1
219.4	1
220.9	1
221.4	1
221.6	1
227.4	1
229	1
229.4	1
230	1
230.3	1
230.5	1
230.7	1
231.1	1
231.4	1
232.3	1
232.9	1
233.25	1
233.5	2
235.2	1
235.425	1
239.2	1
240.3	1
241.1	1
242.7	1
243.3	1
244.6	1
245.1	1
245.35	1
245.7	1
247	1
247.2	1
247.6	1
248	1
252.2	1
256.6	1
257	1
258.05	1
258.3	1
258.85	1
259.1	1
259.3	1
259.6	1
260	1
260.5	1
261.1	1
261.5	1
261.7	1
265.1	1
266.4	1
270.3	1
271.1	1
271.6	1
271.8	1
272.6	1
273.1	1
273.4	1
274.8	1
275.1	1
275.3	1
275.5	1
275.75	1
280.1	1
283.3	1
283.6	1
285.3	1
285.7	1
285.9	1
286.25	1
286.8	1
287.3	1
287.7	1
287.9	1
288.4	1
289.1	1
289.4	1
299.2	1
299.45	1
301.2	1
302.3	1
303.6	1
313.1	1
315.5	1
317	1
322.7	1
326.9	1
328.4	1
328.7	1
329.6	1
331.3	1
337	1
341	1
341.4	1
342.05	1
355.8	1
356.5	1
357.9	1
370.5	1
371.1	1
381.1	1
384.1	1
384.5	1
384.7	1
384.9	1
399	1
399.2	1
399.5	1

NAME: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RMEUMSAISA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00099; CAS 4736-91-8;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 308
38.9	1
40.7	1
40.95	2
41.4	2
42	2
42.4	1
42.6	2
43.1	10
43.9	1
44.3	5
45.125	87
53.1	1
53.7	1
53.9	3
54.2	3
55.14815	49
55.7	5
55.95	4
57.10495	182
57.8	3
58.7	1
59.05	7
64.5	1
64.7	1
65.1	1
65.7	3
66.4	8
66.6	13
67.0962	142
69.10637	368
70.4	5
71.15185	146
71.875	4
72.3	1
72.7	2
73.4	1
76.3	1
76.5	1
76.75	4
77.4	3
78	2
78.3	4
79.06977	39
81.08582	585
83.0734	170
83.8	4
84.9	20
85.225	22
89	1
89.2	1
90.3	1
90.6	2
91.07778	16
91.8	3
93.09222	162
93.91177	15
95.06065	999
96.2	7
97.02471	157
98.1	2
98.5	1
99.1	10
100.9692	12
101.4	1
102.2	1
104.4	1
104.6	5
104.9875	14
107.0362	222
109.0779	522
109.9	5
110.3	4
111.1618	61
111.95	2
112.4	1
113.3	2
113.5	1
116.85	2
117.1	1
117.3	1
117.5	1
117.8	1
118.15	2
118.6	7
119.2105	17
121.073	187
121.7	4
122.1	5
123.0796	256
124.525	4
125.2	10
127.4	1
128.9	2
129.2	2
130.1	1
131	3
131.75	2
133.1654	23
134.35	13
135.1308	181
135.7	5
135.9	5
136.2	3
137.1042	128
137.9	2
138.7	1
139.05	2
139.4	1
140.5	1
140.9	1
142.5	1
142.85	2
143.125	4
143.4	1
144.3	1
144.8	4
145.1667	5
145.7	1
145.9	2
146.3	3
147.1091	60
148	3
149.1107	286
149.8	1
150.1	5
150.3	4
151.156	45
151.6	4
152.9	1
155	1
157.2	1
157.9	2
158.5	2
158.825	4
159.25	5
159.8	4
161.0905	38
161.8	5
162.2	5
163.1444	146
164.6	3
164.9333	11
165.7	1
171.2	1
173	1
173.3	3
173.7	1
174.1	1
174.5	1
174.8929	13
175.2	17
175.8	4
177.1854	74
178.4	1
178.7	1
179.4	9
180.5	1
184.9	1
185.6	1
186.3	2
187.075	4
187.5	1
188.3	4
189.2437	144
190.5833	5
191	14
191.5	5
191.9	1
193.2	5
193.6	2
198.7	1
198.9	1
199.3	4
200.8	1
201.15	2
201.6	2
202.1	2
202.3	2
203.2111	49
204.05	2
204.45	2
205	2
205.3	9
207.1	3
207.325	4
212.5	1
213	3
213.2	1
214.35	2
214.8	3
215.3	4
216.0375	7
216.4	5
216.6	3
217.2581	39
218.5	1
218.8	1
219.1833	5
219.5	2
220.4	3
220.7	2
221.4	3
221.6	3
227.1	1
228.1	1
229	2
229.8	1
230.35	2
230.8	2
231.5	6
231.9	1
232.1	1
233.2375	7
235.0222	8
235.5	5
239	1
239.9	2
241.2	3
243.35	2
244.6	1
245	5
245.26	9
245.6	4
246.4	1
247.1	2
247.6	2
249.2	2
249.6	2
253.1	1
257.575	4
258.1	1
258.4	2
258.75	2
259.0667	5
259.475	7
260.9	1
261.34	5
261.6	2
261.8	1
262.1	1
262.7	1
263	1
263.35	2
263.6	1
264.4	1
269.6	1
271.5	1
273.275	7
273.7	3
273.9	2
274.4	2
275.3	5
275.8	2
277.1	2
277.3	1
277.6	1
285.1	1
286.05	2
286.4	1
286.6	1
287.1	1
287.375	4
287.6	2
287.8	1
289.2	6
289.45	9
289.7	2
289.9	1
291.2	1
291.5	1
297	1
300.1	1
300.4	1
301	2
301.3	2
301.5	2
301.8	3
302.5	1
302.8	1
303.2	3
303.5667	5
304	1
314.2	1
315.4	1
315.6	2
316	1
316.7	2
317.2	5
317.7	1
329.5	2
330.6	1
337.1	1
339.3	1
341.3	2
342.6	1
343.15	2
343.4	4
343.7	1
345.7	1
353.6	1
357.3	1
357.5	2
357.9	1
381	1
381.2	1
381.4	1
384.4	1
399.4857	63

NAME: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RMEUMSAISA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00100; CAS 4736-91-8;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 337
40.55	1
40.85	1
41.2	2
42.2	1
43.2	5
43.9	2
45.08431	104
52.9	1
54.1	1
54.54	3
55.00667	15
55.7	2
57.05205	74
58.9	1
64.6	1
64.9	1
65.3	1
66.5	3
67.13158	19
68.03333	3
69.05217	94
70	2
70.475	6
71.13333	92
72.1	1
72.9	1
76.7	1
77	2
78.1	1
78.4	1
78.9	5
79.14545	6
81.08877	327
83.1071	172
84.46429	7
85.01321	54
86.2	1
88.7	1
88.95	1
89.3	3
90.4	1
90.6	2
92	1
92.375	4
93.04636	56
95.03775	539
95.97	5
96.3	6
97.08771	149
98.4	1
99.05	22
99.8	1
100.05	2
101.0864	67
101.7	1
102.15	1
103.7	1
104.9714	7
105.35	2
105.8	1
106.1	2
107.0963	82
107.8	4
108	7
109.0556	484
111.0718	145
111.9	1
112.2	2
112.8	2
113.1	2
113.7	1
114.8	1
115	1
116.8	1
117.15	1
118.1	1
118.4	1
119.1571	7
119.7375	4
121.1025	285
123.0593	360
125.1694	62
126.2	1
126.6	1
127.2333	3
128.9	1
130.3	1
130.6	1
130.9	1
131.25	1
131.5	1
131.8	1
132.4	1
133.18	20
135.0822	347
135.93	5
137.1956	183
137.8	1
138.5	2
139.0222	14
140.3	1
140.6	1
140.9	1
141.2	2
141.7	1
142.1	1
142.3	2
142.8737	19
144.6	1
144.8	1
145.225	2
145.6	1
145.875	2
146.25	2
147.0733	31
149.1169	380
150.24	5
151.0727	90
152.4	1
153.1	5
154.3	1
155.2	1
159	2
159.2	2
159.4	1
159.7	1
160.1	1
161.1125	41
161.8	4
163.146	317
163.8	1
165.3434	39
166	1
166.7	1
167	1
167.4	1
167.7	1
168.85	1
169.9	1
171.1	1
172.9	1
173.25	2
173.7	1
174.05	2
174.3	1
175.1137	52
175.9	1
176.1	3
176.3	3
177.218	167
178.1	1
179.2	14
180	1
180.7	1
181.1	1
181.3	1
184.9	1
185.6	1
186.7	1
187.16	3
187.8	1
188.1	1
189.1692	199
189.9	1
190.4	1
191.1227	45
192	1
192.4	1
193.1444	14
193.4	10
194.9	1
195.3	1
196.4	1
196.7	1
197.1	1
198	1
198.2	2
199.0574	100
199.9	1
201.2	1
201.65	1
201.9	2
202.6	6
203.2041	126
203.9	2
204.1	1
204.4	2
204.6	3
205.2765	35
206.45	2
207.381	21
209	1
209.3	1
210.2	1
212.9	1
213.4	1
214.9882	9
215.425	4
216.0222	9
217.2307	76
218.2	1
218.4	1
218.6	1
219.2316	19
220.25	1
221.2359	40
222.3	2
225.075	2
227	1
227.5	1
228.9	1
229.5	1
230.1667	3
231.179	83
232.225	2
232.6286	4
233.163	23
234.4	2
235.2439	100
236.9	1
240.9	1
241.1	1
241.4	2
241.6	1
242.3	1
242.6	1
243	3
243.6	1
244.4	2
245.4833	24
246.35	1
247.3143	14
248	1
248.2	1
248.5	1
249.5074	14
254.8	1
255.4	1
257.2	2
257.525	2
257.8	1
258	1
259.1216	33
260.5	2
261.2625	16
262.6	1
263.4286	7
267.1	1
270.8	1
271.4	1
272.1	1
272.6	1
273.2	17
273.6056	18
274.1	1
274.3	1
274.5	1
274.7	1
275.2	25
275.6654	13
276	1
276.4	2
276.7	2
276.9	2
277.1	3
277.4125	4
277.7	1
279.5	1
282.9	1
284.9	1
286.1	1
286.45	1
287.1	19
288.25	3
289.3826	35
290.7	1
291.3	2
291.5	1
291.75	1
293.2	1
293.4	1
298.6	1
299.005	10
300.25	1
301.4	14
301.6143	7
302.5	1
303.36	36
304.3	1
305.5	2
311.4	1
313.55	1
314.3	1
315.14	5
315.4428	7
316.25	2
316.935	10
317.2167	6
317.6375	8
318.2	1
327	1
327.4	1
329.475	8
329.775	4
330.6	1
331.3714	7
331.725	2
332.1	1
339.8	1
341.5	1
342	1
342.25	1
342.8	2
343.4167	6
344.2	1
347.5	1
354.6	1
356.25	1
356.55	1
357.4	3
370.2	1
370.45	1
371.2	1
371.6	1
374.6	1
380.1	1
380.8	1
381.05	1
381.3	5
381.7333	3
382	1
383.4	1
384.5	5
396.6	1
398.4	2
399.434	999
400.7	1

NAME: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RMEUMSAISA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00101; CAS 4736-91-8;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 312
40.5	1
41	1
42.8	1
43.8	1
44.1	1
44.3	1
45.0625	2
45.425	1
54.65	1
55.1	1
55.5	1
56.6	1
56.9	1
57.3	1
58.8	1
64.8	1
65.2	1
66.2	1
66.55	1
66.9	1
69.0375	2
69.7	1
70.05	1
70.45	1
71.04333	3
71.8	1
73.1	1
78.1	1
78.6	1
79	1
79.7	1
80	1
80.2	1
80.91945	4
82.15	1
82.5	1
82.98696	5
83.5	1
84.3	1
84.9375	2
85.26667	2
85.7	1
87.1	1
90.7	1
90.9	1
91.1	1
92.2	1
92.5	1
93	2
93.6	1
93.8	1
95.02674	17
95.9	1
97.16759	11
99.19	1
99.4	1
99.975	1
100.7	1
101.1239	9
103.9	1
104.8	1
105.05	1
105.4	1
105.9	1
106.2	1
106.6167	1
107.08	1
107.4222	1
108.9726	23
110.3	1
111.0544	9
113	1
113.4	1
115.2	1
118.5	1
119	1
119.5	1
121.0547	11
123.0715	20
123.7	1
123.9	1
125.1511	5
126.9	1
127.1	1
127.4	1
128.8	1
129.1	1
132.6	1
132.8	1
133.1	1
133.3	1
133.6	1
134.125	1
135.0784	24
135.8667	1
136.2833	1
137.1463	20
138.3	1
139.0756	4
140.7	1
142.7	1
143.1	2
144.85	1
145.2333	1
145.55	1
146.3	1
147.2174	2
147.7	1
149.1444	27
149.8	1
150.2	1
151.1704	15
152.4	1
152.8	1
153.1667	1
154.9	1
160.2	1
161.275	1
161.8	1
162.4875	1
163.1889	24
164.2	1
165.1782	18
166.6	1
166.9	1
167.3	1
169.5	1
172.4	1
174.25	1
175.1372	4
175.85	1
176.1	1
177.2162	28
178.3	1
179.165	8
179.9	1
180.3	1
180.7	1
181.35	1
187.2	1
187.85	1
189.1648	14
190.3	1
191.1596	10
192.3	1
192.5	1
193.2596	6
193.8	1
194	1
195	1
195.3	1
195.5	1
196.45	1
197.5	1
199.103	48
201.1	1
201.9	1
202.15	1
202.4	1
203.1764	18
204	1
204.2	1
204.4	1
205.3605	8
207.2203	7
207.7	1
208.1	1
208.9	1
209.1	1
209.3	1
213.5	1
214.9333	1
215.225	1
216	1
216.4375	1
217.2308	8
218.4	1
218.6	1
219.2177	7
219.8	1
220.1	1
221.2489	5
222.3	1
225.1364	1
225.5	1
226.8	1
227.4	1
227.6	1
229.55	1
230.2	1
230.5	1
231.1932	9
232.3	1
232.8	1
233	1
233.2	1
235.3094	20
236.1	1
237.7	1
241.3	1
242.975	1
243.35	1
244	1
244.35	1
244.6	1
245.0094	3
245.3855	6
247.2042	2
247.9	1
249.2704	5
254.95	1
255.2	1
256.7	1
256.9	1
257.1	1
257.325	1
258	1
258.2	1
258.6833	1
259.2857	6
260.45	1
261.1857	1
261.4333	2
262.15	1
262.6	1
263.2533	3
263.9	1
269.3	1
269.5	1
270.9	1
271.3	1
273.4722	2
274.5	1
275.4154	5
276.2	1
276.5	1
277.3429	1
277.7	1
284.5	1
285.4	1
285.85	1
286.15	1
287.1865	8
288.1	1
288.5	1
289.3745	10
291.1	1
291.6	1
291.8	1
292.3	1
293.1	1
295.6	1
297	1
297.3	1
298.1	1
299.2139	38
300.2	1
300.4	1
301.2887	6
302.2	1
302.4	1
303.3146	4
305.35	1
305.7	1
313.4	1
315.26	1
315.5643	1
317.2143	3
317.5	1
325.2	1
327.6	1
328.2	1
328.4	1
328.8	1
329.3445	1
329.6333	1
330.4	1
331.34	1
341	1
341.2	1
342.3	1
343.3947	2
349.3	1
356.6	1
357.3	1
357.5	1
363.7	1
365.6	1
368.9	1
370.3	1
371.1	1
371.3	1
381.2	1
381.6	1
382	1
383.9	1
384.3	1
384.5	1
384.7	1
384.9	1
396.2	1
396.65	1
397.05	1
397.3	1
397.6	1
398	1
399.4201	999
400.6	1
400.8	1
401.1	1
401.9	1
423.7	1

NAME: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 399.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
INCHIKEY: InChIKey=LGJMUZUPVCAVPU-RMEUMSAISA-N
COLLISIONENERGY: 
FORMULA: C29H52O
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00102; CAS 4736-91-8;
Comment: PrecursorMz=399.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 210
44.5	1
55.3	1
56.8	1
68.9	1
71	1
71.2	1
80.3	1
80.7	1
80.9	1
82.6	1
83	1
83.2	1
84.9	1
93.3	1
94.5	1
94.7	1
95	1
96.6	1
97.1	1
97.4	1
98.8	1
99	1
99.2	1
99.4	1
100.2	1
100.6	1
100.8	1
101	1
101.25	1
105	1
106.85	1
107.3	1
108.7	1
109	1
109.35	1
110.3	1
110.875	1
111.3	1
112.7	1
113.1	1
113.4	1
119.5	1
120.5	1
120.8	1
121.2	1
121.6	1
122.7167	1
123.225	1
123.7	1
124.7	1
125	1
133.2	1
134.4	1
134.9222	2
135.3	1
135.9	1
136.1	1
136.3	1
136.9	1
137.3167	1
138.4	1
138.7	1
139.1	1
141.2	1
142.8	1
143.25	1
147.1	1
148.45	1
149.1857	1
149.9	1
150.3	1
150.5	1
150.8	1
151	1
151.3091	2
153	1
160.6	1
161	1
162.9222	2
163.3	1
165.0833	1
167.2	1
169.3	1
174	1
174.85	1
175.2	1
176.3	1
177.1938	3
179.3333	1
181.1	1
181.5	1
188.8	1
189.0125	1
189.34	1
191.08	1
192.6	1
193.4	1
195.4	1
195.6	1
198.2	1
198.5	1
199.0569	5
199.5	1
201	1
202.65	1
203	1
203.2818	1
205.175	1
207.2	1
207.5	1
209	1
209.4	1
215.8	1
216.2	1
217.5	1
217.9	1
218.4	1
218.875	1
219.34	1
220.9	1
221.3333	1
221.7	1
224.8	1
225.25	1
228.8	1
230.2	1
230.4	1
230.8417	1
231.1833	1
231.9	1
232.5	1
233.2778	1
233.75	1
234.8	1
235.14	2
235.5	1
243.1	1
244.4	1
245.3333	2
246.8	1
247	1
247.5	1
249.45	1
255	1
257.1	1
257.8	1
258.1	1
258.3	1
258.7	1
259	1
259.4455	1
261	1
261.2875	1
262	1
263.1	1
263.6	1
273	1
273.55	1
273.8	1
275	1
275.4	1
277.2	1
277.45	1
277.7	1
287.0778	1
287.6	1
288.7	1
288.9	1
289.1	1
289.31	1
289.7	1
291.2	1
297.3	1
298.4	1
298.6	1
299.127	10
300	1
301.0133	1
301.42	2
301.75	1
302.6	1
302.9	1
303.1	1
303.5545	1
313.7	1
314.9	1
315.1	1
315.4667	1
317.4667	1
317.8	1
319.5	1
327	1
328	1
329.1	1
329.66	1
331.6	1
343.5	1
343.7	1
355.4	1
367.3	1
380.8	1
381	1
381.2	1
381.5	1
381.8	1
384	1
384.2	1
397	1
399.416	999
400.8	1

NAME: Testosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 289.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=MUMGGOZAMZWBJJ-YDJBNQETSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.8209
IONMODE: Positive
Links: MassBank FFF00104; CAS 58-22-0; LIPIDBANK SST0020;
Comment: PrecursorMz=289.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 284
30.8	1
31.1	1
31.55	1
37.7	1
38.4	1
39.06364	1
41.08156	24
43.08518	34
44.25	1
44.7	1
44.9	1
45.5	1
45.8	1
46	1
49.45	1
49.9	1
50.3	1
50.8	1
51.26667	1
51.6	1
51.8	1
53.0745	13
55.05768	75
57.05067	10
58	1
58.2	1
58.6	1
58.8	1
59.16	1
59.5	1
59.9	1
60.7	1
61.8	1
62	1
62.2	1
62.8	1
63.5	1
63.8	1
65.08	14
67.09842	113
69.09644	96
71.03878	2
72.2	1
72.7	1
73	1
73.5	1
73.9	1
74.2	1
74.5	1
75.175	1
77.05351	105
79.03741	516
81.08939	394
83.07173	68
84	1
84.3375	1
85.1225	1
85.8	1
86.7	1
87.2	1
87.6	1
88.1	1
91.04824	200
93.08647	118
95.07094	96
97.08244	999
99.1	1
100.5	1
100.7	1
101.4	1
101.7	1
103.089	11
105.0181	124
107.0467	43
109.0597	741
111.0835	3
111.9	1
113.54	1
113.9	1
114.1	1
114.9777	8
117.0635	21
119.0497	40
121.0457	22
123.0222	77
124.6	1
125.0636	1
126.2625	1
126.7	1
128.0853	12
129.0492	16
130.0865	9
131.1327	18
132.3	1
133.1062	10
133.9111	1
135.0537	2
136.025	1
137.07	1
137.4	1
138.7	1
139	1
139.2	1
139.64	1
139.9	1
141.0991	9
142.0981	10
143.0958	13
144.1148	4
145.0725	13
147.1506	4
148.0456	1
148.4	1
149.1132	2
149.9	1
151.0615	1
153.0949	3
154.0613	2
155.0719	8
157.1475	4
159.1089	4
160.2688	1
160.9912	1
162	1
162.9563	1
163.39	1
165.0696	1
165.9435	1
166.4857	1
167.1444	2
169.0491	5
170.1651	1
171.0386	2
171.9	1
172.2875	1
173.1391	1
173.9	1
174.4167	1
175.1357	1
175.9455	1
177.0429	1
178	1
178.2833	1
179.1846	1
179.99	1
181	1
182.0879	1
183.1613	2
183.97	1
185.1083	1
186	1
186.35	1
187.1929	1
189.0888	4
189.8	1
190.3381	1
190.8	1
191.4	1
191.9	1
192.1	1
192.9	1
193.45	1
193.75	1
194.1	1
194.77	1
195.1643	1
196.2	1
197.1138	1
197.7667	1
198.2	1
200.0923	2
201.0552	1
201.4708	1
201.9961	2
203.0855	1
204.1333	1
204.6	1
205	1
206.2	1
206.85	1
207.2	1
207.8	1
208.3	1
208.6	1
209.15	1
209.4	1
209.875	1
210.3	1
211.0625	1
212	1
212.3	1
212.5	1
213	1
214	1
214.2	1
214.5	1
215.215	1
215.7167	1
216.1222	1
216.5	1
216.9	1
217.3	1
218	1
218.8	1
219	1
219.3	1
220.5	1
220.9	1
221.1	1
221.45	1
222.5	1
223.3875	1
224	1
224.3	1
224.825	1
226.1333	1
226.6	1
227.2667	1
227.9	1
228.2	1
229.0476	1
229.5	1
229.96	1
230.4	1
231.1098	1
232.05	1
232.4	1
232.8	1
233	1
233.3	1
233.55	1
234.3	1
235.3	1
236.3	1
237.6	1
237.9	1
238.1	1
238.3	1
239	1
239.2	1
240.3	1
241.24	1
241.7	1
241.9	1
242.5	1
243.2667	1
243.6	1
243.9	1
244.3167	1
245.1077	1
246.1571	1
248.3	1
253	1
253.2	1
253.4	1
253.7	1
255.1	1
255.35	1
256	1
256.3	1
256.65	1
257.1	1
257.4	1
258.1	1
258.9	1
259.125	1
259.6	1
259.95	1
260.6	1
260.9	1
261.1	1
261.4	1
273	1
273.5	1
273.7	1
274	1
274.3	1
274.5	1
284.8	1
286.6	1
286.9	1
287.2	1
287.7	1
294.6	1

NAME: Testosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 289.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=MUMGGOZAMZWBJJ-YDJBNQETSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00105; CAS 58-22-0; LIPIDBANK SST0020;
Comment: PrecursorMz=289.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 278
31	1
31.3	1
38.5	1
38.97	1
39.225	1
40.01667	1
41.06109	4
41.75	1
43.04201	9
44.6	1
45	1
49.8	1
50.2	1
50.4	1
50.8	1
51	1
51.33333	1
51.8	1
52.1	1
52.3	1
53.01209	1
53.9	1
55.04705	22
57.08231	4
57.9	1
58.45	1
58.94286	1
60.4	1
60.8	1
62.1	1
63.1	1
64	1
65.04432	3
67.0815	40
69.08266	39
70.45	1
71.09167	2
71.7	1
72.2	1
72.4	1
72.95	1
73.3	1
73.7	1
74.2	1
74.5	1
77.05599	23
79.02144	196
81.09092	193
83.06169	62
84.1	1
85.065	1
85.8	1
87.9	1
88.43333	1
88.8	1
91.04675	76
93.07517	86
95.07391	75
97.07337	999
99.1	1
99.4	1
99.7	1
100.4	1
100.8	1
101.1	1
101.3	1
101.85	1
103.1769	3
105.0275	86
107.0815	52
109.0531	908
111.0891	3
112	1
112.2	1
112.4	1
113.075	1
113.6	1
113.9	1
115.0469	2
117.0661	14
119.0545	41
121.0848	26
123.0334	93
124.2	1
124.6	1
125.0882	1
125.7	1
126.1	1
126.5	1
126.9959	1
128.1275	5
129.0607	11
131.0935	20
133.1203	15
135.0903	6
136.1	1
137.0577	2
137.9	1
138.3	1
138.6	1
139.1	1
139.7	1
141.15	3
142.0566	5
143.0664	11
145.0749	18
147.1184	10
149.0898	6
149.9	1
150.25	1
150.9214	1
151.5	1
151.9	1
152.3	1
153.12	1
153.8	1
155.0494	6
156.0618	3
157.104	12
159.1012	12
159.9385	1
161.0989	6
163.1441	3
163.95	1
164.7	1
165.1125	1
165.8	1
166.2167	1
167.1727	1
169.0703	6
171.0842	6
172.1	1
173.1713	4
174.1	1
175.1623	4
175.9375	1
176.31	1
177.1352	2
178.55	1
179	1
179.2	1
179.4375	1
180.2667	1
181.0967	1
182.2336	2
183.1381	4
185.1033	4
187.211	3
188.3	1
189.1083	2
190	1
190.3435	1
190.8286	1
191.2286	1
192.1	1
192.6	1
192.95	1
193.2	1
193.45	1
194.3333	1
195.1	1
195.3682	1
196.2	1
197.099	3
199.1812	2
201.1366	2
202.1111	1
203.0978	1
204.22	1
204.9	1
205.13	1
205.7	1
205.9	1
206.7	1
207.2	1
207.5	1
208.25	1
209.2286	1
210.3	1
211.1727	2
212.1	1
213.1389	3
214.0429	1
215.1263	2
216.09	1
217.2342	1
218.1	1
218.7	1
219.2667	1
220.2	1
220.9	1
221.2	1
221.6	1
222.3	1
223.1316	1
224.4	1
225.2343	1
225.5	1
225.7	1
226.2	1
226.5	1
227.2133	1
227.8	1
228.2882	1
229.315	1
230.1	1
230.8	1
231.1677	1
232	1
232.2	1
232.475	1
232.8556	1
233.37	1
235.1	1
236.05	1
236.95	1
237.5	1
237.9	1
238.3733	1
238.95	1
239.2	1
239.5	1
240.1	1
240.4	1
240.8	1
241.2	1
241.5333	1
242.1	1
242.4	1
243.3647	1
244	1
244.4	1
245.1351	1
246.0864	1
246.625	1
247.5	1
249.5	1
250.5	1
250.9	1
251.2	1
251.6	1
252.3	1
253.4265	1
254.2	1
255.2	1
255.6	1
256	1
256.46	1
257	1
257.2	1
257.675	1
257.9	1
258.25	1
259	1
259.2	1
259.5	1
259.8	1
260.2	1
261.0154	1
261.3833	1
268.9	1
270.1	1
270.3	1
271.1933	1
271.95	1
272.6	1
272.8	1
273.1	1
273.475	1
274.125	1
274.4	1
287.6	1
287.8	1
288.1	1
288.75	1
289.2077	1
289.8	1
290	1

NAME: Testosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 289.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=MUMGGOZAMZWBJJ-YDJBNQETSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00106; CAS 58-22-0; LIPIDBANK SST0020;
Comment: PrecursorMz=289.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 239
38.8	1
39.1	1
40.98	1
41.21875	1
41.85	1
42.1	1
43.01346	1
44.9	1
45.2	1
50.4	1
51.1	1
51.4	1
51.7	1
52.7	1
53.16667	1
55.06031	6
55.9	1
57.04389	2
57.8	1
58	1
58.45	1
58.9	1
59.1	1
59.4	1
62.45	1
63.3	1
63.8	1
64	1
64.5	1
65.065	1
65.7	1
67.09855	11
69.09856	15
70	1
71.05755	1
71.75	1
72.1	1
72.3	1
73.225	1
74.1	1
74.85	1
75.1	1
76	1
77.07229	4
79.02445	59
81.08125	74
83.05095	48
85.09546	2
86.3	1
86.8	1
87.4	1
87.8	1
88.3	1
88.5	1
88.7	1
91.03472	26
93.07792	55
95.07513	56
97.07045	999
99	1
99.5	1
99.7	1
100.55	1
101.2	1
101.5	1
101.7	1
101.9	1
102.4	1
102.6	1
103.1294	1
105.0035	45
107.0677	46
109.0554	923
111.0329	4
111.95	1
112.6	1
113.2	1
113.6	1
113.9	1
114.8733	1
117.0835	7
119.0537	32
121.0683	33
123.0344	88
124.34	1
124.9742	1
126.2	1
126.4	1
126.9	1
127.2846	1
129.0441	5
131.1212	17
133.1325	19
135.0859	11
137.1013	4
139.15	1
139.4	1
139.7	1
140.05	1
140.4	1
141.1549	2
143.0976	10
145.0681	27
147.115	23
149.0975	12
150.3	1
151.0791	1
151.9	1
152.8	1
153.3267	1
155.0755	4
155.9907	1
157.136	15
159.0989	24
161.1034	16
163.1243	8
164.3	1
165.0529	1
166.2	1
167.1323	1
169.0929	6
171.0782	14
173.1393	8
175.1423	14
177.1657	8
178	1
178.4	1
179.2	1
180.2	1
180.9435	1
182.2479	1
183.1184	7
184.2543	1
185.1081	8
187.1397	14
189.1781	7
191.1886	1
192.55	1
193.0214	1
193.375	1
193.8	1
194	1
195.3286	1
195.9773	1
196.3	1
197.1634	10
198.3263	1
199.159	10
201.1317	9
202.2129	1
203.1	1
203.9	1
204.9	1
205.2647	1
205.9	1
206.2	1
206.5	1
207	1
207.325	1
208.05	1
208.9111	1
209.9	1
210.2	1
211.1003	8
213.2226	13
214.1214	1
215.1514	4
217.1325	1
218.054	1
219.1394	1
220	1
220.35	1
220.6	1
221	1
221.4	1
221.6	1
222	1
222.5	1
222.9143	1
223.2	1
223.7	1
224.1111	1
225.2138	3
226.3	1
226.6	1
227.1819	3
227.8	1
228.2823	1
229.201	3
229.9	1
230.1	1
230.3167	1
231.1228	1
231.9625	1
233.0867	1
235.325	1
235.9	1
236.2	1
236.9	1
237.4	1
238.0714	1
239.9	1
240.6	1
241.0429	1
241.6	1
242.6	1
243.2966	1
245.2274	1
246.122	2
247.1	1
247.4	1
249.5	1
251.325	1
253.2564	18
254.5	1
254.925	1
255.2	1
256.9294	1
258.3	1
259.176	1
260.15	1
261.1828	1
269	1
269.4	1
270.3	1
271.2547	9
272.3	1
273.1	1
274.1938	1
279.1	1
279.4	1
286.3	1
286.85	1
287.2	1
287.9	1
289.3099	15
290.1	1
290.3	1
290.8	1

NAME: Testosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 289.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=MUMGGOZAMZWBJJ-YDJBNQETSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00107; CAS 58-22-0; LIPIDBANK SST0020;
Comment: PrecursorMz=289.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 250
31.8	1
38.2	1
38.9	1
40.1	1
40.3	1
40.8	1
41.26667	1
42.3	1
43.275	1
43.6	1
45.1	1
50.9	1
52.3	1
52.8	1
53	1
53.2	1
53.6	1
54.25	1
54.5	1
55.06818	1
55.6	1
55.9	1
56.2	1
57.23243	1
57.95	1
59.1	1
59.3	1
62.3	1
64.7375	1
65.24167	1
66	1
66.4	1
67.12391	3
69.05281	2
70	1
70.83334	1
72.88	1
73.23333	1
74.3	1
75.2	1
75.5	1
75.75	1
76	1
76.95063	1
77.7	1
79.03127	12
81.08922	26
83.05231	46
85.12992	2
86.3	1
86.8	1
89.45	1
89.8	1
90.03	1
91.04014	6
93.09076	25
95.07674	42
97.06763	999
99.00417	1
99.7	1
100.5	1
101	1
101.3	1
101.8	1
102.2	1
102.4	1
102.7	1
103	1
104.9984	19
107.0658	35
109.0512	861
111.0363	4
113.1461	1
114.3	1
114.85	1
115.2	1
115.6	1
117.0525	3
117.855	1
119.0349	17
121.0592	36
123.026	70
124.4	1
125.031	1
125.8	1
126.8167	1
127.4	1
128.04	1
129.0559	2
130.05	1
131.1201	11
133.0945	16
133.9048	1
135.0924	17
137.0415	5
138.35	1
139.0731	1
140	1
140.6	1
141.1833	1
143.0765	8
145.0594	24
147.1172	31
149.1214	16
149.8	1
151.1111	2
152.0444	1
152.35	1
152.9	1
153.3	1
154.0667	1
155.0807	3
157.1325	15
159.1135	26
161.0929	28
163.1229	22
163.9	1
164.1	1
164.8656	1
165.2708	1
166	1
167.25	1
169.055	4
171.0682	22
171.9	1
173.1437	14
175.1358	33
177.1632	18
178	1
179.1256	1
180	1
180.5	1
180.9125	1
181.2	1
181.9	1
183.1478	9
185.1596	13
187.146	29
188.1	1
189.2015	24
190.3	1
191.1588	2
192	1
192.3333	1
193.115	1
194.3	1
194.9	1
195.2	1
196.15	1
197.1757	16
199.1917	20
200.0417	1
200.4	1
201.1436	19
202.3214	1
203.1	3
204.2	1
205.1326	2
206.3	1
207.0852	1
208	1
208.9167	1
209.2	1
211.133	14
212.2773	1
213.1928	28
215.1045	9
216.2	1
217.164	6
218.0256	1
219.1563	4
220.9	1
221.4	1
221.6	1
222.1	1
222.5	1
222.8	1
223.275	1
223.95	1
225.1812	6
226.3	1
226.6	1
227.2502	9
228.18	1
229.2	7
231.1485	3
232.06	1
232.4	1
233.1262	1
234.9	1
235.3	1
235.85	1
236.15	1
236.95	1
237.3	1
238.2327	1
238.7	1
239.4	1
239.65	1
240.2	1
240.4	1
240.65	1
241.4167	1
241.825	1
242.32	1
243.2719	5
245.3163	3
246.7	1
247.225	1
247.55	1
247.8	1
248.2	1
249.2	1
250.8	1
251.27	1
251.8	1
252	1
253.2691	84
254.2	1
254.4	1
254.775	1
255	1
255.3	1
255.8571	1
256.1833	1
257.1904	1
258.2	1
259.03	1
259.8	1
260	1
260.4	1
261.1802	2
263.3	1
268.975	1
269.6	1
271.2499	81
273.3	1
274.1286	1
275.1	1
279	1
279.2	1
284.1	1
284.8	1
285.55	1
285.8	1
286.2	1
287	1
289.3075	383
290.5	1
290.8	1

NAME: Testosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 289.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=MUMGGOZAMZWBJJ-YDJBNQETSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00108; CAS 58-22-0; LIPIDBANK SST0020;
Comment: PrecursorMz=289.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 267
38.6	1
39.2	1
40.9	1
41.5	1
42.3	1
42.7	1
43.25	1
44.8	1
45	1
52.1	1
52.8	1
53.25	1
54.2	1
54.5	1
54.9	1
55.1	1
56.55	1
56.8	1
57.3	1
64.8	1
65.4	1
66.2	1
67.05556	1
67.3	1
68.5	1
69.07714	1
70.5	1
70.7	1
71.1	1
71.45	1
72.2	1
72.5	1
72.9	1
73.325	1
76.1	1
76.4	1
76.8	1
77.1	1
77.4	1
78	1
79.00476	1
79.6	1
80	1
81.09933	2
83.05824	6
84.775	1
89.9	1
90.3	1
90.9913	1
91.6	1
91.85	1
93.08222	2
95.0679	5
97.05982	176
99.24444	1
99.8	1
100.75	1
102	1
102.9	1
103.3	1
103.7	1
103.9	1
104.9796	1
107.0876	3
109.0436	117
111.0069	1
112.2	1
113	1
113.6	1
114.7	1
115.4	1
116.15	1
116.5	1
117.1235	1
118	1
118.9729	1
121.0665	5
123.0314	10
125.0731	1
126.8	1
127	1
127.5	1
127.9	1
128.25	1
128.8	1
129.05	1
129.3	1
130	1
131.0953	1
131.8	1
133.1672	1
135.0388	3
137.0215	1
138.1	1
139	1
139.2	1
139.7	1
140.4	1
141	1
141.2	1
141.6	1
142	1
142.29	1
143.0758	1
145.0522	4
146	1
147.1057	5
149.0456	3
150.7563	1
151.1278	1
151.8	1
152.15	1
152.9	1
153.275	1
153.5	1
153.9	1
154.2	1
154.5	1
154.9245	1
157.1306	3
159.0815	5
159.7	1
160.2	1
161.1164	4
162.2444	1
163.0837	4
164.3	1
165.06	1
165.6	1
167	1
167.4	1
167.85	1
168.8381	1
169.1	1
171.0589	4
171.8	1
172.1	1
172.5	1
173.1295	3
174.3	1
175.1229	9
177.1998	3
178.1	1
178.4	1
179.0778	1
180.1	1
180.3	1
181	1
181.3	1
181.8	1
183.092	2
184.2667	1
185.1939	2
185.8417	1
187.1612	7
187.925	1
189.1688	11
191.0796	1
191.8	1
193	1
195	1
195.2	1
195.5	1
196.025	1
196.425	1
197.1472	5
198.1	1
199.1662	5
201.1596	4
202	1
202.2	1
203.1552	1
204.1	1
205.1429	1
206.4	1
207.3	1
208.9	1
209.6	1
210.2	1
211.0898	2
213.1927	8
214.475	1
215.1508	3
216	1
216.4	1
217.1471	2
218.1167	1
219.1994	3
220.4	1
221.3	1
222.8	1
223	1
223.2	1
224.0286	1
225.2068	2
226.3	1
227.2234	2
228	1
228.4	1
229.2203	3
230.04	1
230.35	1
231.2132	1
232.3	1
233.1095	1
234.8	1
235	1
237.5	1
238.1235	1
238.9	1
239.3	1
239.6	1
241.0667	1
241.65	1
242.5	1
243.3108	2
244.2	1
245.2403	1
245.9625	1
246.2	1
246.425	1
247.25	1
247.6	1
248.2	1
249	1
251.1	1
251.3733	1
253.245	44
254.1	1
254.6	1
255.4	1
256.14	1
257.1568	1
257.9	1
258.2	1
258.5	1
259.1	1
259.325	1
259.6	1
259.975	1
260.4	1
260.6	1
261.1732	1
268.3	1
268.8	1
269.325	1
271.2408	50
272.5	1
273.55	1
274.0182	1
274.65	1
279.1	1
280.3	1
282	1
283	1
284.55	1
285.3	1
285.7	1
286	1
286.34	1
287.0193	1
289.3025	999
290.9	1
291.5	1
291.9	1
292.1	1
292.6	1

NAME: Testosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 289.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=MUMGGOZAMZWBJJ-YDJBNQETSA-N
COLLISIONENERGY: 
FORMULA: C19H28O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00109; CAS 58-22-0; LIPIDBANK SST0020;
Comment: PrecursorMz=289.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 233
67.05	1
71.8	1
72.6	1
73.05	1
73.5	1
76.9	1
78.4	1
79	1
80.7	1
80.9	1
81.25	1
81.95	1
82.3	1
82.5	1
82.8	1
83	1
85.1	1
89	1
93.1	1
94.8	1
95.11666	1
95.93636	1
97.01722	3
105.8	1
106.9167	1
107.7	1
107.9	1
109.0679	2
109.7	1
110.5	1
110.8	1
111.2	1
117.4	1
118.4	1
119.1	1
120.945	1
121.8	1
122.1	1
122.9647	1
123.7	1
124.9	1
125.4	1
127.2	1
128.6	1
130.65	1
131.1333	1
132	1
132.5	1
132.8	1
133	1
133.2	1
133.55	1
134.3	1
135.0389	1
136.5	1
137.1	1
137.3	1
138.5	1
138.7	1
139	1
141.4	1
142.775	1
143.3	1
144.3	1
144.6	1
144.9	1
146	1
146.7	1
147.075	1
147.5	1
147.8	1
148.5	1
148.7	1
149.1235	1
150.6	1
150.9	1
151.3	1
154.6	1
154.8	1
155	1
155.3	1
156.4	1
156.9875	1
157.4625	1
158.1	1
159.2607	1
160	1
161.0586	1
161.6	1
162	1
163.1555	1
165	1
165.35	1
168.65	1
168.9	1
169.3	1
169.9	1
170.2	1
171.0636	1
172.3	1
173.1	1
173.45	1
174.1	1
175.1113	1
177.1091	1
177.5	1
177.7	1
178.9	1
179.3	1
180.7	1
180.9	1
181.5	1
183.0667	1
184.9	1
187.1247	1
187.8	1
188.3	1
189.1968	1
190.7	1
191.075	1
191.4625	1
191.7	1
193	1
193.2	1
195.3	1
195.5	1
196.4	1
197.0643	1
197.5	1
198.3	1
199.15	1
200.2	1
200.5	1
201.1044	1
203	1
203.3	1
204.725	1
205.25	1
205.5	1
206.7	1
207.1	1
207.35	1
208.7	1
209.1	1
209.3	1
210.4	1
211.275	1
212	1
213.1679	1
214.4	1
215.0615	1
216.2	1
216.4	1
217.0611	1
217.9	1
218.2	1
219.2	1
224.1	1
224.3	1
225.2191	1
225.5	1
225.9	1
227.3433	1
227.9	1
228.2	1
229.1921	1
230.3	1
231	1
231.3625	1
231.8	1
232.75	1
233.1	1
233.4	1
237.2	1
237.95	1
238.2	1
239.25	1
239.5	1
241.6	1
242.3	1
243.3	1
244.1	1
244.3	1
244.7	1
245	1
245.34	1
246.4	1
246.7	1
247	1
247.5	1
250.9	1
251.3	1
251.5	1
251.7	1
252.125	1
253.2467	5
254.5	1
255.5	1
255.9	1
256.1	1
256.4	1
257.1241	1
257.9	1
259	1
259.4	1
260.2	1
260.4	1
261.0667	1
262.3	1
267.7	1
269.1	1
269.3	1
269.6	1
270	1
270.3	1
271.2595	8
273.8	1
274	1
274.2	1
274.4	1
275.3	1
279.4	1
280	1
282.5	1
283.1	1
283.5	1
284.4	1
284.7	1
285.5833	1
289.2967	999
291	1
291.2	1
291.9	1

NAME: alpha-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-AWDGRILASA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00111; CAS 57-91-0;
Comment: PrecursorMz=255.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 220
37.7	1
38.2	1
39.1375	2
40.1	1
41.09036	32
42.1125	1
43.07063	25
43.9	1
44.4	1
45.05	1
46.6	1
49.1	1
49.9	1
50.2	1
50.5	1
51.16364	1
53.06882	23
55.06344	198
56	1
56.85556	1
57.26667	1
57.9	1
59	1
59.2	1
60.5	1
60.95	1
61.4	1
61.6	1
61.9	1
62.1	1
62.4	1
62.96087	1
65.10097	68
67.09741	478
69.11036	24
70	1
71.1	1
71.4	1
71.8	1
72.8	1
73	1
73.4	1
74.3	1
74.9353	1
77.052	221
79.03355	342
81.08321	174
83.1	1
84.2	1
85.35	1
85.8	1
86.1	1
86.5	1
87	1
87.5	1
88.05	1
91.0487	616
93.10749	55
94.09024	45
95.05864	91
96.4	1
97.2	1
97.85	1
98.75	1
99.2	1
99.6	1
100.125	1
101.2719	2
103.0614	188
105.019	642
107.013	286
109.1048	12
109.7	1
110	1
110.8	1
112.3375	1
115.042	853
116.0987	373
119.0966	14
120.1438	2
121.0444	14
121.85	1
122.6	1
123	1
123.25	1
124.1	1
127.0579	111
129.0614	105
131.0894	346
133.0685	273
133.8	1
134.34	1
134.8	1
135.0375	1
135.5	1
136.6	1
136.9	1
137.1714	1
137.575	1
141.1012	324
144.0337	999
147.0858	9
148	1
148.5	1
148.85	1
149.2	1
149.4	1
149.6	1
149.8	1
150.8286	1
151.2	1
151.9547	5
153.0881	4
154.0378	2
155.0694	12
157.0969	63
159.0827	204
160.1533	1
161.0364	1
161.6	1
162.8	1
163.1	1
163.65	1
164	1
165.0581	7
166.0862	3
167	1
169.0306	20
171.0238	4
171.8	1
172.3	1
173.2333	1
174.9	1
175.65	1
175.9	1
176.1	1
176.3	1
176.5	1
177.025	1
178.3333	1
179.0178	2
180.0846	1
180.44	1
180.9143	2
181.3538	1
181.835	1
182.2226	1
182.8429	3
183.2765	2
184.0684	2
184.9625	1
185.2	1
186.25	1
186.5	1
187.5	1
188.6	1
188.8	1
189.05	1
190	1
190.6	1
190.9	1
191.45	1
191.95	1
192.9	1
193.55	1
194.14	1
194.5	1
195.1	1
195.4	1
195.8625	1
196.2222	1
196.5	1
197.3	1
197.8	1
198.2417	1
198.5	1
198.8	1
199.0417	1
199.4	1
199.8	1
200	1
200.25	1
202.9	1
203.6	1
205	1
205.6	1
206.9	1
207.4	1
208.1	1
208.4	1
209.3	1
209.9	1
210.1	1
210.3	1
210.6	1
210.8	1
211	1
211.3	1
211.5	1
211.8	1
212	1
212.55	1
213.25	1
222.8	1
223.9	1
224.4	1
224.7	1
225.175	1
226.0714	1
226.9	1
238.2	1
238.6	1
239.2	1
239.5	1
240	1
247.2	1
252.1	1
253.4	1
254.25	1
255.6	1

NAME: alpha-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-AWDGRILASA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00112; CAS 57-91-0;
Comment: PrecursorMz=255.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 227
38.4	1
38.9	1
39.5	1
39.75	1
40.495	1
41.07852	11
43.09912	20
43.9	1
44.3	1
45	1
45.3	1
47.2	1
49.7	1
50	1
50.2	1
50.5	1
50.875	1
51.25	1
51.95	1
52.2	1
52.4	1
53.09205	7
55.06251	118
56.375	1
57.06364	1
57.3	1
58.1	1
58.87143	1
59.5	1
61.4	1
61.9	1
62.2	1
62.4	1
62.9	1
63.3	1
65.03669	22
67.08911	506
69.08126	61
70.5	1
73.4	1
73.8	1
74.1	1
74.65	1
74.95	1
75.3	1
77.06609	64
79.02161	158
81.08397	220
83.07375	4
83.7	1
85.5	1
86.9	1
87.3	1
87.7	1
88.1	1
88.4	1
88.775	1
91.04308	422
93.07427	65
95.05738	230
96.5	1
97.15	1
98.3	1
98.9	1
99.1	1
99.4	1
99.8	1
100.05	1
100.3	1
103.0477	68
105.0173	571
107.0281	212
109.0828	65
110.2	1
110.4	1
110.8	1
111.4	1
112	1
115.0415	351
116.0934	173
117.0486	44
119.0319	22
121.0382	33
122	1
123	1
123.325	1
124	1
124.2	1
124.45	1
124.9	1
125.2	1
127.0478	86
129.0578	92
131.0916	537
133.0652	670
134.3125	1
135.1719	3
136	1
136.55	1
136.8	1
137.2	1
137.6	1
141.0981	550
144.0307	999
145.0231	141
147.0693	32
148.1	1
148.8	1
149.2667	1
149.6	1
150.2	1
150.9571	1
152.1	5
152.9488	4
155.054	13
157.0859	71
159.0814	923
161.1078	4
161.95	1
162.4	1
162.6	1
162.8	1
163	1
163.2	1
163.4	1
163.8	1
164.92	4
166.176	2
167.0683	4
169.0278	38
171.1143	9
173.0941	12
174.3	1
175	1
175.4	1
176	1
176.2	1
176.9	1
178.3	1
179.1465	3
180.1333	1
181.1294	2
182.3631	1
182.8	1
183.1678	4
184.0716	6
185.0615	3
186.25	1
186.5	1
187.1	1
187.7	1
188.3	1
188.6	1
189	1
189.3	1
189.5	1
189.9	1
190.1	1
190.8	1
191.2	1
191.8	1
192.38	1
192.8	1
193.2	1
194.0667	1
195.1848	1
196	1
196.4357	1
197.1667	2
198.05	2
198.9	1
199.2	2
199.8	1
200	1
200.325	1
200.9	1
201.1	1
202.6	1
202.9	1
203.15	1
203.5	1
205.2	1
205.9	1
206.9	1
207.4	1
207.8	1
208.2	1
208.8	1
209.2333	1
209.7	1
210	1
210.3	1
210.9	1
211.1	1
211.36	1
212.1857	2
212.92	1
214.2	1
220.5	1
221.1	1
222.1	1
222.65	1
223.3	1
223.7	1
223.9	1
224.35	1
225.1	1
225.3667	1
226.24	1
226.85	1
227.3	1
227.6	1
235.8	1
237	1
238.15	1
238.9	1
239.5	1
239.95	1
240.3	1
241.3	1
252.6	1
253.4	1
254	1
254.3	1
254.5	1
255.0167	1
278.1	1

NAME: alpha-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-AWDGRILASA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00113; CAS 57-91-0;
Comment: PrecursorMz=255.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 225
38.85	1
39.8	1
40	1
40.5	1
40.87941	1
41.9	1
42.25714	1
43.08844	3
43.7	1
45	1
50.5	1
51.4	1
52.2	1
52.77	1
53.15833	1
53.76	1
55.04034	18
57.07241	1
57.9	1
58.65	1
59	1
59.2	1
59.4	1
61.3	1
62.4	1
63.1	1
63.5	1
63.7	1
64.2875	1
65.02437	2
67.09213	132
69.09492	30
70	1
70.2	1
70.85	1
71.3	1
71.6	1
72.2	1
72.5	1
73.1	1
74.3	1
74.7	1
74.9	1
75.44	1
75.875	1
77.05606	7
79.01839	19
81.08331	76
82.05556	1
83.085	2
83.7	1
84.2	1
84.5	1
86.3	1
86.5	1
88.3	1
89.2875	1
91.0419	48
93.07045	22
95.0483	134
97	1
98.5	1
99	1
99.5	1
99.9	1
100.2	1
100.5	1
103.0563	7
105.0209	96
107.0208	59
109.0749	89
110.5	1
110.9667	1
111.32	1
112.4	1
112.6	1
115.0242	32
116.1008	17
117.0701	13
117.8167	1
119.0144	7
121.0335	15
121.9	1
123.0409	2
124.55	1
125.4	1
127.0399	14
129.098	22
131.0922	179
133.0538	453
135.0973	7
135.95	1
136.2	1
136.8	1
137.2	1
137.525	1
138	1
138.6	1
141.0865	145
144.0274	206
145.0205	98
147.0761	35
148.075	1
149.1571	1
149.9	1
150.3	1
150.7	1
151.175	1
152.1	1
152.7	1
153.1146	1
153.7	1
155.0343	2
157.1143	29
159.0726	999
161.022	6
161.8	1
162	1
162.2	1
163.45	1
163.9	1
164.1	1
164.45	1
165.0625	1
165.7	1
166.104	1
167.0309	2
167.9	1
169.0471	13
170.1156	1
171.0686	6
173.0998	17
174.6286	1
174.9	1
175.2	1
175.4	1
176	1
176.2	1
177	1
177.5	1
177.725	1
178.2667	1
179.169	1
179.9	1
181.1031	1
181.825	1
183	1
185.0933	8
185.96	1
186.9905	1
187.3364	1
188.9	1
189.6	1
189.9	1
190.6	1
190.9	1
191.95	1
192.65	1
192.9333	1
193.4	1
193.8	1
194.2429	1
195.0211	1
196.1546	1
197.1586	1
197.9326	1
199.1459	10
200.3	1
200.85	1
201.1	1
201.3	1
201.6	1
202.1	1
203.2	1
204.9	1
205.1	1
206.9667	1
207.6	1
207.9	1
208.1	1
208.3	1
209.0364	1
209.8	1
210.2167	1
211.1417	1
212.1927	1
213.1557	2
214	1
214.5	1
219.6	1
220.65	1
221.1	1
221.6	1
222	1
222.3	1
223.1429	1
223.5	1
224.3	1
224.8	1
225	1
225.2	1
225.5	1
226.2476	1
227.2214	1
234.7	1
236.9	1
237.375	1
237.8	1
238.15	1
238.7	1
239	1
239.2	1
239.575	1
239.9	1
240.2857	1
240.9	1
241.4	1
251.4	1
252.25	1
253	1
253.6	1
253.9	1
254.275	1
255.2659	3
294.1	1

NAME: alpha-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-AWDGRILASA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00114; CAS 57-91-0;
Comment: PrecursorMz=255.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 225
41	1
42.6	1
43.07692	1
44.2	1
44.9	1
45.2	1
51.2	1
52.8	1
53.4	1
53.98333	1
55.02857	2
56.7	1
57.325	1
58.5	1
58.8	1
59.5	1
63.35	1
64.05	1
64.4	1
64.74444	1
65.3	1
65.5375	1
65.8	1
67.07642	25
69.07949	18
70.3	1
70.6	1
70.9	1
71.3	1
71.7	1
74.3	1
75.1	1
75.9	1
77	1
77.9	1
78.96788	3
81.04833	20
82.05625	1
83.04615	1
83.8	1
84.3	1
84.5	1
84.8	1
85.1	1
87.9	1
88.8	1
91.02973	5
91.9	1
93.08942	6
95.05012	83
96.1	1
96.3	1
97.08378	1
98.9	1
101.5	1
101.85	1
102.1	1
103	1
103.2545	1
103.7	1
104.0625	1
105.0184	11
107.0065	27
109.0711	103
109.9	1
111.0892	3
113.1	1
113.3	1
113.6	1
115.0545	2
116.0841	1
117.0909	1
117.7	1
118	1
118.4	1
119.1077	1
120.0462	1
121.0269	9
122.0375	1
123.0205	6
124	1
125	1
125.55	1
125.9	1
127.1133	1
127.8833	1
129.1248	2
131.1198	33
133.048	362
135.0787	14
136	1
136.2	1
136.7	1
137	1
137.4	1
141.1076	21
145.0216	74
147.1023	29
148	1
148.2857	1
149.1778	1
150.6	1
151	1
151.2	1
151.6	1
151.8	1
152	1
152.2	1
153.2	1
153.5	1
154	1
154.475	1
154.86	1
155.3	1
159.0717	999
161.0633	8
162	1
162.3	1
162.9	1
163.275	1
164.4	1
165.2	1
166	1
166.3	1
166.975	1
167.5	1
167.9	1
168.2444	1
169.0184	3
169.8	1
170.05	1
171.0562	2
173.1061	22
174.7	1
175.0333	1
175.9	1
176.8	1
177.15	1
178.5	1
178.9	1
179.2	1
179.9	1
180.2	1
180.525	1
181.1591	1
182.4	1
182.675	1
182.9667	1
185.0845	9
186	1
186.4	1
187.1526	1
188.7	1
189.5	1
190.4	1
190.8	1
191.3	1
192	1
192.4	1
192.7	1
193	1
193.3	1
193.8	1
194.9929	1
196.2867	1
196.9548	1
199.1123	11
200.0542	1
200.775	1
201.1333	1
201.4	1
202.1	1
203.3	1
203.9	1
205.1	1
206.9	1
207.4	1
207.9	1
208.1	1
208.35	1
208.8733	1
209.4	1
209.6	1
209.9286	1
210.3	1
211	1
211.2	1
212.2219	1
213.1568	4
213.9833	1
214.2375	1
218.9	1
219.4	1
221.7	1
221.9	1
222.275	1
222.5	1
223.0571	1
223.4	1
224.2	1
225	1
225.4154	1
226.1541	1
227.2074	2
233.7	1
235.3	1
235.9	1
237.1444	1
237.9	1
238.25	1
238.6	1
238.8	1
239	1
239.25	1
239.7	1
240.3	1
244.3	1
251.8	1
252.1	1
252.8	1
253.2	1
253.5	1
253.89	1
255.2494	67
256.6	1

NAME: alpha-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-AWDGRILASA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00115; CAS 57-91-0;
Comment: PrecursorMz=255.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 220
38.8	1
39.2	1
41.05	1
41.35	1
43	1
52.8	1
53	1
53.4	1
55.06818	1
55.7	1
56.55	1
56.8	1
57.3	1
61.8	1
64.3	1
64.5	1
64.7	1
65	1
65.5	1
67.09451	3
67.9125	1
69.07108	4
70.4	1
71	1
74.9	1
76.6	1
76.86667	1
77.3	1
78	1
78.2	1
79.08928	1
79.6	1
81.10195	5
82.93	1
83.33334	1
84.8	1
89.1	1
89.3	1
89.75	1
90.15	1
90.925	1
91.31667	1
92	1
92.6	1
93.16053	1
95.05505	38
96.3375	1
97.17222	1
98.4	1
99.2	1
100.8	1
101.1	1
101.7	1
102.1	1
103.125	1
103.4	1
104.1	1
105.06	1
107.0196	8
109.0734	56
111.0716	5
112.7	1
113.7	1
114.9467	1
116.1	1
116.3	1
117.0167	1
117.4	1
117.65	1
118	1
118.3	1
118.9	1
119.2	1
121.0458	3
123.0264	6
123.9	1
124.9	1
125.3	1
126.25	1
126.74	1
127	1
127.9	1
128.3	1
128.8125	1
129.29	1
131.1599	4
133.0474	249
135.0443	13
135.85	1
137.1	1
137.3	1
138.7	1
139.3	1
139.75	1
141.0408	2
141.9	1
142.9714	1
145.0219	43
147.0904	19
149.1261	1
150.1	1
150.6	1
150.9	1
152	1
152.7	1
153.3	1
153.7	1
153.9	1
154.2	1
154.8333	1
155.14	1
159.0591	790
161.0832	6
161.8	1
162	1
162.2	1
162.6	1
163.2	1
164.6	1
164.9	1
165.1	1
165.5	1
166.6	1
167.1	1
167.3	1
167.7	1
168.1	1
168.3	1
169.0023	1
169.8	1
170.225	1
170.81	1
173.0955	27
174	1
174.3	1
174.5	1
174.8125	1
175.1167	1
177.2	1
178.9	1
179.1	1
179.6	1
179.95	1
180.8	1
181.4	1
181.9	1
182.1	1
182.95	1
183.2	1
184	1
185.0954	5
186.075	1
186.4	1
187.0805	1
188.7	1
191.4	1
192.1	1
193	1
193.9	1
194.6	1
195.1083	1
195.7	1
195.9	1
196.55	1
197.1118	1
197.4	1
197.7	1
197.9727	1
199.1047	14
200.2	1
200.4	1
201.1	1
201.45	1
202.2	1
203	1
203.9	1
204.7	1
205.4	1
207.9	1
208.25	1
209.1	1
209.8	1
210.3	1
210.9462	1
211.9812	1
212.3414	1
213.1571	4
214	1
214.55	1
219	1
219.5	1
221	1
221.6	1
221.9	1
222.3	1
223.0746	1
223.9	1
224.7833	1
225.23	1
225.9733	1
227.2185	1
228	1
236.3	1
237.2577	1
238.1	1
239	1
239.9556	1
240.4286	1
240.9	1
245.35	1
246	1
248.7	1
248.95	1
249.8	1
251.3	1
252.125	1
252.74	1
255.2312	999
257.1	1
258.1	1

NAME: alpha-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-AWDGRILASA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00116; CAS 57-91-0;
Comment: PrecursorMz=255.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 150
57.1	1
66.8	1
67.25	1
68.75	1
69.05	1
69.3	1
69.6	1
80.4	1
81.1	1
83.35	1
90.7	1
91.2	1
92.8	1
93.3	1
93.6	1
94.1	1
94.3	1
95.06847	1
95.95	1
96.4	1
96.75	1
97.2	1
97.4	1
104.75	1
105.4	1
106.1	1
106.4	1
106.8667	1
107.2	1
107.5	1
107.8667	1
109.0942	1
110.05	1
111	1
111.2	1
114.7	1
117.3	1
118.9	1
119.1	1
120.8353	1
122.1	1
123.0708	1
124.7	1
126	1
126.5	1
127.8	1
128.8	1
129.1	1
129.35	1
129.9	1
130.15	1
131.2643	1
133.0488	14
134.1833	1
135.1396	1
139.05	1
140.25	1
140.7	1
141	1
142.8	1
143.2333	1
143.7	1
143.9667	1
144.9986	2
145.8	1
146	1
147.0694	1
148.2	1
148.7	1
148.9	1
149.1333	1
149.5	1
155.5	1
155.7	1
156.3	1
159.0587	69
161.1031	1
164.7	1
168.6	1
169	1
169.2	1
170.8	1
171	1
171.325	1
171.84	1
173.0557	3
174.8	1
175.1	1
179.3	1
180.6	1
181.3	1
182.8	1
183.05	1
184.1	1
185.0793	1
186.1	1
186.9	1
187.225	1
194.6	1
194.8	1
195.1286	1
195.7	1
196.9	1
197.4	1
197.6	1
198.1	1
199.1441	2
200.35	1
200.6	1
201	1
201.4	1
204.4	1
207.8	1
208.9	1
211.3	1
211.6	1
211.8	1
212	1
212.2	1
213.1711	1
219.15	1
220.9	1
221.8	1
222.1	1
223.2043	1
224.5	1
225	1
225.3	1
226.05	1
226.5	1
227	1
234.7	1
235.9	1
237.0625	1
238.1	1
238.9	1
240.6	1
246.9	1
248.6	1
249.4	1
250.1	1
250.5	1
250.9	1
251.4	1
251.9	1
252.1	1
252.5	1
255.232	999
256.6	1
273.4	1

NAME: Brassicasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 381.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=OILXMJHPFNGGTO-FQRXBOAXSA-N
COLLISIONENERGY: 
FORMULA: C28H46O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00118; CAS 474-67-9; LIPIDBANK SST9065;
Comment: PrecursorMz=381.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 353
37.3	1
38	1
38.25	1
38.8	1
39	1
39.9	1
40.1	1
41.076	40
41.88	1
43.07783	125
43.8	1
44	1
44.35	1
49.7	1
50.7	1
51.1	1
51.4	1
51.7	1
52.15	1
52.4	1
53.09167	3
53.8	2
55.07045	359
57.12402	277
57.9	1
58.4	1
58.6	1
59.1	1
61.1	1
62.1	1
63.3	1
63.6	1
64.1	1
64.4	1
64.78667	2
67.12844	457
69.09196	795
71.12173	98
72.3	1
72.55	1
72.8	1
75.3	1
75.5	1
75.91818	2
77.07156	46
79.03468	412
81.10375	999
83.107	268
84.3	1
85.13333	7
87.3	1
88	1
88.2	1
88.7	1
88.97778	1
89.4	2
91.0544	428
93.09411	714
95.0556	861
97.18187	52
100.1	1
100.7	1
101.1	1
101.3	1
101.84	1
102.1	1
105.0429	700
107.034	442
109.0953	374
110.1286	1
110.9765	2
111.8	1
113.75	1
115	14
117.0601	133
119.0659	437
121.0764	187
123.0938	51
123.9	1
125	1
125.2	1
125.4	1
125.9	1
126.6	1
126.9688	2
129.061	75
131.1251	243
133.1293	234
135.1123	105
136	1
136.3	1
136.8438	2
137.208	4
139	1
139.2	1
139.875	1
140.1	1
140.5786	2
141.1539	7
143.0813	120
145.0876	362
147.1544	250
147.9	1
149.1584	43
149.8	1
150.975	1
151.2	1
151.5	1
152.1	1
152.35	1
153.375	1
153.7	1
154.025	1
155.1468	11
157.1136	93
159.1135	274
161.1226	111
162	1
162.2	1
163.2066	15
163.9	1
164.6	1
165.4	1
165.9	1
166.2	1
166.5	1
167.2	1
167.475	1
167.93	1
168.3	1
169.1252	21
171.0896	72
173.2013	112
174	1
175.174	22
176.1	1
176.8	1
177	1
178.9	1
179.1	1
180	1
180.4	1
180.8	1
181.1	1
181.35	1
181.7	1
182	1
183.1692	23
185.1228	87
186.1701	18
187.1521	70
188.1	1
189.2165	14
190.9	1
191.4	1
191.6	1
191.8	1
192.3	1
192.9	1
193.3	1
194.1	1
194.9	1
195.4	1
195.6	1
196.2286	2
197.1604	17
199.1814	77
200.2085	8
201.1718	54
202.075	1
202.3	1
203.1	2
203.7	1
203.9	1
204.8	1
205	1
205.5	1
206.2	1
206.95	1
207.4	1
208.9	1
209.1	1
209.3	1
209.5	1
210.2	1
210.6	1
211.1207	17
213.2125	53
214.2	2
215.1904	27
215.9	1
216.55	1
217.3	1
217.5167	1
218	1
219	1
219.3	1
219.5	1
222.4	1
222.6	1
222.8	1
223.1	1
223.5	1
224.5	1
225.135	6
225.9	1
226.1	2
226.5	1
227.2547	25
228.1	1
229.25	6
230.1	1
230.4	1
230.8	1
231.1667	1
231.4	1
231.7	1
232.2	1
232.9	1
233.2	1
233.6	1
233.9	1
235.2	1
236.1	1
236.4	1
236.75	1
237.2	1
237.8	1
238.1	1
239.2987	22
240.3333	2
241.1836	17
242.125	1
242.45	1
243.1846	2
243.6	2
243.8	1
244.25	1
244.7	1
245	1
245.2	1
245.425	1
245.8	1
246.8	1
247.2	1
247.5	1
250.5	1
251.2	1
251.8	1
252.4	1
253.32	4
254.1556	3
255.1129	4
256.1	1
256.35	1
256.6	1
256.9	1
257.3	1
258.2	1
259.3	1
259.6	1
260.4	1
261.5	1
263.3	1
263.9	1
264.2	1
265	1
265.225	1
265.7	1
266.05	1
266.5	1
267.0445	3
267.5625	2
267.9	1
268.2	1
269.2818	3
270.975	1
271.5333	1
272.6	1
273.45	1
278	1
278.35	1
279.15	1
279.8	1
280.5	1
281.1	2
281.4	1
281.7	1
281.9	1
282.2	1
282.6	1
283.6	1
284.8	1
285	1
285.6	1
291.2	1
292	1
293	1
293.3	1
294	1
294.3	1
294.7	1
295.1	1
295.3	1
295.5	1
295.95	1
296.5	1
297	1
297.375	1
297.75	1
298.1	1
299.05	1
299.6	1
302.1	1
304.2	1
305.1	1
307.2	1
308.3	1
309	1
309.2	1
309.4	1
309.6	1
310.05	1
311.1	1
311.3	1
311.65	1
314.9	1
318.4	1
320.7	1
321.9	1
322.9	1
323.2	1
323.5	1
324.3	1
324.7	1
325.3	1
326.6	1
329	1
333.4	1
337	1
337.25	1
338.6	1
339.35	1
351.1	1
351.55	1
353.3	1
353.7	1
366.2	1
366.7	1
379.6	1
381.2	1
381.5	1
381.9	1

NAME: Brassicasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 381.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=OILXMJHPFNGGTO-FQRXBOAXSA-N
COLLISIONENERGY: 
FORMULA: C28H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00119; CAS 474-67-9; LIPIDBANK SST9065;
Comment: PrecursorMz=381.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 327
39	1
39.9	1
40.1	1
40.5	1
41.17879	7
43.06492	54
44.1	1
44.4	1
49.8	1
50.9	1
51.9	1
52.3	1
53	1
55.05458	212
55.97083	5
57.12595	275
58.4	1
59.8	1
64.5	1
65.15	3
67.10542	290
69.08492	921
71.09578	143
72.1	1
72.35	1
75.1	1
75.3	1
76.05	1
77.04359	16
79.0405	236
81.09566	995
83.09435	436
83.8	4
85.16544	27
86.1	1
87.9	1
88.4	1
88.7	1
88.9	1
89.2	1
89.7	2
91.03628	219
93.08012	597
95.05366	999
97.08623	117
98	1
98.3	1
99.3	1
101	1
101.45	1
102	1
102.5	1
102.8375	3
103.2937	6
103.7667	5
105.0457	618
107.0273	601
109.097	677
111.0828	19
112.1	1
113.3	1
114.3	1
114.9636	4
115.3857	3
116.0636	4
117.0558	91
119.0518	444
121.0891	301
123.0619	129
124.25	1
124.5	1
124.775	1
125.3714	1
126.96	1
127.35	1
128.0929	3
129.0468	51
131.13	239
133.1289	324
135.1002	347
136.3	1
136.5	1
136.9931	12
139.05	1
140.1	1
140.9818	2
141.3	1
143.0849	80
145.0862	410
147.1229	479
148.0688	10
149.1259	161
150.4	1
151.1933	6
151.8	1
152.9	1
153.1	1
154.2	1
154.8625	3
155.2	5
155.6917	2
157.143	125
159.1064	485
161.1249	368
162.1167	1
163.1707	54
164.1	1
164.35	1
165.0909	4
166.1	1
166.775	1
167	1
167.2	1
167.9	1
169.1464	6
170.185	4
171.067	93
173.1457	335
174.25	5
175.1033	109
176.3	1
177.1	14
177.6	2
178.5	1
178.7	1
179.05	1
179.35	2
180.1	1
180.8	1
181.1	1
181.8	1
183.2136	9
183.8857	6
185.1777	145
187.1143	186
189.1818	84
190.4	1
191.16	7
192.9	1
193.3	1
193.9	1
194.8	1
195	1
195.6	1
196.1667	1
196.5	1
196.9857	8
197.331	6
199.181	157
201.1635	186
203.1747	32
204.3	1
204.6	1
205.2179	6
206.5	1
207.1	1
207.3	1
207.9	1
208.85	1
209.2	1
209.85	1
210.175	1
210.8	4
212.3378	15
213.1757	176
214.1564	16
215.1877	108
216.1	1
216.3	1
217.2793	12
219	2
221.4	1
223.1	1
223.3	1
223.5	1
223.8	1
224.1	1
224.4	1
225.1739	9
226.219	8
227.2167	87
229.2697	35
230	1
230.2	1
231.16	6
232.45	1
233.04	1
233.6	1
235.1	1
235.5	1
236.9	1
238.2	1
238.4	1
239.2209	27
240.0136	4
241.2309	94
242.1	1
242.35	1
243.3137	15
244.2	1
245.1125	3
245.5625	3
247.05	1
247.3	1
247.6	1
249.2	1
250.3	1
251.1	1
252.2	1
253.2807	6
254.1816	15
255.2389	58
256.7	1
257.2512	8
258.1	1
258.5	1
258.8	1
259.2429	3
259.625	2
260.7	1
261	1
261.4	1
262.3	1
264.5	1
265.05	1
265.6	1
265.8	1
266.6	1
266.8	1
267.1886	7
268.1636	2
269.2811	30
270.5	1
271.16	8
271.4412	7
271.9	1
272.3	1
273.28	4
275.5	1
276.9	1
277.8	1
278.05	1
278.4	1
279	1
279.2	1
279.4	1
280.25	1
280.6	1
281.28	2
281.875	1
282.1714	1
283.2541	12
283.95	1
284.5	1
285	3
285.36	11
286.1	1
286.3	1
286.95	1
287.2	1
287.5	1
291	1
293.1	1
293.3	1
294	1
294.3	1
295.1	1
295.5	1
296	1
296.3	1
297.3439	23
299.3	3
299.6	3
302	1
303.2	1
304.7	1
306.9	1
307.3	1
308.5	1
309.2	1
309.5	1
309.7	1
310.1	1
310.3	1
311.4677	13
312.4	1
312.6	1
313.5	1
313.9	1
320.2	1
321	1
322.8	1
323.05	1
323.3	1
323.5	2
324	1
324.3	1
325.25	5
326.5	1
326.9	1
335.2	1
336.2	1
336.6	1
337	1
337.4	1
337.6	1
338.2	1
338.6	1
339.2	1
339.4	1
339.6	1
347	1
347.9	1
350.4	1
350.8	1
351.325	1
351.6	1
352.8	1
353.05	1
353.5	1
353.7	1
361.9	1
365.75	1
366.3	1
380.5	1
380.8	1
381.4051	40

NAME: Brassicasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 381.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=OILXMJHPFNGGTO-FQRXBOAXSA-N
COLLISIONENERGY: 
FORMULA: C28H46O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00120; CAS 474-67-9; LIPIDBANK SST9065;
Comment: PrecursorMz=381.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 324
38.9	1
39.1	1
39.3	1
40.6	1
40.95625	4
41.3	1
41.7	1
42.3	1
43.04632	22
43.7	1
51	1
51.9	1
52.7	1
52.9	1
53.275	1
53.5	1
55.07305	78
57.12385	257
58.3	1
58.7	1
61.3	1
62	1
63.3	1
64.2	1
64.6	1
64.9	2
65.1	1
65.33334	2
67.10438	149
69.07325	965
71.12026	126
73	1
75.7	1
76.91177	8
78.03	2
79.0172	103
81.08436	732
83.09044	462
85.1177	71
86	1
88.6	1
88.9	1
89.575	1
90.02727	3
91.0322	110
93.0925	403
95.05549	999
97.10559	208
98.1	1
98.35	1
99.1	1
99.8	1
100.2	1
101.1	1
102	1
103.0667	3
103.4	2
103.7381	5
105.0517	357
107.023	515
109.0779	799
111.0904	77
112.1	1
113	1
113.4	1
115.1	1
115.3	1
115.8	1
117.0105	27
119.0437	310
121.0952	388
123.0612	267
124.1	1
125.0244	21
125.9	1
126.1	1
126.75	1
127.1	1
127.84	1
128.1625	2
129.1408	18
131.1	171
133.1099	398
135.0846	557
137.044	62
137.9	1
138.4	1
138.9125	2
139.3	1
139.6	1
140.625	1
140.9	1
141.1	1
141.375	1
142.1125	2
143.0297	42
145.0864	428
147.1261	848
149.1262	422
150.3	1
151.1221	28
152	1
152.2	1
152.85	1
153.1	1
153.9	1
154.4	1
155.2	1
155.4	1
155.7667	1
156.2087	5
157.1424	92
159.1218	694
161.1088	811
162.0846	3
163.1706	198
164.9405	9
166.9	1
167.1	1
167.85	1
168.1	1
168.3	1
168.675	1
169.1	2
169.35	3
169.8	1
171.0792	78
173.1555	555
174.2	4
175.1075	262
176.2	2
176.4	1
177.1964	77
178.24	1
179.241	14
180.45	1
180.7	1
181.1	1
181.3	1
182	1
182.35	1
183.1909	5
185.1497	148
187.1185	396
189.1959	250
190.1	1
190.3	1
191.1552	36
192	1
193.125	7
193.8	1
194.95	1
195.3	1
195.8	1
196.3	1
197.09	9
197.4231	3
197.8	2
198.0389	4
199.1931	223
201.1409	469
203.1894	180
204.4	1
205.3147	16
205.9	1
206.4	1
207.3	7
207.7	1
208.4	1
208.9	1
209.4	1
209.9	1
210.4	1
211.2312	7
213.1688	362
215.2123	401
216.4	1
217.2823	66
218	1
219.1832	23
220	1
220.9	2
221.1462	6
221.8	1
222.4	1
222.9	1
223.9	1
225.0536	7
227.2272	223
229.2061	145
230.15	2
231.2455	49
232.2	1
232.6	1
233.2746	29
235.2	1
237	1
237.5	1
238	1
239.2632	22
241.2427	307
242.1	2
243.316	70
244.3	1
245.28	58
247.2839	14
248.1	1
248.8	1
249.3	1
249.5	1
250.7	1
251.4	1
251.7	1
252.15	1
252.5	1
252.9875	4
253.3261	11
255.2842	294
256.3375	4
257.2434	57
258.1	1
258.325	1
259.4281	27
260.4	1
260.75	1
261	1
261.3375	2
261.8	1
265.6	1
266	1
266.6	1
267.2928	7
269.2846	127
270.2167	1
271.2526	113
272.4	1
273.3	42
275.35	1
277.6	1
279.2	1
279.6	1
280.6	1
281	2
281.3235	4
282.2765	8
283.2984	88
284.1	1
285.3063	59
286.1	1
287.437	6
288.9	1
289.2	1
293	1
294	1
294.6	1
295	1
295.4286	3
296	3
297.3174	246
298.1	1
298.4	1
299.305	74
300.1	1
300.3	1
301.05	1
301.3	1
301.7	1
304.6	1
307.2	1
309.3	1
309.7333	1
310	1
310.2167	1
311.3255	86
312.1	1
312.4667	1
313.313	5
315.4	1
315.6	1
316.7	1
319.1	1
319.3	1
320.9	1
321.1	1
321.5	1
322.8	1
323.15	2
323.5	1
323.75	1
324	1
324.7625	2
325.4642	22
326.4	1
326.6	1
327.1	1
327.3	1
327.5	1
328.5	3
332.9	1
334.9	1
335.5	1
337	1
337.4	1
337.6	1
338.2	2
339.3684	9
340.2	1
340.5	1
340.7	1
351.3	1
351.5	1
352.1	1
352.3	1
352.55	1
353.3667	2
362.8	1
363	1
365.4	1
366.3813	7
379.3	1
380	1
381.4081	593
382.3	1
382.6	1

NAME: Brassicasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 381.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=OILXMJHPFNGGTO-FQRXBOAXSA-N
COLLISIONENERGY: 
FORMULA: C28H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00121; CAS 474-67-9; LIPIDBANK SST9065;
Comment: PrecursorMz=381.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 336
39.1	1
40.7	1
41.03333	1
42.4	1
42.97857	1
43.6	1
53.4	1
53.8	1
54.2	1
55.12759	3
55.9	1
57.05895	18
58	1
64.7	1
65.1	1
65.5	1
65.85	1
66.1	1
67.10166	6
69.08486	116
70.24	1
71.1135	9
72.1	1
72.4	1
72.8	1
73.3	1
75.6	1
76.3	1
76.5	1
76.875	1
77.225	1
77.8	1
78.97436	4
79.78182	1
81.08648	58
83.10018	54
85.07011	8
87	1
89.4	1
89.8	1
90.125	1
90.4	1
91.01698	5
91.875	1
93.06378	18
95.03506	93
97.06404	30
97.9	1
98.4	1
98.8	1
99.26	1
101.6	1
102.1	1
102.4	1
103.2667	1
103.6	1
105.0212	19
107.0318	47
109.0727	103
111.0625	21
112.1	1
112.3	1
113.15	1
114.6	1
114.9	1
115.2	1
115.6	1
116	1
116.2	1
117.0048	2
119.0859	23
120.3	1
121.1024	48
122.0074	1
123.0638	47
125.1086	29
126.05	1
127.075	1
127.95	1
128.2	1
128.4	1
128.825	1
130	1
131.1393	13
133.1066	43
135.0891	102
137.1592	21
137.9	1
138.1	1
139.0545	1
140.7	1
141.1	1
141.7	1
142.2	1
142.45	1
143.0585	3
143.88	1
145.0871	40
147.1251	135
149.108	106
149.9	1
151.1528	10
151.8	1
152.1	1
152.5	1
152.9	1
153.2	1
153.5	1
155.1333	1
155.5	1
155.75	1
156.1	1
157.1504	6
159.1024	109
161.0957	179
163.1387	62
164.0818	1
165.1525	13
166.2	1
166.9	1
167.1	1
167.85	1
168.4	1
168.7	1
169.225	1
169.5	1
170.3	1
171.0551	5
171.7	1
171.9	1
173.1417	85
174.0375	1
175.1144	65
177.2093	33
178	1
178.3	1
179.2859	12
180	1
180.4	1
181	1
182.7	1
182.925	1
183.32	1
183.7	1
184	1
185.1625	21
187.1527	85
189.1759	74
191.1222	18
192	1
192.2	1
192.575	1
193.1945	9
194.7	1
195	1
196.2	1
196.4	1
197.05	1
197.5	1
197.8	1
198.3167	1
199.1808	40
201.1557	114
203.1835	58
204	1
204.3	1
205.2287	12
205.9	1
206.2	1
207.1645	5
208.2	1
208.9	1
209.5	1
211	1
211.2	1
211.4	1
212	1
213.1808	54
215.1776	108
216.47	1
217.1975	34
219.2298	19
220.4	1
221.1945	9
222	1
222.8	1
223.2	1
223.6	1
224	1
224.6	1
225.3	1
225.8	1
227.2086	44
228.1917	1
229.1983	46
229.9	1
230.4875	1
231.219	23
232.1	1
232.5	1
233.2527	21
235.1636	1
235.6	1
235.9	1
237.25	1
237.6	1
239.0313	2
239.4882	1
240.0833	1
241.286	85
243.3266	19
244.15	1
244.5	1
245.296	24
246.5	1
247.3064	13
249	1
249.45	1
250.9	1
251.3	1
251.6	1
252.855	1
253.175	1
255.2698	110
256.2258	1
257.3004	25
258.2	1
258.5667	1
259.3312	21
260.3	1
261.3308	1
264.2	1
265.15	1
265.4	1
265.6	1
267.1667	1
267.6	1
268	1
268.375	1
269.2731	35
271.2761	52
273.3829	19
274.25	1
275.3	1
275.625	1
278.2	1
278.9	1
279.4	1
279.6	1
280.1	1
281.3375	1
282.19	1
282.4562	1
283.2874	44
284.4	1
285.3545	26
286.325	1
287.3231	2
287.9	1
289.1	1
289.5	1
290.6	1
292.1	1
293.3	1
293.6	1
294.4	1
295.175	1
295.7	1
297.3189	170
299.3306	40
300.25	1
301.5	1
305.9	1
306.9	1
308	1
309.1	1
309.6	1
310.1	1
311.326	57
312.2	1
312.4	1
312.7	1
313.4133	2
314.9	1
315.3	1
315.6	1
319.8	1
320.5	1
321.4	1
321.7	1
322.8	1
323.2	1
323.5	1
323.8	1
324.1	1
324.4	1
325.3715	15
326.2	1
327.2	1
327.6	1
331.1	1
337.15	1
337.9	1
338.5	1
339.4207	4
340.2	1
345.5	1
348	1
348.9	1
349.3	1
350.2	1
350.7	1
350.9	1
351.1	1
351.3	1
352.2	1
352.7	1
353.3222	1
363.3	1
363.8	1
365	1
365.2	1
365.8	1
366.4175	2
366.9	1
373.4	1
376.2	1
376.7	1
378.75	1
379.17	1
379.5625	1
380.1	1
380.3	1
381.4084	999
382.6	1
388.1	1

NAME: Brassicasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 381.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=OILXMJHPFNGGTO-FQRXBOAXSA-N
COLLISIONENERGY: 
FORMULA: C28H46O
RETENTIONTIME: 0.82095
IONMODE: Positive
Links: MassBank FFF00122; CAS 474-67-9; LIPIDBANK SST9065;
Comment: PrecursorMz=381.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 347
41.5	1
42.75	1
43	1
43.45	1
53.6	1
55.1	1
55.8	1
56.1	1
57.09022	2
57.8	1
63.2	1
66.15	1
66.45	1
66.908	1
67.6	1
67.8	1
69.07714	6
70	1
70.3	1
70.5	1
71.10833	1
72.7	1
76.1	1
76.5	1
76.9	1
77.375	1
77.6	1
78.65	1
79.2	1
79.8	1
80	1
81.05681	4
82	1
83.06208	4
83.9	1
84.15	1
85.2	1
90.9	1
91.2	1
92.1	1
92.71	1
93.12	1
93.875	1
94.1	1
94.3	1
95.01063	6
96.1	1
97.11875	2
98.1	1
98.4	1
98.85	1
99.125	1
100.9	1
104	1
104.3	1
104.975	1
105.7	1
106.9774	2
107.7667	1
108	1
109.0631	7
110	1
110.2667	1
111.1861	3
112.1	1
112.7	1
112.9333	1
114.7	1
116.9	1
117.4	1
117.75	1
118.2	1
119.0258	1
121.0676	5
121.8667	1
123.0437	5
125.0906	14
125.8	1
126.4	1
126.6	1
127	1
127.35	1
127.8	1
128.8	1
129.1	1
129.5	1
129.8	1
130.15	1
131.1413	1
131.8	1
132.1	1
133.1349	3
135.088	14
137.1242	3
138	1
138.3	1
138.8333	1
139.1	1
139.7	1
140.5	1
141	1
141.3	1
141.55	1
141.8	1
142.4	1
142.6	1
142.85	1
143.2	1
143.4	1
143.8	1
144.25	1
145.1151	3
147.118	15
148.0833	1
149.1333	11
150	1
150.2	1
151.0907	2
152.8	1
153.1667	1
153.55	1
155.15	1
155.6	1
156	1
156.3	1
156.8	1
157.32	1
157.6	1
159.0696	13
161.0977	21
163.1316	8
164	1
164.3	1
165.1065	2
165.9	1
166.9	1
167.35	1
169.25	1
169.6	1
170.1	1
170.6	1
171.0667	1
171.4	1
171.7	1
171.9	1
173.1631	9
174.2	1
175.1341	8
175.9	1
176.2	1
177.1941	4
179.0583	1
180.65	1
180.9	1
181.3	1
182.8	1
183.1	1
183.5	1
184.15	1
185.1152	2
185.9	1
186.3	1
187.1329	12
187.825	1
189.1851	9
190.3	1
191.1882	1
191.9	1
192.2	1
192.4	1
193.1425	2
195.2	1
196.8	1
197.2	1
197.8	1
199.1586	2
201.167	16
203.1622	11
204.4	1
205.1811	3
206.4	1
207.288	2
209	1
209.55	1
210.8	1
211.05	1
211.3	1
211.65	1
212.45	1
213.1828	8
214.36	1
215.167	12
217.2179	6
219.192	5
220.05	1
221.2622	3
223.1	1
224.95	1
225.2	1
225.4	1
225.7	1
226	1
227.1943	6
228	1
228.225	1
229.1939	7
230	1
230.5	1
231.1409	2
232	1
232.5	1
233.2563	3
234.5	1
234.7	1
235.2667	1
235.6	1
235.9	1
237.2	1
238.85	1
239.1	1
240.1	1
241.2371	13
242.4	1
243.3235	4
244.1	1
244.575	1
245.2826	5
246.5	1
247.2446	5
249	1
249.2	1
252.2	1
252.7	1
252.975	1
253.3118	1
254.3676	1
255.2838	32
256.3294	1
257.2749	7
258.3	1
259.339	4
260.15	1
260.45	1
261	1
261.3571	1
261.9	1
262.9	1
263.4	1
263.6	1
266.8	1
267.2	1
267.4	1
267.7	1
268.1	1
269.2482	7
271.2641	11
273.3463	3
275	1
275.55	1
279.05	1
279.6	1
281.4	1
282.1	1
283.3004	9
284.2	1
284.6	1
285.3247	6
286.3	1
286.6	1
287.46	1
288.8	1
289.4	1
289.6	1
290	1
292.9	1
293.1	1
293.4	1
293.8	1
294.7	1
295	1
295.4	1
295.6	1
295.8	1
296	1
297.3033	44
299.3496	9
301.3375	1
301.6	1
307.3	1
308.8	1
309.1	1
309.6	1
309.975	1
311.3267	20
312.4	1
312.7	1
312.9	1
313.2474	1
313.8	1
314.3	1
314.7	1
315.025	1
315.3	1
315.6	1
320	1
320.7	1
321.1	1
321.6	1
322.8	1
323	1
323.6	1
324.3	1
325.3819	3
326.45	1
326.7	1
327.2	1
331	1
335.4	1
337.15	1
338.1	1
338.3	1
339.5083	1
341	1
347.1	1
347.8	1
348.6	1
349.2	1
349.5	1
350.9	1
351.6	1
352.2	1
352.8	1
353.4808	1
362.9	1
363.3	1
365.4	1
365.75	1
366.3675	1
366.9	1
375	1
377.4	1
378.25	1
378.6	1
379.0846	1
381.4076	999
383.4	1
399.2	1

NAME: Brassicasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 381.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=OILXMJHPFNGGTO-FQRXBOAXSA-N
COLLISIONENERGY: 
FORMULA: C28H46O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00123; CAS 474-67-9; LIPIDBANK SST9065;
Comment: PrecursorMz=381.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 266
56.6	1
56.9	1
57.35	1
66.8	1
67.3	1
68	1
68.2	1
69.2	1
69.4	1
70.8	1
78.8	1
80.8	1
81.2	1
82.7	1
83	1
83.3	1
84.5	1
84.7	1
85.1	1
91.2	1
92.8	1
93	1
94.3	1
95	1
95.28334	1
96.7	1
97.275	1
99.3	1
104.45	1
105.1	1
106.9667	1
107.425	1
108.5	1
108.83	1
109.3875	1
110	1
110.2	1
110.6	1
111.2	1
113	1
118.6	1
118.8	1
119.35	1
120.5	1
120.9	1
121.1	1
121.3	1
122.5	1
122.8333	1
123.4	1
124	1
124.2	1
125.1526	1
126.8	1
130	1
130.7	1
131.3	1
132.5	1
132.8	1
133.025	1
133.3	1
133.5	1
134.1	1
134.8555	1
135.2556	1
135.9	1
136.8	1
137.06	1
137.5	1
138.5	1
139.2	1
139.4	1
143.1	1
144.7333	1
145	1
145.3	1
146.3	1
146.5	1
147.0655	1
148.3	1
148.9857	1
150.7	1
151.1333	1
152.9	1
153.2	1
153.5	1
156.4	1
156.9	1
157.4	1
158.4	1
158.9625	1
159.8	1
160.3	1
161.0814	1
162.1	1
162.9091	1
163.4	1
163.8	1
164.8571	1
165.18	1
169.1	1
169.3	1
171.1	1
172.15	1
173.0095	1
173.4105	1
173.8	1
174.3	1
174.8	1
175.0667	1
176.4	1
177.4125	1
178.9	1
179.1	1
179.3	1
180.4	1
184.4	1
184.9	1
185.1	1
185.3	1
185.6	1
186.2	1
186.925	1
187.3056	1
189.2458	1
190.7	1
191.1125	1
192.2	1
192.9833	1
193.4	1
197.2	1
198.4	1
198.8	1
199.2	1
199.6	1
200.05	1
201.1044	1
202.15	1
203.0688	1
204.3	1
204.5	1
204.8	1
205.1	1
205.46	1
206.9	1
207.7	1
209.3	1
210.4	1
213.2625	1
214.4	1
215.2135	2
216.1	1
216.4	1
217.4381	1
218.6	1
219.0895	1
220.8	1
221	1
221.5	1
223.5	1
225.4	1
226.3	1
227.1587	1
228.4	1
229.1788	1
229.8	1
230.2	1
230.5	1
231.2533	1
231.7	1
232.5	1
233.05	1
233.3917	1
235.2	1
240.2	1
241.3364	1
243.355	1
245.1868	1
245.6	1
246.6	1
247.3333	1
249.5	1
252.5	1
252.7	1
252.9	1
253.2	1
253.6	1
253.85	1
254.1	1
255.3051	5
257.4214	1
259.4	1
260	1
260.5	1
261.225	1
263.4	1
266.8	1
268	1
268.4	1
269.336	1
271.2849	1
273.2072	1
275.1	1
279	1
279.3	1
281.6	1
283.1512	1
284.1	1
284.6	1
285.2508	1
287	1
287.3333	1
295.05	1
295.35	1
295.7	1
296	1
296.2	1
297.3181	8
298.2	1
299.25	1
300.9	1
301.2	1
301.5	1
301.9	1
309.4	1
309.6	1
310.25	1
311.3422	4
312.2	1
313.15	1
313.6	1
313.9	1
315	1
315.5	1
319.3	1
321.2	1
323	1
323.2	1
323.8	1
325.3965	1
328	1
335.6	1
337.7	1
337.9	1
338.5	1
339.3	1
339.9	1
349.2	1
349.4	1
352.3	1
352.7	1
353.4	1
363.2	1
363.5	1
365.6	1
366.1	1
366.35	1
367	1
377	1
377.6	1
377.8	1
378.1	1
378.3	1
378.5	1
378.7	1
381.4035	999

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00125; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=271.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 276
36.8	1
37.8	1
38.3	1
38.9	1
39.1	1
39.7	1
39.9	1
40.1	1
40.3	1
41.08219	21
43.07707	119
43.95	1
44.4	2
44.975	1
45.3	1
45.5	1
46.4	1
49.5	1
50.925	1
51.25	1
51.5	1
52.1	1
53.19808	15
53.96429	4
55.0928	141
55.7	3
56.1	1
56.3	1
56.88571	4
58.5	1
59.05	2
62.3	1
62.975	1
63.3	1
63.875	1
64.2	2
65.09571	41
67.08258	213
69.12297	21
69.8	1
70.1	1
71.03529	30
71.8	1
73.3	1
73.5	1
74	1
74.25	1
74.5	1
74.9	1
75.225	1
75.73	3
77.04475	315
79.01236	545
81.07765	208
81.975	1
82.6	2
83	3
83.23333	3
84.2	1
84.5	1
84.8	1
85.175	2
87	1
87.85	1
89.04375	5
89.325	5
91.04377	464
93.13489	118
95.06282	103
96.1	1
97.1	6
97.6	1
97.95	1
98.6	1
99.1	1
99.7	1
99.9	1
100.1	1
100.35	1
100.9	1
103.0445	191
105.0311	999
107.0188	231
108.1	1
109.11	6
109.8	1
110.9	1
111.2	2
111.9	1
112.1	1
112.5	1
112.965	6
115.0534	452
116.0916	179
117.0448	67
119.3	6
120.2167	2
121.0912	26
122.6	1
122.8	1
123.1	1
123.3	1
124.1	1
124.55	1
125.25	2
125.7063	5
127.0543	269
128.0487	299
129.0528	195
131.0948	372
133.0836	522
133.9	1
134.25	1
135.075	1
135.3	1
136.6	1
136.8	1
137.1	1
137.9	1
138.2	1
139.0081	21
141.0982	262
142.1075	23
144.0397	511
145.8333	2
146.9548	9
148	1
148.9	1
149.25	1
149.5	1
149.8	1
150.25	2
152.0621	89
153.0829	143
154.0576	38
155.0471	85
157.0717	512
159.0935	125
160	1
160.2	1
160.4	1
160.7	1
160.9	1
161.2	1
161.4	1
161.7	1
162.1	1
162.5	1
162.7	1
163.1	1
165.0565	180
166.0074	16
167.0277	59
169.0534	60
170.0828	37
170.9636	47
172.0077	8
172.3667	2
172.9	2
173.5	1
174.6	1
175.125	1
175.5	1
175.93	6
178.1522	81
179.1092	76
181.0221	160
182.1349	110
183.0868	81
184.0067	9
185.1167	10
185.9	1
186.5	1
186.925	1
188.1	1
189.3	2
189.6	1
190	1
190.8571	4
191.2312	5
191.8	1
192.4	2
192.9909	6
193.4	3
194.0508	19
195.1111	37
196.1	8
197.1118	32
198.1333	7
198.9	1
199.1	1
199.8	1
200.1	1
200.5	1
201.5	1
202.25	1
202.8	1
204	1
204.3	1
204.6	1
205.0667	2
205.3	1
205.5	1
206.8	2
207	2
208.1062	5
208.7	2
209.025	7
209.8	2
210	1
210.3	2
211.03	6
211.8	1
212.1	1
212.3	1
212.8571	4
213.1214	4
213.75	2
214.2	1
214.4	1
215.16	3
216.4	1
216.6	1
217.1	1
219	1
220.4	1
221.1	1
221.45	1
222.2	1
222.6	1
222.8	1
223.2533	4
224	1
224.3	1
224.8	1
225.1	1
225.4	2
225.7	1
226	2
226.35	2
227.1	1
227.5	1
227.8	1
228.475	1
233.7	1
236.4	1
236.7	1
237	1
237.3	1
237.6	1
238.2	1
239	1
239.2	1
239.8	1
240.3	1
240.95	1
241.2	1
241.4	1
242	2
242.2	1
242.45	2
243.3	1
249.8	1
250.1	1
250.4	1
251.9	1
252.2	1
253.3	1
253.6	1
254	1
254.7	1
255.1	1
255.55	1
271.1	1
271.3	1
288.8	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00126; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=271.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 275
38.8	1
39.6	1
39.9	1
41.13846	7
42.1	2
43.0192	65
43.9	1
44.9	2
45.2625	2
45.6	1
49.5	1
51	1
51.35	1
52.2	1
52.65	1
53.31818	3
54	1
55.06692	105
55.7	2
56	1
56.2	1
57.03846	3
59.15	3
62.7	1
62.9	1
64.5	2
65.28667	4
65.8	2
67.05229	148
68.1	1
69.11552	30
71.0782	41
71.9	1
72.3	1
72.65	1
74.6	1
74.9	1
75.2	1
75.81667	2
77.06368	105
79.03353	259
81.0795	269
83.16316	10
84	1
84.2	1
84.5	1
85.108	7
85.6	1
86.9	1
87.2	1
87.9	1
88.2	1
89.45	3
91.0379	285
93.01087	144
95.04526	170
96.1	1
96.35	1
97.08928	15
98.1	1
98.3	1
98.5	1
98.8	2
100.75	1
101.05	1
101.94	3
102.4	3
103.0991	58
105.0152	672
107.0359	271
108.3	1
109.117	31
109.9	1
110.4	1
110.78	3
111.1	1
111.4	2
113.5	3
113.9143	4
115.0655	179
116.1255	53
117.0955	58
118.1	2
119.14	10
121.0505	48
122	1
122.2	1
123	1
123.4	1
123.8	1
124.25	1
124.7	1
124.925	1
127.0954	114
128.0783	144
129.0594	127
131.0975	422
133.066	999
134.475	1
134.7667	2
135.2833	2
137.1	1
137.4	1
138.1	1
138.7333	2
139.31	5
141.0993	303
142.0488	11
144.0305	485
145.0248	241
146.2647	4
147.1227	50
148.725	1
149.2	1
149.6	1
149.8	1
150	1
150.2	1
150.4	1
150.7	1
150.9733	4
151.3833	3
151.972	26
153.1325	83
155.0994	81
157.0895	715
159.0715	514
160.06	3
161.1	5
161.8	1
162.5	1
162.7	1
163.25	2
163.7	2
164.0333	5
165.0556	148
166.15	10
167.1301	69
167.975	10
169.0069	76
171.043	111
172.0455	23
173.0413	24
174	1
174.7833	2
175.3833	2
175.775	1
176.2	1
177.4	6
178.2061	60
179.086	130
180.1	2
181.1184	147
182.1128	163
183.1159	147
184.1	25
185.121	37
185.96	1
186.3	1
186.5	1
186.95	2
187.2	1
187.6	1
188	1
188.7667	2
189.0714	2
190.0667	2
190.975	4
191.4364	3
191.7167	2
192.2	2
193.0792	20
194.064	13
195.0928	65
196.0719	46
197.1656	128
198.0611	45
199.1	2
199.33	3
200	1
200.35	1
200.8	1
201.1	1
201.4	1
202.4	1
203	1
203.3	1
204.4	1
205	1
205.2	1
205.55	1
205.8	1
206	1
206.8	2
207.3417	3
207.8	1
208.2625	2
209.1065	28
210.19	5
210.4062	4
211.1108	43
211.8917	3
212.2077	7
213.128	13
214	1
214.4	1
215.05	6
218.2	1
218.5	1
218.8	1
219.2	1
219.8	1
220.2	1
221.2	1
221.85	1
222.3	1
222.5	1
223.0733	8
223.8	1
224.1	2
224.4	2
225.1611	9
226.9357	4
227.3	2
227.5	1
227.7	1
227.9	1
228.5	1
228.7	1
229.5	1
230.7	1
232.9	1
234.7	1
235.2	1
235.4	1
235.8	1
236	1
236.3	1
236.7	1
237	2
237.45	2
238.1667	3
238.5	1
238.9	1
239.15	2
239.6	1
240.15	1
240.8	1
241.1	1
241.3	1
241.9	1
242.3	2
242.5	1
242.775	1
243.1	1
243.7	1
248.8	1
249.4	1
250.1	1
251	1
251.9	1
252.3	1
252.6	1
253.15	4
255.4	1
255.9	1
268.3	1
268.85	1
269.4	1
269.6	1
270.4	1
270.85	1
271.1	1
271.3	1
271.6	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00127; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=271.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 269
35.9	1
39.5	1
40.4	1
41.05	2
41.7	1
43.07662	30
44.3	1
44.875	1
45.175	1
46	1
51.2	1
51.9	1
52.4	1
52.9	1
53.2	1
53.5	1
53.8	1
55.00686	20
55.8	1
56.3	1
56.95	2
58.1	1
58.975	1
59.2	1
64.5	1
64.8	1
65.15	2
65.4	1
66.1	1
67.08395	64
69.11951	8
71.07633	59
73.05	1
74.2	1
74.6	1
75.9	1
77.08696	18
77.8	1
79.0629	98
81.08663	192
81.95	1
83.1	4
84	1
84.3	1
85.07273	9
85.7	1
87.3	1
88.5	1
88.7	1
88.9	1
89.25	1
89.6	1
90	1
90.94961	50
93.04136	117
95.03809	139
96	1
96.3	1
97.04464	11
97.8	1
98.2	1
98.65	1
99.1	1
99.35	1
100.8	1
101	1
102.2	1
103.2	4
105.0022	142
107.0163	206
109.063	29
109.9	1
110.35	1
110.9385	5
111.7	1
113.3	1
113.6	1
113.8	1
114.2667	1
115.0907	17
115.9962	10
117.0707	15
118.1833	1
119.075	16
119.7	1
120.2	1
121.0789	57
122.2	1
122.55	1
122.8	2
123.2667	1
123.8	1
124	1
124.25	1
124.5	1
125	2
125.4	1
126.1	1
127.0434	24
128.0906	13
129.029	25
131.0878	165
133.0618	999
135.1429	3
136.2	1
137.15	1
138.1	1
138.4	1
139.1733	3
139.525	1
141.0613	96
142.1182	4
145.0293	233
147.1231	46
148.1	1
148.45	1
148.775	1
149.1	1
149.4	1
149.75	1
150.2	1
150.75	1
151	1
151.44	2
153.0423	34
153.9063	6
154.2167	4
155.0576	39
157.0717	795
159.0641	756
159.88	2
161.0615	10
162.2	1
162.825	2
163.26	1
163.7	1
163.9	1
164.2	1
165.103	53
165.8	2
166.0286	3
166.3	2
167.0063	25
167.9	3
169.0724	46
170.9966	128
173.0356	29
173.8	1
174.9818	2
176	1
176.3	1
176.7667	1
177	1
177.2	2
178.0936	12
179.1409	89
181.0258	41
182.1283	78
183.1173	144
184.0778	28
185.0806	82
186	1
186.3167	1
186.75	2
187.1	1
187.3	2
188.5	1
188.8	1
189.4	1
189.8	1
190.1	1
190.775	1
191.075	2
191.825	1
192.1	1
192.5	1
193.1472	18
193.8	1
194.1333	2
195.0845	18
197.1246	269
198.1055	93
198.8	3
199.4	4
199.7	1
200.1	1
201.195	4
202.1	1
202.85	1
203.4	1
203.9	1
204.7	1
205	1
205.4	1
205.75	1
206	1
206.2	1
206.9	1
207.1	2
207.6	1
208.025	1
208.3	1
209.0756	24
211.1042	104
212.1042	9
213.0972	56
213.8	1
214.2	1
214.5	1
215	3
216.3	1
217.4	1
219.2	1
219.4	1
220.1	1
220.4	1
221	1
221.3	1
221.5	1
221.85	1
222.2833	1
222.8	2
223.285	4
224.0611	11
224.5	1
225.0765	20
226.2	1
227.1875	19
227.9	2
228.275	2
228.8	1
229.15	1
229.6	1
230.9	1
233.05	1
234.8	1
235.15	1
235.5	1
235.8	1
236	1
236.3	1
236.7	1
237	1
237.3	1
238.1756	8
239.2462	5
240.85	1
241.1429	1
241.7	1
242.1	1
242.5	1
242.8	1
243.2833	2
250.6	1
251.1667	3
251.6	1
252.1	1
253.2912	81
254.1	1
254.7	1
254.9	1
255.1	1
255.6	1
255.8	1
256.4	1
267.8	1
269.3	1
270.35	1
271.1208	9

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00128; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=271.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 256
38.8	1
40.4	1
41	1
41.2	1
42.05	1
42.98333	6
43.8	1
44.85	1
45.3	1
52	1
53.05	1
53.8	1
54.4	1
55.0381	3
55.4	1
55.6	1
55.8	1
56.775	1
57	1
57.3	1
57.6	1
58.75	1
59	1
59.4	1
65	1
65.3	1
65.5	1
65.85	1
67.07987	24
68.2	1
68.995	6
69.8	1
70	1
70.2	1
71.09322	38
72.9	1
74.4	1
75.25	1
76.1	1
76.4	1
76.875	3
77.8	1
78.9787	35
81.08506	133
81.9	1
82.3	1
83.11111	6
83.9	1
84.3	1
85.02381	20
85.8	1
86.7	1
87.7	1
89.3	1
90	1
90.35	1
91.00333	10
93.07925	102
95.06662	118
96	1
96.3	1
97.23636	5
98.1	1
98.4	1
99.06667	3
100.2	1
100.7	1
100.9	1
103.15	2
103.9	1
104.225	1
105.0142	36
107.0351	207
109.0929	81
111.05	12
113	1
113.25	1
114.5	1
115	1
115.7	1
116.04	1
116.8611	3
117.7	1
118.2	1
118.9333	7
121.0689	81
122.8	2
123.2333	1
124.9786	9
126.3	1
126.6	1
127.1167	2
128	1
128.8929	2
129.2375	3
131.1194	53
133.0641	999
134.9611	3
135.8	1
136.2	1
136.5	1
136.7	1
137.2	1
138.3	1
138.5	1
139.04	2
139.7	1
140	1
140.2	1
141.0619	20
142.1	1
142.4	1
142.9286	2
145.0103	200
147.0681	40
148.1	1
148.5	1
149.1	2
150.7	1
151.0667	1
151.4	1
151.7	1
152.05	1
153.1652	7
153.8833	1
154.3	1
155.1833	10
157.0725	811
159.0803	866
161.0566	34
162	1
162.6	1
163	1
163.2846	2
164.3	1
164.5	1
165.0163	16
165.7	1
165.9	1
166.125	1
167.1583	12
168.4	1
169.0365	17
170.2389	3
170.996	89
173.1289	68
174.15	1
175.1113	11
176.5	1
177.2	1
177.9	1
178.2	1
179.0892	39
180.15	1
180.4	1
180.8	4
181.12	5
183.0842	171
185.0661	88
185.8	1
186.12	2
186.8	2
187.1583	4
188.7	1
189	1
189.3	1
190.5	1
191.1	1
191.3	1
192.15	1
192.4	1
193.1546	7
194.16	2
195.15	15
197.1183	536
198.1495	74
199.3038	8
199.9	1
201.0861	104
203.0444	1
203.4	1
204.7	1
204.9	1
205.5	1
205.8	1
206.4	1
207.2778	3
207.8	1
208.05	1
209.1018	18
210.0727	9
211.062	159
213.1676	186
213.9556	1
214.7	1
214.9556	3
215.2667	2
215.85	1
216.3	1
217	1
217.3	1
219.3	1
219.6	1
219.9	1
220.2	1
220.875	1
221.1	1
221.9	1
222.2	1
222.5	1
223.1778	3
225.1007	47
227.1623	63
228	1
228.2636	2
229	1
229.3	1
233.1	1
233.9	1
234.5	1
234.9357	2
235.5	1
236.2	1
236.75	1
237	1
237.25	1
237.6	1
238.1	4
239.0556	14
239.9	1
240.3	1
240.8167	2
241.2833	1
241.5	1
241.9	1
242.5	1
242.89	2
243.1	2
243.3786	5
244.3	1
246.1	1
249.1	1
249.4	1
249.6	1
251.0867	10
251.9	1
253.2154	964
254.4	1
255	1
255.25	1
255.65	1
256.2833	2
269.2	1
269.5	1
271.2037	267
272.5	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00129; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=271.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 253
42.5	1
42.7	1
43.15	1
43.4	1
43.6	1
54.75	1
55	1
55.2	1
56.9	1
57.3	1
59.2	1
66	1
66.6	1
66.97	1
67.325	1
67.6	1
67.9	1
68.7	1
68.96667	1
69.55	1
70.3	1
71.00741	5
76.3	1
77	1
77.8	1
78.625	1
78.9	1
79.22857	1
79.5	1
81.04834	13
81.7	1
82.1	1
82.4	1
82.97143	1
83.6	1
83.8	1
84.05	1
84.3	1
85.0664	8
86.1	1
86.95	1
90.4	1
90.6	1
91.2375	1
91.5	1
91.7	1
92.1	1
92.5	1
93.03699	9
94.04	1
94.3	1
94.99886	11
95.9	1
96.4	1
96.9	1
97.32353	1
97.7	1
98	1
98.35	1
98.8	1
99.2	1
102.8	1
103.3	1
103.6	1
104.1	1
104.4	1
105.2	2
107.0236	31
109.0844	11
110.1	1
111.1207	5
111.9	1
113.35	1
113.7	1
115.1	1
115.8	1
116	1
116.7	1
117	1
117.2	1
117.9	1
118.2	1
118.6	1
119.26	1
119.75	1
120.2	1
120.9672	11
121.8	1
122.96	1
124	1
125.06	2
125.7	1
126.8	1
127	1
127.2	1
128.1	1
128.3	1
129	1
129.225	1
130.1	1
130.3	1
133.0403	236
134.3	1
134.9	1
135.1	1
135.8	1
137.5	1
138.2	1
138.4	1
138.8	1
139	1
139.2	1
140.775	1
141.1	1
141.8	1
142.8	1
143	1
143.2	1
145.0175	23
146.2	1
146.475	1
147.1073	5
148.1	1
148.4	1
148.7	1
149.1333	1
150.7	1
151.1	1
151.375	1
151.8	1
152.1	1
152.5	1
152.8	1
153.4	1
153.7	1
154	1
154.4	1
157.0773	243
159.073	186
161.0951	7
162.6	1
163	1
163.95	1
164.6	1
165	1
165.2	1
165.5	1
166.1	1
167.1	1
167.5	1
167.8	1
168.2	1
169.1	1
169.8	1
171.0258	11
172.05	1
173.1082	16
174	1
174.2	1
175.1208	3
176.7	1
176.9	1
177.1167	1
178.3	1
178.9727	1
180.1	1
180.8	1
181.32	1
181.9833	1
183.1039	25
185.031	7
186	1
186.3	1
187.1687	1
188.8	1
189.2	1
190.7	1
192.7	1
193.3	1
193.9	1
194.4	1
195.1929	1
196.2708	1
197.1027	122
199.1531	4
201.0879	74
201.9	1
202.925	1
203.5	1
204.3	1
205.3	1
205.6	1
206.7	1
207.1	1
207.4	1
208.2	1
208.7	1
208.9692	2
209.3417	1
210.0667	1
211.07	28
213.1373	64
214.2	1
214.82	1
219.2	1
220	1
220.2	1
220.6	1
220.9	1
221.2	1
222.2	1
222.9	1
223.3	1
223.5	1
223.7833	1
224	1
225.1641	11
226.2	1
227.1942	32
228	1
228.3	1
228.6	1
229.2556	1
229.7	1
230.5	1
234.7	1
235	1
235.3333	1
236.15	1
236.4	1
236.9	1
237.2	1
238.0467	1
239.1458	10
240.25	1
240.9875	1
241.4	1
242.2	1
243.2075	5
243.8	1
245.6	1
248.7	1
250.3	1
250.5	1
251.44	1
253.1995	915
254.65	1
255.2	1
255.975	1
256.7	1
268.8	1
269.1	1
271.1921	999

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00130; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=271.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 176
64.2	1
75	1
80	1
80.7	1
81.1	1
83.8	1
84	1
84.7	1
85.25	1
91.9	1
92.3	1
92.6	1
92.825	1
93.2	1
93.5	1
94.8	1
95.1	1
97.4	1
98.6	1
99.05	1
99.3	1
104.5	1
104.9	1
105.3	1
105.8	1
106.4	1
106.9833	1
107.4	1
108.5	1
108.8	1
109.2	1
110.8	1
111.125	1
113.4	1
120.6	1
120.8	1
121	1
121.45	1
122.85	1
124.9	1
125.55	1
130.55	1
130.9	1
131.1	1
131.4	1
133.0144	10
133.85	1
134.7	1
139.05	1
139.3	1
144	1
144.3	1
144.6455	1
145.1474	1
146	1
146.7	1
147	1
147.3	1
147.8	1
149.1	1
149.4	1
151.2	1
152.7	1
153.9	1
154.5	1
154.9	1
155.2	1
155.4	1
155.65	1
155.9	1
157.073	11
159.0559	8
160.7167	1
161.12	1
162.9	1
163.2	1
164.7	1
165.1	1
167	1
169.2	1
171.1	1
172.9083	1
173.2563	1
174	1
174.6	1
175.1	1
175.4	1
176.9	1
179.3	1
180.5	1
181.1	1
182.9	1
184.3	1
184.8	1
185.25	1
185.9	1
186.1	1
187.1	1
187.3	1
188.7	1
189	1
189.6	1
193.1	1
193.4	1
193.7	1
194.6	1
194.9	1
195.1	1
195.3	1
195.9	1
196.225	1
197.1366	7
198.65	1
198.9	1
200.3	1
201.1124	6
202.5	1
202.7	1
203.1	1
208.75	1
209.05	1
209.4	1
211.1294	1
212.2	1
213.1049	4
214.1	1
214.85	1
215.1	1
215.4	1
218.8	1
222.3	1
222.8	1
223.6	1
223.95	1
224.3	1
224.9	1
225.15	1
226	1
226.2	1
227.2013	2
228.2	1
229.1	1
234.4	1
235	1
235.4	1
235.6	1
237.6	1
237.9	1
238.1	1
239.1719	2
239.9	1
240.3	1
241.1	1
242.2	1
242.6	1
243.2174	1
243.5	1
244.9	1
250.9	1
251.15	1
253.1854	152
254.3	1
255.8	1
256.2	1
256.5	1
257.6	1
265.4	1
266.5	1
268	1
268.3	1
268.65	1
271.1974	999
272.75	1
273	1
289.3	1
289.5	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00131; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=253.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 239
31.3	1
38.875	2
39.5	1
39.9	1
41.1119	68
42	2
42.4	1
43.14333	32
44.5	1
44.9	1
45.3	1
50.8	1
51.2	1
51.45	2
51.7	1
52	1
52.3	1
52.5	1
52.92143	15
53.20357	15
55.09426	281
56	1
56.4	1
56.7	2
57.3	1
57.8	1
58.2	1
58.4	1
58.6	1
58.85	1
59.1	1
59.3	1
59.6	1
59.9	1
62.4	1
62.8	2
63.075	2
63.3	2
63.5	1
63.875	2
64.26667	3
65.08113	57
67.09195	468
68.2	1
68.895	22
71.3	1
73.2	2
73.95	1
74.25	1
74.55	3
75.06	5
75.7	3
77.02918	708
79.007	630
81.10321	335
82.3	1
82.6	2
82.9	2
83.45	1
84.9	1
85.6	1
86.1	1
86.5	1
87	1
88.1	1
88.83636	6
91.02542	643
92.37778	19
93.06555	128
94.4	8
95.05976	88
96.8	1
98.5	1
98.7	1
99.3	1
100.1	1
100.9	5
101.3	3
102.2615	14
103.041	210
105.0133	438
107.0063	273
108.2	1
108.4	1
109.1	2
109.6	1
111.5	1
111.7	1
111.9	1
113.2333	3
115.0296	636
116.0794	125
117.011	92
117.9	3
118.2	2
118.6	2
118.8583	6
119.1083	6
119.9	8
121	14
121.9	2
122.1	1
122.7	1
123.2	2
124.3	1
124.8	3
127.0666	650
128.0502	999
129.0684	286
131.0774	361
131.7727	12
132.0735	18
133.0196	90
135	1
135.6	1
136.3	1
137.1	3
137.8	3
138.1	2
138.3	3
139.0611	77
141.0986	382
142.0654	28
144.0511	386
145.0343	179
146.0667	3
146.4	2
147.26	3
148.1	1
148.4	2
148.7	2
149.1	1
149.3	1
151.1477	131
152.064	568
153.0475	594
154.0928	163
155.0656	203
157.0916	832
159.0192	28
161.1	1
161.35	1
161.6	1
162.2	3
163.2563	17
165.0753	939
167.1045	169
168.0717	74
169.0381	186
170.0611	80
171.0043	88
172	1
172.45	1
172.9	2
173.1	1
173.5	1
174	1
174.3	1
174.7	1
175.1	2
176.0714	34
177.0976	112
178.1354	401
179.119	283
181.0417	859
182.0871	316
183.0932	222
184.28	5
184.9167	3
185.375	4
187.5	1
188	1
189.1316	20
190.1458	26
191.121	41
192.3	4
192.7	5
192.9	16
194.1699	79
195.1098	175
196.0646	52
197.1357	90
198.1429	15
199.8	2
200	1
200.45	1
200.875	2
201.375	2
201.7	1
202.275	9
203.1811	20
203.8	3
205.0692	14
206.2	2
207.1	9
208.0442	23
209.3	17
210.1	5
210.3	6
211.3583	13
211.9	2
214.8	1
215	1
215.3	1
215.5	1
216.1	1
217	2
217.475	2
218	1
218.35	2
218.7833	3
219.12	5
219.4	1
219.8	1
220	1
220.3	1
221.1778	10
222	4
223.11	11
223.8	1
224.2	1
224.85	1
225.275	2
225.9	1
231.4	1
233.1	1
234	1
235.25	1
236.1	1
236.6	1
236.9	2
237.3	2
237.7	1
238.1	1
249.7	1
250	1
252	1
252.8	1
253.3	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00132; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=253.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 225
38.9	1
39.2	1
39.7	1
40.1	1
41.03538	21
42.2	1
42.5	2
43.0421	12
44.05	1
44.3	1
44.9	1
45.1	1
45.6	1
46.9	1
49.4	1
49.9	1
50.4	1
51.2	1
51.5	1
52	1
52.2	1
52.7	4
53.12286	11
53.86667	2
55.02513	124
56.2	1
57.2	3
58.1	1
58.4	1
58.9	1
59.3	1
62.4	1
62.8	1
63.5	1
65.09091	21
66	4
67.05634	252
69.00652	29
69.8	1
70.85	1
71.3	1
72.9	1
73.2	1
74.8	2
75.1	1
75.9	2
77.04444	167
79.01245	303
81.1101	278
82.15	1
82.45	1
82.75	1
83.1	1
83.36667	2
83.6	1
86.9	1
87.9	1
88.8	1
89	1
91.06714	315
93.09578	166
95.02727	98
96.8	1
99.3	1
99.9	1
100.5	1
100.7	1
101.3	1
103.0573	40
103.7	2
105.0073	229
106.2	6
107.0367	231
107.77	3
108.4	1
108.6	1
109.0111	11
109.6	1
111.2	1
112.4	1
112.975	1
113.7	2
115.0409	172
116.1952	40
117.0552	56
119.0136	14
119.9	2
120.2444	3
120.9956	44
122	1
122.9	1
123.4	1
124.7	1
124.9	1
125.3	1
125.9	5
127.0684	199
128.0684	313
129.0536	189
131.0962	193
133.0616	193
133.8	1
134.4	1
134.8	1
135.3	1
135.5	1
136.6	1
136.9	1
137.2	1
137.4	1
138.3	2
138.9902	19
141.1016	194
142.0967	19
144.0461	198
145.0386	235
146.9632	12
148.4	1
148.85	1
149.1	1
149.3	1
149.6	2
150.1667	2
153.0485	271
154.0513	98
155.0595	172
157.0805	999
159.1301	109
159.8	1
161.05	3
162.05	1
165.0606	555
167.0793	136
169.0289	128
170.0137	75
170.9891	164
172.325	1
173.0308	8
173.6	1
174.9	1
175.1	1
177.0701	43
178.145	162
179.1164	299
181.0795	398
182.1248	313
183.0663	331
184.0927	18
185.0513	26
186.9	1
187.1	1
187.3	1
187.6	1
188.4	1
189.06	3
189.4	2
189.6	2
189.89	3
190.1742	10
190.9	9
191.94	6
193.1397	42
194.1455	63
195.073	130
196.0704	116
197.104	268
198.1	87
199	1
199.5	1
200.1	1
200.4	1
200.7	1
201	2
201.3	1
201.5	1
201.875	3
202.3846	4
203.13	6
203.5	1
203.7	1
203.9	1
204.3333	2
205.0273	7
206.0667	4
207.2103	12
207.8	3
208.2098	13
209.1044	72
210.146	40
211.0171	52
211.9	3
212.26	6
214.8	1
215.2	1
216	1
216.7	1
217.1	1
217.3	1
218.1	3
218.5	1
219.1714	4
219.8	2
220.325	3
221.0318	21
222.4	5
223.137	34
224.3	10
225.2	6
229.2	1
229.9	1
233.05	1
233.45	1
234	1
234.25	1
234.5	1
235.05	3
235.4	1
236.1	1
236.5	1
237.2	8
238.1	6
251.5	1
252	2
252.6	1
253.2563	10

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00133; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=253.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 240
39.4	1
39.9	1
40.4	1
40.9	2
41.1	1
41.6	1
42.1	1
42.3	1
42.98	6
43.9	1
44.1	1
44.9	1
45.4	1
50.6	1
50.9	1
53.175	1
53.5	1
53.7	1
54.1	1
55.04286	31
55.925	1
56.2	1
56.8	1
57.14	2
57.9	1
58.8	1
59.1	1
59.4	1
64.4	1
65.17778	2
65.5	1
66	1
67.07769	103
69.08392	43
70.2	1
70.5	1
70.93333	1
71.8	1
72.25	1
73.15	1
73.7	1
74	1
75	1
75.5	1
75.75	1
76.3	2
77.05	33
79.01856	154
81.09537	222
82.1	1
83.01667	6
83.6	1
84.7	1
87.3	1
87.9	1
88.6	1
89.9	2
91.03872	116
93.04959	157
94.1	3
94.3	5
95.05178	132
97.1	1
101.5	1
101.9	1
102.8864	9
103.3812	3
104.9836	78
105.75	3
107.0081	262
109.1099	39
109.8	1
110.7	1
111	1
111.6	1
112.95	1
113.3	1
113.85	1
114.1	1
115.0712	25
116.0571	4
117.0106	28
118.34	2
118.8909	9
120.1875	2
121.0221	62
121.8	1
122.2	1
122.75	1
123.1	1
125	1
125.5	1
126	1
127.0207	35
128.0396	58
129.0088	49
131.0869	91
133.0244	196
133.9	1
134.1	1
134.7	1
134.9	1
135.35	1
137	1
137.3	1
137.95	1
138.2	1
138.5	1
138.9	3
139.2083	3
139.5	1
139.9222	2
141.0951	95
141.7	1
142.12	4
145.0234	279
145.9833	3
147.1055	23
148.6	1
148.8	1
149.5	1
150.3	1
150.7	1
151.2	5
153.0835	101
154.0744	35
155.06	77
157.0721	999
159.0744	278
159.8	1
160.1	1
160.45	1
160.8	3
161.8	1
162.35	1
163.2	1
163.45	2
164.0238	4
165.0425	226
167.0389	77
168.017	10
169.0146	91
171.013	221
171.7	1
172	1
172.4937	3
173.0609	20
174	1
174.3	1
175	1
175.4	1
175.7	1
175.9	1
176.4	1
177.2023	19
178.1805	37
179.0941	245
179.985	4
181.1483	125
182.1224	194
183.0574	361
184.0741	12
185.0539	93
186	1
186.2	1
186.7	1
186.9	1
187.1	1
187.5	1
188	1
188.9	1
189.1	1
189.7	1
190.16	2
190.8182	5
191.1923	6
192.121	8
193.1076	37
194.1046	37
195.0821	98
197.1217	505
198.1252	207
199.7	1
200.2	1
200.5	1
200.85	1
201.2	1
201.5	1
201.7	1
202	1
203.0625	2
203.85	1
204.2	1
204.972	5
206	1
207.0566	11
209.1054	71
210.1173	64
211.0817	173
212.1615	28
213.1	1
213.8	1
214.3	1
214.7	1
215.3	1
215.8	1
216	1
216.2	1
216.8	1
217	1
217.45	1
217.8	1
218.3	1
219.1	1
219.6875	2
221.0658	16
222.2	14
223.1143	45
224.0941	37
225.1046	56
226.9	1
232.9	1
233.1	1
233.3	1
233.6	1
234	1
235.1778	8
236.0286	4
236.82	2
237.3313	3
238.2738	13
239.5	1
248.9	1
249.35	1
250.4	1
250.6	1
251.125	3
251.75	1
253.1824	184
286.2	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00134; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=253.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 244
37.9	1
40.2	1
40.9	1
41.2	1
41.4	1
42.4	1
42.6	1
42.9	1
43.25	1
43.5	1
45.4	1
47.5	1
53.7	1
54	1
54.98182	3
56.5	1
56.8	1
57.075	1
60.4	1
65	1
65.3	1
65.5	1
65.8	1
67.12247	20
67.85	1
68.3	1
69.13958	11
70	1
70.4	1
70.85	1
71.1	1
71.3	1
72.9	1
76.88572	2
77.43333	1
77.775	1
78.29286	2
79.07103	33
81.0807	111
82	1
82.4	1
83	1
84.7	1
84.95	1
85.2	1
87.3	1
89.2	1
89.5	1
89.75	1
91.04621	15
93.06381	79
93.825	1
95.04845	66
96.7	1
96.9	1
97.1	1
97.3	1
98.8	1
99.2	1
99.4	1
102.975	1
103.325	1
103.7	1
104	1
105.0544	21
105.6	1
107.0325	194
109.0563	53
110.1	1
110.3	1
111	1
111.3	1
112.8	1
113.3	1
113.9	1
114.1	1
114.9913	3
115.8	1
116	1
116.3	1
116.9086	4
117.6	1
117.95	1
118.6	1
119.0645	7
120.2	1
121.0397	51
121.8	1
122.5	1
122.9	1
123.35	1
124.8	1
126.2	1
126.4	1
126.6	1
126.9	2
127.6	1
128	3
129.0667	5
130.1	1
130.9845	16
133.0639	115
134.8357	2
135.325	1
136.7	1
136.9	1
137.2	1
138.8	1
139.2	1
139.5	1
139.85	1
141.0333	8
141.6	1
142	1
142.3	1
143.0902	7
145.0332	163
145.8	1
146.1657	4
147.1064	18
148.2	1
148.7	1
148.9	1
149.3	1
149.8	1
150.55	1
150.95	1
151.2	1
152.03	1
153.0863	18
155.1062	15
157.0726	659
159.0517	214
160.2833	1
161.0941	19
161.8	1
162.75	1
163.1	1
163.3	1
164	1
165.0117	35
166.0938	2
167.1124	11
169.0753	20
171.016	117
172	1
173.088	30
174	1
174.875	1
175.4	1
175.7	1
176	1
176.2	1
176.6	1
176.8	1
177.1	1
179.0747	60
180.2	1
181.1345	17
183.099	257
185.0353	64
186.05	1
186.7	1
187	1
187.4	1
187.8	1
188.7	1
189.0333	1
189.425	1
190	1
190.2	1
190.4667	1
190.7	1
191.1692	3
191.9	1
193.1314	14
194.0809	8
195.0941	25
197.0993	431
198.1206	99
199.1226	4
201.2	1
201.8	1
202.1333	1
202.5	1
202.9	1
203.3	1
204.1	1
204.86	1
205.74	1
206	1
206.26	1
207.04	10
207.9375	1
208.2	1
209.1174	37
210.1824	34
211.0753	118
212.0882	17
213.4	1
214.9	1
215.2	1
216.2	1
217.05	1
217.55	1
218	1
218.4	1
218.65	1
218.9833	1
219.7437	2
220.2256	4
221.0135	19
222.1089	5
223.15	11
224.1364	27
225.1471	90
225.9	1
226.1	1
233.15	1
233.45	1
233.7	1
234	1
234.3	1
235.0927	9
236.06	1
236.55	1
236.8	1
237.04	1
237.3	1
238.1726	26
238.8	1
239	1
247.9	1
248.8	1
249.05	1
249.4	1
249.8	1
250.2	1
250.9833	7
253.1924	999
254.4	1
254.6	1
263.4	1
272.5	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00135; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=253.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 236
37.3	1
38.7	1
38.9	1
40.6	1
40.9	1
42.1	1
43.1	1
44.7	1
54.8	1
55.2	1
56.7	1
57	1
58.7	1
64.5	1
66.5	1
67.2	1
67.9	1
68.3	1
68.7	1
69.2	1
69.45	1
70.4	1
71	1
71.2	1
75	1
76.7	1
77.1	1
77.3	1
77.6	1
77.9	1
78.4	1
79	1
79.8	1
81.13567	12
82	1
82.3	1
82.6	1
82.91667	1
83.4	1
84.9	1
88.8	1
89.1	1
89.4	1
90.1	1
90.5	1
90.8	1
91.2	1
91.9	1
93.06552	9
95.03421	3
97.1	1
98.7	1
98.9	1
100.8	1
102.85	1
104	1
105.0667	1
105.8	1
106.1	1
107.0126	24
107.9	1
109.0597	5
109.9	1
112.3	1
112.7	1
114.1	1
114.8	1
115.1	1
115.35	1
116.3	1
116.7	1
117	1
117.2	1
117.9	1
118.575	1
119.03	1
119.8	1
120.2333	1
121.02	6
121.9	1
123.15	1
125.05	1
125.6	1
127	1
127.25	1
127.5	1
127.9	1
128.3	1
128.6	1
128.8	1
129.2	1
129.4	1
130.7	1
131.1353	1
133.0815	15
133.8	1
134.6	1
135	1
135.35	1
136.6	1
139	1
139.4	1
140.6	1
141	1
141.3	1
142	1
142.6	1
142.9167	1
143.3	1
143.8875	1
145.0159	15
145.9	1
147.043	3
148.7	1
149	1
149.4	1
149.9	1
150.9	1
151.225	1
151.7	1
151.9	1
152.1	1
152.85	1
153.5	1
153.8	1
154	1
154.5	1
154.8	1
157.0618	134
158.1091	1
159.0743	31
160.25	1
161.0203	4
162.8	1
163.7	1
164.8636	1
165.4	1
167	1
167.4	1
167.75	1
168	1
168.2	1
168.9152	2
169.9	1
171.0035	10
171.9	1
173.1736	4
174	1
174.7	1
175.05	1
175.3	1
175.5	1
176.4	1
177.3	1
177.6	1
177.8	1
178.5	1
179.0147	2
179.9	1
181.01	1
181.3333	1
182.1167	1
183.1038	27
185.051	7
186.7	1
187.1333	1
187.55	1
188.7	1
189	1
189.5	1
189.8	1
191	1
191.35	1
191.6	1
191.85	1
192.1	1
192.3	1
193.0896	2
193.9818	1
195.0521	2
197.1122	56
198.0667	5
198.8583	1
199.2333	1
199.8	1
201.1	1
202.8	1
203	1
203.6	1
204.85	1
205.2	1
205.4	1
205.75	1
206	1
206.375	1
206.9789	1
207.95	1
209.1882	3
209.9704	1
210.3182	2
211.1158	19
211.9933	1
212.9	1
214	1
215.9	1
216.8	1
217.1	1
217.4	1
218.8	1
219.2	1
220.1429	1
221.0458	9
221.7875	1
222.6	1
223.35	1
225.1477	18
226	1
226.4	1
230.9	1
233	1
233.5	1
234.3	1
235.0796	5
236.1	1
236.7	1
237.25	1
238.06	2
245.6	1
248.7	1
249.2	1
249.4	1
250.4	1
251.1591	3
253.1867	999
254.4	1
288	1

NAME: Estriol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
INCHI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
INCHIKEY: InChIKey=PROQIPRRNZUXQM-SBZGPEHISA-N
COLLISIONENERGY: 
FORMULA: C18H24O3
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00136; CAS 50-27-1; LIPIDBANK SST0014;
Comment: PrecursorMz=253.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 164
38.9	1
57.1	1
68.7	1
69.5	1
79.3	1
80.9	1
83.2	1
83.4	1
89.9	1
90.9	1
91.2	1
92.4	1
92.9375	1
93.3	1
94	1
94.75	1
95.2	1
103.1	1
104.9	1
105.4	1
106.6	1
106.98	1
108.9	1
109.2	1
115.1	1
116.3	1
116.5	1
117.1	1
119.1	1
119.8	1
120.6667	1
120.9667	1
121.2	1
124.8	1
130.5	1
130.9	1
131.35	1
131.7	1
132	1
133.015	1
137.3	1
141	1
141.4	1
142.7	1
143.1	1
143.3	1
143.8	1
144.9714	1
145.2	1
145.7	1
146.7	1
146.9	1
147.2667	1
147.7	1
148.9	1
153.1	1
154.2	1
154.6	1
155.3	1
155.525	1
157.1167	12
157.8	1
159.018	3
159.7	1
160.5	1
160.9375	1
161.8	1
164.6	1
165	1
165.4	1
165.9	1
166.5	1
167.3	1
168.5	1
168.8	1
169.2	1
170.3	1
171.1091	1
172.35	1
172.94	1
175.15	1
176.2	1
176.5	1
177	1
178.7	1
178.9	1
179.4	1
179.7	1
180.5	1
180.9	1
181.5	1
181.7	1
181.9	1
182.3	1
182.5	1
183.1281	1
184.55	1
185.1077	1
185.525	1
191.1	1
191.8	1
192.2	1
192.5	1
193.2	1
193.6	1
194.7	1
195	1
195.3	1
195.7	1
196.1	1
196.3	1
197.0911	6
197.7667	1
198.1	1
198.3	1
198.55	1
199.3	1
201.95	1
202.9	1
203.2	1
204.6	1
204.9	1
205.7	1
206.5	1
207.2	1
209.2211	1
209.8714	1
210.3	1
211.0455	2
212.1	1
217	1
217.2	1
217.6	1
217.9	1
220.2	1
220.9548	2
221.9	1
223	1
223.3	1
223.6	1
223.8	1
224.1833	1
225.1316	2
232.8	1
234.5	1
234.9692	1
235.9	1
236.3	1
236.8	1
237.4	1
238.0211	1
238.6	1
245	1
246.8	1
247.9	1
248.1	1
249.5	1
249.7	1
250.1	1
250.6625	1
250.9	1
253.1778	999
254.55	1
254.9	1

NAME: 5-beta-Androstan-17-beta-ol-3-one; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.1
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-NOLKSFPRSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00138; CAS 571-22-2;
Comment: PrecursorMz=273.1, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 274
38.9	1
39.1	2
40	2
41.16038	35
42.3	3
43.08	40
44.5	1
44.8	1
45.1	1
48.2	1
50.4	1
50.6	1
50.8	1
51	1
51.7	1
52	1
52.2	1
53.11429	23
55.11459	264
56.05833	4
57.16326	16
58.65	1
59	1
59.4	1
63.23333	2
63.6	1
63.85	1
65.17077	43
67.12719	545
69.05529	56
70.35	1
71.125	3
72.2	1
73.3	1
74.1	1
75	1
75.97222	6
77.07063	432
79.04407	786
81.11898	570
82.1	2
83.08594	21
84.3	1
85.1	2
85.35	1
88.7	1
91.05008	999
93.11169	556
95.08741	316
96.1	1
97.11636	36
97.91667	2
98.4	1
98.9	1
101	1
101.4	1
101.8	1
103.0312	40
105.0779	631
107.0593	114
109.0766	37
110.05	1
110.425	1
111	2
111.3	1
112.6	1
112.9	1
113.3	1
113.64	2
115.0438	75
117.1257	169
119.1214	176
120.4	5
121.0325	26
121.95	1
122.9714	9
124.1	1
125.3	1
125.6	1
127.0905	14
128.1036	82
129.0989	179
130.1491	74
131.1552	112
131.8833	2
133.1554	43
133.8	1
134.5	2
135.1316	13
135.6	1
135.9	1
136.8	1
137.3	1
137.6	1
139	1
139.2	1
140.14	2
141.1833	12
142.1272	54
143.1161	70
144.1278	36
145.1554	65
146.23	3
147.1731	17
147.9	1
148.3	1
148.9	1
149.175	1
149.9	1
150.2	1
150.75	1
151	1
151.2	1
151.65	1
152.1	4
152.8	2
153.15	3
153.475	1
153.7	1
154.2	6
155.1	20
156.1606	11
157.1988	28
158	3
158.3125	3
159.2226	21
160	1
160.2	1
160.6	1
161.08	3
162.9	2
163.3	1
163.6	1
163.9	1
164.1	1
164.75	3
165.2714	2
166.4	1
167.2667	2
167.9167	2
169.3481	9
170.1667	6
171.0875	11
171.8	1
172.4	1
172.775	3
173.34	3
173.9	1
174.7	1
175.1	1
175.4	1
175.7	1
175.925	1
176.3	1
177.2	1
177.925	1
178.2	1
178.4	1
178.6	1
178.9	1
179.3	1
180.15	1
180.5	1
180.7	1
180.9	1
181.4333	2
182.1	2
182.94	3
183.3	5
184.4364	4
185.2462	9
186	1
186.4	1
187.2571	5
188.181	7
188.9625	21
190	1
190.55	1
190.8	1
191.2	1
191.4	1
192.5	1
192.95	1
194.4	1
195.3	1
195.7	1
195.9	1
196.15	1
197.175	8
198	1
199.2	5
201.2	18
202.1344	94
202.7	1
203.1	1
203.325	1
203.9	1
204.1	1
204.35	1
205.05	1
205.5	1
209.1	1
209.5	1
210.2	1
210.4	1
210.75	1
211	2
211.2375	3
211.6	1
212.05	1
212.5	1
213.1357	9
213.9571	5
215.1479	63
215.95	4
216.4	1
216.8	1
217.275	3
217.9	1
218.6	1
222.7	1
223.25	1
223.9	1
224.6	1
224.93	3
225.3	2
226.193	19
226.9286	2
227.2	2
227.4	2
227.675	1
228.1889	6
229.3	3
229.825	1
230.2	3
230.7	1
231.4	1
232.5	1
237.05	1
237.3	1
238.1	1
238.3	1
238.9	1
239.2	2
239.4	2
239.9	1
240.9	1
241.3	1
241.5	1
241.7	1
242.1833	2
242.9	2
243.4	2
243.9	1
244.25	2
245	2
245.4	1
245.6	1
252	1
252.3	1
253.7	1
255	1
255.45	1
256.1	1
256.3	1
257	1
257.5	1
258	1
262.1	1
270.65	1
271	1
271.6	1
272.95	1
273.5	1

NAME: 5-beta-Androstan-17-beta-ol-3-one; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.1
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-NOLKSFPRSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00139; CAS 571-22-2;
Comment: PrecursorMz=273.1, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 247
38.7	1
38.9	1
39.4	1
40.3	1
41.225	9
42.2	2
42.42	4
43.05111	35
43.7	1
43.9	1
44.2	1
45.1	1
51.25	2
52.4	1
52.94	6
53.33333	5
55.08154	202
56.06	2
57.12333	47
57.7	1
58	1
58.8	1
59.6	1
63.8	1
64.15	1
64.90263	15
67.13215	645
69.12117	127
70	1
70.4	1
70.98824	7
71.3	4
73.3	1
74.8	1
75.2	1
77.06733	195
79.05118	773
81.12195	816
82.35	6
83.13951	63
84.2	1
84.5	2
85.1625	3
87	1
88.1	1
88.6	2
89.4	3
89.7	7
91.06679	870
93.1065	923
95.06907	632
97.13053	74
98	1
98.35	2
99.05	2
99.4	1
100	1
102.24	2
103.0544	26
105.0779	999
107.0801	345
107.9	5
109.1	189
110.1	2
110.54	2
111.1917	9
112.4	1
112.8	1
113.8	1
114.1	1
115.0807	44
117.0966	230
119.1108	361
121.0717	88
123.0333	49
123.7	1
124	1
124.2	1
124.55	1
125.2	1
127.225	12
129.1246	117
130.2186	100
131.1336	274
133.1431	153
134	1
134.4267	6
135.1432	92
136.3	1
137.1143	5
139.1	2
139.7	1
140.3	1
140.8316	7
141.2333	12
142.15	38
143.1039	119
145.1038	225
147.1548	107
148.05	2
148.3333	2
149.19	8
149.9	1
150.5	1
151.04	2
151.3	2
152.1667	2
153.2	2
154.05	2
154.9182	17
155.8	5
157.1487	75
159.1671	168
161.1747	60
162.1	1
163.0778	7
164.2	1
164.8	2
165.1	1
165.3	1
166.325	2
166.8	1
167.3	1
167.5	1
167.8	2
169.0474	22
171.0837	53
172.1	3
173.1929	44
173.8	1
174	1
174.4	1
175.03	4
175.8	1
176.3	1
177.0357	5
177.6	1
178.35	2
178.7	1
179.3	2
180	1
180.9	1
181.2	1
181.5	1
181.7	1
182.1	1
182.3	2
182.9389	7
183.2917	9
184.1	4
184.376	10
185.274	58
186.3	4
186.8	2
187.1138	11
187.4	5
187.9	1
188.2	5
189.0587	36
190	2
190.325	2
191	2
191.4	1
192.3	1
192.5	1
193.1	1
195.2	1
195.7	1
195.9	1
196.1	1
196.5	1
197.1	4
197.4667	5
197.9	3
198.3444	7
199.2181	41
200.124	10
200.8	4
202.1204	84
203.1	1
203.5	1
205.3	1
206.2	1
208.35	1
210	1
210.2	1
210.45	1
210.7	1
211.2118	7
211.7	1
212	2
213.1	12
214.2833	2
214.5	2
215.0879	100
216.0846	10
216.4375	3
217.1719	12
221.6	1
222.9	1
223.4	1
223.9	1
224.45	1
224.775	2
225.1565	9
226.09	31
227.2182	9
227.9438	6
228.4	4
228.9727	9
229.2615	10
230.0562	12
231.35	2
237	1
238.6	1
238.9462	5
239.7	1
239.9833	2
240.3	1
240.5	2
241	1
241.25	2
241.5	1
242.0875	3
242.5	2
242.9	2
243.1	1
244.2143	5
244.8	3
245.1	11
245.4	5
249.1	4
251.3	1
253.25	1
254.3	1
255.3575	16
257.0667	2
257.375	3
258.31	8
270	1
270.6	1
271.1333	2
272	2
272.3	1
272.9	1
273.1333	2
355.1	1

NAME: 5-beta-Androstan-17-beta-ol-3-one; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.1
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-NOLKSFPRSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00140; CAS 571-22-2;
Comment: PrecursorMz=273.1, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 251
37.7	1
38.9	1
41	4
41.4	2
41.6	1
41.9	1
42.1	1
43.18182	10
44.5	1
49.7	1
51.1	1
52.8	1
53.4	1
53.8	1
54.3	3
55.07558	77
56.1	1
57.11316	34
57.9	1
59.4	1
61.8	1
64.5	1
65	2
67.10994	314
69.09474	102
70.075	2
70.4	1
71.08125	7
72.95	1
73.25	1
74.2	1
75.7	1
76.28333	3
77.15588	30
79.04507	444
81.1331	777
83.14773	59
84.1	2
84.5	1
84.92667	7
85.23571	6
87.7	1
88.45	2
88.8	1
89.66666	4
91.0574	440
93.12566	999
95.06194	859
97.06923	87
97.8	1
98.4	2
98.6	1
99.1	3
99.3	2
101.1	1
102.2	1
103.1937	7
105.0895	819
107.0397	437
107.9	3
109.1069	322
110.5833	3
111.1652	21
111.8	1
112.4	1
113.2	1
113.5	1
113.9	1
115.037	12
117.0925	142
119.1028	335
121.1043	271
123.0842	163
123.9	1
124.2	2
124.8667	3
125.4	2
125.8	1
126.4	1
127.2	2
128.0353	8
129.074	69
131.1888	303
133.1668	332
135.1185	222
137	8
138.1	1
138.5	1
139	1
139.25	2
140	1
140.4	1
140.6	1
140.85	3
141.5	4
143.1086	124
145.116	496
147.1514	556
148.0818	5
148.4	4
149.1515	61
149.8	3
150	1
150.7	2
151.1235	8
151.4	2
152.1	1
152.6	1
153.35	2
153.6	1
153.95	1
154.2	1
154.45	2
155.3	4
155.5625	4
155.8	2
156.09	4
157.1862	97
159.1423	528
161.1578	355
161.9	4
162.28	4
163.24	49
163.8	1
164.1	1
164.3	1
164.6	1
164.8	1
165	2
165.7	1
166.1	1
166.6	1
166.8	1
167.2	3
167.7	1
167.9	1
168.3	1
168.7	2
169	4
169.3273	10
169.9846	6
171.1042	105
173.2027	212
173.8	2
174	1
174.2	1
174.6	4
175.1776	44
175.9	1
176.35	2
177.1119	19
177.7	1
178.1	1
179.1667	3
180.1	1
180.4	1
180.6	1
181	1
181.2	1
181.4	1
181.8	1
182.2	1
182.8	3
183	4
183.3182	5
185.1554	164
186.2289	17
187.2532	49
188.2583	5
189.135	54
190.1	1
190.3	1
191.4	3
194.85	1
195.3	1
195.8	1
196.9889	8
197.9	2
198.4706	8
199.2125	179
201.1925	42
202.1463	72
202.8833	3
203.3444	8
204.3	1
204.5	1
205.1	1
205.3	1
205.7	1
207.35	1
208.3	1
208.9	1
209.35	1
211.2133	13
212.26	4
213.1803	72
215.0912	71
216.1	14
217	12
217.3032	28
217.9	1
218.2	1
218.55	2
218.95	1
219.25	1
219.5	1
224.1	1
224.3	1
224.5	1
224.8	1
225.3182	10
226.1568	39
227.2623	34
228.3125	4
229.275	11
230.0409	20
231.0286	3
231.3	1
231.6	1
232.05	1
233	1
236.7	1
238.1	1
238.5	1
238.8	1
239.3	3
240	4
240.3667	16
240.95	5
241.3556	4
242.2714	6
243.29	4
244.2385	6
245.25	41
247.2	1
251.4	1
252	1
253.2	1
254	1
255.3081	255
256.25	5
257	3
258.3396	21
269.7	1
271.0286	3
271.3	2
271.6	1
272	1
272.2375	4
273.2268	37
351	1

NAME: 5-beta-Androstan-17-beta-ol-3-one; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.1
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-NOLKSFPRSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00141; CAS 571-22-2;
Comment: PrecursorMz=273.1, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 250
38.7	1
41.05	1
41.3	1
42.2	1
42.65	1
42.96667	1
43.3	1
43.9	1
45.4	1
52.9	1
53.2	1
54.1	1
54.35	1
54.6	1
55.16364	4
55.6	1
55.8	1
57.24118	7
58.7	1
59	1
59.2	1
64.85	1
65.3	1
66.1	1
67.09944	36
68	1
68.48333	1
69.20816	10
69.9	1
70.1	1
70.5	1
70.9	1
71.2	1
71.5	1
73.1	1
73.3	1
74.8	1
77	2
77.81667	1
79.02833	48
81.05043	139
83.13103	23
83.9	1
84.2	1
84.4	1
84.92667	3
85.30952	4
87.3	1
89	1
89.7	1
91.05	58
93.0986	171
95.05051	236
96	1
96.4	2
97.08371	44
98.5	1
98.925	1
99.25	2
99.6	1
100.5	1
102.4	1
103.04	1
103.9	2
105.0958	142
107.0462	196
107.8786	3
109.1219	186
110	2
111.1929	11
112.5	1
112.7	1
112.9	1
113.1	1
113.4	1
113.9	1
115	1
115.3	1
117.0872	31
117.8	2
118.0643	3
119.0805	95
121.1346	195
123.0701	122
123.875	1
124.1	1
124.8	1
125.2	3
127.05	1
127.8	1
128	1
128.4	1
129.151	10
130.2	6
131.1465	98
133.1435	143
135.1393	188
136.2	1
137.2438	21
137.8	1
138.8895	4
139.4	2
140.8	1
141.35	1
143.0746	25
145.1155	255
147.1424	365
149.1796	65
150.05	1
150.9955	4
152.4	1
152.9	1
153.2	1
154	1
154.7	1
155	1
155.3	1
155.6	1
155.9	1
156.1	1
156.4625	2
157.1232	31
159.1652	398
161.1571	260
162.1	3
163.1906	49
163.95	1
164.35	1
165.0778	5
166.2	1
166.8	1
167.05	2
167.4	1
167.8	1
168	1
168.7	1
168.9	1
169.1	1
169.3	1
169.75	1
170	1
171.1057	49
171.8	1
172.3	4
173.1637	223
173.9	2
174.225	2
175.1636	26
175.85	1
176.2	1
177.1964	22
178.35	1
178.65	1
179.1833	2
179.7	1
179.9	1
180.35	1
180.8	1
181.05	1
181.3	1
181.75	1
182.125	1
182.4	1
182.775	1
183.4	1
183.75	1
185.1881	134
187.1961	41
188	1
189.203	26
190.175	1
191.1222	11
192.3	1
193.3	1
195.1167	1
196.35	1
196.6	1
197.0167	2
198.0222	2
199.2039	165
201.1843	102
202.0778	14
203.1848	18
203.5	3
204.5	1
205.1	2
206.8	1
207.05	1
208.1	1
208.75	1
209.2	1
209.5	1
210.85	1
211.28	2
211.6	1
212.0625	2
212.3	2
213.2435	72
215.2405	33
216.2437	3
217.1697	29
217.9	1
218.1	1
218.6	1
219.1	1
219.3	1
222.3	1
224.4	1
224.9	1
225.3333	2
226.2286	10
227.2339	34
228.2	3
229.2265	20
230.1467	6
231.0889	4
231.4	1
233.1	1
236.85	1
237.2	1
237.5	1
238.1	1
238.7	1
239.0286	1
240.2792	10
241.1778	4
242.0556	2
242.5	1
243.0636	2
244.05	2
244.4	2
244.6	1
245.2156	38
246.5	1
251.3	1
252.4	1
252.98	2
253.5	2
255.3105	999
256.9	1
257.1	1
257.4	1
258.2568	15
262.5	1
270	1
270.2	1
271.025	1
271.4	1
271.8	1
273.3028	314

NAME: 5-beta-Androstan-17-beta-ol-3-one; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.1
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-NOLKSFPRSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00142; CAS 571-22-2;
Comment: PrecursorMz=273.1, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 249
39	1
42.7	1
43	1
43.2	1
53.3	1
54.9	1
55.2	1
55.8	1
56.725	1
57.275	1
66.2	1
67.05625	1
67.3	1
67.6	1
67.9	1
68.45	1
69.01667	1
69.9	1
70.4	1
70.8	1
71	1
76.9	1
77.5	1
78	1
78.35	1
79.13333	1
79.8	1
80.3	1
81.12286	10
82.1	1
82.46	1
82.9	1
83.9	1
84.1	1
84.4	1
85.1	1
89.9	1
90.945	1
91.7	1
92	1
93.08523	13
95.07222	22
96.2	1
97.13947	6
98.1	1
98.35	1
98.7	1
98.9	1
99.2	1
99.5	1
103.4	1
103.6	1
103.8	1
104.2	1
105.0577	11
106	1
106.2	1
107.0617	22
107.8	1
108.3	1
109.1075	21
109.9	1
110.2	1
111.025	2
111.7	1
112.75	1
113	1
115.7	1
115.9	1
116.3	1
116.9889	1
118.1	1
119.0779	9
121.1598	34
123.0569	20
124.6	1
124.96	1
125.3	1
125.5	1
127.2	1
127.4	1
127.7	1
129.1	1
129.6	1
130.3	1
131.1019	8
131.7	1
132.125	1
133.1252	24
134.0733	1
135.1303	32
136	1
136.6	1
137.2165	7
138.89	1
139.2333	1
139.8	1
140.9	1
141.2	1
141.8	1
142.3	1
142.6	1
142.98	1
143.25	1
145.0979	44
147.166	63
147.8	1
148.2	1
149.1037	12
149.8	1
150.1	1
151.0964	4
152.2	1
153.1	1
156	1
156.8	1
157.3	1
159.1478	76
159.9	1
161.1307	61
163.1841	15
163.8	1
164.2	1
164.5	1
165.1445	1
166.1	1
166.4	1
167	1
167.4	1
168.65	1
169.05	1
169.35	1
169.9	1
170.2	1
171.1	3
171.6	1
171.95	1
173.2033	36
174.05	1
174.375	1
175.1739	10
177.251	8
178.3	1
178.6	1
178.9667	1
179.3636	1
179.7	1
180.1	1
180.7	1
180.9	1
181.35	1
182.2	1
182.7	1
182.9	1
183.2	1
184.2875	1
185.1436	24
187.2891	7
187.7	1
188.1	1
188.3	1
189.1924	8
190.1	1
190.4571	1
191.2	5
192	1
193.3	1
193.5	1
194.8	1
195.2	1
195.4	1
195.9	1
196.95	1
197.2	1
197.5	1
198.2	1
198.4	1
199.1945	38
200.3667	1
201.203	45
203.2596	9
203.9	1
204.7	1
205.2	1
205.6	1
207.2	1
209.25	1
210.2	1
210.8	1
211.025	1
211.7	1
212.1	1
212.4667	1
213.2325	21
213.925	1
215.1831	10
216.2	1
216.4	1
217.213	3
221.6	1
225.3	1
226.2429	2
227.2748	9
227.9	1
228.2	1
228.4	1
229.2857	5
230.3	1
230.5	1
230.7	1
231.0583	1
237.3	1
238.9	1
239.9375	1
240.65	1
241.25	3
241.7	1
242.25	1
242.5	1
242.8	1
243.25	1
243.55	1
244.1	1
244.5	1
245.1103	9
248.55	1
250.8	1
251.3	1
251.5	1
252	1
252.5	1
253.1187	1
253.8143	1
255.3183	690
256.6	1
256.85	1
257.3	1
258	1
258.3171	3
259.5	1
270.2	1
270.8	1
271.4	1
273.328	999
274.4	1
274.95	1
275.4	1
346	1
365.2	1

NAME: 5-beta-Androstan-17-beta-ol-3-one; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.1
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-NOLKSFPRSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00143; CAS 571-22-2;
Comment: PrecursorMz=273.1, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 185
32.5	1
66.8	1
78.4	1
79.6	1
80.6	1
81.1	1
81.4	1
82.8	1
83.3	1
92.7	1
93.1	1
94.65	1
94.9	1
96.4	1
96.9	1
97.3	1
99.2	1
104.7	1
105.2	1
105.9	1
106.4	1
106.8857	1
108	1
108.6	1
108.98	1
109.3	1
110.9	1
111.3	1
112.95	1
116.6	1
117.8	1
119.2	1
119.9	1
120.2	1
120.8	1
121.025	1
122.35	1
122.8125	1
123.5	1
124.6	1
125	1
131.3	1
132.2	1
133.025	1
133.4	1
133.8	1
134.2	1
134.4	1
135.155	2
136	1
136.7	1
137.4	1
138	1
138.7	1
139	1
143	1
143.3	1
143.8	1
144.2	1
144.5	1
145.1259	1
146	1
146.25	1
147.1969	3
148.4	1
148.6	1
149.3	1
149.5	1
151	1
152.75	1
153.1	1
154.9	1
156.85	1
157.3	1
157.9	1
158.1	1
159.0222	2
160.1	1
160.3	1
161.0731	1
162.4	1
162.6	1
162.8	1
163.25	1
164.75	1
165.225	1
165.6	1
167.4	1
171	1
172.2	1
173.13	2
174.85	1
175.125	1
176	1
176.2	1
176.8	1
177.2222	1
177.7	1
183.1	1
184.3	1
184.5	1
185.2182	1
185.85	1
186.2	1
186.5	1
187.4	1
188.2	1
188.5	1
188.9	1
189.24	1
191.0692	1
192.4	1
192.9	1
195.2	1
198.6	1
198.925	2
199.2882	2
200	1
200.4	1
201.3088	2
202.05	1
202.3	1
202.5	1
202.9	1
203.4333	1
205	1
205.3	1
205.9	1
209.3	1
210.8	1
211.2	1
212.1	1
212.925	1
213.5	1
214	1
214.5	1
215.121	1
215.4	1
216.1	1
216.3	1
217.05	1
217.6	1
225.5	1
226	1
226.4	1
227.052	1
227.475	1
227.9	1
228.1	1
229.2333	1
229.6	1
230.1	1
230.6	1
231	1
237.05	1
237.3	1
237.5	1
239.9	1
240.625	1
241.2	1
241.7	1
244.1	1
244.4	1
244.8167	1
245.2375	1
245.6	1
252.7	1
253.3	1
255.3231	138
256.2	1
258.3	1
258.9	1
259.4	1
264.4	1
265	1
265.3	1
268.3	1
268.9	1
269.9	1
270.1	1
270.975	1
273.3284	999
274.9	1
275.2	1
390.5	1

NAME: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 257.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=CBMYJHIOYJEBSB-GCFMDFLISA-N
COLLISIONENERGY: 
FORMULA: C19H32O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00145; CAS 1851-23-6;
Comment: PrecursorMz=257.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 230
38.2	1
38.5	1
38.8	1
39.1	2
41.10983	87
43.15155	36
43.9	1
44.2	1
48.7	1
50.45	1
51.07143	2
51.7	1
53.10833	36
55.08486	527
56.2	1
57.156	3
58.1	1
58.5	1
61.3	1
62.3	1
63.05	1
63.5	1
65.13703	80
67.13062	999
69.1227	115
70.05	1
71.06667	1
71.4	1
72.4	1
73.95	1
74.6	1
75.3	1
77.06831	433
79.06315	925
81.1237	712
83.11087	41
84.35	1
85	1
86.8	1
87.3	1
87.7	1
91.0776	948
93.11886	467
95.08509	344
96.4	1
96.8	1
97.3	1
99.95	1
100.75	1
101	1
103.1187	73
105.0651	632
107.0666	120
108.055	2
109.1521	38
110.1	1
110.3	1
110.9	1
112.6	1
112.9	1
113.3	1
115.0287	46
117.0934	108
119.0754	186
120.4	1
121.1128	19
122.05	1
122.5	1
122.9	1
123.55	1
124.3	1
124.85	1
125.4	1
125.9	1
126.2	1
126.4667	1
128.1536	19
129.1	46
131.1681	67
132.1778	6
133.1696	46
134.19	1
134.4625	1
135.1292	8
138.6	1
139.1	1
139.5	1
139.8	1
140.05	1
141.016	6
142.1046	5
143.0871	16
144.0973	8
145.1114	37
147.1311	12
147.9	1
148.45	1
149.1357	2
149.7	1
150.1	1
150.4	1
150.8	1
151.2	1
152.1167	1
153	1
153.3	1
153.6	1
153.8	1
154.125	1
155.1	2
156.1091	2
157.1837	5
158.2154	3
159.084	8
160.1	1
160.3	1
160.7	1
160.9409	2
161.2818	2
163.3	1
163.6	1
164.3	1
164.6	1
164.9	1
165.2714	1
166.25	1
166.6	1
166.9	1
167.25	1
168.1	1
168.5	1
168.975	1
169.375	1
169.6667	1
170.3333	1
171.1091	2
171.8	1
172.8	1
173.2	4
173.9	1
174.3	1
174.6	1
175.025	1
175.7	1
176	1
176.4	1
177.8	1
178.25	1
178.6	1
179.2	1
179.4	1
179.9	1
180.7	1
180.9	1
181.4	1
182.2	1
182.4	1
182.9	1
183.35	1
183.6	1
184	1
184.2	1
185.0333	1
186.375	1
186.6	1
187.3	1
187.5	1
187.7	1
187.9	1
188.1	1
188.4	1
188.7	1
189.15	1
189.4	1
189.7	1
190	1
195.5	1
196.1	1
196.95	1
197.7	1
198	1
198.2	1
198.45	1
198.8	1
199	1
199.3	1
200.1393	3
201.23	1
201.976	3
202.7	1
203.1	1
209.3	1
210.8	1
212.5	1
213.1	1
214.1	1
214.3	1
214.95	1
215.3	1
215.5	1
215.8	1
224.1	1
224.8	1
225	1
226.1379	13
227.2131	7
228.1058	8
229.25	1
231.3	1
231.5	1
236.95	1
237.2	1
238.1	1
239.2667	1
240	1
240.3	1
240.7	1
241.1	1
241.3	1
241.7	1
242.2	1
242.4	1
242.7	1
254.7	1
255.2	1
255.55	1
256.3	1
281.6	1
285.7	1
291.6	1

NAME: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 257.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=CBMYJHIOYJEBSB-GCFMDFLISA-N
COLLISIONENERGY: 
FORMULA: C19H32O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00146; CAS 1851-23-6;
Comment: PrecursorMz=257.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 245
38.6	1
39	1
39.275	1
40.1	1
41.09302	30
43.145	23
44.7	1
45	1
45.2	1
50.5	1
50.7	1
51.15	1
51.8	1
52.15	1
53.10889	10
55.09418	429
56.78125	2
57.1147	8
58.8	1
59.2	1
60.9	1
61.65	1
62.4	1
63.15	1
63.4	1
67.12481	999
69.11837	165
70.2	1
70.8	1
71.27143	1
74.45	1
74.775	1
75.1	1
75.5	1
77.06882	154
79.07203	757
81.11515	989
83.09933	120
84.4	1
85	1
85.4	1
87	1
87.3	1
88.48333	1
91.07756	807
93.10045	762
95.07118	626
96.2	1
96.97826	3
97.3	1
97.75	1
98.8	1
99.15	1
99.5	1
100.65	1
101	1
101.3	1
101.55	1
101.8	1
103.0754	42
105.058	861
107.0645	307
109.1331	143
109.9	1
110.2	1
110.9	1
111.1	1
111.4	1
111.6	1
113	1
114.1	1
115.073	11
117.1072	92
119.0781	341
121.1125	82
121.9	1
123.0418	11
123.8	1
124.2	1
124.9	1
125.1	1
125.4	1
125.9	1
126.1	1
127.1	1
128.2655	7
129.1022	21
131.1421	96
133.1437	110
134.3885	3
135.1343	42
136	1
136.2	1
136.4	1
136.7	1
137	1
137.4	1
140.1	1
140.45	1
140.7625	1
141.1	1
141.3	1
143.1083	16
145.0697	79
147.1227	85
147.9	1
148.38	1
149.125	22
150.1	1
151	1
151.3	1
151.5	1
151.7	1
152	1
152.8	1
153.2	1
153.8	1
154.16	1
155.1273	3
156.2	1
156.7	1
157.1788	10
157.8	1
158.2423	3
159.1452	40
161.2034	47
162.1	1
163	1
163.2	1
163.43	1
163.7	1
164.6	1
164.85	1
165.1	1
165.5	1
165.7	1
165.9	1
166.1	1
167	1
167.2	1
167.45	1
167.7	1
168	1
169.0625	1
169.3167	1
170.1	1
171.1053	4
171.6	1
172.2	2
173.229	14
174.1	1
174.4	1
175.0945	12
175.9	1
176.2	1
177.1	1
177.45	1
177.9	1
178.1	1
178.4	1
179.4	1
180.9	1
182.1	1
182.7	1
183.3	1
183.7	1
183.9	1
184.3	1
184.7375	1
185.1583	3
186.0667	2
187.2135	12
189.3	4
189.9	1
190.5	1
190.8	1
191.2	1
192	1
192.3	1
193	1
194.85	1
195.25	1
195.5	1
195.8	1
196.5	1
196.7	1
197.1667	1
198	1
198.4	1
199.4	2
200.01	2
201.178	14
202.1	2
202.325	1
203.075	1
207.8	1
211.2	1
211.4	1
212.9	1
213.1	1
214.0375	1
214.3	1
215.1846	1
216	1
216.6	1
217.7	1
217.9	1
223.9	1
224.1	1
225.1	1
225.3	1
226.1469	7
227.1615	6
228.1297	17
228.9444	2
229.4167	1
229.7	1
231.2	1
231.4	1
236.7	1
237.2	1
237.4	1
238.1	1
238.725	1
239.1375	2
239.5	1
239.8	1
240	1
240.2	1
240.4	1
240.7	1
241.2286	1
241.9	1
242.2	1
242.45	1
242.7	1
253.2	1
254.9833	1
255.4	1
255.7	1
255.9	1
256.35	1
257.3	1
257.5625	1
257.8	1

NAME: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 257.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=CBMYJHIOYJEBSB-GCFMDFLISA-N
COLLISIONENERGY: 
FORMULA: C19H32O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00147; CAS 1851-23-6;
Comment: PrecursorMz=257.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 219
38.75	1
39.6	1
39.9	1
40.99546	5
42.13333	1
43.32105	5
43.8	1
50.4	1
50.65	1
51.05	1
51.4	1
51.7	1
52	1
53.4	1
55.09203	180
55.91667	1
56.225	1
56.5	1
57.20572	9
58.1	1
61.7	1
62	1
63.4	1
63.9	1
64.1	1
64.65	2
67.10755	608
69.10856	157
70.3	1
70.5	1
71.12727	3
71.6	1
72.7	1
73.1	1
74.6	1
74.9	1
75.6	1
75.9	1
77.06883	40
79.06194	499
81.10695	999
83.12826	277
84.31667	1
84.9	1
85.1	1
85.4	1
86.6	1
86.9	1
87.3	1
87.6	1
88.2	1
91.055	443
93.09087	869
95.06945	913
97.09824	14
99.9	1
100.7	1
101.15	1
101.4	1
101.9	1
105.0526	728
107.0652	467
109.1217	475
110.725	1
111.25	1
112.5	1
112.8	1
113.55	1
114.2	1
115.025	3
117.0719	53
119.0647	448
121.1119	226
123.0954	60
124.3	1
124.9	1
125.2	1
126.25	1
126.7	1
126.9	1
127.2	1
127.6	1
127.9333	1
128.3154	2
129.1326	12
131.1567	103
133.1468	243
134.2	6
135.1404	218
137.0882	4
137.4	1
140.3	1
140.5	1
140.8714	1
141.4	1
142.1	1
143.0883	7
143.7462	3
145.1195	155
147.1553	377
149.1508	133
150.2	1
150.5	1
150.9	1
151.175	1
151.4	1
152.7	1
152.9	1
153.3	1
154.2	1
155	1
155.9	1
157.2387	8
159.1326	74
161.1402	318
162.5	1
163.1886	37
164.3	1
164.6	1
165.4	1
166.75	1
167.4	1
168	1
168.4	1
169.0625	2
169.6	1
169.8	1
170.8	1
171.1304	6
172.185	2
173.2045	55
174.2773	3
175.1646	122
176.3	1
177.1125	1
177.5	1
178.3	1
178.5	1
179.05	1
179.3	1
179.8	1
181	1
181.35	1
181.6	1
182	1
183.2	1
184.2	1
184.54	1
185.2197	8
186.2	2
187.1722	53
189.2312	34
190.25	1
190.8	1
191.1	1
191.4	1
194.1	1
194.4	1
195	1
195.3	1
195.5	1
196.25	1
196.6	1
196.9	1
197.1778	1
198	1
199.2647	8
201.1798	90
203.3	1
203.6	1
203.8	1
205.5	1
208.3	1
209.2	1
209.5	1
209.9	1
210.45	1
211.2	1
211.45	1
211.75	1
212	1
212.2	1
213.2	2
214.1647	4
215.1853	12
216.15	1
217	1
218	1
221.1	1
221.4	1
223	1
223.7	1
224.2	1
224.7	1
225.0167	1
225.3	1
225.55	1
226.4	1
227.114	6
228.2333	15
229.1441	12
229.8	1
231	1
237	1
237.3	1
237.5	1
238.4	1
238.88	1
239.25	4
239.85	1
240.5	1
240.7	1
241	1
241.3778	1
242.3622	5
254.85	1
255.2	1
256.0125	1
257.3374	66

NAME: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 257.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=CBMYJHIOYJEBSB-GCFMDFLISA-N
COLLISIONENERGY: 
FORMULA: C19H32O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00148; CAS 1851-23-6;
Comment: PrecursorMz=257.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 203
38.6	1
39.4	1
40.9	1
42	1
42.3	1
42.9	1
43.25	1
43.5	1
50.9	1
51.2	1
51.4	1
52.8	1
53.3	1
55.08727	31
57.11739	4
58.4	1
59.1	1
64.05	1
64.5	1
64.9	1
65.21667	1
67.12144	164
69.09375	78
69.9	1
70.3	1
70.6	1
70.9875	1
71.3	1
75.3	1
75.6	1
76	1
77.05582	8
79.05578	114
81.11153	509
83.11441	209
84.25	1
85	1
85.6	1
87.4	1
88.45	1
88.7	1
89.1	1
89.5	1
91.07294	111
93.09941	331
95.08271	644
97.1582	24
98.8	1
101	1
101.5	1
101.9	1
102.1	1
103.4077	3
105.0603	289
107.0557	329
109.1005	556
110.2	1
110.5625	1
111.1625	6
112.55	1
114.45	1
115.15	1
117.0202	15
119.0806	228
121.1143	321
123.0838	145
123.8	1
124.9833	1
125.3	1
125.7	1
126.3	1
127.6	1
127.9	1
128.2	1
128.45	1
129.1438	2
131.1304	43
133.1344	239
135.1295	444
137.1673	16
138.3	1
138.8	1
139.1	1
140.7	1
141	1
141.3	1
141.975	1
142.2	1
142.9167	2
143.2	2
145.1431	91
147.146	705
149.1641	382
150	1
150.3	1
150.8	1
151	1
151.25	1
152.3	1
152.7	1
153.1	1
153.3	1
154.2	1
154.9	1
155.2	1
155.4	1
155.6	1
155.85	1
156.3	1
157.2483	3
159.1484	62
161.1347	716
163.1937	94
164.2	1
165	1
165.45	1
167.05	1
167.3	1
168.2	1
169.125	1
170.1286	1
170.8857	1
171.3308	1
171.8	1
173.2052	76
175.1713	458
177.2509	11
178	1
179.1	1
180.8	1
181.3	1
182.15	1
182.45	1
183.225	2
183.65	1
185.3	2
187.1723	141
188.1278	4
189.2165	103
189.9	1
190.2	1
190.7	1
191.1	1
191.4	1
193.5	1
194.35	1
195	1
195.2	1
195.4	1
195.7	1
196	1
196.4	1
196.65	1
196.9	1
197.17	2
197.9	1
198.15	1
199.1087	4
201.1969	268
202.1143	3
203	1
208.2	1
208.5	1
209.1	1
209.8	1
211.05	1
211.3	1
213.2333	2
215.25	45
216	1
216.3	1
216.575	1
222.9	1
223.975	1
224.35	1
224.6	1
225	1
225.3	1
226.075	1
227.1	4
228.2	13
229.2121	32
230	1
230.6	1
235.8	1
238.3	1
239.2	8
240.2	1
240.4	1
240.9	1
241.4	1
242.2688	9
250.4	1
252.7	1
253.2	1
254.4	1
254.75	1
255.2429	3
257.3373	999
258.1	1
258.7	1
259.3	1
283.6	1

NAME: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 257.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=CBMYJHIOYJEBSB-GCFMDFLISA-N
COLLISIONENERGY: 
FORMULA: C19H32O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00149; CAS 1851-23-6;
Comment: PrecursorMz=257.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 196
41.2	1
42.4	1
42.6	1
43.2	1
51.4	1
52.75	1
53.8	1
54.3	1
55.13571	1
55.5	1
56.6	1
56.93333	1
57.5	1
63.6	1
65.15	1
66.1	1
66.98667	2
69.06687	3
70.25	1
70.7	1
70.9	1
71.2	1
76.6	1
76.9	1
77.225	1
77.5	1
77.7	1
78.1	1
79.07091	2
79.93077	1
81.10738	21
81.83889	1
83.11146	13
84	1
84.35	1
84.7	1
84.9	1
86.9	1
88.5	1
89.1	1
89.3	1
89.5	1
89.7	1
91.02636	2
92.1	1
93.1066	9
95.05878	41
96	1
96.53529	1
97.14667	2
97.8	1
101.8	1
102.5	1
103.1	1
103.8	1
105.0368	10
107.0498	21
109.1015	37
110	1
111.02	2
112.4	1
114.7	1
115.35	1
116.2	1
116.8833	1
117.175	1
119.0924	9
121.1039	35
123.0711	17
124	1
125.1125	1
126.3	1
127.2	1
127.95	1
128.6	1
128.9286	1
129.3	1
129.7	1
130	1
131.0811	2
133.1412	16
135.1303	68
136.26	1
137.152	2
138.85	1
139.1	1
140.9	1
141.1	1
142.2	1
142.5	1
143.1286	1
144	1
145.0987	6
147.147	93
149.1451	43
150.1	1
150.45	1
151	1
151.4	1
152.4	1
153	1
153.6	1
154.5	1
154.7	1
155.1	1
155.3	1
156.15	1
156.7	1
157.025	1
157.7	1
159.1635	5
161.1391	101
163.1996	13
165.175	1
165.8	1
166.4	1
166.8	1
168.5	1
168.925	1
170.25	1
170.7714	1
171.2	1
171.8	1
172.5	1
173.1879	8
175.1719	97
176.3889	1
177.2818	1
178	1
179.1	1
179.3	1
181.2	1
181.85	1
182.9	1
183.2	1
184.5	1
184.9267	1
187.1885	19
189.2267	15
191.3	1
191.5	1
195.1	1
195.3	1
196.4	1
196.7	1
197.3286	1
197.7	1
198	1
198.2	1
198.4	1
199.1806	1
200.1182	1
201.1673	46
202.2	1
202.6	1
202.9625	1
203.6	1
207	1
209.35	1
210.1	1
210.9	1
211.375	1
213.2182	1
215.2224	8
216.2	1
220.9	1
221.3	1
223.85	1
224.1	1
224.4	1
225.2182	1
225.6	1
226.6	1
227.15	1
227.5	1
227.7	1
229.2737	5
236.9	1
238.2	1
239.3345	1
240.1	1
240.4	1
241	1
242.3077	1
247.8	1
251.1	1
251.85	1
252.1	1
252.5	1
253.4	1
253.8	1
254	1
254.4	1
254.625	1
257.3257	999
275.1	1

NAME: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 257.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1
INCHIKEY: InChIKey=CBMYJHIOYJEBSB-GCFMDFLISA-N
COLLISIONENERGY: 
FORMULA: C19H32O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00150; CAS 1851-23-6;
Comment: PrecursorMz=257.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 166
54.1	1
54.7	1
66.9	1
67.1	1
67.3	1
69.1	1
69.4	1
78.75	1
79	1
79.3	1
80	1
81.14762	1
82	1
82.6	1
83.08571	1
90.8	1
91.1	1
91.4	1
92.35	1
93.025	1
94.1	1
94.425	1
95.03187	1
95.8	1
96.2	1
96.75	1
97.15	1
104	1
104.8167	1
105.3	1
105.9	1
106.2	1
106.9391	1
108	1
108.3	1
109.0095	1
110.8	1
111.2	1
111.6	1
117.5	1
117.9	1
118.5	1
118.7	1
118.96	1
119.2	1
121.0893	2
121.8	1
122.175	1
122.4667	1
122.9	1
124	1
124.9333	1
125.4333	1
126.3	1
130.55	1
131	1
131.2	1
131.7	1
132.2	1
133.0485	1
133.3	1
133.9	1
134.2	1
135.0977	4
135.8	1
136.7	1
137.1	1
141.6	1
142.8	1
144.6	1
144.8833	1
145.15	1
145.45	1
147.1618	7
149.1347	4
150.8	1
151.05	1
152.4	1
157	1
157.4	1
158.8818	1
159.3111	1
159.6	1
161.1276	10
163.1236	1
164.55	1
165	1
165.2	1
165.45	1
168.9	1
170.7	1
170.9	1
171.35	1
171.6	1
172.1	1
173.0895	1
173.5	1
174.2308	1
175.1664	13
175.9	1
176.1	1
177.2167	1
178.7	1
182.95	1
183.3	1
184.9	1
185.3	1
186.125	1
187.1309	2
188.2	1
189.2692	1
190.1	1
190.4	1
194.9	1
196	1
196.8	1
197.1	1
198.4	1
199.2	1
199.55	1
200	1
201.2005	5
202.3	1
202.5	1
202.9	1
203.1	1
203.5	1
203.7	1
211.5	1
212.9	1
213.3	1
213.5	1
214.3	1
215.2257	1
221.3	1
224	1
224.7	1
225.1	1
225.6	1
227.15	1
227.4	1
228	1
228.2	1
228.4	1
229.154	1
229.5	1
238.7667	1
239	1
239.3333	1
240	1
241	1
241.8	1
242.2	1
242.43	1
250.4	1
251.4	1
251.9	1
252.1	1
252.3	1
252.9	1
253.5	1
254.4	1
257.3197	999
258.8	1
259.6	1
275.1	1

NAME: Epicholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-LNXFVTSZSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00152; CAS 516-95-0; LIPIDBANK SST0206;
Comment: PrecursorMz=371.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 253
38.8	1
39.5	1
40	1
41.1579	21
42.2	1
43.14474	41
44.3	1
45.2	1
51.2	1
51.4	1
52	1
52.8	1
53.17273	3
53.4	2
55.11571	291
57.17549	138
58.6	1
63.75	1
64.3	1
65.15556	5
65.58823	5
67.12611	586
69.13393	470
71.12056	49
72.3	1
72.975	1
73.2	1
73.7	1
74.3	1
75	1
75.6	1
76	1
77.0792	34
79.04202	349
81.12398	979
83.12354	139
84.7	1
84.98667	4
85.3	3
87	1
88.35	1
88.7	1
89.35	1
89.6	1
91.07956	122
93.11496	514
95.08061	999
97.17424	36
97.85	1
100.2	1
102.4	1
103.05	1
103.3	1
103.6	2
104.1	1
105.0482	74
107.0387	270
109.1253	268
110.2	1
111.025	2
111.4	1
111.6	1
114.1	1
114.9	1
115.25	1
115.7	1
116.1	1
116.8	1
117.2286	4
117.7	1
119.1056	48
121.1325	88
122	1
123.0856	34
124.2	1
124.45	1
127.2	1
128.9	1
129.1	1
130	1
130.3	1
130.81	3
131.2	3
132.1	1
132.4	2
133.08	19
133.7	1
135.1558	59
135.9	1
136.1	1
136.4	1
136.65	1
137.2375	4
141.6	1
141.8	1
142.05	1
142.8	1
144	1
144.45	1
145.03	3
145.3	2
145.6	1
146.1	1
147.1486	19
147.8	1
148.2	1
148.4	2
149.2385	14
151.3	1
152	1
155.9	1
156.6	1
157.1	1
157.6	1
158.15	1
158.4	1
159.0667	2
159.4	1
159.7	1
160.1	1
160.4	1
160.6	1
161.1071	8
161.65	2
162.3	1
163.0833	3
164.8	1
167.1	1
173	1
173.4	1
173.6	1
173.8	1
174	1
174.2	1
174.4	1
174.6	1
175.3833	2
176.5	1
176.85	1
177.2	1
177.95	1
178.2	1
179.1	1
183.9	1
186.9	1
187.1	1
187.3	1
188.9	1
189.15	1
189.65	1
191.1	1
191.3	1
192.4	1
193.7	1
201.2	1
201.6	1
202.05	1
202.35	1
202.95	1
203.6	1
206.05	1
207.1	1
208.7	1
215	1
215.25	1
215.5	1
215.8	1
216.1	1
216.4	1
217	1
217.6	1
218.1	1
218.5	1
227.7	1
228.3	1
229.2	1
229.4	1
229.6	1
230.2	1
231	1
231.8	1
233	1
233.2	1
236.7	1
239	1
239.2	1
240.1	1
240.35	1
241.3	1
241.5	1
242	1
242.3	1
242.5	1
243	1
243.2	1
243.6	1
244.1	1
245	1
245.6	1
247.6	1
251.4	1
252.2	1
253.1	1
253.5	1
254.9	1
256.3	1
256.9	1
257.3	1
258	1
258.2	1
258.4	1
258.9	1
259.15	1
259.45	1
260.6	1
265	1
265.5	1
266.3	1
267.2	1
268.9	1
269.5	1
270.7	1
271	1
271.3	1
271.9	1
272.1	1
273.6	1
273.9	1
279	1
281	1
282.1	1
283.9	1
284.9	1
285.35	1
286.3	1
286.5	1
293.7	1
300.1	1
311.4	1
313.3	1
313.6	1
313.8	1
315.3	1
315.5	1
326.4	1
327.7	1
328.1	1
341.3	1
341.9	1
342.1	1
342.6	1
352	1
354.5	1

NAME: Epicholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-LNXFVTSZSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.8209
IONMODE: Positive
Links: MassBank FFF00153; CAS 516-95-0; LIPIDBANK SST0206;
Comment: PrecursorMz=371.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 294
39.1	1
39.4	1
41.06667	5
41.6	1
42.08333	1
43.06046	17
44.7	1
44.9	1
45.25	1
50.5	1
51.1	1
52.5	1
52.7	1
53.4	1
55.11375	135
55.7	3
57.14523	115
58.9	1
63.3	1
64.65	1
64.9	1
65.33	2
67.13633	286
69.10754	328
71.14692	53
72.2	1
72.4	1
72.6	1
73.1	1
74.3	1
76.15	1
76.4	1
77.13784	15
77.78462	3
79.05867	146
81.1237	784
83.1195	193
84.3	1
84.97778	9
86	1
87.9	1
88.5	1
88.9	1
89.1	1
89.5	1
89.8	1
91.07643	57
93.10496	327
95.07454	999
97.14906	86
98	1
98.3	1
101	1
101.3	1
102.3	1
103.1	1
103.5	1
104	1
105.0464	45
107.0456	235
109.1246	410
110.2167	1
111.1022	9
112	1
112.2	1
112.5	2
113	1
115.5	1
116.2	1
116.6	1
117.1	1
117.3	1
117.5	1
118	1
119.1083	19
121.1215	151
121.96	2
122.2	2
123.0652	72
125.45	1
128.8	1
129.2	1
129.45	1
130.1	1
131.2778	2
132.1167	1
133.0951	25
135.1578	135
135.9	1
136.1	1
136.475	1
137.1518	17
137.7	1
142.7	1
142.9	1
144.5	1
144.8	1
145.1	1
145.725	1
146.3	1
147.1857	20
149.1518	63
150.4	1
150.8	1
151.1786	3
151.7	1
155.5	1
156.6	1
156.9	1
158.2	1
158.7	1
159.26	2
159.8	1
160.1	1
160.4	1
161.1889	15
161.95	1
163.2066	25
164	1
164.3	1
164.9	2
165.2	2
165.8	1
170.8	1
171	1
171.6	1
172	1
172.4	1
172.975	1
173.3	1
173.5	1
173.8	1
174.05	1
175.1062	6
175.9	1
176.2	1
177.2444	4
177.8	1
178.8	1
179	1
179.375	2
180.3	1
181	1
181.4	1
183.15	1
185	1
186	1
186.3	1
187.2	1
187.5	1
188.1	1
189.2643	11
190.1	1
191.0833	1
191.4	1
193.2625	2
193.5	1
195.4	1
198.6	1
200.6	1
201.2	1
201.6	1
202.2	1
202.5	1
203.1273	4
205.3625	2
207.2	1
207.4	1
213.2	1
213.4	1
214.3	1
215.3	1
215.5	1
215.75	1
216.175	2
216.975	1
217.225	2
217.6	1
218.05	1
218.8	1
219.1	1
219.3	1
220.95	1
221.25	1
221.5	1
222.5	1
223.2	1
223.4	1
225.8	1
226.3	1
226.5	1
227	1
227.7	1
228.8	1
229.3	1
229.8	1
230	1
230.25	1
231	1
231.3	1
231.5	1
232.8	1
233	1
233.3	1
233.5	1
234.95	1
235.35	1
239.5	1
241.7	1
242.9	1
243.2	1
243.4	1
243.6	1
243.9	1
244.4	1
245.3	1
246.5	1
247.1	1
247.3	1
247.5	1
247.8	1
249.3	1
251.1	1
252.55	1
254.8	1
255.5	1
255.7	1
255.95	1
256.4	1
257	1
257.5	1
258	1
258.6	1
259.325	1
261.15	1
261.7	1
263.4	1
265.1	1
265.5	1
265.9	1
266.8	1
267.05	1
267.3	1
268	1
268.3	1
269.1	1
269.3	1
271.3667	1
272.6	1
273.2	1
273.5	1
275.2	1
275.45	1
276.2	1
279.8	1
283.3	1
283.8	1
285.125	1
286	1
286.2	1
286.4	1
286.85	1
287.5	1
289.1	1
292.7	1
298.3	1
299	1
299.5	1
300	1
303.3	1
310.15	1
313.4	1
313.8	1
314.6	1
315	1
324.4	1
326	1
326.5	1
327.5	1
328.2	1
328.5	1
338.3	1
339.4	1
341.2	1
341.4	1
342.4	1
353	1
355.8	1
356.6	1
369.8	1
370.3	1
371.3	1
371.6	1
371.9	1

NAME: Epicholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-LNXFVTSZSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00154; CAS 516-95-0; LIPIDBANK SST0206;
Comment: PrecursorMz=371.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 305
38.6	1
38.9	1
39.1	1
40.3	1
40.6	1
40.9	1
41.2	1
42.3	1
42.95	3
43.36667	4
43.9	1
45.2	1
52.4	1
52.9	1
53.2	1
53.4	1
53.6	1
53.8	1
55.10524	42
55.7	1
57.12178	98
58.1	1
58.55	1
63.5	1
64.2	1
64.4	1
64.85	1
65.25	1
67.11119	187
69.14503	250
70.4	3
71.15472	55
71.8	1
72.4	1
72.9	1
73.1	1
73.3	1
75.8	1
76.5	1
77.01818	2
79.04688	49
81.12039	688
83.12392	242
85.08529	15
85.95	1
86.9	1
88.4	1
88.875	1
89.2	1
89.7	1
90.3875	2
90.6	1
90.8	6
92	3
93.09485	229
95.08198	999
97.15728	114
97.95	1
98.7	1
99	1
99.2	1
99.6	1
100.7	1
102.8	1
103.2	1
103.5667	1
104.2	1
105.0588	15
107.0509	230
109.1116	606
111.0815	43
111.8	1
113.1	1
114.3	1
117.1	1
117.8	1
118	1
118.225	1
119.1037	24
121.1134	199
123.1009	175
124	1
124.4	1
124.6	1
124.9111	4
125.2	3
127.8	1
131.4	1
132.15	2
133.1828	25
135.1464	261
136.1875	2
137.1845	70
137.8	1
138.2	1
138.4	1
138.7	1
138.95	1
139.3	1
141.1	1
141.4	1
141.8	1
144.8	1
145.4	1
147.1966	45
149.1808	216
150.125	2
151.1333	30
151.8	1
154.6	1
156.6	1
158.15	1
158.7	1
159.1	1
159.575	1
161.1806	48
161.9	1
163.2312	94
164.25	1
165.1814	9
165.8	1
166.75	1
169.3	1
171.1	1
171.4	1
172.1	1
172.8	1
173.2	1
173.6	1
174	1
175.1442	23
176.2	1
176.4	1
177.28	35
178.25	1
179.2333	14
181	1
181.5	1
185.2	1
186.2	1
187.2	2
187.85	1
189.2316	61
190.1	1
190.5	1
191.2083	10
192.1	1
192.4	1
192.6	1
192.8	2
193.2686	19
198.1	1
199.3	1
200	1
200.4	1
200.8	1
201.275	1
201.5	1
201.9	1
203.2319	36
204.25	1
205.2417	10
206.2	1
206.4	1
207.18	9
209.4	1
211.4	1
214.9	1
215.475	1
216.2	2
217.2814	15
218	1
218.25	1
218.6833	1
219.1852	12
221.2	3
222	1
227	1
227.4	1
227.6	1
228	1
229.4	1
229.7	1
230.25	1
230.5	1
231.3348	10
231.9	1
232.2	1
232.4	1
232.6	1
233.1667	8
233.5	3
235	1
235.325	1
235.6	1
238.6	1
239.2	2
240.4	1
240.8	1
243.1	1
244.4	1
245.1083	3
245.4438	3
246.3	1
246.6	1
247.276	11
247.8	1
248.3	1
248.6	1
249.1	1
249.4	1
250.9	1
251.2	1
252.3	1
254.7	1
255	1
255.4	1
257.4	1
257.7	1
257.975	1
258.4	1
258.6	1
259.1	3
260	1
260.2	1
260.5	1
261.3353	7
263.475	1
263.7	1
265.1	1
265.4	1
266.9	1
267.1	1
267.3	1
267.5	1
268.8	1
269.05	1
270.9	1
271.2	1
271.65	1
272.1	1
272.4	1
272.8	1
273	1
273.2625	2
273.65	1
273.9	1
274.6	1
274.8	1
275.175	3
275.4882	4
276.4	1
277.1	1
279.15	1
283	1
283.9	1
284.9	1
285.3	1
285.5	1
286	1
286.2	1
286.45	1
286.8	1
287	1
287.5	2
287.7833	1
288.7	1
288.9	1
289.4182	5
293.1	1
296.9	1
299.1	1
300.1	1
300.9	1
301.2	1
301.5	1
303.45	1
308.6	1
309.2	1
311	1
313.05	1
314.4	1
314.65	1
315.37	4
324.8	1
327.5	1
328.6	1
329.3	1
334.1	1
339.5	1
341.3	1
342	1
342.75	1
343	1
343.4	1
352.7	1
353.3	1
355.6	1
356.1	1
356.6	1
356.8	1
370.5	1
371.5023	19
387.7	1
394.6	1

NAME: Epicholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-LNXFVTSZSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00155; CAS 516-95-0; LIPIDBANK SST0206;
Comment: PrecursorMz=371.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 282
33.1	1
39.2	1
40.9	1
41.2	1
41.6	1
42.975	1
43.3	1
52.6	1
53.9	1
54.2	1
55.05	8
56	1
56.4	2
57.15259	41
58.4	1
64.1	4
65.25	1
65.5	1
66	1
67.17329	51
68.17143	5
69.06624	82
71.13017	41
73.15	1
73.4	1
76.3	1
76.6	1
77.1	1
77.3	1
77.7	1
78	1
78.5	2
78.99091	15
79.5	3
81.10706	468
83.10229	215
84.1	1
85.1	30
86.9	1
88.4	1
88.6	1
88.9	1
89.1	1
89.3	1
89.65	1
90	1
90.3	1
90.63333	2
91.21429	5
91.8	1
93.15	76
95.06221	999
97.15654	215
98.6	1
99.2875	6
104.05	1
104.3	1
105.0714	20
107.0613	137
109.1047	745
110.1	2
111.0926	181
112.15	1
112.5	1
113.2333	2
114.5	1
115	1
117.1	1
117.7	1
118.2	1
118.92	7
119.7	2
121.1184	212
123.0953	400
125.1669	52
126.4	1
126.85	1
127.1	1
127.4	1
129	1
129.3	1
131.375	1
132	1
132.2	1
133.0179	20
133.3792	8
133.8	2
135.1294	488
136.1461	5
137.1647	203
137.8	1
139.3611	6
140	1
140.4	1
141.3	1
143.5	1
144.45	1
144.8	1
145.0625	3
145.7	1
147.1571	49
147.7	2
149.175	509
151.1715	118
152	1
152.5	1
153.1667	2
153.55	1
155	1
157.5	1
158.9	1
159.3	1
159.7	1
161.1571	49
163.2104	229
164.2667	2
165.1576	74
167.4	1
171.6	1
172.45	1
172.8	1
173.15	1
173.45	1
174.05	1
174.3	1
175.1767	63
175.8	1
176	1
176.2	1
177.2402	154
178.1	1
179.2231	65
180	1
181.4	1
184.9	1
186.8	1
187	1
187.2	1
187.4	1
187.75	1
188.2	2
189.2229	170
189.9	1
191.1757	78
192.1	1
193.2525	84
193.7	5
194.2	1
195	1
199.1	1
201.1	1
201.4	1
201.9	1
202.1	1
203.2237	152
204	1
204.2	1
205.275	62
206.1	1
207.2665	111
208	1
211.4	1
212.3	1
214.925	1
215.2	2
216	2
217.2903	116
218.3	3
219.25	56
220.2	1
220.7	4
221.3651	30
222.6	1
222.9	1
226	1
226.2	1
227.1	1
227.3	1
227.6	1
228.2	1
229	1
230	1
230.5	1
231.2988	59
233.2704	57
234.6	1
234.9833	4
235.2	6
237.4	1
238.8	1
240.2	1
241	1
241.3	1
243	1
243.2	1
243.55	1
244.1	1
244.3	1
245.3207	47
246.2	1
246.4	1
247.3825	54
248.1	1
248.4	1
249.2	3
249.425	3
254.6	1
255	1
257.1	1
258	1
259.3111	32
260.1	1
261.4226	109
263	1
263.2167	2
263.55	1
267	1
268.9	1
269.8	1
270.5	1
270.8	1
271.3	1
272	1
272.35	1
272.6	1
273.36	16
274.3	1
275.3393	38
275.9	2
276.9	1
277.2	1
277.4	1
277.7	1
280.8	1
281.3	1
282	1
285.2	1
285.5	1
286.4	1
286.6	1
287.266	17
288.3	1
289.4654	37
290.5	1
291.4	1
291.7	1
297	1
297.2	1
299.1	1
301.3786	10
302.4	1
303.3333	2
303.6	2
303.8	1
311.2	1
313.3	1
313.55	1
314.45	1
315.3667	23
315.8	3
327.4	1
328.5	1
328.85	1
329.3778	3
330.1	1
332.1	1
338.9	1
342.75	1
343.3	1
343.65	1
353.6	1
356.2	1
356.55	1
356.9	1
368.6	1
369	1
369.3	1
369.9	2
370.1	1
371.5131	775
372.7	1
393.1	7

NAME: Epicholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-LNXFVTSZSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00156; CAS 516-95-0; LIPIDBANK SST0206;
Comment: PrecursorMz=371.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 269
41.4	1
42.3	1
43.15	1
54.3	1
54.95	1
55.3	1
55.5	1
56.35	1
57.12	1
57.4	1
64.9	1
66	1
66.2	1
66.475	1
67.02222	2
68.4	1
68.88334	1
69.35834	1
70.2	1
70.4	1
70.8	1
71	1
71.35	1
72.2	1
72.7	1
77.6	1
78.4	1
78.9	1
79.15	1
79.4	1
79.6	1
80.2	1
81.11068	22
82	1
82.32857	1
83.13226	10
83.9	1
84.1	1
84.4	1
84.7	1
84.9	1
85.1	1
85.6	1
87	1
89.1	1
90.65	1
91.8	1
92	1
93.2	1
93.4	1
93.8625	1
95.06705	76
97.05422	15
97.9	1
98.2	1
98.4	1
98.675	1
99.075	1
104	1
104.6	1
104.9	1
106	1
106.5	1
107.0191	5
107.65	1
108	1
109.1003	63
110.3722	2
110.6	1
111.1166	29
111.9	1
112.1	1
112.7	1
113	1
113.5	1
117.1	1
118.4	1
118.6	1
119.05	1
119.35	1
119.6	1
121.0218	12
123.0895	44
124.3	1
125.0926	12
126.5	1
126.9	1
127.1	1
127.3	1
127.55	1
127.9	1
128.7	1
128.9	1
129.4	1
131.4	1
132.2	1
132.9	1
133.1	1
133.3	1
133.7	1
135.152	43
135.8	1
137.1819	23
138.2	1
138.7	1
139.1	2
140.9	1
142.1	1
144.5	1
145.2	1
145.4	1
146.2	1
146.9	1
147.1889	2
148.04	1
149.1488	67
150.34	1
151.1951	27
152.8	1
153	1
153.2625	1
153.5	1
155.1	1
160.3	1
160.6333	1
160.9214	2
161.3077	3
162.0375	1
163.1966	44
165.1304	25
166.2	1
166.95	1
167.3	1
170.3	1
173.2	1
173.8	1
174.15	1
174.5	1
175.0056	6
177.209	38
178	1
179.2762	16
180.7	1
180.9	1
181.1	1
181.5	1
187.2	1
188.15	1
189.2533	20
190.3	1
191.2182	13
193.2321	17
194.8	1
195.1	1
195.4	1
195.6	1
200.9	1
201.9	1
202.4	1
203.2169	14
203.9	1
205.2423	21
207.2375	38
209.6	1
214.98	1
215.5	1
216.3	1
217.3013	17
218.4	1
219.2631	11
220	1
221.2	7
225.3	1
229	1
230.18	1
231.2662	16
232.1667	1
233.2469	7
234.4	1
234.6	1
235.2267	7
241.1	1
241.35	1
242.95	1
243.7	1
244.55	1
245.3893	12
247.3667	7
248.3	1
248.5	1
249.0333	1
249.4	1
250	1
251.3	1
256.7	1
257.1	1
257.325	1
258	1
258.2	1
259.3976	9
260.3	1
261.3669	26
263.1	1
263.4	1
263.7	1
265.5	1
267.2	1
267.5	1
273.4531	3
274.7	1
275.374	13
276.1	1
277.2	1
277.5	1
279.9	1
280.3	1
285.85	1
286.4	1
287.2406	7
289.475	8
291.1	1
293.8	1
299	1
300.2	1
300.5	1
300.9167	1
301.35	3
302.45	1
303.1	1
303.5	1
303.7	1
305.7	1
311.5	1
313.1	1
314.2	1
314.4	1
314.65	1
315.35	6
327.8	1
328	1
328.3	1
328.6	1
329.125	1
329.4	1
335.3	1
338.85	1
339.5	1
341.4	1
342.4	1
343.1	1
343.4	1
352.5	1
352.8	1
353.5	1
353.7	1
354.5	1
355.2	1
355.4	1
355.9	1
356.3	1
357	1
367.3	1
368	1
368.2	1
369	1
369.3	1
369.6	1
371.5104	999
372.9	1

NAME: Epicholestanol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 371.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1
INCHIKEY: InChIKey=QYIXCDOBOSTCEI-LNXFVTSZSA-N
COLLISIONENERGY: 
FORMULA: C27H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00157; CAS 516-95-0; LIPIDBANK SST0206;
Comment: PrecursorMz=371.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 109
81.2	1
95.4	2
97.1	1
97.45	2
107	1
109.1	2
109.35	2
110.7	1
111.3	1
122.6	1
122.9	1
123.15	2
125.4	1
130.6	1
134.7	1
135	3
135.3	1
137.2	1
137.5	1
139	1
139.2	1
147	1
147.4	1
149.1	2
149.35	2
151	3
151.3	1
162.9	3
163.1	1
163.4	3
164.8	1
165.1	2
165.4	4
176.7	1
176.9	1
177.1	1
177.4	2
179.1	1
179.3	3
181.4	1
189	1
189.3	1
189.5	2
191.3	2
193.4	1
202.9	1
203.2	4
203.4	1
204.7	1
205	3
205.2	5
205.4	4
205.7	1
207.26	5
207.7	2
217.6	3
218.7	1
218.9	2
219.4	3
220	1
221.1	2
221.3	1
221.6	1
231	1
231.3	2
232.95	2
233.2	1
234.9	3
235.2	2
235.4	1
237.2	1
239	1
241.1	1
245	1
247.26	5
247.6	1
247.9	1
249.2	2
251	1
259.1	1
259.35	2
259.7	1
261.1	1
261.325	4
265.1	1
267.1	1
273.1	1
275.2	1
275.8	1
279	1
280.1	1
287.1	1
287.8	1
298.1	1
314.9	1
315.1	1
315.3	3
329.5	1
339.7	1
341.2	1
343.3	1
354	1
354.5	1
355.1	3
355.3	1
369.6	1
370	4
371.5003	999
372.3	1

NAME: Campesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 383.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=SGNBVLSWZMBQTH-FEGPEKPQSA-N
COLLISIONENERGY: 
FORMULA: C28H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00159; CAS 474-62-4; LIPIDBANK SST0036;
Comment: PrecursorMz=383.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 271
38.8	1
39.1	1
39.3	1
39.5	1
41.09857	21
43.09856	126
44	1
44.3	1
47.9	1
50.9	1
51.2	1
51.4	1
52.15	1
52.475	1
55.10438	338
57.14036	302
58.05	1
63.05	1
63.6	1
64.43333	1
65.18462	4
67.10262	495
69.12268	366
71.12448	129
72.3	1
74.5	1
75	1
75.2	1
77.04206	38
79.04469	352
81.12161	999
83.14172	228
84.2	1
85.1219	32
85.75	1
86.1	1
87.6	1
88	1
88.3	1
89.4	1
91.08463	377
93.12122	567
95.0639	755
96.28	3
97.15637	64
98.25	1
99	1
100.1	1
103.1222	7
105.08	637
107.0636	352
109.1169	288
111.1385	4
111.9	1
113	1
113.3	1
113.9	1
114.5	1
115.26	2
115.9	1
117.124	43
119.0991	355
121.1369	115
121.975	2
123.1155	49
124.6	1
125	1
125.35	1
126.9	1
127.6	1
128.1429	2
129.1083	7
130.0818	3
131.14	53
133.147	179
133.8	1
135.1235	77
135.875	1
136.2	1
137.1944	5
140.65	1
140.9	1
141.7	1
142.1	1
143.0739	7
145.1283	75
147.1631	198
149.1452	28
151.3333	1
152.3	1
154.8	1
155.1	1
155.45	1
156.325	1
156.6	1
157.3476	3
159.1295	39
161.1517	97
162	1
162.375	1
163.1933	5
163.8	1
165.2	1
165.4	1
165.6	1
168	1
168.25	1
169.05	1
169.55	1
170.075	1
170.3	1
171.0529	5
171.41	2
173.25	14
173.9	1
174.4	2
175.2512	19
175.8	1
176	1
176.2	1
176.9	1
177.2	1
177.4	1
177.7	1
178.5	1
179.3	1
179.6	1
181.1	1
183.6	1
184	1
184.4	1
185.0792	7
185.79	2
186.175	3
186.5	1
187.1658	12
188.3	1
188.5	1
189.0895	6
190.75	1
191.1	1
191.5	1
192.7	1
193.1	1
193.35	1
197.1	1
197.3	1
198.3	1
199.185	6
199.9	1
200.32	2
201.1652	7
202.1	1
202.5	1
202.875	1
203.2	1
203.5	1
203.7	1
204	1
204.2	1
205.1	1
205.3	1
207.1	1
211.3	1
211.5	1
212.9	1
213.45	1
214.1	2
215.2556	5
216.05	1
216.7	1
217	1
217.25	1
217.5	1
217.7	1
218.9	1
219.3	1
220	1
222.5	1
223	1
225.8	1
226	1
226.2	1
226.4	1
227.4	1
227.9	1
228.1	1
228.3	1
228.6	1
229.1167	1
229.475	1
230.7	1
231	1
231.25	1
231.6	1
233.4	1
235.2	1
238.8	1
239.1	1
240.1	1
240.4	1
241	1
241.2333	1
241.6	1
242.2	1
242.5	1
243.325	1
243.8	1
244.1	1
245	1
245.3	1
251	1
252.1	1
252.3	1
252.5	1
253	1
253.45	1
253.9	1
254.5	1
255.26	1
256.1	1
256.6	1
256.9	1
257.575	1
258.8	1
259.3	1
259.55	1
260.9	1
261.3	1
265.9	1
266.9	1
267.2	1
269.2	1
270.3	1
270.9	1
271.1	1
273.65	1
281.6	1
282.2	1
282.8	1
283.3	1
284.3	1
284.7	1
285.1	1
285.7	1
286.3	1
287.7	1
294.7	1
297.1	1
297.3	1
298.6	1
299.2	1
301.3	1
307.1	1
310.1	1
310.4	1
312.9	1
323.3	1
324.9	1
325.9	1
326.45	1
326.8	1
339.2	1
353.7	1
354.3	1
363.4	1
367.1	1
368.7	1
382.9	1
383.25	1
383.5	1

NAME: Campesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 383.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=SGNBVLSWZMBQTH-FEGPEKPQSA-N
COLLISIONENERGY: 
FORMULA: C28H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00160; CAS 474-62-4; LIPIDBANK SST0036;
Comment: PrecursorMz=383.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 305
37.9	1
39.04	2
40.2	1
41.19286	5
41.65	1
43.06192	73
43.8	1
44	1
51.2	1
52.3	1
53.55	2
55.0948	209
57.15636	302
58.5	1
58.8	1
59.1	1
62.1	1
62.75	1
63.2	1
63.9	1
64.2	1
64.7875	1
65.09167	2
65.38572	2
67.13219	371
69.11847	446
70	4
71.14409	213
72.8	1
74.2	1
75.4	1
75.7	1
76	1
76.2	1
77.1	20
77.7	2
79.05083	235
81.11829	938
83.13277	340
84.2	2
85.12178	82
86	1
86.8	1
87.1	1
87.65	1
87.9	1
88.3	1
91.08133	255
93.09859	579
95.07157	999
97.13654	195
98.1	1
98.3	1
99.1	1
99.4	1
102.05	1
102.6	1
102.9	1
105.0779	540
107.0528	467
109.1226	618
111.0801	32
113	1
113.6	1
113.9	1
114.7167	1
115	1
115.8	1
117.1379	21
119.0913	359
121.1193	203
123.0906	125
124	1
125.14	2
127.25	1
127.9	1
128.3	1
129.1	2
130.2348	4
131.1897	63
133.1511	299
135.1317	328
137.2021	32
140.7	1
141.55	1
142	1
142.4167	1
143.1929	5
145.101	103
147.1631	510
149.1744	137
150.1	1
150.5	1
150.7	1
151.0714	5
153	1
154.6	1
155.1	1
155.75	1
156.9429	2
157.4	2
159.1343	104
161.1434	351
162	1
163.2628	49
163.9	1
164.2	1
164.675	1
165.2286	2
165.6	1
166.3	1
167.8	1
168.2	1
168.7	1
169.35	1
170.3	1
170.55	1
171.0526	3
173.1774	54
175.1589	94
176	1
176.6833	1
177.321	16
178.1	1
178.4	1
179.2	1
179.4	1
182.7	1
183.3	1
184	1
185.296	9
186.28	3
187.1611	29
189.2069	39
189.95	1
190.5	1
190.8	1
191.04	2
191.7	1
192.5	1
192.8	1
193	1
193.3	1
193.7	1
196.5	1
196.9	1
198.4	1
198.6	1
199.1682	7
201.1949	54
202.2	1
202.6	1
203.2694	25
204.4	1
205.2286	2
205.6	1
206	1
207.2	1
208.6	1
209.1	1
210.9	1
211.3	1
212	1
212.6	1
213.1	4
214.4	2
215.2074	62
215.9	1
216.15	1
216.5	1
217.3324	12
217.9	1
218.3	1
218.7	1
219.1	1
219.3167	2
220.95	1
221.3	1
221.6	1
225.5	1
227.2	1
227.85	1
229.2814	17
230.2	1
230.5	1
231.1	1
231.35	1
231.6	1
231.9	1
232.8	1
233.3	1
233.6	1
235.5	1
238.8	1
239	1
239.3	1
239.5	1
240.3	1
241.15	1
241.6	1
242	1
242.575	1
243.315	7
245.25	1
245.6	1
245.8	1
246.4	1
247.0167	1
247.3375	1
247.675	1
248.9	1
252.5	1
253.45	1
254.1	1
254.3	1
255.4	1
255.95	1
256.3	2
257.42	5
258.3	1
258.5	1
258.8	1
259.075	1
259.725	1
261.25	1
261.5667	1
262.4	1
268.1	1
268.8	1
269.2	1
269.7	1
270	1
271.225	2
272.25	1
273.4077	9
275	1
275.3	1
275.5	1
277.2	1
279.3	1
280.2	1
280.9	1
283.25	1
284.05	1
284.4	1
284.7	1
285	1
285.3	1
285.5	1
285.7	1
286.6	1
287.3765	3
288.7	1
289	1
293.3	1
296.5	1
296.95	1
297.3	1
297.5	1
298.2	1
298.9	1
299.5333	1
300	1
300.5	1
301.5	2
303.7	1
305.7	1
308.1	1
310.5	1
311.6	1
312.6	1
312.9	1
313.25	1
314.95	1
315.2	1
315.4	1
315.6	1
321.1	1
323.4	1
325.1	1
326	1
326.2	1
326.7	1
327.34	1
327.6	1
338.4	1
339.25	1
340.25	1
340.5	1
341.3	1
341.6	1
343	1
351.6	1
353.8	1
354.2	1
354.55	1
355.7	1
365.2	1
367.1	1
368.1	1
368.5	1
381.05	1
381.5	1
382.8	1
383.5333	5

NAME: Campesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 383.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=SGNBVLSWZMBQTH-FEGPEKPQSA-N
COLLISIONENERGY: 
FORMULA: C28H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00161; CAS 474-62-4; LIPIDBANK SST0036;
Comment: PrecursorMz=383.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 317
38.7	1
39.2	1
39.6	1
41.18333	1
43.13256	18
50.8	1
52.9	1
53.55	1
55.0601	81
57.12248	264
58.4	1
58.6	1
59.3	1
62.2	1
64.1	1
64.84286	1
65.41667	1
65.75833	2
66	1
67.13437	166
69.08896	308
71.13586	274
72.4	1
75.5	1
76	1
77.03214	12
79.04303	104
81.11213	752
83.1242	336
85.07958	120
86.3	1
89.1	1
89.85	2
91.05307	115
93.10243	375
95.06229	999
97.15246	294
98.3	1
98.6	1
98.8	1
99.1	2
101.2	1
101.65	1
101.9	1
102.2	1
102.88	2
103.8	2
105.0743	334
107.0457	452
109.1143	794
111.1314	109
112	1
112.6	1
113.025	1
113.3	1
114.7	1
114.9667	1
115.4	1
115.8	1
116.2	1
117.1899	14
117.7	2
119.0911	306
121.1066	334
123.0784	271
125.11	25
125.9	1
126.5	1
127	1
128.2	1
128.45	1
128.775	1
129.05	3
129.7667	1
130.1	1
131.1893	39
131.7917	2
133.1677	332
135.125	684
137.1465	90
138	1
138.3	1
138.5	1
139	1
139.3	2
139.7	1
140.5	1
140.925	1
141.2	1
142.4	1
143.1	3
145.1379	99
147.1618	968
149.1619	287
150	1
151.1836	25
151.9	1
152.2	1
152.5	1
153.2	1
154.8	1
155	1
155.2	1
155.9	1
156.2	1
157.2286	3
159.1744	115
161.1573	891
162.5	6
163.1736	131
165.187	19
166.5	1
167.6	1
168.6	1
169	1
169.5	1
170.7	1
171.14	2
171.4	1
171.75	1
172.05	2
173.2005	80
175.1735	301
176.2	1
177.2353	56
178.05	1
178.4	1
179.3378	15
180.9	1
181.4	1
182.95	1
184.9667	5
185.35	5
186.2083	2
187.192	95
187.9	1
188.125	2
189.2216	167
190.2	1
191.2316	16
192.4	1
193.2229	10
194.3	1
196.6	1
197.1	1
198.1	1
199.1	5
201.1866	161
203.2578	147
204.1	1
204.6	1
205.1857	12
206.25	1
207.1956	10
212.5	1
212.925	2
213.225	3
215.2233	244
217.2623	70
217.9	1
218.1	1
219.2	17
220.6	1
221.3	6
223.8	1
225.1	1
225.45	1
226.1	1
226.9667	1
227.4	1
227.7	1
227.975	1
228.3	1
229.2495	78
230.15	1
230.5	1
231.2109	10
232.1	1
232.4	1
232.6	1
233.3758	14
234	1
234.6	1
235.0667	2
235.4105	4
237.2	1
240.4	1
241.2	1
241.4	1
241.7	1
242.2	1
242.5	3
243.367	89
244.1	1
244.45	1
245	2
245.5136	9
245.8	1
246.1	1
247.3361	30
248.6	1
248.9	1
249.2333	1
249.75	1
253.3	1
253.9	1
254.3	1
254.8429	1
255.3867	6
255.9	1
256.1	1
256.3	1
257.359	81
258.2	1
258.4	1
259.3777	27
260.5	1
261.3873	33
262.3	1
263.25	1
263.6	1
267.9	1
268.2	1
268.9	1
269.1	1
270.5	2
271.2619	9
272.25	1
272.5	1
273.3856	89
274.2	1
274.6	1
275.3773	11
276.2	1
276.6	1
279	1
281.65	1
282.9	1
283.2	1
283.7	1
284	1
284.35	1
284.9	2
285.4417	5
286.3	1
286.5	1
287.4222	21
288.2	1
288.6	1
289	1
289.625	1
290.2	1
293.6	1
294	1
294.5	1
295.2	1
295.5	1
297.1	1
297.5	1
297.9	1
298.5	1
299.4214	6
300.6	1
301.4244	34
302.4	1
303	1
303.2	1
303.4	1
305.3	1
305.7	1
311.8	1
312.15	1
312.4	1
313.1	2
313.5333	4
314.4	1
315	1
315.5133	3
316.3	1
323.1	1
325.15	1
326.5	1
327.3427	14
328.3	1
336.3	1
339.1	1
340.15	1
340.5	1
340.8	1
341.525	2
341.9	1
342.4	1
350.4	1
350.8	1
351	1
351.3	1
351.5	1
353	1
353.6	1
353.8	1
354.05	1
354.3	1
354.9	1
355.35	2
356.1	1
359.5	1
365.35	1
367.5	1
367.7	1
368.14	1
368.5428	1
369.1	1
381.8	1
382.1	1
382.7	2
383.4583	202
384.4	1

NAME: Campesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 383.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=SGNBVLSWZMBQTH-FEGPEKPQSA-N
COLLISIONENERGY: 
FORMULA: C28H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00162; CAS 474-62-4; LIPIDBANK SST0036;
Comment: PrecursorMz=383.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 295
39.3	1
40.4	1
40.9	1
41.4	1
42.5	1
42.97143	2
51	1
52.4	1
53.1	1
53.6	1
54.1	1
55.1	8
55.8	1
57.1772	51
58.1	1
64.35	1
65	1
65.5	1
65.9	1
66.37	1
67.14371	20
69.10483	27
71.12351	91
72.2	1
73.1	1
76.5	1
77.21538	2
77.8	1
79.02609	12
81.11226	186
83.10955	105
85.09264	68
86.3	1
86.5	1
88.6	1
88.95	1
89.3	1
89.8	1
90.13333	1
91.06	15
93.11692	53
95.04912	270
97.14915	125
98	1
98.3	1
99.11	5
102.5	1
102.8	1
103	1
103.2	1
103.4	1
105.0726	63
107.0579	106
109.0919	316
111.096	80
112.05	1
112.3	1
113.2357	2
115.45	1
116.4	1
116.6667	1
116.9	1
117.2	1
117.4	1
117.7167	1
118.1	2
119.0669	66
121.1235	130
123.0744	145
125.1	38
126.15	1
126.4	1
126.7	1
127	1
127.2	1
127.4	1
128.1	1
128.8	1
129.2	1
129.4	1
129.7	1
130.6	1
131.1528	7
133.1485	95
135.1176	445
137.1493	72
138.3	1
139.1902	5
140	1
140.5	1
140.75	1
141.2571	1
143	1
143.2	1
143.5	1
144.1	1
145.1227	23
147.1556	493
149.1676	235
150.3	1
151.1834	45
151.95	1
152.5	1
152.9833	1
153.2	1
153.4167	1
154.9	1
155.4	1
156.15	1
156.7	1
157	1
157.3	1
157.7	1
159.158	40
161.1422	666
163.1927	124
164.32	1
165.1814	53
166.9	1
167.1	1
168	1
170.6	1
170.9	1
171.15	1
171.55	1
171.8	1
172.3	1
173.2	26
175.1728	281
176.2	1
177.273	57
178	1
179.2512	33
180.9	1
181.1	1
181.4	1
182.7	1
183.4	1
184.2	1
185.4	1
185.9	1
187.1813	40
189.2342	181
190	1
190.2	1
191.2291	22
192.1	1
193.2709	21
195.05	1
195.4	1
197.2	1
198	1
199.0333	1
199.4	1
199.7571	1
200.2381	3
201.2031	101
203.2451	185
205.2552	18
206.2	1
207.2777	33
208.2	1
208.5	1
211.3	1
213.3	1
213.9	1
215.2322	210
216.1	1
217.2813	95
218	1
218.25	1
219.2611	49
220.4	1
221.302	26
222.1	1
222.4	1
223.2	1
223.95	1
225.8	1
227.2	1
227.8	1
229.2639	119
230.1667	1
230.5	1
231.2	19
232.2	1
233.3143	35
234.5	1
235.2926	7
240	1
240.9	1
241.2923	3
242	1
242.5	1
243.3516	147
244	1
244.3	1
245.2935	8
246.2	1
247.3621	82
248.4	1
249.3629	8
255.2851	9
257.3325	158
258.2	1
258.4	1
259.4178	43
260.5833	1
261.3387	60
262.3	1
262.7	1
263.05	1
263.425	1
267.4	1
269.5	1
270.1	1
270.4	1
271.2828	18
272.55	1
273.368	132
274.3	1
274.6	1
275.3275	25
276.2	1
277.6	1
277.8	1
280.2	1
281.3	1
283.3	1
283.5	1
283.9	1
284.1	1
284.44	1
285.2422	15
286.5875	1
287.3774	64
288.9	1
289.5	2
290	1
292.1	1
297.5	1
298.3	1
299.3115	21
300.05	1
300.35	1
301.4182	93
302.3	1
303.3	1
303.55	1
303.8	1
309.1	1
310.1	1
311.2	1
312.375	1
312.7	1
313.3663	12
315.3951	5
319	1
320.2	1
323.3	1
325.1	1
325.7	1
326.1	1
326.5	1
327.3858	19
339.7	1
340.35	1
340.6	1
341.5375	3
342.4	1
350.9	1
351.1	1
353.6	1
354	1
354.3	1
354.5	1
354.7	1
355	1
355.5833	1
355.9	1
365.5	1
365.9	1
367.3	1
368	1
368.2	1
368.5	1
368.9	1
375.4	1
380.35	1
381	1
381.2	1
381.8	1
383.4691	999
384.45	1
385	1

NAME: Campesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 383.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=SGNBVLSWZMBQTH-FEGPEKPQSA-N
COLLISIONENERGY: 
FORMULA: C28H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00163; CAS 474-62-4; LIPIDBANK SST0036;
Comment: PrecursorMz=383.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 284
40.75	1
42.3	1
42.6	1
43	1
43.4	1
52.7	1
53.1	1
54.6	1
54.9	1
55.3	1
56.4	1
57.11625	2
57.8	1
66.6	1
67.10333	1
68.4	1
69.12593	2
70.1	1
70.3	1
70.6	1
71.13542	3
72.3	1
72.9	1
77	1
77.3	1
77.8	1
78.6	1
79.11667	1
79.73333	1
81.10351	7
81.7	1
82.325	1
83.08741	4
84	1
85.11613	4
90.2	1
90.55	1
90.95	1
91.2	1
91.6	1
91.8	1
92.1	1
92.3	1
93.17179	1
93.8	1
95.03298	12
97.16556	6
97.8	1
98.5	1
98.7	1
99.15385	1
102.3	1
103.1	1
104	1
105.1611	1
105.7	1
105.9833	1
106.2	1
106.4	1
107.0018	3
109.112	15
110	1
111.1068	5
112.15	1
112.4	1
112.6	1
113.1429	1
116.5	1
116.7	1
117	1
117.2	1
117.8	1
118.5	1
119.0838	2
120.23	1
121.1295	9
122.1375	1
123.0413	8
124.1	1
125.1105	6
127.1461	1
127.5	1
130.4	1
130.6	1
131.2	1
132.4	1
133.1797	5
135.1306	43
135.8	1
136.1	1
137.131	7
138.2	1
139.1472	3
141.1818	1
141.7	1
142.9	1
143.9	1
145.3273	1
147.1444	41
149.1879	22
149.9	1
150.25	1
151.2037	7
152.3	1
153.0462	1
153.3579	1
154.3	1
155.1	1
155.3	1
157.1	1
157.3	1
158	1
159.0318	1
161.1417	73
163.1794	13
164.125	1
165.2103	11
166	1
166.4	1
166.8	1
167.1625	1
167.4	1
167.7	1
171.3	1
172.1	1
172.3	1
173.1765	2
174.07	1
175.1753	25
175.9	1
177.2392	4
179.2458	7
181.3	1
182.8	1
184.4	1
185	1
185.3	1
185.85	1
186.2	1
186.4	1
186.6	1
187.2695	3
189.2076	24
191.2628	3
191.95	1
192.3	1
193.2098	7
194.05	1
194.7	1
195.1	1
195.3	1
199.5	1
200	1
201.1947	7
202.3	1
203.2489	19
204.15	1
204.4	1
205.225	2
206.4	1
207.2967	4
207.9	1
208.3	1
209.3	1
211.7	1
212.9	1
213.35	1
214.1	1
214.3	1
215.2057	23
217.2578	10
218.1	1
218.4	1
219.2458	8
220.2	1
221.2376	3
226.8	1
227.3	1
227.75	1
229.2529	16
230.2	1
230.5	1
231.247	2
232.3	1
233.3	11
234.2	1
235.3	2
238.9	1
239.1	1
239.6	1
241.2111	1
242	1
242.3	1
243.333	30
244.25	1
245.3571	1
246.3	1
247.3536	25
248.2	1
248.4	1
249.3929	2
255.2588	1
255.5	1
257.3136	21
258.35	1
259.3833	4
261.3828	8
262.225	1
263.5	1
267.1	1
269.2	1
269.6	1
271.25	2
272.2	1
273.4153	15
275.3488	4
277.8	1
283.5	1
284.05	1
284.3	1
285.3169	5
286.2	1
287.3252	13
288.2	1
288.6	1
289	1
289.48	1
298.5	1
299.3635	5
301.3894	17
302.2	1
302.6	1
303.1	1
303.5	1
310	1
311.3	1
312.35	1
313.3154	2
314.2	1
315.3905	1
323.3	1
323.6	1
325.3	1
326.1	1
326.3	1
326.55	1
327.3657	2
328.4	1
329.2	1
329.4	1
329.7	1
334	1
337.2	1
339.4	1
339.7	1
340	1
340.3	1
341.3077	1
341.7	1
346.9	1
347.4	1
351.3	1
354.1	1
354.4	1
354.85	1
355.3	1
355.5167	1
365.05	1
365.5	1
366.4	1
366.7	1
367.2	1
368.4333	1
371.3	1
372.4	1
377	1
379.35	1
379.9	1
380.1	1
380.4	1
380.775	1
381.1	1
383.4543	999
384.7	1

NAME: Campesterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 383.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=SGNBVLSWZMBQTH-FEGPEKPQSA-N
COLLISIONENERGY: 
FORMULA: C28H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00164; CAS 474-62-4; LIPIDBANK SST0036;
Comment: PrecursorMz=383.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 224
57.4	1
70.5	1
70.9	1
76.8	1
79.2	1
80.6	1
80.9	1
81.4	1
81.9	1
83	1
84.9	1
85.3	1
92.8	1
94.2	1
94.4	1
94.95	1
95.2	1
95.6	1
96	1
96.2	1
96.5	1
96.9	1
97.2	1
97.4	1
98	1
98.9	1
99.3	1
105.05	1
107.15	1
108.4	1
109.3	1
110.5	1
111	1
111.7	1
112.7	1
113.4	1
117.8	1
118.8	1
119.1	1
120.3	1
120.6	1
120.8	1
121.225	1
122	1
122.4	1
122.9	1
123.1	1
123.3	1
124.7	1
124.925	1
125.5	1
126.8	1
132.3	1
133.2	1
133.55	1
133.9	1
134.1	1
135.1129	2
136.6	1
137.35	1
138.7	1
139.25	1
140.9	1
141.2	1
141.5	1
144.7	1
145.1	1
145.9	1
146.1	1
147.3	1
148	1
148.2	1
149.225	1
150.1	1
150.7	1
151	1
151.22	1
152.9	1
153.2	1
153.4	1
158.6	1
159	1
159.7	1
159.9	1
160.3	1
161.1023	4
161.9	1
163.1	1
163.9	1
164.4	1
165	1
165.325	1
167.05	1
172.8	1
173.2	1
173.4	1
174.2	1
175.1817	1
176.4	1
176.7	1
177.3	1
178.5	1
178.9333	1
179.3333	1
180.8	1
181.15	1
183.2	1
185.1	1
186.6	1
187.1	1
187.8	1
189.1829	2
190.5	1
190.8	1
191.1667	1
193.2214	1
193.7	1
199.4	1
200.975	1
201.22	1
201.85	1
202.1	1
202.6	1
203.2571	2
204.8	1
205.05	1
205.4	1
205.9	1
206.96	1
207.4625	1
211.6	1
213.1	1
214.5	1
215.2379	1
217.3103	1
219.33	1
219.8	1
220.8	1
221.3333	1
222.7	1
227.2	1
227.4	1
227.6	1
228.4	1
229.3	1
230.2	1
230.9	1
231.2	1
231.425	1
233.1739	1
235.14	1
240.8	1
241.275	1
241.9	1
243.3111	3
245.25	1
245.7	1
246.4	1
247.4094	3
249	1
249.5	1
249.8	1
255.2	1
255.7	1
256.2	1
256.4	1
257.2742	3
258.2	1
259.2273	1
261.185	1
263.5	1
269.3	1
271	1
271.3	1
271.5	1
271.9	1
273.3689	1
274.2	1
275.0833	1
275.3	1
282.5	1
285.0889	1
286.6	1
286.9722	1
287.3885	1
289.2	1
289.45	1
297.4	1
298.3	1
298.5	1
298.8	1
299.2714	1
300.15	1
300.4	1
301.3897	2
311.3	1
312.1	1
313.1	1
313.3	1
313.5857	1
313.9	1
314.9	1
315.4	1
325.1	1
326.5	1
327.29	1
328.4	1
337.7	1
340.6	1
341.7	1
350.9	1
355.3	1
355.7	1
365.1	1
367.7	1
368.35	1
377.6	1
379.95	1
380.225	1
380.7	1
381.8	1
383.4491	999
384.95	1
392.1	1

NAME: Ethinyl estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 279.4
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1
INCHI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIKEY: InChIKey=BFPYWIDHMRZLRN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C20H24O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00166; CAS 57-63-6; LIPIDBANK SST0068;
Comment: PrecursorMz=279.4, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 269
38.1	1
38.3	1
39.03572	3
39.8	1
41.125	27
43.07885	9
43.9	1
45.2	1
47.2	1
47.4	1
49.8	1
50.8	1
51.15	4
52.0375	1
53.11598	17
55.06369	125
56	1
56.3	1
56.7	1
56.9125	1
58.3	1
59.1	1
59.9	1
61.2	1
61.85	1
62.4	1
62.79	1
63.12308	2
65.0987	69
67.12923	100
69.11235	7
69.8	1
70.9	1
71.1	1
73.2	1
73.9	1
74.1	1
74.96875	1
77.06601	421
79.06064	500
81.10296	70
82.4	1
83.05	1
83.3	1
85	1
86.2	1
86.4	1
86.7	1
86.9	1
87.1	1
87.3	1
87.6	1
88	1
88.41	1
89.17619	8
91.06734	908
93.13013	70
94.09141	29
95.08674	34
96	1
96.7	1
97.4	1
98	1
98.6	1
99.2	1
99.9	1
101.05	2
103.0782	229
105.0635	999
107.0464	198
108.075	1
108.5	1
108.88	1
109.5	1
111.7	1
111.975	1
112.25	1
112.5	1
112.9	1
115.071	449
116.1374	198
117.0913	71
118.1849	15
119.0798	42
120.3	1
121.0832	20
121.7	1
121.9	1
122.1	1
122.4	1
123	1
123.2	1
123.6	1
124.7	1
127.1038	132
128.0921	185
129.1237	119
131.1234	268
133.106	362
134.3	1
134.5	1
135.2	1
135.5	1
135.8	1
136.4	1
137.2	1
137.6	1
137.8	1
138.05	1
139.1366	8
141.1343	249
142.144	25
144.0765	547
145.1088	32
146.2286	2
147.1185	10
148.15	1
148.4	1
148.9667	1
149.3	1
149.9	1
150.2571	1
151.1305	16
152.1224	68
153.1285	52
154.1329	13
155.0591	28
157.1223	155
159.1328	124
160.1	1
160.9	1
161.2	1
161.5	1
162	1
163	2
163.3	2
165.1084	149
166.123	33
167.1505	25
168.0633	11
169.0819	34
170.0813	12
171.0575	13
172.0091	1
173.1308	2
173.7	1
174	1
174.525	1
174.9	1
176.1322	16
177.1732	22
178.1471	43
179.1486	31
181.1024	82
182.1415	21
183.1633	20
184.425	1
185.09	4
185.51	1
186.5	1
187.5	1
189.183	21
190.1119	14
191.1222	22
192.1	2
194.136	64
195.1569	32
196.1689	7
196.8	1
197.1667	5
197.8	1
198.2	1
198.6	1
198.875	1
199.25	1
200.26	1
200.9043	4
202.1877	12
203.1552	12
203.905	2
205.1287	12
206.1578	7
207.1366	46
208.1081	18
209.098	18
209.9	1
210.32	1
210.9	1
211.3	1
211.5	1
212	1
213.3	1
213.55	1
214.4	1
214.7	1
215.0364	2
215.3	1
216.0333	1
216.4	1
217.1378	3
218.0833	3
219.102	13
220.1974	7
221.0773	16
222.1056	3
223.1528	5
223.95	1
224.2	1
224.425	1
224.9	1
225.2	1
225.4	1
225.8	1
226.25	1
227.3	1
227.95	1
228.3	1
228.6	1
228.8	1
229.1	1
229.3	1
230	1
230.45	1
230.9273	1
231.9	1
232.1	1
233.0158	3
234.2667	2
235.2333	8
236.2333	3
236.925	1
237.2	1
237.475	1
238.4	1
241	1
242.9	1
243.8	1
244.7	1
245.1	1
245.4	1
246	1
246.25	1
247.2222	1
248.1	1
248.4	1
249.1214	1
249.4	1
250.1	1
250.8	1
251	1
251.2	1
257.3	1
259.4	1
259.6	1
260	1
260.3	1
260.9	1
261.1	1
261.3714	1
262.65	1
263.2	1
264	1
264.25	1
264.5	1
265.4	1
276.2	1
277.7	1
279	1
279.5	1

NAME: Ethinyl estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 279.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1
INCHI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIKEY: InChIKey=BFPYWIDHMRZLRN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C20H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00167; CAS 57-63-6; LIPIDBANK SST0068;
Comment: PrecursorMz=279.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 249
38.96667	1
39.3	1
40	1
41.14398	17
42.35714	1
43.06944	7
44	1
44.2	1
45.2	1
46.95	1
49.8	1
50.3	1
50.8	1
51.11429	1
51.4	1
51.9	1
53.09306	7
53.8	1
55.08577	82
56.1	1
56.45	1
57.115	2
57.7	1
58.5	1
58.8	1
59.45	1
61.7	1
62.8	1
63.2	1
63.7	1
64	1
65.07431	22
67.11929	103
67.9	1
69.17	10
69.8	1
70	1
70.7	1
71.3	1
71.5	1
73.2	1
73.7	1
74	1
74.2	1
74.5	1
74.9	1
75.25	1
75.75	2
77.04826	188
79.046	316
81.11753	102
82.35	1
82.9	1
83.28333	1
84.7	1
85.1	1
85.5	1
86.4	1
87.3	1
87.7	1
87.95	1
91.06963	731
93.09584	89
95.06286	68
95.95	1
96.2	1
96.95	1
97.3	1
97.5	1
99.8	1
103.0908	123
105.0487	999
107.0382	201
107.8	1
109.0625	3
110.9	1
112.15	1
112.4	1
112.6	1
112.8	1
115.0657	227
116.1333	81
117.0758	68
119.0592	97
121.0455	33
122	1
123.0625	2
123.5	1
124.5	1
125.1	1
127.0701	94
128.0771	116
129.0792	121
131.1261	363
133.0931	694
134.3	1
134.9846	1
137.35	1
138	1
141.1108	297
142.086	19
144.0547	478
145.0638	75
147.1124	44
147.8	1
148.2	1
149.05	3
150.1	1
150.3	1
151.2115	5
152.1267	45
153.1035	51
154.08	14
155.096	25
157.1447	269
159.119	458
159.9	1
161	1
162	1
162.2	1
163.0148	3
163.4625	2
165.0998	126
166.1115	18
167.1186	30
169.0867	36
170.1036	22
171.1198	29
172.235	4
173.0885	10
174.6	1
174.9	1
177.1568	24
178.1224	31
179.1424	33
181.1029	90
182.1443	37
183.1351	34
184.3808	3
185.1034	20
186.1	1
186.45	1
187	1
187.2	1
187.4	1
187.6	1
189.1305	12
191.1507	30
194.1366	89
195.171	52
196.0641	11
197.1236	11
198.175	4
199.1381	2
200	1
200.3625	1
200.9926	24
202.1064	9
203.1466	15
204.6	2
205.1989	18
207.1141	41
208.1284	33
209.1346	64
210	2
211	6
211.9	1
212.3	1
212.7	1
213.2714	1
214.4	1
215.0556	2
216.1895	2
216.9	1
217.3545	3
217.9	1
218.2	1
219.12	10
220.1645	12
221.1279	33
222.1235	7
223.1	24
224.4	1
225.1	1
225.4	1
225.6	1
226.1	1
226.9	1
227.3	1
227.6	1
228	1
228.3	1
228.8	1
229.24	1
229.7	1
230.15	1
230.4	1
231.2214	1
231.8	1
232.2	1
233.1652	5
234.1083	5
235.1372	18
236.1689	10
237.286	5
238.24	1
238.6	1
241.1	1
241.3	1
242.5	1
243	1
243.25	1
244.2	1
244.9	1
245.1	1
245.3	1
245.95	1
246.2	1
246.4	1
247.22	2
248.2875	2
249.1974	8
250.2333	2
251.2518	3
252.1	1
252.7	1
257.6	1
258.2	1
259.1	1
259.6	1
260	1
260.45	1
261	1
261.5	1
261.8	1
262.2	1
262.5	1
263.2733	3
264.2	2
264.4542	2
274.9	1
275.3	1
276.1	1
277.2	1
277.6	1
277.8	1
278.1	1
278.6	1
279.3273	2

NAME: Ethinyl estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 279.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1
INCHI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIKEY: InChIKey=BFPYWIDHMRZLRN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C20H24O2
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00168; CAS 57-63-6; LIPIDBANK SST0068;
Comment: PrecursorMz=279.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 250
39	1
39.3	1
39.6	1
39.8	1
40.05	1
41.16	5
41.75	1
42.3	1
42.9	3
44.9	1
50.6	1
51.06	1
51.5	1
51.7	1
52.65	1
53.01176	2
53.36429	1
53.9	1
55.06323	48
56.1	1
57.175	1
58.75	1
59.4	1
62.2	1
62.7	1
62.9	1
63.45	1
64.2	1
65.12373	5
65.76667	1
67.13549	58
68	1
69.07674	8
70.6	1
70.85	1
71.1	1
71.4	1
73.3	1
73.7	1
74.4	1
74.6	1
75.5	1
77.07594	48
79.0223	124
81.10748	96
82	1
82.3	1
83.22222	2
84.95	1
85.5	1
86.1	1
87.1	1
87.3	1
88.1	1
89.03333	1
91.04209	319
93.09468	95
95.06449	73
97	1
97.4	1
98.6	1
99.2	1
99.9	1
100.2	1
100.7	1
101.1	1
101.6	1
103.0581	41
105.0446	540
107.0354	146
108.2	1
109.1097	13
110.2	1
110.95	1
111.2	1
112.65	1
113	1
113.225	1
115.0464	58
117.1046	59
119.0749	155
120.1	1
121.0703	49
122.2	1
122.9	1
123.45	1
123.85	1
124.2	1
125.2	1
125.6	1
127.0733	27
128.0907	29
129.089	47
131.1228	203
133.0966	999
134.3	1
135.0704	7
135.9	1
136.9	1
137.4	1
138.1	1
138.4	1
139.17	1
139.5	1
141.1274	152
142.1944	10
144.0604	204
145.0751	103
147.1245	105
148	1
149.0863	12
149.9	1
150.5	1
150.7	1
151.3	1
152.2051	11
153.0917	26
155.0842	22
157.1161	326
159.1082	884
160.4375	1
161.1765	3
161.9	1
162.1	1
162.5	1
162.7	1
163.1	1
163.4	1
165.1057	54
166.1306	13
167.1509	20
168.025	3
169.0645	30
171.0807	49
172.2293	7
173.1205	21
174.4	1
174.7	1
174.9	1
175.15	1
175.5	1
176.025	1
177.0789	7
178.177	10
179.1541	27
181.0634	36
182.1746	35
183.1433	54
184.1228	10
185.1157	68
186.2	1
187.1	1
188.1	1
189.1	1
189.38	2
190.1536	6
191.19	20
192.1364	3
193.1774	10
194.1546	52
195.1182	63
197.1781	36
198.2073	7
198.9286	4
199.2542	4
201.0906	38
202.075	1
203.0061	6
203.8	1
204.4	2
205.1356	13
205.8571	1
206.1714	1
207.2078	15
209.128	124
210.1433	11
211.131	23
212.0333	1
212.5	1
213.1619	4
214.5	1
214.9	1
215.1	1
216.15	1
217.25	2
218.2467	3
219.0367	11
220.1333	4
221.179	22
222.2124	17
223.1271	48
224.1577	9
224.8818	1
225.2692	1
225.6	1
226.2	1
226.9	1
228.95	1
229.3	1
230	1
230.6	1
230.9	1
231.24	1
231.9833	1
232.25	1
232.6	1
233.0964	5
234.1687	3
235.0957	21
236.1782	24
237.1146	16
238.3343	3
239	1
239.9	1
241.7	1
242.9	1
243.4	1
244	1
244.5	1
244.7	1
244.9	1
245.275	1
245.55	1
246.14	1
246.55	1
247.2437	3
247.975	1
249.1608	14
250.229	6
251.1735	12
252.1	1
258.95	1
259.2	1
259.5	1
260.4	1
260.6	1
261.3571	1
262.1	1
262.7	1
263.1	2
264.211	10
265.3	1
275.7	1
276	1
276.5	1
277.2833	1
278	1
278.4	1
279.1981	33
280.3	1

NAME: Ethinyl estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 279.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1
INCHI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIKEY: InChIKey=BFPYWIDHMRZLRN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C20H24O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00169; CAS 57-63-6; LIPIDBANK SST0068;
Comment: PrecursorMz=279.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 259
38.95	1
40.5	1
41.03333	1
42	1
42.3	1
43.14	1
44.2	1
45.05	1
45.4	1
50.5	1
51	1
51.3	1
52.8	1
53.2	1
53.4	1
54.3	1
55.09097	8
56.4	1
57.12222	2
58.4	1
58.8	1
59.3	1
62.75	1
64.9	1
65.3	1
65.7	1
66.1	1
67.12455	16
68	1
68.2	1
69.07273	5
70.15	1
70.5	1
70.9	1
71.23333	1
74.5	1
75.2	1
75.6	1
75.8	1
77.05	7
77.81	1
79.01565	40
81.09823	45
81.9	1
82.2	1
83.10706	5
83.8	1
84.95	1
85.2	1
87.4	1
88.3	1
88.65	1
89.1	1
91.05663	104
92	1
93.09471	60
95.0627	68
96	1
96.2	1
97.04615	1
97.5	1
99.2	1
100.6	1
100.9	1
101.2	1
103.1	6
105.0323	186
107.0524	103
108.1	1
109.0331	20
110	1
110.25	1
111.05	1
111.5	1
112.9	1
113.35	1
115.0206	6
115.4	1
116.0684	2
117.0864	15
119.0654	135
121.0756	47
121.85	1
122.1	1
122.6	1
123.175	1
124.8	1
125.2	1
126.2	1
126.4	1
126.96	2
127.2	2
128.0967	3
129.0434	11
131.1495	66
133.1046	999
134.2	1
135.0887	22
135.8	1
136.2	1
137.1	1
138.5	1
138.9	1
139.4	1
141.131	29
142.2238	2
143.132	11
144.1038	42
145.0696	80
147.1107	117
149.0706	16
150.4	1
150.7	1
151.1	1
151.65	1
151.9375	1
153.13	7
153.8	1
154.3778	1
154.8128	3
155.1892	4
157.1072	204
159.1097	760
160.0667	1
161.1738	5
162.1	1
162.7	1
163.15	1
163.6	1
163.9	1
164.5	1
165.0833	14
165.9931	2
167.0818	8
167.8	1
168.3	1
169.0647	11
171.0896	51
173.1218	26
173.85	1
174.2	1
174.7	1
174.9	1
175.2333	1
176.2	1
176.5	1
177.2	2
177.5	1
178.1074	2
179.1738	12
180.2	1
181.1398	11
183.1183	76
185.1289	73
186.2	1
186.5	1
186.8111	1
187.2556	3
187.9	1
188.2	1
188.5	1
188.8	1
189.1714	1
189.5	1
191.0966	7
191.95	1
192.4	1
193.3179	4
195.119	37
196.0981	12
197.1678	50
198.0898	7
199.1239	18
199.8167	1
201.0629	18
202.0167	1
203.0375	1
205.1858	7
206.3	1
207.2	2
209.1252	130
210.1442	9
211.1327	44
212.42	1
213.1264	4
215.075	1
215.3	1
215.85	1
216.1	1
216.6	1
216.92	1
217.375	1
218	1
218.2556	1
219.0263	4
221.0727	9
222.1836	7
223.1839	78
224.1855	11
225.1481	3
226	1
227.1	1
228.9	1
229.6	1
230.3	1
230.65	1
230.9	1
231.2333	1
231.6	1
232.4	1
233.1358	3
234.1	1
234.3	1
235.1897	7
236.1881	17
237.2133	44
238.1806	4
239.5	1
243.1	1
243.9	1
244.2	1
244.4	1
244.9	1
245.1	1
245.55	1
246.46	1
247.3056	1
248.2875	1
249.1646	7
250.1513	9
251.2027	47
253.3	1
258.7	1
259	1
259.2	1
259.4	1
260.4	1
260.6	1
261.3304	3
261.8	1
262.14	1
262.4	1
262.675	1
263.0778	1
264.2125	17
265.25	1
270.3	1
272.6	1
273.3	1
275	1
275.5	1
276.1	1
276.3	1
276.5	1
276.7	1
277.3308	1
279.2484	321
280.5	1
280.75	1

NAME: Ethinyl estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 279.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1
INCHI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIKEY: InChIKey=BFPYWIDHMRZLRN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C20H24O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00170; CAS 57-63-6; LIPIDBANK SST0068;
Comment: PrecursorMz=279.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 245
39.5	1
40.8	1
41.3	1
42.7	1
43	1
43.2	1
43.4	1
47.2	1
50.9	1
51.1	1
53	1
53.3	1
53.6	1
54.325	1
55.12714	2
55.8	1
56.35	1
56.9	1
57.6	1
62	1
64.7	1
65	1
65.55	1
66.93684	2
67.95	1
69.104	2
70.75	1
71.1	1
71.4	1
76	1
76.475	1
77	1
77.96667	1
79.09676	7
79.87647	1
81.11939	24
82.34	1
83.08936	3
84.3	1
84.7	1
84.9	1
85.35714	1
86.9	1
87.1	1
88.2	1
89.1	1
89.3	1
89.5	1
89.9625	1
91.04095	21
93.11153	34
95.05791	43
96.2	1
96.4	1
97.15556	2
99.3	1
101.5	1
101.95	1
102.5	1
103.2083	1
103.6917	1
105.0373	58
107.0374	55
109.0878	19
110	1
110.9	1
111.2	1
113.6	1
114.1	1
114.5	1
114.8722	1
115.9333	1
116.6	1
117.1082	4
119.0759	100
121.0593	26
122.9	1
123.1	1
123.5	1
124.9	1
125.5	1
126.1	1
126.5	1
127.1429	1
127.9625	1
128.5	1
129.124	2
129.7	1
131.1525	22
133.1005	739
135.1391	34
136.65	1
137	1
137.2	1
137.4	1
139.7	1
140.4	1
141.0354	3
141.4	1
141.9333	1
143.0728	3
145.0667	44
147.1224	117
149.0101	11
151.05	1
151.8	1
152	1
152.475	1
153.0467	1
153.8	1
154.1	1
154.3	1
155.2029	2
157.1077	160
159.1006	512
161.1023	6
162.4	1
162.9	1
163.3	1
164.1	1
165.0324	2
166.2	1
166.9857	2
168.1	1
169.0692	3
171.0773	50
173.1586	21
173.8	1
175.2182	1
175.95	1
176.5	1
176.7	1
177.1	1
178.2	1
179.1871	2
180.1	1
181.0449	3
181.4	1
183.1232	66
185.1058	86
186.175	1
187.1511	6
188	1
188.9	1
189.1	1
189.35	1
189.8	1
190.0667	1
190.3	1
190.6	1
191.2125	1
191.9	1
193.1441	2
195.1581	21
197.1654	48
198.0829	2
199.1644	19
200.8824	1
202	1
202.7	1
202.9429	1
203.4	1
204.1917	1
205.1194	2
206	1
206.5	1
207.19	1
209.1388	90
210.1625	3
211.0847	44
212.2667	1
213.233	4
213.9	1
214.1	1
214.75	1
215.3	1
217.2	1
217.5	1
218.1	1
218.3	1
219.0654	2
219.95	1
220.2429	1
221.1333	3
223.1666	81
224.2048	6
225.1741	4
226.5	1
226.9	1
228.9	1
229.7	1
229.9	1
230.2	1
230.95	1
231.3	1
231.5	1
231.7	1
231.9	1
232.2	1
233.1613	1
233.925	1
234.3	1
235.1121	3
236.1369	6
237.2176	35
238.2161	4
239.05	1
239.5	1
240.4	1
242.95	1
243.4	1
243.9	1
245.3	1
245.8	1
247.1881	2
248	1
248.2	1
249.1111	2
251.2023	60
252.6	1
253.3	1
257.4	1
259.1	1
259.4	1
260.1	1
260.3	1
261.315	2
262.5	1
262.7	1
264.2418	11
265.2	1
265.4	1
273	1
273.2	1
273.8	1
274.1	1
274.8	1
275.05	1
275.4	1
275.6	1
275.8	1
277.0758	2
279.2494	999
281.3	1
282.4	1

NAME: Ethinyl estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 279.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1
INCHI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
INCHIKEY: InChIKey=BFPYWIDHMRZLRN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C20H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00171; CAS 57-63-6; LIPIDBANK SST0068;
Comment: PrecursorMz=279.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 229
55.3	1
55.7	1
56.8	1
57.5	1
67.4	1
68.4	1
69.3	1
69.5	1
71	1
71.2	1
73	1
78.4	1
78.9375	1
79.4	1
79.7	1
80.2	1
80.88572	1
82	1
82.5	1
83	1
84	1
85.3	1
85.5	1
87.1	1
89.8	1
90.4	1
91.11154	1
91.8	1
92.2	1
93.05283	1
93.7	1
95.02847	2
96.1	1
96.8	1
97	1
97.2	1
103.9	1
105.0083	1
106.1	1
106.3	1
107.0287	3
108.1	1
109.1333	1
110.8	1
111.3	1
113.6	1
114.6	1
115	1
115.3	1
116.1	1
116.6	1
116.96	1
117.875	1
119.0752	7
120.15	1
120.575	1
121.0581	1
126.4	1
127.3	1
127.5	1
127.9	1
128.6	1
128.9	1
129.3	1
129.65	1
129.9	1
131.2704	1
133.0963	60
135.1345	4
140.4	1
140.7	1
140.9	1
141.15	1
141.4	1
142.25	1
142.95	1
143.3167	1
143.8	1
145.0576	4
147.1387	10
149.0726	1
151.1	1
151.3	1
152.6	1
152.8	1
153.2	1
154.1	1
154.5	1
155.25	1
157.0844	15
159.0923	41
159.9	1
160.1	1
160.8417	1
161.1727	1
162.7	1
163.5	1
164	1
164.975	1
165.2167	1
166.7	1
166.95	1
167.2	1
167.7	1
169.05	1
169.7	1
169.9	1
171.0995	3
171.9	1
172.1833	1
173.1	2
174.9	1
175.1	1
176.2	1
176.8	1
177.2	1
178.95	1
179.5	1
180	1
180.6	1
181.05	1
181.8	1
183.0955	9
183.8333	1
185.0901	9
185.9	1
186.2	1
186.8429	1
187.2478	1
187.9	1
188.1	1
189.1	1
190.55	1
191	1
191.25	1
191.6	1
192.2	1
192.5	1
193	1
193.36	1
193.85	1
194.1	1
195.1833	2
197.119	6
197.85	1
198.12	1
199.0683	2
199.9	1
200.3	1
200.775	1
201.2	1
203.1	1
203.3	1
204	1
205.115	1
206.9333	1
207.4	1
209.1331	13
211.0967	5
212.2	1
212.6	1
213.3429	1
214.9	1
218.5	1
219.1	1
219.5	1
219.8	1
220.15	1
221.3667	1
221.775	1
223.2037	10
224.2	1
225.1	1
228.8	1
229.3	1
231.6	1
232.15	1
232.4	1
232.95	1
233.33	1
233.6	1
233.8	1
234.3	1
234.7625	1
235.1143	1
235.4	1
237.1913	4
238.2833	1
239.2	1
239.5	1
246	1
246.3	1
247.04	1
247.9	1
248.25	1
248.8333	1
249.2895	1
249.875	1
250.2	1
251.1885	8
251.95	1
253.15	1
258.9	1
259.5	1
260	1
261.2133	1
261.9	1
262.1	1
262.3	1
262.6	1
263.1	1
264.1911	1
264.7	1
270.3	1
270.6	1
272.3	1
273.3	1
273.6	1
274.1	1
274.6	1
275.1	1
275.96	1
276.7	1
277.295	1
279.2415	999
281.25	1
282.4	1
289.1	1
297.2	1

NAME: Ergosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 379.4
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=DNVPQKQSNYMLRS-CTZLKQLBSA-N
COLLISIONENERGY: 
FORMULA: C28H44O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00173; CAS 57-87-4; LIPIDBANK SST0012;
Comment: PrecursorMz=379.4, PrecursorType=, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 393
38.1	1
38.6	1
39.1	1
39.3	1
39.6	1
40	1
41.15735	52
41.71667	2
43.1269	100
44.1	1
44.3	1
44.5	1
49.7	1
50.35	1
50.7	1
51.5	1
52.5	1
52.7	1
52.96	3
53.2	2
54.03333	6
55.09347	273
57.14616	265
58.4	1
59.4	1
60.9	1
64	1
64.6	1
65.17	5
67.1004	252
69.12007	999
70.31364	6
71.15469	65
72.2	1
72.4	1
74.3	1
75	1
75.5	1
75.7	1
77.0803	34
79.04569	295
81.13843	589
83.12779	223
84.275	1
85.06667	9
87.3	1
88.4	1
88.6	1
89	1
91.04755	333
93.1083	448
95.0583	495
96.11818	3
97.17582	23
98.2	1
98.7	1
98.9	1
101.1	1
101.3	1
101.7	1
101.9	1
103.1524	5
105.0458	515
107.0353	256
109.1168	170
110.1	1
110.5	1
111.0875	2
111.7	1
113.6	1
113.8	1
114.075	1
115.124	32
117.0751	136
117.7	4
119.1041	277
121.1371	93
122.2	1
123.0761	30
123.8	1
125	1
125.6	1
126.1	1
127.125	5
127.4	5
128.1234	89
129.111	136
131.1537	204
131.9333	5
133.1536	127
135.1508	30
136.4	1
137.2833	2
137.525	1
138.8	1
139.3	1
139.5	2
139.9	1
141.1351	54
143.0993	233
145.13	275
146	3
147.168	85
148.34	1
149.2034	15
150.85	1
151.275	1
152.1	1
153.1517	7
154.074	25
155.1077	96
156.1653	38
157.1479	172
158.1261	34
159.1557	214
160.2517	7
161.2288	35
162	1
163.1	3
163.3	2
163.5	1
164.05	1
164.8	1
165.2	3
166.7	4
167.1905	21
169.1051	74
170.1179	17
171.1212	103
172.0546	6
172.3222	5
173.2	55
173.9	1
174.2	1
175.1111	9
177.1	1
177.45	1
177.7	1
178	1
178.4	1
178.75	1
179.1	2
179.85	2
180.1625	2
180.5	2
181.1508	34
182.2453	27
183.1692	93
184.2154	20
185.1792	125
186.07	5
186.5	1
187.142	35
187.9	1
188.7	1
189.18	3
189.6	1
190.1	1
191.05	1
191.35	1
191.7	1
192.93	3
193.3333	2
193.9	1
194.4727	3
195.1528	27
196.24	18
197.2064	91
198.3532	12
199.23	71
200.3	6
201.1702	29
202	1
202.2	1
202.45	1
203.2	1
203.5	1
204	1
204.45	1
204.9	1
205.1	1
205.5	1
206	1
206.3	1
206.8	1
207.275	1
208.1429	2
209.1348	18
211.1709	60
211.97	3
212.2652	6
213.2484	41
214.5	2
215.25	11
216	1
216.3	1
217	1
217.45	1
218.95	1
219.3	1
219.95	1
220.4	1
220.95	2
221.2	2
221.6	1
222.1667	2
222.4833	2
223.1463	14
224.195	10
225.3061	33
226.3308	3
227.25	14
228	1
228.25	2
229.1571	4
230.2	1
230.6	1
231.1	1
231.3	1
232.3	1
233.2	1
234	1
234.2	1
234.4	1
234.85	1
235.1	1
235.45	1
235.95	2
236.4571	2
237.2753	25
238.1187	8
238.5	1
239.2589	19
240.0714	2
240.6	1
241.1357	7
241.8	1
242.1	1
242.5	1
242.7	1
242.9	1
243.1	1
243.525	1
244.3	1
245.25	1
245.5	1
245.7	1
246.1	1
247.6	1
247.8	1
249.4	1
249.75	1
250	1
250.3	1
251.2	14
252.3146	12
253.2381	21
254.2333	2
254.5333	2
255.1	1
255.4	1
255.6	2
255.8	1
256	1
256.4	1
257.425	1
258.4	1
259.15	1
260.9	1
263.1667	2
264	1
264.34	1
264.7	1
265.356	13
266.2	5
267.475	4
268	1
268.2	1
268.6	1
269.3833	2
269.6	1
270.2	1
270.4	1
271	1
271.35	1
271.8	1
272.6	1
273.8	1
275.4	1
276.1	1
276.375	1
276.9	1
277.2	1
277.5	1
277.9	1
278.1	1
278.35	2
279.2062	8
280.1	2
280.4	1
280.7	1
281.3445	5
281.7833	2
282.4	1
283	1
283.3	1
283.6	1
285.2	1
285.45	1
287.2	1
289.1	1
289.3	1
289.8	1
290.1	1
290.5	1
291.25	2
291.9	1
292.175	1
292.5	1
293.4333	5
294.25	1
294.6	1
295.3833	3
295.7	1
296.3	1
296.8	1
297.3	1
299	1
300.1	1
301.5	1
301.9	1
302.2	1
302.4	1
302.7	1
303.1	1
304.2	1
304.4	1
305.1	1
305.5	1
305.8	1
306.25	2
306.5	1
307.1667	2
307.4	1
307.7	1
307.9	1
308.1	1
309	1
309.3222	2
309.9	1
310.4	1
311.4	1
314.2	1
315.3	1
315.7	1
316.15	1
316.9	1
318.3	1
319.3	1
320	1
320.5	1
321.21	3
322.2	1
323.2	1
323.6	1
323.8	1
325.3	1
330.9	1
331.6	1
331.9	1
333.5	1
334.25	1
334.6	1
335	1
335.3	1
336.1	1
336.3	1
336.5	1
345	1
346.7	1
348.2	1
348.7	1
349.3	1
349.6	1
349.9	1
351.4	1
351.9	1
361.1	1
361.6	1
364.5	1
377.75	1
379.3	1
379.6	1

NAME: Ergosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 379.4
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=DNVPQKQSNYMLRS-CTZLKQLBSA-N
COLLISIONENERGY: 
FORMULA: C28H44O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00174; CAS 57-87-4; LIPIDBANK SST0012;
Comment: PrecursorMz=379.4, PrecursorType=, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 369
38.6	1
39.1	1
39.6	1
41.10968	14
43.08283	44
43.8	1
49.8	1
51	1
51.3	1
51.8	1
52.65	1
53.0125	2
53.4	1
53.8	2
55.10967	157
57.16314	210
59	1
63.8	1
64.7	1
65.1	1
65.4	1
65.6	1
67.13333	126
69.13214	999
71.09114	70
72.2	1
72.5	1
74.6	1
74.8	1
75.15	1
76	1
76.4	1
77.04	7
79.03493	149
81.12336	472
83.13847	294
84	1
84.3	1
85.09231	23
86.1	1
87.35	1
88.9	1
89.1	1
89.45	2
91.04265	155
93.10949	237
95.05776	438
97.1121	55
98.8	1
99.3	1
102.4	1
102.8692	3
103.3143	3
105.0696	301
107.0586	315
109.1139	212
109.9	1
110.8	2
111.2	4
113	1
113.6	1
114	1
115.094	11
117.1078	97
119.107	214
121.123	153
121.9	1
122.1	1
122.3	1
123.1188	50
124.05	1
124.3	1
124.875	2
125.2	1
126.4	1
127.1	5
128.2051	26
129.0971	84
131.1384	191
133.1554	156
134.075	2
135.0952	70
135.8	1
136.2	1
136.6	1
137.1261	10
138.1	1
138.8	1
139.45	1
139.7	1
139.9	1
140.4	2
141.1079	34
143.1251	177
145.0981	353
147.159	141
149.1446	43
150.1	1
150.45	1
150.7	1
151.2	1
151.5	1
151.75	1
152.1	1
152.3	1
153	2
154.1087	5
155.1184	61
157.1493	208
159.1457	276
160.1454	10
161.1531	72
162.1	1
162.45	1
163.2303	17
165.1	1
165.3	3
165.5333	1
166	1
166.275	1
167.2467	7
167.8929	3
169.1203	77
170.1182	15
171.1081	126
173.2179	107
173.9	2
174.3	1
175.1783	37
176.35	1
177.1867	7
177.9	1
178.1	1
178.7	1
179.2286	3
179.5	1
179.8	1
180	1
181.2308	14
183.2084	74
184.2945	16
185.174	152
187.1837	94
188.1	1
189.2444	20
189.9	1
191.15	3
192.3	1
192.5	1
193.075	1
193.625	1
194.25	1
195.1871	16
197.1879	107
197.9	3
199.2112	156
201.2413	55
202	1
202.6667	1
203.1786	6
203.9	1
205.4444	2
205.7	1
206	1
206.7	1
207.1	1
207.4	1
207.8	1
208.05	1
208.55	2
209.1456	21
211.1862	91
213.2815	102
214.27	4
215.2385	24
216.1	1
216.4	1
216.8	1
217.07	2
217.3	1
218.1	1
218.7	1
219.15	1
220.1	1
220.9	1
221.3	1
221.8	1
222.2	1
223.1694	14
224	4
225.2465	76
226.2	3
227.3397	29
228.1	1
228.3	1
228.6	1
229.235	9
229.5063	4
230.3	1
230.8	1
231.4	2
233.9	1
234.3	1
235.275	1
235.6	1
236.2	1
237.2747	33
239.293	93
240.3158	8
241.3189	24
242	1
242.2	1
242.9	1
243.3	4
244.5	1
245.0875	2
245.3	1
245.5	1
247.8	1
248.5	1
249	1
249.45	1
249.7	1
249.95	1
250.4	1
252.2324	32
253.274	53
254.3633	7
255.3513	8
256.025	1
256.55	1
257.0333	4
257.425	3
258.2	1
259	1
259.45	1
261.1	1
263.15	1
263.4	1
264.1	1
265.2444	10
266.3734	7
267.3204	31
268.2	1
268.5	1
269.279	13
270.625	1
270.9375	2
271.3125	4
272.4	1
273.3	1
274.1	1
276.35	1
276.9	1
277.2	1
277.4	1
277.6	1
278	1
278.275	1
279.425	4
280.05	4
280.3	4
281.2641	17
283.4026	8
284.5	1
284.775	1
285.2	1
285.4	1
285.6	1
287.25	1
287.7	1
288.9	1
289.25	1
289.6	1
290.1	1
290.4	1
291	1
291.2	1
291.4	1
291.6	1
292.1	1
292.4	1
293.15	4
293.7	1
294.3778	4
295.3286	19
296.75	1
297.125	3
297.5895	4
298.3	1
299	1
299.2	1
299.4	1
299.8	1
302.2	1
302.85	1
303.4	1
304.55	1
305	1
305.2	1
305.5	1
306.1	1
306.3	1
306.6	1
307.2	1
307.425	2
307.7	1
308.0333	1
308.6	1
309.4125	18
310.4	1
311.5	1
311.7	1
313.3	1
314	1
314.7	1
315.15	1
315.5	1
316.15	1
317.6	1
318.1	1
318.9	1
319.4	1
320.1	1
321.3462	6
321.8	1
322.275	1
322.6	1
323.3	5
324.1	1
324.3	1
324.8	1
329.1	1
330.8	1
331.1	1
331.5	1
331.8	1
333	1
334.2	1
335.1	1
335.6	1
336	1
336.3	2
336.5667	1
337.0167	1
337.85	1
338.5	1
346.2	1
347.2	1
347.4	1
348.2	1
349.1	1
349.3	1
349.6	1
350	1
350.55	1
351.2	1
351.625	1
351.9	1
359.3	1
361.1	1
361.5	1
363.3	1
363.5	1
364.225	1
364.6	1
377.7	1
378.75	1
379.4723	29

NAME: Ergosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 379.4
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=DNVPQKQSNYMLRS-CTZLKQLBSA-N
COLLISIONENERGY: 
FORMULA: C28H44O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00175; CAS 57-87-4; LIPIDBANK SST0012;
Comment: PrecursorMz=379.4, PrecursorType=, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 368
38.8	1
39.3	1
40.78333	2
41.13333	3
41.6	1
41.9	1
42.2	1
43.19714	18
44.3	1
52.3	1
52.8	1
53.3	1
53.55	1
53.94	3
55.05459	56
57.11844	196
58.1	1
64.2	1
64.8	1
65.1	1
65.9	1
67.12925	75
69.11182	999
71.12632	97
72.1	1
72.35	1
75.9	1
76.4	1
77.01538	3
77.6	1
77.8	1
78.35	4
78.99862	56
81.12477	308
83.11902	343
84.45	5
85.04714	36
85.9	1
87.2	1
87.5	1
87.8	1
88.5	1
89.5	1
91.0636	58
93.12037	205
95.05449	394
97.14738	78
98.45	1
98.8	1
99	1
99.3	1
99.5	1
101.85	1
102.1	1
103.2174	6
105.0751	186
106.1	3
107.0799	266
108.0313	4
109.1202	260
111.0136	26
112	1
112.95	1
113.7	1
113.9	1
114.35	1
114.6	1
114.975	1
115.4667	2
115.9833	2
117.087	59
119.0773	157
121.1402	172
121.8	2
123.081	121
124.05	1
124.4	2
125.2889	9
125.9	1
126.4	1
126.85	1
127.2	1
128.0786	7
129.1298	41
131.1335	141
133.16	167
133.8875	2
135.147	117
135.9	1
136.1	1
136.6	1
137.1848	29
138	1
138.5	1
139	1
139.4	1
139.6	1
140	1
140.4	1
141.1758	17
143.1066	132
145.1232	421
147.1585	237
147.875	1
149.1644	88
150.3	1
150.7	1
151.2	5
152.7	1
153.1	1
153.4	1
153.8	1
155.0242	34
155.9	3
157.1567	194
159.1512	355
161.159	147
163.1606	53
164.2	1
164.8	2
165.3	4
165.6	1
165.9	1
166.4	1
166.9	1
167.1	1
167.3167	2
167.8	1
168.28	3
169.156	56
169.8917	3
171.1047	141
173.224	140
174	1
175.1826	73
175.9	1
177.182	31
178.3	1
178.7625	2
179.308	6
180.4	1
180.9714	4
182.2	2
183.1754	70
185.1907	275
186.2	3
187.1762	133
188.1	1
189.3	36
190	1
190.3	1
191.2818	11
191.9	1
192.1	1
193.1	1
193.3	2
194.3	1
194.625	1
195.2704	7
196.0364	6
196.4786	4
197.2048	95
199.2025	220
200.2727	6
201.1814	178
202.2	1
203.2374	25
204	1
204.2	1
205.2515	8
205.9	1
206.5	1
206.8	1
207.5	1
208.15	1
208.4	1
209.155	5
209.4071	4
210.1286	7
211.1837	143
212.5056	9
213.245	205
215.1968	111
216.55	1
217.326	20
219.21	3
219.5	1
220	1
220.4	1
220.6	1
220.95	1
221.2	1
221.4	1
222	1
222.4	1
223.1825	15
223.8667	5
225.2601	177
226.1636	6
227.2726	102
228.4	2
229.2482	50
230.1	1
230.3	1
230.5	1
231.2111	14
232	1
233.1875	4
233.5	1
233.8	1
234.9	1
235.35	1
235.9	1
236.1	1
236.35	1
237.2189	19
238.4	5
239.2483	191
240.2891	12
241.2851	68
242.175	1
242.475	1
243.3193	29
244.0333	2
245.2829	9
247	1
247.3	1
248	1
248.7	1
249.7	1
250.4	1
252.2204	73
253.2992	198
254.2605	19
255.2383	48
256.5	1
257.3628	22
258.5	1
259.075	1
259.31	3
260.2	1
260.5	1
261.1	1
261.65	1
262.5	1
264.1	1
264.35	1
264.7	1
265.3227	6
266.1333	8
266.4	3
267.2473	74
268.2	2
268.4167	2
269.299	49
270.45	3
271.326	37
272.1	1
273.1	1
273.44	1
273.7	1
275	1
277.05	1
277.35	1
277.9	1
278.1	1
278.4	1
278.7	1
279.3445	7
280.2821	17
281.3301	70
282.2	2
283.3057	45
284.3667	2
285.3464	14
286.1	1
287.2	1
287.4	1
288.4	1
289.3	1
289.65	1
290.2	1
290.7	1
291.35	1
292.6	1
293.2273	6
294.0688	4
294.5154	7
295.3437	129
296	1
297.3636	22
298.3	1
298.7	1
299.38	3
300.1	1
300.9	1
301.8	1
303	1
303.4	1
304.2	1
304.8	1
305.1	1
305.3	1
305.7	1
306.4	1
306.75	1
307.1	1
307.3	2
307.65	3
309.348	127
310.475	1
311.4111	5
312.4	1
312.7	1
313.25	1
313.5	1
313.8	1
315.5	1
317.5	1
318	1
318.3	1
318.5	1
319.2	1
319.5	1
320.15	1
320.5	1
321.2818	6
322.2286	2
322.7	1
323.3761	35
324.3	1
324.5	1
324.8	1
325.2	1
325.4	1
325.8	1
329.4	1
329.6	1
331.15	1
331.4	1
332.95	1
335.2	1
335.6	1
336.2062	8
337.4542	12
338.3	1
338.8	1
345.5	1
346.2	1
347	1
348.6	1
349	1
349.2	2
350.3	1
351.3786	7
361.2	1
363.2	1
363.4	1
363.8	1
364.3	7
377.05	1
377.3	1
377.575	1
378.2	1
379.4218	363
380.3	1
384.2	1
397.4	1

NAME: Ergosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 379.4
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=DNVPQKQSNYMLRS-CTZLKQLBSA-N
COLLISIONENERGY: 
FORMULA: C28H44O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00176; CAS 57-87-4; LIPIDBANK SST0012;
Comment: PrecursorMz=379.4, PrecursorType=, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 327
39.2	1
40.2	1
40.4	1
40.9	1
41.15	1
41.4	1
42.2	1
42.8	1
43	1
43.45	1
50.9	1
53.1	1
53.45	1
53.9	1
54.3	1
55.02857	6
55.7	1
56	2
57.09246	62
57.8	1
58.5	1
63.2	1
64.9	1
65.1	1
65.4	1
66.2	1
67.15	11
69.11211	387
70.3	1
71.05902	17
72.1	1
77.1	1
77.3	1
77.8	1
78	1
78.4	1
78.8	2
79.10952	3
79.7	1
81.09924	73
83.12076	124
85.025	11
85.3	5
89.9	1
90.95714	6
91.6	1
93.08528	23
95.04922	98
97.15115	30
98.4	1
98.7	1
98.9	1
99.3	1
100.3	1
100.5	1
101.9	1
102.4	1
103.2	1
103.8	1
104.1	1
105.04	28
107.0734	85
107.84	2
109.1048	69
110.0667	1
111.0719	16
112.1	1
112.6	1
113.25	1
114.3	1
114.85	1
115.35	1
115.95	1
117.1913	6
117.9	1
118.1375	1
119.0971	34
121.1224	57
123.0797	49
125.1499	50
125.9	1
127.05	1
127.5	1
128	1
129.1075	6
131.1596	26
131.775	1
133.153	64
133.9625	1
135.1367	38
136	1
137.16	15
138.9	1
139.1667	1
140.7	1
141.1455	3
142	1
143.0686	33
145.1283	161
147.1641	82
147.9714	1
148.3	1
149.1987	42
150.3	1
151.0806	9
152.2	1
152.7	1
153.2	1
153.45	1
154	1
154.4	1
155.04	3
155.3	2
155.6833	1
157.1358	45
159.1269	136
161.1633	60
161.9375	1
163.1734	35
164.3	1
165.2	7
166	1
166.35	1
167.7	1
168.4	1
168.87	3
169.1913	3
171.0719	43
171.9833	1
173.1686	63
173.8	1
175.1864	35
177.2635	27
179.3303	11
180	1
180.85	1
181.1	1
181.4	1
182.1	1
183.2146	21
185.172	110
187.1841	73
187.9	1
189.2402	30
190.1	1
191.2056	15
193.2933	4
194.975	1
195.275	1
195.5	1
196.2	1
197.22	36
199.2233	134
201.168	92
202.1	1
203.2	17
205.2355	11
206.4	1
207.275	2
207.9	1
208.9333	1
209.3333	1
210.2455	2
211.2146	43
212.2	1
212.4591	3
213.2076	102
213.9333	2
214.2	1
215.2452	43
216.2	1
217.3538	11
217.9	1
219.18	8
221.1778	1
221.6	1
221.9	1
222.65	1
223.1857	2
225.1902	65
225.9	1
227.2745	54
229.263	29
230.1	1
231.229	19
233.1929	2
234.9	1
235.3667	1
235.9	1
236.15	1
237.26	2
237.9875	1
239.2733	103
240.6	2
241.2852	35
242.3	1
242.5	1
242.7	1
243.319	16
244.4	1
245.2807	9
246.2	1
246.7	1
246.9875	1
247.3095	3
247.7	1
248.95	1
249.45	1
252.1861	34
253.2701	159
254.2914	10
255.2332	37
256.3286	1
257.2722	15
258.2	1
259.3	4
259.8	1
260.45	1
260.9	1
261.5	1
261.7	1
262.2	1
262.6	1
263.1	1
264.9875	1
265.3	2
266.0572	1
266.4	1
267.2645	48
268.3	1
269.304	49
270.2	1
271.2553	51
272.8	1
273.2	1
273.65	2
277.4	1
278.3	1
279.34	1
281.3178	33
283.3229	43
285.3167	18
286.9	1
287.1333	1
287.4	1
287.7	1
289	1
289.6	1
290.85	1
291.1	1
292.35	1
292.7	1
293.0167	1
293.4	1
294	1
295.3274	157
296.2	1
296.4	1
297.2421	18
297.6024	6
298.25	1
298.6	1
299	1
299.3778	2
301.1	1
301.3	1
301.9	1
303.3	1
305.9	1
306.6	1
307.1625	1
309.3582	128
310.4833	1
310.8	1
311.2615	4
312.1	1
312.3	1
312.75	1
313	1
313.2	1
313.6	1
314.7	1
315.1	1
317.95	1
318.8	1
319	1
319.4	1
319.9	1
320.3	1
321.2	2
323.3484	34
324.15	1
324.8	1
325.1	1
325.325	1
325.6	1
325.85	1
331	1
332	1
333.1	1
333.4	1
335.3	1
335.9	1
336.3333	3
337.4101	11
346.7	1
346.9	1
347.3	1
347.6	1
349.2	1
349.5	1
350.2	1
350.4	1
351.3606	9
361.4	1
362.3	1
363	1
363.2	1
363.7	1
364.3889	2
373.7	1
376.6	1
377	1
377.7333	1
379.4309	999
380.3	1
380.5	1

NAME: Ergosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 379.3
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=DNVPQKQSNYMLRS-CTZLKQLBSA-N
COLLISIONENERGY: 
FORMULA: C28H44O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00177; CAS 57-87-4; LIPIDBANK SST0012;
Comment: PrecursorMz=379.3, PrecursorType=, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 351
40.8	1
41	1
43.3	1
54.45	1
54.8	1
55	1
55.3	1
55.7	1
55.9	1
57.14569	10
57.8	1
58	1
66.45	1
67.14062	3
68.1	1
69.12746	47
69.9	1
70.35	1
70.98572	1
77.3	1
78.9	1
79.2	1
79.4	1
81.02766	4
83.09072	16
83.8	1
84.35	1
84.6	1
84.8	1
85.1	1
85.35	1
87.1	1
90.6	1
90.86667	1
91.15	1
92.1	1
92.6	1
93.075	1
93.775	1
94.35	1
95.07122	11
96	1
96.4	1
97.14068	5
97.7	1
98.2	1
98.95	1
99.3	1
99.5	1
104	1
105.0739	2
105.725	1
106	1
107.0021	8
109.1196	8
110.8879	3
112.9	1
113.35	1
114.5	1
116	1
116.6	1
117.3	1
118	1
118.2	1
118.4	1
119.1043	4
119.7	1
120.2	1
121.0151	4
121.3306	3
121.8	1
123.107	8
124	1
125.1272	67
125.9	1
126.2	1
126.7	1
127.15	1
128	1
129.3	1
129.7	1
131.1546	4
132.4	1
133.1418	8
133.9	1
134.1	1
134.35	1
135.0491	5
135.8	1
136.15	1
137.1542	4
138.9	1
139.3	1
140.6	1
140.9	1
141.6	1
142	1
142.9727	2
145.113	33
146	1
146.2	1
147.1357	9
147.9	1
148.5	1
149.3105	3
150.1	1
150.6	1
151.2424	3
153.1	1
153.4	1
154.5	1
155.1	1
155.7	1
156.15	1
156.5	1
157.2028	6
157.8778	1
159.1353	34
159.9	1
160.1	1
160.6	1
161.1355	9
162.4	1
163.1833	8
164	1
164.3	1
165.2167	3
166.9	1
167.1	1
167.9	1
168.9	1
169.3	1
169.6	1
170	1
170.58	1
171.0893	5
171.8	1
173.1712	13
173.8	1
174.15	1
175.2167	5
176.1	1
176.8	1
177.1963	4
178.3	1
179.2	1
180.6	1
181.25	1
181.7	1
182.4	1
182.7667	1
183.1556	1
183.8	1
184.175	1
185.1669	12
187.1579	8
189.1625	4
191.1811	4
192	1
192.3	1
192.5	1
193.37	2
195.3	1
195.5	1
195.9	1
196.1	1
196.7	1
197.1667	4
198	1
198.2625	1
199.2059	22
201.2413	18
203.2656	3
205.28	3
206.5	1
206.7	1
207.2	1
207.4	1
208.4	1
210.35	1
211.2273	5
212.26	1
213.1667	13
214.2	1
215.26	10
217.1952	3
218.7	1
219	1
220.4	1
221.1	1
221.4	1
222.5	1
222.8	1
223	1
223.2	1
223.8	1
224	1
224.45	1
225.1806	6
226.3	1
227.2382	6
228.2333	1
229.3787	4
230.2	1
230.6	1
231.33	3
232.6	1
233.3786	2
235.05	1
235.5	1
236	1
236.3	1
237.1	1
237.45	1
238.3	1
239.2704	22
240.525	1
241.3	3
242.9714	1
243.3	1
243.5455	2
244.5	1
245.3526	3
247.4462	2
249.35	1
249.7	1
250.4	1
251.3625	1
252.2	1
253.2819	63
254	1
254.4328	5
255.2848	13
255.9	1
256.3	1
256.5	1
256.7	1
257.3083	2
258.6	1
259.2	1
259.5182	1
260.55	1
260.9	1
261.6	1
265	1
265.25	1
265.5	1
265.7	1
266	1
267.2831	10
268	1
268.4	1
269.3028	12
270.45	1
271.3248	11
272.5	1
273.3445	1
274.4	1
277.2	1
277.5	1
278	1
279.2	1
279.55	1
280.025	1
280.5	1
281.3	11
281.9	1
282.2	1
283.3273	11
284.3	1
284.5	1
285.3319	6
286.25	1
287.3	1
287.5	1
288.9	1
291	1
291.4	1
292.9	1
293.2	1
293.9	1
294.3333	1
295.3458	57
296.2	1
296.6	1
297.6	2
299	1
299.4	1
299.7	1
300.8	1
301.5	1
303.25	1
306.6	1
307.2	1
307.4	1
307.6	1
307.8	1
308.1	1
308.4	1
309.3497	50
310.6	1
311.2	1
311.4375	1
312.7	1
313.5333	1
317.9	1
318.2	1
319	1
319.35	1
320.4	1
320.8	1
321	1
321.375	1
321.6	1
322.7	1
323.3852	9
324.1	1
324.6	1
325.4	1
325.6	1
333	1
333.4	1
335.4	1
335.6	1
335.8	1
336.2667	1
336.8	1
337.41	2
338.3	1
338.5	1
347.15	1
347.6	1
349	1
349.4	1
349.65	1
350.1	1
350.4	1
351.4	2
360.8	1
361.425	1
363.975	1
364.4667	1
364.75	1
375.6	1
376	1
376.3	1
376.8	1
377.675	1
379.4229	999
380.7	1
381	1

NAME: Ergosterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 379.3
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
INCHIKEY: InChIKey=DNVPQKQSNYMLRS-CTZLKQLBSA-N
COLLISIONENERGY: 
FORMULA: C28H44O
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00178; CAS 57-87-4; LIPIDBANK SST0012;
Comment: PrecursorMz=379.3, PrecursorType=, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 275
57	1
57.3	1
66.75	1
67.2	1
68.8	1
69.23334	1
71.1	1
80.5	1
80.8	1
81	1
81.35	1
82.1	1
82.6	1
82.925	1
83.3	1
93.05	1
94.3	1
94.825	1
95.225	1
97.1	1
97.4	1
104.4	1
105	1
105.25	1
107	1
108.2	1
108.5	1
109.0667	1
109.55	1
110.5	1
110.7	1
111.2	1
116.9	1
118.1	1
118.3	1
119.3	1
119.9	1
120.6	1
120.9	1
121.3	1
121.5	1
122.6	1
123.1	1
123.6	1
123.8	1
125.1931	5
126.6	1
130.55	1
130.9	1
131.2333	1
131.7	1
132.875	1
133.4	1
134.3	1
134.8	1
135.0833	1
135.3	1
135.6	1
136.8	1
137.1	1
137.3	1
137.5	1
139.4	1
142.45	1
142.975	1
143.325	1
143.6	1
144	1
144.2	1
144.5	1
145.0846	3
145.6	1
145.9	1
147.1	1
147.3	1
147.5	1
148.75	1
149	1
149.4	1
150.6	1
151	1
151.5	1
156.4	1
156.85	1
157.225	1
158.05	1
159.2333	2
160.5	1
161.08	1
163.1556	1
164.7	1
165.3125	1
169.4	1
170.8	1
171.14	1
171.6	1
172.9	1
173.3643	1
173.7	1
173.9	1
174.4	1
174.6	1
175.04	1
175.6	1
176.5	1
177.225	1
179.45	1
182.975	1
184.3	1
185.1	1
186.74	1
187	1
187.5	1
188.85	1
189.1	1
190.95	1
191.5	1
192.4	1
192.8	1
193.05	1
193.4	1
193.7	1
195.3	1
196.9	1
197.2	1
197.4	1
198.55	1
199.2304	2
200.05	1
200.3	1
200.7	1
201.116	1
202.6	1
203.175	1
203.4	1
203.6	1
204.8	1
205.1	1
205.4	1
205.7	1
207	1
207.2	1
207.4	1
209.1	1
210.2	1
210.875	1
211.1375	1
211.425	1
212.4	1
212.7	1
213	1
213.2083	1
214.2	1
214.5	1
214.9857	1
215.3	1
215.8	1
217.25	1
217.6	1
218.4	1
218.825	1
219.3	1
219.5	1
221.2	1
224.9	1
225.2	1
225.9	1
226.2	1
226.8	1
227.27	1
228.3	1
229.17	1
229.5	1
229.7	1
230.6	1
231.05	1
231.3833	1
231.6	1
232.9	1
233.2	1
233.65	1
235.3	1
237.7	1
238.4	1
239.2682	2
240.5	1
240.8	1
241.2833	1
241.5	1
241.7	1
243	1
243.3	1
244.5	1
245.125	1
245.4	1
245.8	1
247.3625	1
247.7	1
250.2	1
250.8	1
252.175	1
252.5	1
253.2853	10
254.15	1
255.1879	3
257.1	1
257.4	1
257.7	1
259.6	1
260	1
261.4	1
265.3	1
266.7	1
267.2409	1
267.5	1
269.1	1
269.5	1
270.7	1
271.3375	1
273.5	1
273.9	1
280.4	1
281.2743	2
282.6	1
283.2909	1
284.2	1
284.6	1
284.8	1
285.1	1
285.5	1
285.7	1
287.4	1
287.6	1
295.3096	9
296.5	1
297.325	1
299.05	1
306.8	1
307.45	1
308.15	1
308.4	1
308.6583	1
309.3482	10
311.8	1
319.3	1
320.9	1
321.3	1
321.6	1
323.4267	1
325.2	1
331	1
335.9	1
336.2	1
336.6	1
336.95	1
337.3	1
338	1
338.4	1
338.65	1
351	1
351.46	1
360.95	1
361.3	1
361.5	1
363.1	1
364	1
364.55	1
375.1	1
376.3	1
377	1
377.2	1
377.6	1
379.4203	999
381.55	1
381.9	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00180; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 257
37.4	1
38.4	1
38.7	1
38.95	1
39.33333	1
40	1
41.1	35
43.05933	40
43.8	1
44.05	1
45.25	1
49.1	1
50.2	1
50.7	1
51.2125	2
52	1
53.1579	20
55.08645	247
57.15581	12
58.6	1
59	1
59.4	1
61.2	1
61.9	1
62.2	1
62.9	1
63.1	1
63.425	1
65.1336	50
67.10543	365
69.09796	65
69.9	1
71.10909	6
71.7	1
72.7	1
73.4	1
73.6	1
73.9	1
74.125	1
75.0375	1
77.06019	451
79.05802	701
81.11035	429
83.12443	24
84.6	1
85.3	1
86.1	1
86.45	1
86.9	1
88.5375	1
91.06422	999
93.11809	360
95.06787	133
96.35	1
97.07	8
98.1	1
99.2	1
99.7	1
100.75	1
102.0909	3
103.0928	67
105.0638	749
107.0524	116
108.1	1
109.1554	22
109.95	1
110.3	1
111	1
111.4	1
111.8	1
112.5	1
112.7	1
113.15	1
115.0569	80
117.0958	142
119.1056	223
119.8333	2
121.1476	14
121.9	1
122.1	1
123.1102	8
124.2	1
124.4	1
124.6	1
125.4	1
125.8	1
126	1
128.1036	112
129.0998	151
130.1281	54
131.1442	101
133.1309	39
133.8	1
134.1	1
135.0806	10
136.8	1
137.1	1
137.3	1
137.5	1
138	1
138.9	1
139.3	1
140.1167	1
141.108	39
142.1301	61
143.074	80
145.1165	61
146.2385	3
147.2	21
147.9	1
148.6	1
149.2182	3
150.9	1
151.1	1
151.475	1
152.2167	2
153.175	4
153.9292	3
154.28	4
155.0975	32
156.1519	14
157.1163	44
158.26	4
159.1687	21
160	1
160.3	1
161.1667	8
162	1
162.4	1
162.8	1
163.025	1
163.325	1
164.1	1
164.3	1
164.925	1
165.2	1
166	1
166.2	1
166.5	1
166.8	1
167.2333	4
168.2429	5
169.1182	21
170.1143	4
171.1209	23
172.2778	2
173.2417	6
174.2	1
175.1	1
175.3	1
175.5	1
176.1	1
176.45	1
177.05	1
177.8	1
178.45	1
179.1	1
179.3	1
179.6	1
180.6	1
181.0167	2
181.775	1
182.2	1
182.5	1
183.2375	10
184.2407	4
185.2296	11
186	1
186.2	1
186.4	1
186.8	1
187.3625	2
187.9	1
188.1667	1
189.1524	6
190.2	1
190.6	1
191	1
195.35	1
196.1	1
196.4	1
196.6	1
197.1	2
197.8	1
198	1
198.3	1
198.5	1
199.3062	4
200.2533	2
201.1	1
201.45	2
202.1559	9
203.2	1
205.15	1
205.4	1
207.5	1
208.9	1
209.4	1
210.8	1
211.0833	2
211.8	1
212	1
212.35	1
213.325	1
214.2333	1
214.6	1
214.9425	5
215.9	1
216.2	1
216.6	1
217.4	1
217.9	1
218.3	1
223.3	1
224	1
225.144	3
226.2444	4
226.6	1
226.9	1
227.2	1
227.9	1
228.2	1
228.4	1
228.7	1
229.225	1
230.1	1
230.6	1
230.8	1
231.2	1
231.5	1
238.1	1
238.5	1
238.7	1
238.9	1
239.4	1
239.6	1
239.9	1
242	1
242.2	1
243	1
243.3	1
243.5	1
243.7	1
243.9	1
244.4	1
245	1
245.4	1
245.6	1
247.2	1
252.4	1
254.2	1
255.35	1
256.4	1
257	1
257.2	1
271.8	1
273.25	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00181; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 275
37.6	1
38.8	1
39.2	1
39.5	1
39.9	1
41.07021	15
41.6	1
41.9	1
42.2	2
43.08795	26
44.8	1
50.55	1
50.8	1
51.4	1
52.3	1
53.13	12
55.0665	181
56.3	1
57.10714	9
57.4	2
57.8	1
58.3	1
58.9	1
59.1	1
59.5	1
62.25	1
62.75	1
63.65	1
64.5	1
65.06667	19
65.8	3
67.13525	354
69.06637	70
70.1	1
71.05238	6
72.6	1
72.8	1
73.1	1
73.5	1
75.1	1
75.35	1
75.7	3
77.05702	277
79.05781	806
81.10868	569
82	1
83.09618	48
83.9	1
84.1	1
84.9	2
85.1	2
85.3	2
86.4	1
87.2	1
87.7	1
88.5	2
89	2
91.07184	999
93.10386	639
95.07002	263
95.9	1
96.73125	5
97.19273	17
98.3	1
98.6	1
98.8	1
99.1	1
99.35	1
99.9	1
100.5	1
101.35	1
101.6	1
101.8	1
103.0961	31
105.0643	935
107.0608	292
108.3	5
109.04	32
110.84	2
111.1	3
111.5	1
111.75	1
113.35	1
115.0473	46
117.0974	143
119.0882	515
120	2
120.2643	4
121.1229	62
122	2
122.2	1
122.5	1
123.072	15
125	3
125.4	1
125.7	1
125.9	1
126.2	1
127.1471	16
128.1333	85
129.0874	160
131.1516	233
133.1806	124
133.8	1
134.1846	4
134.6	5
135.1054	40
136.7333	2
137	1
137.2	1
138	1
138.5	1
138.8	1
139.4	1
141.2027	23
143.098	169
145.1603	178
147.179	137
149	6
150.9	1
151.2	2
152.1333	2
152.7	1
153.3375	2
153.8	2
154.2	2
155.1276	18
156.3	16
157.1297	125
158.1281	20
159.1243	118
161.1518	85
162.1	1
163.1	3
163.4167	2
163.9	1
164.4	1
164.6	1
165.1	2
165.8	1
166.35	1
166.95	4
167.4	1
167.6	1
168.125	5
169.0983	37
171.2259	52
172.1	4
173.1984	57
174.3	1
175.0333	3
175.525	1
176	1
176.3	1
176.8	1
177	1
177.2	1
177.5	1
177.7	1
178.35	2
178.8	1
179.4	1
180.3	1
180.6	1
180.8	1
181.2	2
181.6	1
181.85	1
182.1	1
182.325	1
183.1306	11
183.425	6
184.3087	14
185.1476	39
185.975	2
186.2333	4
187.1237	12
187.8	1
188	1
188.2	2
189.2286	11
189.95	1
190.6	1
190.95	1
191.3	1
192	1
193.4	1
194.7	1
194.9	1
195.2	1
195.6	1
195.8	1
196.3	1
197.2174	7
198.0522	7
199.1976	51
200.1875	5
201.075	5
201.5375	2
202.1167	33
202.8	1
203.45	1
203.8	1
204.9	1
205.35	1
206.9	1
208.5	1
210	1
210.4	1
211.2143	9
211.6	1
211.9	1
212.22	3
213.1	6
214.1	2
214.425	1
215.05	10
216.1	3
216.6	1
217	1
217.3	2
218.1	1
218.8	1
225.184	8
226.25	10
226.7	1
226.9	1
227.25	4
228.0556	3
228.675	1
229.075	2
229.3	2
229.9	1
230.6	1
231	1
231.3	1
232.2	1
232.4	1
232.9	1
237.2	1
238.3	1
239.0333	2
239.9	1
240.2	2
240.5	1
240.7	1
241.3	1
241.65	1
242.15	1
242.4	1
242.6	1
243	1
243.3	1
243.9	1
244.1	1
244.6	1
244.9	1
245.4	2
253.1	2
253.5	1
254.1	1
255.3313	5
255.6	2
256	1
257.05	1
257.35	1
257.6	1
258.1	2
258.6	1
271	1
271.2	1
271.5	1
272.1	1
272.6	1
273.35	2

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00182; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 249
38.8	1
39	1
39.8	1
41.14	4
43.11622	14
45.1	1
50.8	1
51	1
51.4	1
51.7	1
52.4	1
53	1
53.26667	2
54	1
55.12108	61
56	1
56.3	1
57.16667	7
59.5	1
62	1
62.7	1
63.9	1
64.3	1
64.5	1
64.73333	2
65.18	4
65.5	3
67.10103	214
68.3	2
69.06424	56
70.3	1
70.6	2
70.95556	7
71.2	4
71.6	1
71.9	1
73	1
74.7	1
75	1
75.2	1
76	2
77.09286	83
79.05146	530
81.12212	623
83.13064	91
84.3	1
85.35455	4
85.9	1
86.4	1
88.6	1
89	2
91.07789	520
93.1225	734
95.0594	439
96.3625	3
97.05357	21
98.8	1
99.1	2
99.5	1
100.3	1
101.6	1
101.95	1
102.3	1
102.9	6
105.0433	999
107.0597	784
109.115	173
109.9	1
110.1	1
110.325	1
111.2077	10
112.7	1
113	1
113.35	1
113.9	1
114.1	1
114.4	1
115.1769	19
117.098	144
117.8	7
119.0786	504
120	2
121.0766	161
122	1
123.127	74
123.7	1
124.2	1
124.7	2
125.125	1
128.2263	28
129.1314	75
131.1539	288
133.1241	257
133.9	2
135.1525	192
135.8	1
136	1
137.0682	8
137.45	4
139.275	1
140.075	1
140.5	1
140.8	3
141.0429	5
143.0635	186
145.1185	427
147.1418	482
149.1682	63
149.95	1
150.4	1
151.1727	8
151.9	1
152.125	1
152.6	1
153.0833	2
153.5	1
154.05	1
154.4	1
155.0357	5
155.7	4
157.1668	158
159.1227	389
161.1312	598
162.1	3
162.4	1
163.2333	13
164	1
164.3	1
164.75	2
165.225	3
165.6	1
166	1
166.3	1
166.8	1
167.175	3
167.775	1
168.2	1
169.175	22
171.0696	191
173.1927	285
174.2	3
175.174	54
175.9	1
176.2	1
176.5	1
177.145	7
177.8	1
178.5	1
178.7	1
179.2167	2
179.85	1
180.7	1
181.025	1
182.1333	2
182.4167	2
183.1429	10
184.1784	27
185.1812	177
185.8	3
186.1368	14
187.1657	49
188	1
188.2	2
189.1583	13
189.9	1
190.7	1
191.1	2
193.2	1
194.85	2
195.2	1
195.9	1
196.1	1
197.0133	6
197.3	3
197.9286	5
199.2069	236
200.1733	17
201.3692	14
202.1806	27
203.1722	7
204.2	1
204.7	1
205.1	1
205.4	1
207.5	1
210.3	1
211.2	7
211.9	1
212.3	2
213.2315	68
214.24	4
214.6	3
215.2139	37
216	1
216.2167	2
217.2	6
218	1
218.35	1
218.8	1
219.2	1
224.4	1
224.6	1
225.3625	6
226.1857	5
227.2421	14
228.4	1
228.8	1
229.1	3
229.3846	5
230.2083	4
230.9	1
231.4	1
232.2	1
238.5	1
239.1	1
239.4	1
239.7	1
240.1	4
241	1
241.2	1
241.4	1
242.35	1
242.7	1
243.1	1
243.35	1
243.8	1
244.1	3
245.1571	13
248.6	1
251.8	1
252.3	1
252.7	1
253.1	1
253.6667	2
253.9	1
254.4	2
255.3109	168
256.1	1
256.45	1
257	2
258.3	4
259.5	1
265.8	1
271	1
271.2	1
271.8	1
272	1
272.3	1
273.2692	19

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00183; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 247
38.7	1
40.25	1
41.3	1
42.5	1
42.85	2
43.275	1
50.9	1
52.9	1
53.1	1
54.2	1
54.6	1
55.12143	8
55.75	1
57.2	3
57.4	1
59.15	1
64.8	1
65.1	1
65.6	1
66.3	1
67.09658	34
68.2	1
68.9353	10
69.24615	8
70	1
71.03333	3
71.5	1
72.9	1
75.5	1
75.95	1
76.2	1
77.08823	10
77.8	1
78	1
79.07303	103
81.1121	182
82.54583	7
83.12785	46
84	1
84.75714	4
85.18	4
87.1	1
88	1
88.8	1
89.2	1
89.5	1
89.7	1
89.9	1
91.02801	82
91.98667	4
93.12213	213
93.98889	5
95.0697	153
97.09796	28
98.4	1
98.8	1
99.1	1
99.325	1
99.6	1
100.5	1
100.7	1
101.25	1
102.5	1
103.0667	2
105.0321	252
107.0683	507
109.1015	113
110.5	1
110.9	5
111.1346	8
112.8	1
113.1	1
113.4	1
113.8	1
114.25	1
114.8	1
115.1	1
115.4	1
115.9	1
116.3875	2
117.1013	45
117.8	1
119.078	167
121.0765	153
123.0463	55
124	1
125.1177	10
127	1
127.5	1
128.2	2
129.1107	8
130.14	7
131.1759	94
131.7	3
133.1315	205
135.1369	224
136.5	1
137.204	15
137.8	1
139.15	2
139.6	1
140.6	1
140.9	1
141.375	1
142	1
143.09	49
145.0953	308
147.1519	611
149.1576	69
150.4	1
151.1407	17
152.1	1
152.35	1
152.8	2
153.1	1
153.95	1
154.6	1
154.8	1
155	2
155.4	1
155.8	1
156.1	2
157.1742	38
157.7	2
159.1268	410
161.1444	940
163.1275	65
164.3	1
164.6	1
165.0091	6
166.1	1
166.3	1
166.5	1
167.1	1
167.4	1
168.1	1
168.5	1
169.1	2
169.45	2
169.7	1
170	1
171.1048	72
173.1998	332
173.9	1
175.1584	83
176.3	1
177.1387	18
178.5	1
178.8	1
179.1364	6
179.95	1
180.2	1
180.5	1
180.9875	2
181.2	2
181.5	1
181.775	1
182.1	1
182.475	1
183.181	6
183.85	2
185.2004	156
186.0556	5
187.1716	77
189.19	35
189.8	1
190.3	1
191.175	9
193.4	1
194	1
194.6	1
195	3
195.325	1
195.7	1
196.075	1
197.4	3
198.1542	7
199.2118	373
200.2226	18
201.158	44
202.0769	8
203.2472	21
204.85	1
205.4	1
207.2	1
207.4	1
209.25	1
210.5	1
211	3
213.2219	133
214.2823	5
215.238	68
217.2048	24
217.9	1
218.4	1
222.8	1
224.45	1
225.2	1
225.45	2
226	6
227.1802	34
227.8	1
228.075	1
228.3	1
229.2518	8
229.5	5
229.8	1
230.2429	4
230.7	1
231	2
231.475	1
232.2	1
236.7	1
237.2	1
237.5	1
238.3	1
239	1
239.375	1
240.2569	15
241.3222	3
242.3	1
242.6	1
242.95	1
243.4	1
243.6	1
243.8	1
244.2	1
244.9929	4
245.6	2
250.3	1
251.9	1
253.0667	5
253.5	1
255.3341	999
256.2	1
256.4	1
256.75	1
257	1
257.3	1
257.7	1
258.2286	8
270.7	1
271.2	1
272.3167	2
273.3368	261
274.4	1
274.9	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00184; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 250
39.1	1
39.3	1
40.6	1
40.9	1
42.65	1
43	1
44	1
52.9	1
53.15	1
54.98462	1
56.95	1
57.3	1
59.2	1
61.5	1
64.9	1
65.1	1
65.9	1
66.2	1
67.10741	3
68.8625	1
69.13	1
71.2375	1
71.6	1
72.4	1
72.9	1
75	1
76.1	1
76.5	1
76.8	1
77.08125	1
77.4	1
77.9	1
78.15	1
79.10937	3
81.1128	18
82	1
82.5	1
83.105	7
84.05	1
84.99318	5
87	1
89.4	1
89.9	1
90.275	1
91.07885	6
92	1
93.14306	11
95.078	16
95.9	1
97.07258	7
98	1
98.3	1
98.78	1
99.10476	1
99.7	1
101.2	1
101.5	1
102.75	1
103.2	1
104.1833	1
105.0571	19
107.0367	67
108.0625	1
109.0603	20
110.15	1
110.4	1
111.09	3
112.55	1
113.125	1
113.5	1
114.1	1
114.8	1
115	1
115.65	1
116.15	1
116.9857	2
117.3063	1
118.1	1
119.0787	14
119.9	1
121.1173	35
121.775	1
123.0447	14
124	1
124.3	1
125.1918	4
126.8	1
127.05	1
128.025	1
128.4	1
128.6	1
128.9	1
129.2	1
129.6	1
129.8	1
131.1808	11
132.1	1
133.1428	41
135.142	60
136	1
137.0971	11
138.35	1
138.875	1
139.1625	1
140.6	1
140.8	1
141	1
141.25	1
142.025	1
142.3	1
142.5	1
143.0783	3
144.1	1
145.1053	82
147.1463	203
148.2	1
149.1765	23
150.3375	1
151.1403	11
152	1
152.6	1
153.15	1
154.3	1
154.7	1
154.9	1
155.2	1
155.6	1
155.9	1
156.1	1
157.0375	3
159.1241	105
161.1325	312
163.1607	31
164.1	1
165.3061	2
166.5	1
167.5	1
168	1
168.3	1
168.8	1
169.2	1
170	1
171.0852	10
171.8	1
173.1912	76
175.1911	39
176.3	1
177.2029	11
178.2	1
178.8	1
179.1333	1
179.8	1
180.2	1
180.8	1
181.15	1
182.1	1
182.35	1
183.35	1
183.8375	1
185.1736	45
185.9	1
186.275	1
187.1632	18
188	1
189.2411	16
190.25	1
191.1693	8
192.1	1
193.3	1
194.8	1
195	1
195.3	1
195.9	1
196.9	1
197.4	1
199.2026	113
200.2933	2
201.1932	24
202.025	1
203.2418	19
204.35	1
204.6	1
205.0778	1
205.55	1
206.6	1
207	1
208.8	1
210.2	1
211.2875	1
211.75	1
212.5	1
213.2197	51
215.2259	36
216.1	1
216.3	1
217.2	12
218.1	1
218.9	1
222.5	1
224	1
225.1	1
225.5	1
225.8833	1
226.3091	1
227.2512	15
228.05	1
228.3	1
229.0714	4
230.1	1
230.4	1
230.86	1
231.2	1
231.4167	1
236.1	1
237.1	1
237.5	1
238.4	1
239.4	1
239.7	1
240.2708	1
241.2	1
242.4	1
243.05	1
243.3	1
243.6	1
244	1
244.6	1
245.2698	2
245.6	1
245.8	1
248	1
248.2	1
251.9	1
252.1	1
253.2462	1
253.6	1
255.3168	944
257	1
257.4	1
258.175	1
258.5333	1
265.3	1
266.4	1
269.6	1
270.4	1
270.6	1
270.8	1
271.1	1
273.3282	999
275	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00185; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 214
66.8	1
69.3	1
71.1	1
78.8	1
79.1	1
79.4	1
80.86667	1
81.35	1
83.1	1
83.4	1
84.4	1
85.0375	1
89.5	1
90.8	1
92.7	1
92.96	1
93.35	1
94	1
94.6	1
95.1	1
96.3	1
97.1	1
97.3	1
98.6	1
99.1	1
103	1
104.4	1
104.7	1
105.16	1
105.9	1
106.9768	1
109.0571	1
110.2	1
110.5	1
111	1
111.3	1
112.4	1
113.3	1
116.4	1
116.7	1
116.9	1
117.2	1
118	1
118.6	1
119.0191	1
119.4	1
120.1	1
120.3	1
120.58	1
121.1412	1
121.675	1
122.7133	1
123.1692	1
123.8	1
124.3	1
124.85	1
125.3	1
125.8	1
129.2	1
129.4	1
129.6	1
130	1
130.6	1
130.9	1
131.2667	1
132.3	1
133.113	1
133.7	1
134	1
135.1278	3
135.8	1
137.13	1
137.9	1
139	1
142.3	1
142.6	1
142.9	1
143.2	1
143.55	1
143.95	1
145.1378	3
146.1714	1
147.1811	9
148	1
149.2433	1
150.4	1
151.2545	1
153.6	1
153.9	1
154.2	1
156.7	1
157	1
157.4	1
157.7	1
158.2	1
159.1008	5
160	1
161.1589	18
162.0333	1
163.1204	2
165	1
165.3625	1
167.1	1
170	1
171.0222	1
171.3167	1
172.1	1
173.148	2
173.95	1
175.1496	5
175.9	1
176.1	1
177.0611	1
177.44	1
179	1
179.3	1
179.5	1
180.8	1
181.3	1
182.05	1
182.5	1
183.1	1
183.3	1
184.1	1
185.1675	1
186	1
187.1895	2
187.9	1
188.1	1
188.7	1
189.1133	1
189.4	1
189.9	1
190.3	1
190.8	1
191.2206	1
195.3	1
196.9	1
198.275	1
199.1948	6
200.1	1
200.5	1
201.178	2
201.9	1
202.2	1
203.1446	1
204.9	1
205.2	1
205.4	1
207.4	1
208.9	1
209.2	1
211.3	1
212.15	1
213.1241	3
214.2	1
215.2335	4
216	1
216.3	1
217	1
217.2857	1
223.4	1
223.9	1
225.1	1
225.3	1
225.8	1
226.1	1
226.3	1
227.2404	2
228.2	1
228.9	1
229.4	1
229.7	1
231	1
231.3	1
237.7	1
238.3	1
239.4	1
239.9	1
240.1	1
240.3	1
240.5333	1
240.925	1
241.3	1
241.8	1
242.9	1
243.3	1
244.3	1
245	1
245.8	1
250.9	1
251.65	1
252	1
252.5	1
252.8	1
253.15	1
253.4	1
253.6	1
255.3123	174
258.425	1
258.7	1
265.3	1
266.4	1
267.6	1
269.1	1
269.4	1
269.6	1
269.8	1
270	1
270.2	1
273.3225	999
274.8	1
275.1	1
275.4	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00186; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=255.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 218
37.7	1
38.3	1
39.05789	2
41.08667	60
43.09902	21
44	1
45.1	1
51.1766	2
53.1142	25
55.09365	264
56.18571	1
57.1069	3
58.7	1
59.2	1
59.4	1
61.05	1
61.5	1
61.8	1
62.1	1
62.5	1
62.7	1
62.9	1
63.4	1
65.09438	74
67.11231	486
69.1006	50
70.3	1
71.3	1
71.8	1
72.2	1
72.8	1
73.1	1
73.3	1
73.9	1
74.2	1
77.06377	439
79.05611	703
81.12553	472
83.07964	14
84.5	1
86.1	1
86.8	1
87.2	1
87.7	1
87.9	1
91.06491	999
93.12131	252
95.06003	123
96.2	1
96.6	1
96.9	1
97.1	1
99.5	1
99.7	1
99.9	1
100.1	1
100.5	1
103.0823	85
105.0552	639
107.0641	55
109.1049	8
110.5	1
111	1
111.8	1
112.2	1
112.5	1
112.775	1
113.025	1
113.6594	2
115.0815	165
117.1	172
119.0809	142
120.4	1
121.0986	7
122.5	1
123.04	1
123.325	1
123.6	1
124.5	1
124.7	1
124.9	1
126.0614	2
128.0997	201
129.1014	229
130.1214	90
131.1426	134
132.2463	7
133.1399	22
134.14	1
134.4	1
135.1471	2
137	1
137.4	1
138.15	1
139.0765	3
141.1552	95
142.0935	79
143.1011	115
145.1098	102
147.1256	9
147.9	1
148.2	1
148.9	1
149.15	1
149.5	1
150.45	1
150.7	1
151.34	1
151.9944	2
153.1149	16
155.1167	52
156.1351	26
157.1441	54
158.1869	7
159.1357	20
159.86	1
160.275	1
161.1311	4
162.2	1
162.5	1
163.15	1
163.6	1
164.1	1
164.3	1
165.1485	2
166.0366	2
167.1735	10
169.0752	32
171.1609	22
172.2177	2
173.1922	5
175	1
176.1	1
176.8	1
177.3	1
177.6	1
177.9	1
178.8	1
179.1	1
179.3	1
179.9	1
180.15	1
180.4	1
181.1356	4
183.2	14
184.1524	4
185.1903	17
186.1571	1
187.1	1
187.3	1
188.6	1
189	1
190.9	1
191.25	1
191.5	1
192.4	1
192.6	1
192.8	1
193.4	1
193.7	1
194.05	1
194.45	1
194.75	1
195.2381	1
195.75	1
196.14	1
197.272	5
198.1182	1
199.1669	6
200.1182	1
201.1	1
201.5	1
202	1
203.45	1
206.3	1
207.25	1
207.9	1
208.25	1
208.5	1
209.1	1
209.5	1
209.7	1
209.9	1
210.4	1
211.1793	4
212	1
212.2	1
212.8	1
213.2	1
214	1
214.2	1
214.6	1
221.3	1
222.2	1
222.6	1
223	1
223.3	1
224.19	1
225.2672	6
226.1619	4
226.9	1
227.2	1
227.55	1
227.8	1
228.9	1
237.6	1
238.4	1
239.225	1
239.7	1
239.9	1
241.7	1
242	1
251.7	1
253	1
253.3	1
254.2	1
255.1	1
255.45	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00187; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=255.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 216
38.45	1
39.0625	1
41.10768	29
41.925	1
43.1036	14
44.8	1
45.2	1
49.85	1
50.3	1
50.5	1
50.7	1
50.95714	1
53.07105	15
55.08243	253
56.23125	1
57.10278	5
57.8	1
58.5	1
58.7	1
59	1
61.3	1
61.9	1
62.65	1
63.1	1
63.3	1
63.5	1
65.09062	33
67.11825	552
69.11902	90
70.5	1
71.1	1
71.4	1
72.8	1
73.35	1
73.75	1
74.025	1
74.45	1
74.93333	1
77.06154	245
79.04406	740
81.10829	755
83.12372	51
84.3	1
84.6	1
85.1	1
85.4	1
85.9	1
86.25	1
86.6	1
86.9	1
87.675	1
88.1	1
91.06426	999
93.10724	512
95.06986	304
96.2	1
96.6	1
96.8	1
97.11667	2
97.525	1
98.4	1
99.2	1
99.8	1
100	1
101.1	1
101.3	1
102.1	1
103.0863	52
105.0482	984
107.0595	183
109.1242	48
110.1	1
110.75	1
111.2	1
111.5	1
111.9	1
112.6	1
112.8	1
115.0882	85
117.0922	256
119.0736	264
121.1126	35
122.2	1
123.08	3
124	1
124.2	1
124.5	1
124.85	1
125.15	1
125.525	1
128.1065	137
129.0824	242
131.1443	308
133.1332	85
135.1471	18
135.8	1
136.4	1
136.6	1
137.1	1
137.7	1
139.0259	2
139.5375	1
141.1474	48
142.1095	89
143.1039	224
145.1131	330
147.1549	59
147.8	1
148.24	1
149.1745	6
150.05	1
150.3	1
150.6	1
151.1	1
151.45	1
153.0068	5
155.0681	43
157.1504	138
158.196	22
159.1374	108
161.1353	41
162.2	1
162.6	1
162.8	1
163	1
163.3	1
163.6	1
163.8	1
164.8	1
165.2211	1
165.8	1
166.2667	1
167.134	6
169.1336	41
171.0963	97
173.1865	48
174.2333	1
174.6	1
175.3	1
176.1	1
176.9	1
177.1	1
177.4	1
177.85	1
178.15	1
178.4	1
178.7667	1
179.25	1
179.975	1
180.3	1
181.144	3
182.2842	5
183.1799	25
185.1763	77
186.2087	7
187.159	10
188.4	1
189.245	3
189.7	1
190.7	1
191.4	1
192.825	1
193.2	1
193.4	1
193.9	1
194.1	1
194.4	1
194.7	1
195.1607	2
196.41	1
197.1899	18
198.1887	7
199.2111	50
200.1275	5
201.0931	4
202	1
203.6	1
206.3	1
207.3	1
208.1	1
208.5	1
208.7	1
209.05	1
209.3	1
209.65	1
209.9	1
210.2	1
211.191	13
212.285	1
213.2724	8
214.1917	1
214.5583	1
219.8	1
220	1
221.05	1
221.9	1
222.85	1
223.4	1
224.15	1
224.45	1
225.2196	14
226.1301	10
227.25	4
236.2	1
236.9	1
237.7	1
238.6	1
239.2778	1
240.4111	1
252.3	1
252.5	1
252.8	1
253.2	1
254.1	1
255.2895	7
257.1	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00188; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=255.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 201
38.25	1
38.9	1
39.1	1
39.4	1
39.7	1
40.3	1
41.2	5
42	1
43.09312	13
49.9	1
50.2	1
50.575	1
51.2	1
51.4	1
51.65	1
52.1	1
52.87273	2
53.22667	2
53.8	1
54	1
55.0867	151
56.3875	1
57.13	10
57.6	1
57.9	1
58.15	1
58.7	1
58.9	1
59.2	1
62.3	1
62.6	1
62.825	1
63.15	1
63.6	1
63.9	1
65.11404	9
67.11618	475
69.10228	109
70.3	1
71.03333	1
71.9	1
73	1
74.3	1
74.6	1
74.9	1
75.1	1
77.07381	108
79.04988	630
81.10721	992
83.1109	158
84.4	1
84.6	1
84.9	1
85.35	1
85.6	1
86.6	1
86.9	1
87.3	1
88.13333	1
91.05534	745
93.10149	726
95.0654	589
96.1	1
97.2	2
98.8	1
100.2	1
100.4	1
100.8	1
101.1	1
101.5	1
105.0498	999
107.0529	406
109.0942	169
110.1	1
110.6	1
111.4	1
112.3	1
112.9	1
113.725	1
115.0406	34
117.0813	259
119.0786	398
121.1001	139
123.0783	31
123.8	1
124.1	1
124.5	1
124.95	1
125.9667	1
126.3	1
129.0864	187
131.1403	470
133.151	234
135.1384	99
136.3	1
137.3	1
138.4	1
138.9833	1
139.3	1
139.6	1
140.075	1
143.0907	280
145.1032	745
147.1531	316
149.1573	46
149.9	1
150.2	1
150.5	1
150.8	1
151	1
151.4	1
151.85	1
152.3	1
153.1067	2
154.0917	1
155.1	26
157.1506	223
159.145	424
161.156	261
162.1187	1
163.2138	5
163.5	1
164.1	1
164.9286	1
165.4	1
165.7	1
166.0667	1
167.1167	2
169.1475	23
171.1113	218
173.1967	297
174.1927	6
175.2055	30
176.4	1
176.8	1
177.2522	2
179.4	1
179.875	1
180.9	1
181.4	1
183.1349	23
185.1719	233
187.1746	103
189.21	33
190.85	1
192	1
192.5	1
192.8	1
193.2	1
194	1
194.4	1
195	1
196.0917	1
196.4	1
197.2067	24
199.2105	284
201.1699	40
201.9	1
202.2	1
206.65	1
206.95	1
208.3	1
208.6	1
209.1	1
209.5	1
209.8	1
211.1789	27
211.9	1
213.2421	78
214.2727	4
214.9	1
217.3	1
218.4	1
218.6	1
220.9	1
221.1	1
221.3	1
221.8	1
223.2556	1
223.8	1
224.1	1
224.3667	1
225.2214	19
226.1664	21
227.2624	31
228.3	1
236.1	1
236.6	1
237.1	1
238.3	1
238.5	1
239.325	1
240.2828	11
251	1
251.6	1
252.1	1
252.6	1
253.329	5
254	1
255.3267	196
256.2	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00189; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=255.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 208
38.8	1
39.3	1
40.4	1
40.77647	1
41.16364	1
42	1
43.11667	1
45.2	1
51	1
51.35	1
52.6	1
52.96667	1
53.5	1
53.7	1
53.9	1
55.07614	16
56.2	1
56.4	1
57.1	1
57.3625	1
57.6	1
59	1
64.1	1
65.07941	1
67.1168	88
69.15729	27
70.2	1
70.5	1
70.8	1
71.05	1
71.65	1
71.9	1
73.2	1
75	1
75.2	1
75.4	1
75.7	1
76	1
77.06111	9
79.04459	107
81.1009	359
83.11501	72
84.6	1
84.86667	1
85.2	1
86	1
87.3	1
87.6	1
88.1	1
89.3	1
91.0452	142
93.10238	186
95.07069	261
96.38334	1
97.091	8
99.6	1
100.55	1
101	1
101.84	1
103.0962	1
103.3	1
105.0407	289
107.0464	220
109.0903	105
110	1
110.9525	2
113.1	1
113.8	1
115.0061	3
117.0804	76
119.0761	133
121.0839	133
123.0844	44
125.075	1
125.3	1
125.7	1
125.9	1
126.35	1
126.8	1
127	1
127.3	1
127.5	1
128.2061	4
129.0674	35
131.1292	153
133.1441	143
135.1286	92
135.8833	1
137.1314	5
138.7	1
138.9	1
139.1	1
139.3	1
140	1
140.2	1
141.0813	1
143.0997	67
145.1062	424
147.1575	286
149.1412	59
150.2	1
151.2068	5
151.8	1
152	1
152.2	1
152.45	1
152.9	1
153.1	1
153.3	1
153.55	1
154.2	1
155.0707	2
157.1497	71
159.1431	370
161.139	317
163.1764	19
164.25	1
164.6	1
164.9	1
165.4	1
165.85	1
166.4	1
166.8	1
167.15	1
168.2	1
169.1293	3
171.0961	92
173.1903	315
175.1754	56
176	1
176.5	1
177.2392	10
178.1	1
178.3	1
178.7	1
178.95	1
179.4	1
180	1
180.3	1
181.1375	1
181.4	1
182	1
182.2167	1
183.2156	5
185.1592	191
187.1835	116
189.2249	71
190	1
192.3	1
192.95	1
193.2667	1
193.5	1
193.8	1
194	1
194.4	1
194.6	1
194.9	1
196.2	1
197.226	11
199.2042	322
201.183	85
202.0833	1
202.6	1
204	1
207.1	1
207.55	1
208	1
208.55	1
208.975	1
209.2167	1
209.5	1
209.7	1
210.2	1
211.1018	6
213.2296	93
215	1
220.9	1
221.2	1
221.5	1
221.9	1
222.35	1
222.8	1
223.1636	1
224.3	1
225.1394	4
226.2278	13
227.2543	38
236.7	1
237.18	1
238	1
238.3	1
238.6	1
238.825	1
239.2	1
239.5	1
240.2989	15
241	1
244.2	1
248.9	1
250.9	1
251.2	1
251.7	1
252.15	1
252.8	1
253.3289	7
255.3161	999
257	1
265.5	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00190; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=255.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 212
38.5	1
38.8	1
39	1
39.8	1
40.7	1
41	1
41.35	1
42.8	1
43.25	1
44.4	1
51.2	1
52.7	1
53.175	1
54.5	1
55.03044	1
55.6	1
56.5	1
56.7	1
59.1	1
64.3	1
65	1
65.6	1
66.04	1
67.05387	3
67.9	1
69.03962	1
70.75	1
71	1
71.3	1
75.3	1
76.1	1
76.4	1
76.8	1
77	1
77.37	1
77.88334	1
79.00812	4
81.08275	30
83.12039	5
84.3	1
85.2	1
86.8	1
87	1
87.8	1
88.2	1
88.4	1
89	1
91.06354	10
93.12309	10
95.04432	29
96	1
96.2	1
97.11827	2
99	1
99.3	1
99.5	1
100.2	1
101.1	1
101.65	1
102.05	1
102.4	1
105.0409	29
107.0448	18
109.0972	15
109.95	1
110.4	1
111.065	1
112.1	1
112.9	1
113.3	1
114.1	1
114.3	1
114.9625	1
115.2	1
117.0842	7
119.0767	10
121.1	17
123.0979	8
124.8625	1
125.2	1
126.6	1
126.85	1
127.2	1
128.2	1
129.0559	1
131.1381	15
133.1295	19
135.119	16
137.1472	4
138.2	1
138.4	1
139	1
139.3	1
139.5	1
140.35	1
140.7	1
140.9	1
141.4	1
141.65	1
142.2	1
143.0824	5
145.1032	50
147.1501	43
149.1454	12
150.2	1
151.1651	7
152.1	1
152.5	1
152.7	1
153	1
153.8	1
154.2	1
155	1
155.6	1
157.1669	3
159.1366	49
161.1314	63
163.1771	8
164.1	1
164.4	1
165	1
165.35	1
166.1	1
166.7	1
167	1
167.2	1
167.45	1
168.15	1
168.9	1
169.175	1
169.46	1
171.128	10
173.1961	51
174.0077	1
175.1821	15
177.2316	5
180.3	1
180.6	1
180.95	1
181.3	1
182.1	1
182.4	1
183.1	1
185.1711	28
187.167	17
189.2094	23
190.4	1
191.1	1
192	1
193.8	1
194.1	1
194.3	1
195.0125	1
195.3375	1
195.7	1
196.025	1
196.6	1
197.1958	1
199.2085	60
201.1898	41
202.8	1
203.9	1
207.8	1
208.25	1
208.8	1
209	1
209.26	1
209.7	1
210.1	1
211	1
211.2364	1
211.96	1
213.2253	18
214.28	1
216.6	1
219	1
219.2	1
219.8	1
222.05	1
222.3	1
223.24	1
223.9	1
224.2	1
224.65	1
225.0333	1
225.3	1
226.1898	1
227.2402	9
234.75	1
235.7	1
236.1	1
236.8	1
237	1
238.15	1
239.225	1
240.2823	1
241.2	1
241.7	1
247.9	1
248.3	1
249.5	1
249.7	1
250.8	1
251.25	1
251.9	1
252.4308	1
253.425	1
255.3182	999
257.2	1
257.4	1
257.6	1
271.8	1

NAME: Epiandrosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-CYFBJHQBSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00191; CAS 481-29-8; LIPIDBANK SST0205;
Comment: PrecursorMz=255.3, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 175
61.2	1
66.2	1
66.7	1
67.05	1
67.9	1
68.8	1
69.2	1
77.9	1
78.8	1
79.03333	1
79.7	1
80.1	1
81.09123	1
82.2	1
82.4	1
83.0625	1
83.3	1
84.9	1
85.2	1
90.1	1
91.108	1
91.85	1
92.4	1
93.1	1
93.6	1
93.9	1
95.07571	1
95.7	1
96.575	1
97	1
97.5	1
99.4	1
103.1	1
103.7	1
105.0544	2
105.9	1
106.1	1
107	1
107.95	1
108.4	1
109.0526	1
110.5	1
110.9	1
111.2	1
111.85	1
115.55	1
117.1105	1
118	1
119.2486	1
120.05	1
120.3	1
121.0548	1
122.2	1
123.0081	1
123.7	1
124.7	1
125.4	1
125.6	1
126.6	1
128.5	1
129.0222	1
129.7	1
130	1
131.168	1
131.7	1
132.3	1
133.1525	2
135.1139	1
137.1	1
138.9	1
140.4	1
140.8	1
141.9	1
143.09	1
144.02	1
145.0915	4
147.1705	4
148.05	1
149.1675	1
150.2	1
151.19	3
152	1
152.7	1
154.7	1
155.2	1
156.1	1
156.6	1
157.1926	1
159.1183	5
161.1269	7
161.9	1
162.2	1
163.1727	1
164	1
168.5	1
168.7	1
169.2	1
169.7	1
171.2	1
172.0667	1
172.3	1
173.1726	5
175.1113	2
177.2305	1
177.9	1
179.3	1
181	1
183.2	1
183.5	1
183.8	1
184.1	1
185.1702	3
187.1442	2
187.9	1
189.1605	3
189.9	1
191.2	1
193.3	1
194.75	1
195	1
195.25	1
197.2	1
197.475	1
198.2	1
199.1936	9
201.1821	7
204.9	1
208	1
209	1
209.3	1
210.4	1
211.2333	1
211.8	1
212	1
213.185	3
214	1
214.2	1
215	1
219.15	1
219.4	1
221.2	1
222.4	1
222.7	1
222.9	1
223.3	1
224.7	1
225.275	1
225.75	1
226.4	1
227.2143	2
236.7	1
237.4	1
238.1	1
239	1
239.4	1
239.7	1
240.1455	1
247	1
247.3	1
247.8	1
248	1
248.2	1
248.5	1
249.6	1
249.9	1
250.4	1
250.6	1
250.8	1
251.1	1
251.7333	1
252.1	1
255.3077	999
256.9	1
257.2	1
273.3	1

NAME: Genistein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00193; CAS 446-72-0;
Comment: PrecursorMz=271.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 198
36.4	1
37.25	1
37.825	1
39.05987	4
41.09127	12
43.06935	13
44.1	1
44.4	1
44.9	1
45.1	1
48.3	1
49.1	1
49.4	1
49.8	1
50.1	1
51.13796	3
53.11926	10
55.0664	23
56.325	1
56.6	1
56.9	1
57.27143	1
58.45	1
58.9	1
59.3	1
59.5	1
59.7	1
60.5	1
63.10479	16
65.09314	441
67.09002	103
69.05991	297
71.08099	4
71.9	1
72.3	1
72.5	1
72.7	1
72.9	1
73.25	1
73.8625	1
74.9966	7
77.07536	64
79.05067	39
81.07378	33
83.0393	16
85.02324	5
85.9	1
87.1	1
89.11251	61
91.06828	999
93.06811	30
95.03182	22
97.07971	28
98.1	1
98.4	1
98.725	1
99.3375	1
101.0683	9
103.0814	44
105.0169	26
107.0387	78
109.05	7
111.0279	9
115.078	296
116.1282	16
117.1145	21
119.0594	48
121.0453	59
123.0842	2
124.0882	4
125.0635	7
127.0661	57
128.0894	35
129.1075	13
131.1219	47
132.1491	2
133.1296	2
135.0641	16
137.0586	7
139.0691	23
141.1325	129
144.0867	29
145.0651	28
147.0827	14
149.064	17
150.1055	21
151.1177	27
153.0415	192
155.0558	36
157.1256	8
159.0726	12
161.1073	1
161.825	1
163.0615	11
164.2	1
165.0596	5
168.0827	40
169.0801	54
171.0376	9
172.0672	4
173.1137	4
174.09	1
175.07	1
175.9	1
176.1	1
176.3	1
176.8125	1
178.0941	1
179.1181	7
181.12	5
183.1154	4
184.0905	3
185.1	6
187.1022	7
188.0875	1
189.1579	1
189.6	1
190.04	1
191.1103	4
191.9	1
192.65	1
193.05	1
193.3	1
193.5	1
195.204	1
197.1408	41
198.0509	2
200.0956	15
201.9	1
203.1125	2
204.2	1
205.0308	1
205.6	1
205.9	1
207.2	1
208.2	1
209.1143	1
209.875	1
210.1333	1
210.4	1
211.1118	1
211.9	1
213.0867	14
215.1263	11
215.9367	1
216.3136	1
217	1
217.5	1
219.2	1
219.4	1
222.3	1
222.85	1
223.38	1
224.1288	1
225.101	3
226.1659	2
227.172	1
228.123	2
229.1	1
230.1	1
230.3	1
233.6	1
233.8	1
234	1
235.0231	1
236.3	1
236.9	1
237.6	1
238.75	1
239.5	1
239.8	1
240.05	1
240.4	1
241.1707	3
242.2053	3
243.1444	3
244.3	1
245.4	1
249.75	1
250.9	1
251.4	1
252.1143	1
253.1272	5
254.3	1
254.75	1
255.3	1
255.7	1
256	1
256.5	1
256.7	1
268.3	1
269.125	1
270	1
271.1465	1
272	1
284	1
285.5	1
298.2	1

NAME: Genistein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00194; CAS 446-72-0;
Comment: PrecursorMz=271.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 200
31.35	1
36.6	1
38.48333	1
39.05588	1
40.3	1
41.10773	3
43.05292	8
43.8	1
44	1
44.6	1
44.9	1
47.2	1
49.5	1
49.85	1
51.144	1
52	1
53.09779	4
55.08016	13
55.9	1
56.3	1
56.72857	1
57.23333	1
58.2	1
58.5	1
59.05	1
59.3	1
60.5	1
61	1
61.7	1
63.1012	5
65.09294	143
67.08942	86
69.04903	199
71.05753	4
72.2	1
72.6	1
72.8	1
73.3	1
73.7	1
73.9	1
74.33333	1
75.04051	1
75.89375	1
77.0503	24
79.03964	21
81.08498	31
83.06482	11
84.0375	1
85.04774	4
86.15	1
86.4	1
89.10248	52
91.06408	999
93.06682	22
95.03145	31
97.06758	24
98.125	1
98.5	1
98.7	1
98.9	1
101.0618	3
103.062	37
105.0398	31
107.0391	103
109.0544	21
111.0268	18
111.9	1
115.063	169
117.0908	33
119.0567	135
121.0233	100
123.0342	5
124.0397	3
125.0475	7
127.079	44
128.0906	32
129.1043	25
131.1145	87
133.0833	10
135.0521	38
137.0515	24
139.0954	10
141.1245	223
145.0425	90
147.1051	43
149.041	90
150.0831	27
153.035	529
155.0656	46
157.1145	15
159.0803	61
161.0494	3
163.0959	14
165.0366	32
166.23	1
169.0642	162
171.0567	11
173.1161	21
174.1286	4
175.0936	13
175.9556	1
177.0857	1
178.0889	5
179.1304	9
180.1822	1
181.141	8
183.0959	22
184.098	7
185.1121	14
187.0955	34
188.1786	1
188.9235	1
189.4	1
191.0711	16
191.9	1
192.15	1
192.4	1
192.8833	1
193.3	1
194	1
194.275	1
197.1282	157
200.0848	42
201.0604	17
203.1139	5
204.1	1
205.059	1
207.0973	2
207.9414	1
208.3192	1
209.1103	1
209.8	1
211.0394	7
213.0947	29
215.1029	139
217.1583	1
218.3	1
219.1	1
220.5	1
221	1
221.2	1
221.5	1
221.7	1
222.74	1
223.2769	1
225.1212	19
226.0916	7
227.1355	4
228.0769	9
229.1434	6
230	1
230.4	1
230.6	1
230.8	1
231	1
233.9	1
234.2	1
234.4	1
235.0589	1
235.7	1
236.2125	1
236.9	1
237.5	1
238	1
238.6	1
239	1
239.4	1
239.6	1
240.1625	1
241.1785	6
242.2042	13
243.1813	58
244.5	1
245	1
245.3	1
246.9	1
247.2	1
247.4	1
248.6	1
249.2	1
250.5	1
251.1867	1
253.1239	54
254.25	1
255	1
255.3667	1
255.6	1
256.075	1
259.5	1
261.2	1
264	1
266	1
267.5	1
267.9	1
269.0535	1
271.1184	60
272.55	1
274.8	1
279.3	1
284.3	1

NAME: Genistein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00195; CAS 446-72-0;
Comment: PrecursorMz=271.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 192
37.6	1
38.2	1
38.5	1
39.23333	1
40.3	1
41.10417	1
41.8	1
42.37143	1
43.05633	3
43.7	1
44.9	1
45.2	1
50.6	1
51.2	1
52	1
53.06444	1
53.91667	1
55.01736	4
55.7	1
56.8	1
57.5	1
59.1	1
60	1
60.7	1
61	1
61.94	1
62.4	1
63.0025	1
65.07876	21
67.09549	32
69.0516	80
70.2	1
71.04026	3
71.9	1
72.1	1
73	1
73.4	1
73.75	1
74.3	1
74.95	1
75.95	1
77.06607	8
77.8	1
78.19	1
79.03149	4
81.07433	12
81.98333	1
83.041	3
83.8	1
84	1
85.05833	2
86.3	1
86.5	1
86.9625	1
89.09154	24
91.05887	501
93.07357	11
95.00493	21
97.05496	13
98	1
98.5	1
98.95	1
99.7	1
100.2	1
100.4	1
101.1119	1
103.0554	16
105.0102	32
107.0344	59
109.0443	26
111.0232	39
112.4	1
113.1226	1
115.0661	41
117.085	34
119.0523	168
121.0216	88
122.9969	10
125.0287	7
127.0845	19
128.1095	22
129.0932	26
131.1104	103
133.0761	24
135.0381	40
137.0306	36
139.0932	4
141.1269	174
145.0298	211
147.0997	73
149.0433	285
153.0297	979
155.053	31
155.9385	1
157.1302	17
159.0759	160
161.1206	5
163.0762	12
165.0395	114
169.0692	243
171.054	6
173.0966	46
175.1096	31
176.3	1
177.1228	4
178.1141	10
179.0669	5
181.0735	13
183.0913	35
185.1009	22
187.0992	108
188	1
189.1579	1
191.0736	24
192	1
192.2	1
193.0545	1
197.122	264
200.0988	57
201.0939	46
203.0945	9
204.25	1
205.0159	2
206.15	1
207.0505	2
208.0818	1
209.1087	1
211.0753	15
213.0862	38
215.0982	621
217.1233	2
217.8	1
218.9	1
219.1	1
219.45	1
221.1	1
221.3	1
221.7	1
222.1	1
223.0917	1
225.1151	64
226.1137	17
227.1431	16
228.0793	18
229.1287	17
230.35	1
231.0625	1
231.3	1
233.9	1
235.0495	3
236.005	1
237.25	1
237.9	1
238.25	1
238.675	1
239.121	1
241.1472	8
243.1768	351
244.7	1
245	1
245.3	1
245.65	1
246.4	1
247.125	1
247.55	1
248.2	1
248.8	1
249.6	1
250	1
250.74	1
251.2	1
253.1179	225
255.025	1
256.3167	1
260.5	1
260.7	1
263.3	1
264.2	1
265.2	1
265.8	1
266	1
266.4	1
266.6	1
266.8	1
267.2	1
267.6	1
268.1778	1
268.5	1
269.1955	2
271.1229	999
273.1	1
284.325	1

NAME: Genistein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00196; CAS 446-72-0;
Comment: PrecursorMz=271.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 253
39.1	1
40.9	1
41.3	1
41.95	1
42.2	1
43.01667	1
44	1
45.5	1
50.3	1
50.8	1
51.2	1
51.95	1
52.3	1
52.8	1
53.2	1
53.8	1
54.97895	1
55.5	1
57	1
58.7	1
59.2	1
61.6	1
61.8	1
62.2	1
62.5	1
63.16667	1
64	1
64.5	1
65.12979	1
65.8	1
66.025	1
67.05608	1
67.8	1
69.01886	2
69.8	1
70.65	1
71	1
71.23333	1
73.3	1
73.8	1
74.4	1
75.2	1
75.4	1
75.85	1
76.1	1
76.3	1
77.11569	1
77.97143	1
78.35	1
79.4	1
79.7	1
80	1
81.03939	1
81.7	1
81.9	1
82.1	1
82.5	1
82.88334	1
83.25	1
84.2	1
85.2	1
85.7	1
85.9	1
86.1	1
86.65	1
87	1
87.35	1
87.6	1
89.09231	1
91.054	14
92	1
92.4	1
93.0931	1
94.04	1
94.97632	1
96.03333	1
97.048	1
98.5	1
99.1	1
100.3	1
100.65	1
101.3833	1
102	1
103.044	1
103.9	1
105.0188	1
107.02	2
107.78	1
109.0335	1
111.0157	4
111.8	1
112.7	1
113.1	1
113.3	1
113.6	1
113.9	1
115.1329	1
116.0375	1
117.0715	2
119.0479	14
121.0445	5
121.9833	1
123.0474	1
124.9708	1
127.0327	1
128.1472	1
129.0654	1
130	1
131.1247	6
133.0827	4
135.041	2
135.845	1
137.0722	2
139.1194	1
139.7909	1
141.115	7
142.1	1
145.0211	35
147.1095	6
149.0328	52
153.0301	133
155.0057	1
156.1	1
157.1449	1
159.0759	24
160.235	1
161.0415	1
161.7	1
161.95	1
163.0919	1
165.0283	17
166.2	1
167.0283	1
169.0759	20
169.9475	1
171.0818	1
173.1313	6
175.1096	3
175.95	1
177.0908	1
178.0621	1
179.1326	1
181.136	2
182	1
183.0986	3
185.0685	3
187.1044	17
187.9	1
188.15	1
188.8	1
189.0167	1
189.4	1
189.8	1
190.1	1
191.0927	1
192.1	1
192.7	1
192.9	1
193.32	1
193.7	1
193.95	1
194.4	1
197.1167	28
200.0906	5
201.0592	6
202.1632	1
203.0877	2
205.0522	1
207.1109	1
207.8	1
208.0875	1
208.5	1
209.094	1
210.179	1
211.0472	2
213.0975	4
215.0987	161
217.0458	1
218.3	1
218.75	1
219.3	1
220.9	1
221.7	1
222.4	1
222.6	1
225.1009	14
226.0756	2
227.1418	4
228.1014	2
229.0756	4
230.1	1
230.3	1
230.85	1
233.6	1
234.4	1
235.0683	1
236.13	1
236.8	1
237.05	1
237.3	1
237.5	1
238	1
238.3	1
238.5	1
239.0778	1
239.7	1
239.95	1
241.1414	1
243.1656	109
244.5	1
245.2	1
246	1
246.85	1
247.35	1
247.6	1
249.4	1
250	1
250.2	1
250.8	1
253.1049	58
254.9	1
255.3	1
256	1
256.3667	1
257.3	1
258	1
259.7	1
259.9	1
260.3	1
261	1
261.8	1
262.5	1
262.7	1
263.6	1
263.9	1
264.6	1
265.2	1
265.5	1
265.95	1
266.2	1
266.4333	1
266.9	1
267.2	1
268.2	1
271.1125	999
273.85	1
274.3	1
275	1
275.2	1
279.4	1
284	1
284.3	1
285.2	1

NAME: Genistein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00197; CAS 446-72-0;
Comment: PrecursorMz=271.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 254
43.2	1
45.3	1
53	1
55.3	1
57.3	1
64.7	1
65.1	1
65.4	1
67.1	1
67.4	1
67.9	1
68.1	1
68.3	1
68.6	1
69.2	1
71.2	1
71.4	1
75.4	1
76.1	1
76.4	1
76.8	1
78.95	1
81.2	1
82.85	1
86.9	1
88.8	1
89.1	1
89.75	1
90	1
90.375	1
90.89375	1
91.12778	1
91.4	1
91.95	1
92.8	1
93.2	1
94.1	1
94.8	1
95.15	1
96.9	1
97.3	1
97.5	1
97.9	1
102.5	1
102.8	1
104.6	1
104.9	1
105.4	1
106.5	1
106.9	1
107.2	1
107.4	1
108.1	1
108.9	1
109.1	1
109.5	1
110.6	1
111.1333	1
111.5	1
113.1	1
114.5	1
115	1
115.3	1
115.5	1
115.95	1
117.3	1
117.9	1
118.15	1
118.7	1
119.2	1
119.9	1
120.7	1
121	1
121.9	1
122.6	1
123.2	1
123.5	1
123.95	1
125.1	1
126.8	1
127.4	1
127.95	1
128.9	1
130.7	1
130.9667	1
131.8	1
132.4	1
132.85	1
133.2	1
133.9	1
134.7	1
134.9	1
135.3	1
135.6	1
136.7667	1
137.1	1
138.8	1
140.5	1
141.1445	1
142.6	1
143.4	1
143.85	1
144.9818	2
146.3	1
147.2667	1
147.6	1
147.8	1
148.1	1
149.0246	3
150.4	1
150.7	1
151.1	1
151.3	1
151.5	1
151.8	1
152.9994	7
154.65	1
155.3	1
156.4	1
157	1
157.3	1
158	1
158.2	1
159.0793	1
159.8	1
160.2	1
160.6	1
160.825	1
161.25	1
162.5	1
163.35	1
163.6	1
164.92	1
165.2654	1
166.9	1
167.4	1
167.7	1
168	1
168.3	1
169.0946	1
170.65	1
171.3	1
173.1	1
173.9	1
174.8	1
175.2154	1
176.65	1
177.2	1
177.4	1
177.8	1
178.3	1
179.2	1
179.5	1
180.35	1
181.4	1
181.7	1
182.8	1
183	1
183.275	1
184.1	1
184.3	1
184.98	1
185.45	1
185.7	1
187.1981	1
187.7	1
188.3	1
189.1	1
189.4	1
190.7	1
190.9	1
191.1	1
191.4	1
193.075	1
193.3	1
195.1	1
195.4	1
197.0939	2
197.9	1
198.5	1
199.45	1
200.14	1
200.4	1
200.9857	1
202.25	1
203.1429	1
204.3	1
207	1
208.4	1
209.2	1
210	1
210.3	1
210.9625	1
211.3	1
211.5	1
211.8	1
212.3	1
212.9	1
213.25	1
213.6	1
215.0854	18
217.1	1
220.8	1
221	1
221.25	1
221.6	1
223.7	1
223.9	1
224.15	1
224.4	1
225.0824	1
225.8	1
226.15	1
226.425	1
227.04	1
227.4667	1
227.9	1
228.2	1
228.4	1
228.9385	1
229.3313	1
230.8	1
231.1	1
234.8	1
235.2	1
237.2	1
238.35	1
238.955	1
239.325	1
240.2	1
241.175	1
241.6	1
243.1309	15
244	1
244.4	1
246.9	1
251.9	1
252.1	1
253.0684	6
254.25	1
255.85	1
256.1	1
256.7	1
262.6	1
264.5	1
266	1
266.775	1
267.4	1
267.7	1
268.1	1
268.3667	1
271.1053	999
273	1
273.25	1

NAME: Genistein; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00198; CAS 446-72-0;
Comment: PrecursorMz=271.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 85
74.8	1
82.9	1
88	1
90.6	1
90.8	1
104.3	1
105.9	1
106.5	1
116.9	1
125.5	1
130.1	1
133.3	1
135	1
143.1	1
144.8	1
145.2	1
149	1
149.2	1
149.7	1
152.5	1
153	1
153.4	1
155.4	1
157.1	1
158.9	1
160.6	1
161.3	1
164.8	1
173.4	1
176.9	1
177.3	1
178.9	1
179.3	1
180	1
182.9	1
183.3	1
185.35	1
186.7	1
187	1
193.2	1
193.5	1
196.4	1
196.8	1
197.05	1
198.9	1
199.3	1
200.1	1
200.95	1
202.8	1
203.6	1
206.8	1
207.2	1
210.8	1
211.2	1
212	1
212.5	1
215.0033	2
218.3	1
221.2	1
221.6	1
224.85	1
225.1	1
225.3	1
225.6	1
226.2	1
226.8	1
227.2	1
229.3	1
229.5	1
235.1	1
239.1545	1
241.3	1
243.0946	2
251.7	1
252.3	1
253.2607	1
254.3	1
256.2	1
257.5	1
268.4	1
268.8	1
271.1018	999
272.45	1
277.6	1
286.5	1

NAME: Progesterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 315.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(C(C)=O)C1
INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIKEY: InChIKey=RJKFOVLPORLFTN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C21H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00200; CAS 57-83-0;
Comment: PrecursorMz=315.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 318
31.3	1
37.4	1
38.6	1
38.8	1
39.05	1
39.31667	1
39.65	1
40	1
41.04952	17
43.0673	149
44.6	1
44.8	1
45.2	1
45.4	1
46.6	1
49.9	1
50.25	1
50.6	1
51.26	1
51.7	1
51.9	1
53.068	4
55.09494	57
56.6	1
57.26364	4
57.6	1
57.8	1
58.1	1
58.6	1
59.2	1
59.4	1
60.9	1
62.9	1
63.2	1
63.7	1
64	1
64.2	1
65.11034	10
67.13262	98
69.10216	92
71.08898	21
72	1
72.25	1
73.1	1
73.4	1
73.6	1
74.7	1
75.2	1
77.08434	52
79.05576	445
81.11148	364
83.1085	68
85.09487	6
86.05	1
86.3	1
86.8	1
87.15	1
88	1
88.5	1
89.7	1
91.06061	131
93.12881	81
93.93656	8
95.08516	117
97.1172	999
99.2	1
100.8	1
101.1	1
101.3	1
101.55	1
102.075	1
102.4	1
103.115	3
105.0802	97
107.0667	51
109.0866	685
110.3	1
110.9565	2
113.1	1
113.3	1
113.75	1
114.15	1
115.2038	2
117.1029	17
119.1	36
121.1639	22
121.76	1
123.0937	63
123.8	1
124.3	1
124.95	1
125.4	1
126.3	1
128.2145	11
129.0844	14
130.2323	5
131.1709	22
132.025	1
133.1133	10
133.8	1
135	2
135.3	1
136.25	1
136.9	1
137.28	1
138.6	1
139.05	1
139.5	1
139.8	1
141.1333	4
142.0477	5
143.0985	11
144.1583	5
145.1558	14
145.9	1
146.2	1
147.1477	4
148.2	2
149.1686	3
151.2	1
151.6	1
152	1
153.1625	1
154.1	1
154.475	1
155.0838	6
156.065	3
157.1355	5
158.1571	1
159.1296	4
159.8	1
160.175	1
161.1445	1
161.8	1
162	1
162.3	1
163.0167	1
165	1
165.3	2
166.1	1
166.3	1
166.6	1
167.1031	3
168.3118	1
169.21	2
170.2286	1
171.14	4
171.8	1
172.35	1
172.7	1
173.2867	2
174.26	1
175.3	1
175.8	1
176.3	1
177.1	1
178	1
178.55	1
179.1083	1
180.1778	1
180.525	1
181.2348	2
181.8	1
182.1	1
182.4667	1
182.9	1
183.1667	1
184.2	1
185.0417	1
186	1
186.4	1
187	1
187.4	1
187.6	1
187.9	1
188.15	1
188.4	1
189.2	1
191.2	1
191.5	1
192.3	1
192.55	1
193.2	1
193.7	1
193.9	1
194.7	1
195.2	1
195.9	1
196.3	1
197.1	1
198	1
198.2	1
198.4	1
198.6	1
199.3	1
200.2667	1
200.8	1
201.4	1
202	1
202.2	1
202.4167	1
203.4	1
204.7	1
205	1
205.3	1
205.8	1
206.1	1
206.85	1
207.2	1
207.5	1
207.9	1
208.1	1
208.4	1
208.85	1
209.1	1
209.75	1
210.1	1
210.4	1
210.9	1
211.2	1
211.7	1
211.9	1
212.4	1
212.9	1
213.1	1
213.4	1
214.1	1
215	1
215.3429	1
215.8	1
216.1	1
216.4	1
216.8	1
217.35	1
218.7	1
219	1
219.3	1
220.4	1
220.75	1
221.1	1
221.45	1
223.1667	1
224	1
224.2	1
225	1
225.6	1
225.85	1
226.1	1
226.3714	1
227.275	1
227.5	1
228.2	1
229.05	1
229.6	1
230.2	1
230.6	1
230.9	1
231.2	1
231.4	1
235.15	1
235.4	1
236.05	1
236.4	1
237.2	1
237.5	1
237.9	1
238.2	1
238.6	1
238.8	1
239.05	1
239.45	1
239.9	1
241.2	1
241.95	1
242.2	1
242.4	1
242.6	1
243	1
243.2	1
243.4	1
244.15	1
249	1
249.2	1
251	1
252.4	1
253	1
253.6	1
254.4	1
254.9833	1
255.45	1
255.8	1
256.2	1
257.3	1
258	1
258.3	1
259.4	1
260.6	1
262.5	1
263.5	1
266.8	1
267.4	1
269.3	1
270.2	1
270.9	1
271.1	1
271.5	1
272.7	1
281.1	1
281.3	1
282.9	1
283.2	1
283.4	1
283.6	1
284.55	1
287	1
297.4	1
299	1
300.7	1

NAME: Progesterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 315.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(C(C)=O)C1
INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIKEY: InChIKey=RJKFOVLPORLFTN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C21H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00201; CAS 57-83-0;
Comment: PrecursorMz=315.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 345
38.5	1
38.9	1
39.3	1
39.7	1
39.9	1
40.4	1
41.05873	3
43.06622	63
43.9	1
44.2	1
45.17143	1
45.6	1
45.8	1
50.1	1
50.9	1
51.3	1
51.5	1
51.7	1
52.3	1
52.5	1
53.11667	2
53.9	1
55.06961	15
56	1
56.225	1
56.5	1
57.08518	2
59.02222	1
59.7	1
60	1
63.7	1
64.3	1
64.92069	1
65.4	1
65.9	1
67.08754	41
69.086	28
71.07192	10
71.9	1
72.2	1
72.6	1
72.975	1
73.4	1
75.2	1
75.675	1
77.10203	12
79.05546	140
81.12444	159
83.08864	51
85.07119	10
85.8	1
86.3	1
86.65	1
87.3	1
87.7	1
88	1
88.5	1
89.99375	1
91.06127	56
93.11138	55
95.10814	87
97.09919	873
98.8375	1
99.15	1
99.4	1
102.9	1
103.2679	1
105.0652	64
107.0885	49
109.0765	999
111.0464	3
112.1	1
112.7	1
113	1
113.4	1
113.7	1
114.1	1
115.1569	2
117.0612	15
119.0703	39
121.1203	23
123.0533	86
124.45	1
124.7	1
125	1
125.24	1
126.4	1
126.7	1
127	1
128.1262	3
129.1682	5
131.1384	23
133.1458	15
134.0167	1
135.1292	7
136.1	1
137.1581	3
138.1	1
138.3	1
138.9	1
139.3	1
139.5	1
139.8	1
140.2	1
140.7	1
141.0429	1
143.1255	13
145.0813	26
147.1355	15
148.0923	1
149.1817	7
149.8	1
150	1
150.4	1
150.9	1
151.28	1
152.15	1
152.5286	1
152.9	1
153.1818	1
153.9556	1
155.1046	4
156.1553	3
157.1762	8
159.1398	14
160.0444	1
161.1086	7
161.9	1
162.1	1
162.4	1
163.1308	7
164.05	1
165.1	1
165.3	1
165.96	1
166.325	1
167.1078	2
168.105	2
169.1427	6
170.008	1
171.1399	6
172.1556	1
173.1947	9
173.8	1
174.0167	1
174.4	1
175.1348	2
176.1714	1
177.2111	2
178.1	1
178.5	1
179.2	1
180.1	1
180.6667	1
181.168	2
181.9833	1
182.3727	1
183.2119	4
184.2615	1
185.2536	5
185.825	1
186.2	1
187.1098	3
188.4	1
188.85	1
189.2818	1
190	1
190.4	1
190.7	1
191.175	1
191.5	1
191.8	1
192	1
192.3	1
192.75	1
193	1
193.2571	1
193.7	1
194.1111	1
194.57	1
195.1667	2
195.91	1
196.23	1
196.6	1
197.1417	2
197.5	1
198.4	1
198.6	1
199.3246	2
199.9	1
201.0731	1
202.0714	1
203.37	1
203.7	1
205.4	1
205.8	1
206	1
206.925	1
207.3222	1
207.975	1
208.4	1
209	1
209.3143	1
210	1
210.4	1
210.8	1
211.255	2
211.9167	1
212.2	1
212.4	1
213.3657	1
214.1	1
215.2423	2
215.9	1
216.2	1
217.1	1
219.15	1
219.4	1
220	1
220.5	1
220.8	1
221	1
222.12	1
222.6	1
223.26	1
223.9	1
224.175	1
224.5	1
225.0583	1
225.44	1
225.9	1
226.7	1
227.2484	1
227.8786	1
228.8	1
229.3714	1
229.9	1
230.2	1
230.5	1
231.2	1
231.4	1
233	1
233.4	1
234.35	1
235.225	1
236	1
236.55	1
237.2333	1
237.9	1
238.2667	1
239.3357	1
240.125	1
240.7	1
241.3667	1
242.3	1
242.575	1
242.8	1
243.075	1
243.3	1
243.8	1
244	1
244.325	1
244.6	1
244.95	1
245.425	1
248.2	1
249.3	1
249.7	1
250.2	1
250.6	1
251	1
252.2	1
252.5	1
252.8	1
253.1	1
253.5222	1
254.2	1
255.4	1
255.85	1
256.2	1
257.0778	1
257.5	1
258	1
258.8	1
259.1	1
259.4	1
259.6	1
262.5	1
263.2	1
264.1	1
264.3	1
265.1	1
265.3	1
266.9	1
267.4	1
267.9	1
268.1	1
268.35	1
268.6	1
268.9	1
269.1	1
269.325	1
269.6	1
269.9	1
271.05	1
271.5	1
271.7	1
272.4	1
273.1	1
273.3	1
273.5	1
273.8	1
276.2	1
276.9	1
278.5	1
279	1
279.375	1
281.4	1
281.6	1
281.9	1
282.3	1
282.5	1
282.8	1
283	1
283.3	1
284.8	1
285.2	1
285.4	1
285.7	1
286.45	1
287	1
287.5	1
296.4	1
297	1
297.5167	1
299.1	1
299.8	1
300.2	1
300.5	1
313.7	1
314.1	1
314.4	1
314.6	1
315.3	1
315.5	1

NAME: Progesterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 315.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(C(C)=O)C1
INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIKEY: InChIKey=RJKFOVLPORLFTN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C21H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00202; CAS 57-83-0;
Comment: PrecursorMz=315.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 297
38.2	1
39	1
40.5	1
41.11364	1
43.05221	39
44.6	1
44.95	1
45.4	1
50.3	1
50.7	1
51	1
53.14286	1
53.7	1
53.95	1
55.08636	4
55.95	1
56.425	1
57.2	1
57.9	1
58.4	1
58.84	1
59.5	1
59.9	1
63.3	1
64.3	1
64.9875	1
65.3	1
67.10287	11
67.9	1
68.1	1
69.1099	13
69.8	1
71.11114	12
72.15	1
72.7	1
73.2	1
74.5	1
75.2	1
75.925	1
76.3	1
77.10169	4
79.06475	51
81.10707	66
83.07602	44
85.03746	19
86.7	1
87.16667	1
88.8	1
89.1	1
89.3	1
91.04947	19
93.07649	38
95.09909	66
97.09724	999
98.10333	1
99.13333	1
101.35	1
101.7	1
102.3	1
103.0125	1
104.1692	1
105.0738	35
105.7	1
107.0796	40
109.0735	969
111.0685	5
111.7	1
111.9	1
112.2	1
112.6	1
113.2444	1
113.9	1
114.3	1
114.875	1
115.25	1
117.1148	7
119.0975	33
121.0941	35
121.8575	1
123.0633	96
124.2833	1
125.3625	1
126.4	1
126.7	1
126.9	1
127.25	1
127.8	1
128.9	1
129.1567	2
131.1254	20
133.1423	25
135.1263	12
136.3	1
137.1506	13
138.1	1
138.9833	1
139.3	1
139.8	1
141.2667	1
143.0807	9
145.1039	31
147.1581	28
149.1113	16
150.2625	1
151.225	1
152.05	1
152.6	1
153	1
153.375	1
153.8	1
154.2375	1
155.1267	2
156.0636	1
157.1421	14
159.1378	34
161.1483	16
162.3706	1
163.1499	15
163.9	1
165.1333	1
165.6	1
166.25	1
167.1143	1
168.2211	1
169.1286	3
171.1134	19
173.1548	15
175.1812	11
176.1	1
176.33	1
177.2028	12
178.2	1
179.1943	1
179.8	1
180	1
181.1048	1
182.1104	1
183.118	7
184.1111	1
185.1921	8
186.0467	1
187.1557	11
188.2	1
189.229	9
189.8	1
190.1	1
191.2273	4
192.3	1
192.525	1
192.9375	1
193.3333	1
194.1846	1
195.1913	3
196.09	1
196.5	1
197.2104	6
199.2491	8
200.3	1
201.1804	7
202.25	1
203.1862	2
203.9	1
204.1	1
204.4	1
204.8	1
205.2783	1
205.6	1
206.5	1
207.3	1
207.8555	1
209.1712	4
210.3667	1
211.172	4
212.1667	1
212.4	1
213.2778	10
215.1911	8
216.46	1
217.1	1
217.3	1
218.3	1
218.7	1
218.9375	1
219.3222	1
220.6	1
221	1
221.4	1
222	1
223.1633	3
223.9	1
224.2353	1
225.2857	1
225.9	1
227.2799	6
227.9	1
228.2	1
228.9125	1
229.2342	1
230	1
230.2375	1
231.2346	2
232.4	1
232.97	1
233.2833	1
233.9	1
234.4	1
235.31	1
236.2556	1
237.2614	2
238	1
238.2	1
239.2972	10
240.3	1
241.184	3
242.1	1
242.325	1
242.6	1
242.8	1
243.4222	1
243.725	1
244	1
244.3	1
245.3481	1
246.9	1
247.3	1
247.6	1
247.8	1
249.2	1
250.06	1
250.5	1
251.0786	1
252.4	1
253.2614	3
254.3125	1
255.312	11
256.1833	1
257.2261	2
258.275	1
258.725	1
259.24	1
261.1	1
261.3	1
262.2	1
262.5	1
263.4	1
264.38	1
264.8	1
265.2	1
266.9	1
267.2	1
267.5	1
267.9	1
268.15	1
268.45	1
269	1
269.2072	1
269.75	1
270.2	1
271.2636	1
271.9	1
272.19	1
273.3217	2
277.45	1
277.8	1
278.2	1
279.2972	5
281	1
281.3	1
281.8	1
282.125	1
282.4	1
282.6	1
283.25	1
283.9	1
284.4	1
284.9	1
285.4	1
285.6	1
285.95	1
286.3	1
286.6	1
286.8333	1
287.4	1
295	1
295.2	1
296.1	1
297.2917	10
299	1
299.7	1
300	1
300.2833	1
300.575	1
313.2	1
313.4	1
314.15	1
315.2635	8
316.1	1

NAME: Progesterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 315.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(C(C)=O)C1
INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIKEY: InChIKey=RJKFOVLPORLFTN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C21H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00203; CAS 57-83-0;
Comment: PrecursorMz=315.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 289
39	1
40.7	1
41	1
41.8	1
43.06956	9
43.8	1
44.5	1
44.7	1
45.1	1
45.4	1
52.3	1
52.925	1
53.5	1
54	1
54.3	1
54.6	1
55.00909	1
56.5	1
56.7	1
56.9	1
57.1	1
57.45	1
59.2	1
59.5	1
62.4	1
64.2	1
65.1	1
65.4	1
66.2	1
66.4	1
67.05556	2
68.2	1
69.12778	3
69.92857	1
70.2	1
71.16944	2
71.8	1
72.1	1
73.05	1
76.54	1
76.875	1
77.2129	1
77.65	1
78	1
79.01031	12
80.0125	1
81.09138	21
83.07748	31
85.08086	27
86.1	1
87.2	1
88.6	1
89	1
89.6	1
89.85	1
90.1	1
91.02195	3
93.15484	10
95.10596	34
97.09771	999
99.12625	3
100.8	1
101.15	1
101.4	1
102.9	1
103.2	1
103.9	1
105.0633	12
105.7	1
107.0656	26
109.0753	942
111.0027	4
111.675	1
113.1207	2
113.95	1
114.2	1
114.4	1
114.9667	1
115.6	1
116.1	1
117.035	1
117.3929	1
117.8	1
119.0779	20
119.8688	1
121.0992	42
123.0536	88
124.4	1
125	1
126	1
126.3	1
126.7833	1
127.2714	1
127.85	1
128.1	1
128.3	1
128.5	1
129.1314	2
131.1491	15
133.1544	23
135.1371	18
137.1325	19
137.9167	1
138.25	1
139.0728	3
140.9	1
141.2	1
141.4	1
142.1	1
143.1162	7
145.1258	25
147.1646	27
149.1016	16
149.8	1
150.2	1
151.15	4
151.9	1
152.15	1
152.95	1
153.3	1
153.8	1
155.0197	2
157.1521	17
158.065	1
159.1281	35
161.1539	20
163.1635	25
164.15	1
164.4	1
165.1136	4
166.7	1
166.9	1
167.1125	1
167.4	1
167.8	1
168.0333	1
168.3	1
169.1333	2
169.9	1
170.1	1
171.0884	17
172	1
173.1734	27
175.1075	17
176.2333	1
177.2135	25
178.2	1
179.186	2
180.3	1
181.1333	1
183.19	9
184.2417	1
185.148	11
187.1596	19
189.1942	24
190.26	1
191.1364	9
192.1	1
193.0714	1
195.188	3
196.2273	1
197.1893	10
198.07	1
199.2179	12
201.144	26
203.1796	5
204.05	1
204.3	1
205.2011	3
206.2	1
206.4	1
207.2041	2
208.1	1
209.2039	7
210.0714	1
210.4	1
211.2292	7
212.25	1
213.222	23
215.1952	34
216.5	1
217.2543	3
218	1
218.2	1
219.2598	3
220	1
220.4	1
221.0667	1
221.4	1
223.2254	12
225.2025	4
226.35	1
227.2304	17
228.04	1
228.3	1
229.2316	11
230.3	1
231.1565	6
232.05	1
233.2435	6
234.1	1
234.8	1
235.3	1
235.5	1
236	1
236.46	1
237.2779	4
239.2667	32
241.2516	14
242.3333	1
242.7	1
243.31	1
243.85	1
244.15	1
245.2965	10
246.9	1
247.3	1
247.5	1
247.7	1
251.1864	4
252.025	1
252.4	1
253.2744	11
255.3181	41
257.3205	9
258.25	1
259.35	1
260.7	1
261.7	1
263.3	1
264.3067	1
265.5	1
265.7	1
266.8	1
267.4	1
267.6	1
268.2	1
269.2437	5
270.15	1
270.45	1
271.3342	4
273.3407	13
274.1	1
275.5	1
276.5	1
276.9	1
277.3	1
277.5	1
277.95	1
278.4625	1
279.3259	30
280.25	1
282.1	1
282.325	1
283.2696	1
284.1	1
284.3	1
284.5	1
284.7	1
285.1	1
285.5	1
286.05	1
286.3	1
287.1308	1
287.7286	1
289	1
293.3	1
295.1	1
295.3	1
295.6	1
297.287	79
298.3	1
298.95	1
299.5	1
299.7	1
300.2667	1
300.6	1
305.6	1
308.7	1
309.2	1
311.9	1
312.7	1
312.9	1
313.525	1
313.9	1
315.2879	257
316.3	1
316.7	1
317	1

NAME: Progesterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 315.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(C(C)=O)C1
INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIKEY: InChIKey=RJKFOVLPORLFTN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C21H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00204; CAS 57-83-0;
Comment: PrecursorMz=315.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 302
41	1
41.5	1
42.1	1
43.04839	1
52.9	1
53.2	1
53.4	1
54.6	1
55.075	1
55.3	1
56.9	1
57.25	1
58.3	1
65.2	1
65.5	1
65.8	1
66	1
66.3	1
66.5	1
67.13571	1
67.9	1
68.7	1
69.2	1
69.6	1
70.92727	1
71.9	1
76.5	1
76.95	1
77.4	1
78.25	1
79.15454	1
79.6	1
79.9	1
80.3	1
81.14255	2
83.06748	5
84.1	1
85.10122	6
85.95	1
87	1
90.875	1
91.17143	1
91.9	1
92.2	1
92.6	1
93.05802	2
93.95	1
97.08676	253
98.6	1
99	1
99.45	1
99.8	1
100.1	1
100.95	1
102.8	1
103.7	1
103.9	1
104.2	1
104.8	1
105.1214	1
106	1
109.0735	181
110.9812	1
111.2227	1
112.3667	1
113.0943	1
115.2	1
115.6	1
115.9	1
116.675	1
117.0429	1
117.4	1
117.8	1
119.0574	3
119.9	1
121.0934	7
123.0619	14
123.7	1
123.9	1
124.3	1
124.5	1
125	1
125.3	1
126.2	1
127.1	1
127.3	1
127.5	1
128	1
128.3	1
128.55	1
128.9	1
129.8	1
130	1
131.1467	2
132.1778	1
133.1159	2
134	1
135.1205	3
135.8667	1
136.1	1
137.1436	3
138	1
138.2	1
138.4	1
139.1225	1
139.8	1
141.1	1
141.4	1
142	1
142.3	1
143.1242	1
143.9	1
145.1094	4
147.0969	6
147.9667	1
148.375	1
149.1475	3
149.8	1
150.05	1
151.0783	2
152.2	1
152.9	1
153.28	1
153.9	1
154.3	1
154.55	1
155.1	1
155.75	1
156.4	1
157.1397	2
158.15	1
159.1282	8
161.1093	4
161.8	1
162.025	1
162.3	1
163.1299	5
164.05	1
164.4	1
165.075	1
166.7	1
167	1
167.2667	1
167.6	1
168.1	1
169.015	1
169.4417	1
169.725	1
170.1	1
171.1365	4
172.3	1
173.1571	7
174	1
174.2	1
175.1386	5
176	1
177.1757	7
178.1	1
179.2	1
179.9	1
180.6	1
180.8	1
181.2545	1
181.8	1
182.1	1
182.4	1
183.1918	3
184	1
185.1748	4
185.9	1
187.169	6
188	1
189.2049	9
190.3	1
191.1543	3
193.1444	1
194	1
194.25	1
194.7	1
195.0792	1
196	1
196.45	1
197.2022	2
198.1	1
199.1725	4
200.1	1
200.3875	1
201.1677	9
202.3	1
203.1353	3
204.1	1
204.3	1
205.2575	2
206.2	1
207.1774	1
207.8	1
209.0809	2
210	1
210.4333	1
211.1379	2
212.4	1
213.1886	8
215.2051	19
216	1
216.35	1
217.231	1
219.2427	4
220.4	1
220.7	1
221	1
221.45	1
222	1
222.425	1
223.1962	3
224.5	1
225.3078	1
226	1
226.6	1
227.2492	9
228.1667	1
229.2072	6
231.1635	2
232.1	1
233.2368	7
234.1	1
234.5	1
235	1
235.45	1
236.2	1
236.5	1
237.3182	2
239.2702	10
240.025	1
240.3	1
241.2592	7
242.1	1
242.7	1
243.1438	1
243.85	1
245.2937	5
246.9	1
247.4	1
249	1
249.25	1
249.85	1
251.1636	2
252	1
253.2711	7
254.1833	1
255.3135	21
257.2656	4
258.3	1
258.6	1
259.15	1
259.46	1
259.8	1
263.6	1
264	1
264.4	1
264.6	1
265.45	1
266.2	1
266.9	1
267.275	1
268.1	1
268.3	1
269.3116	2
270.3	1
271.3091	2
272.18	1
273.3311	11
276.6	1
277.5	1
278.1833	1
279.2835	25
280.35	1
282.1	1
282.3	1
282.85	1
283.2	1
283.6	1
284.8	1
285.125	1
286.5	1
287.1917	1
291.6	1
295	1
295.475	1
297.2761	72
298.5	1
299.4	1
300.3	1
310.1	1
310.55	1
311.15	1
311.4	1
311.75	1
312.2	1
312.75	1
315.2824	999
317.15	1
317.55	1

NAME: Progesterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 315.4
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(C(C)=O)C1
INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIKEY: InChIKey=RJKFOVLPORLFTN-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C21H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00205; CAS 57-83-0;
Comment: PrecursorMz=315.4, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 271
57.2	1
69.1	1
79.1	1
79.5	1
80.7	1
81.3	1
82.6	1
82.9	1
83.3	1
84	1
84.6	1
84.9	1
90.8	1
91.4	1
93.1	1
93.3	1
94.8	1
95.18333	1
95.6	1
97.09003	9
97.85	1
98.2	1
98.5	1
99.1	1
105.1	1
105.5	1
106.8667	1
109.0877	5
109.7	1
111.15	1
111.4	1
113.15	1
115	1
119.225	1
119.6	1
120.8	1
121.8	1
122.35	1
123.1214	1
123.9	1
124.8	1
125.3	1
126.8	1
128.4	1
128.6	1
129.1	1
129.3	1
130	1
130.8	1
131.075	1
131.35	1
132.7	1
132.9	1
133.225	1
134.8333	1
135.1333	1
136.7	1
136.9	1
137.15	1
138.95	1
139.2	1
143	1
144.4	1
145.0467	1
146.1	1
146.4	1
147.2727	1
148.3	1
148.5	1
148.7	1
149.025	1
149.6	1
150.7	1
151.3	1
151.5	1
153.3	1
155	1
155.2	1
155.7	1
156.25	1
157.2125	1
158.2	1
158.5	1
158.9714	1
159.2714	1
159.7	1
160.2	1
160.4	1
160.9	1
161.25	1
161.8	1
162.3	1
163.1714	1
164.2	1
165.1	1
166.9	1
167.2	1
169.25	1
170.25	1
170.919	1
172.5	1
173.2437	1
173.8	1
174.25	1
174.55	1
174.88	1
175.34	1
176.1	1
176.5	1
177.2286	1
178.2	1
179.1	1
179.5	1
180.6	1
181.05	1
182	1
183.1	1
184.25	1
184.6	1
185.2429	1
185.8	1
187.208	1
188.2	1
189.064	1
189.415	1
189.9	1
190.5	1
190.9125	1
191.2375	1
191.6	1
193	1
193.4	1
194.8	1
195.4	1
197.2875	1
199.1846	1
199.5	1
200.3	1
201.1637	1
202.6	1
202.975	1
203.3143	1
205.2	1
206	1
207.3	1
208	1
208.65	1
209.15	1
209.6	1
210.3	1
210.6	1
210.8	1
211.12	1
211.8	1
212	1
213.2509	1
213.7	1
215.1604	2
216.2	1
217	1
217.3833	1
217.65	1
218.15	1
219.1605	1
220.7	1
221	1
221.5	1
222.1	1
222.35	1
223.1677	1
223.8	1
224.1	1
224.7	1
225.1846	1
227.2333	1
227.8	1
228.1	1
228.3	1
229.22	1
230.4	1
231.21	1
231.9	1
232.6	1
233.1565	1
234.8	1
235.3	1
237.3	1
237.9	1
238.4	1
238.7	1
239.2745	1
240.4	1
241.2444	2
242.9	1
243.3	1
243.6	1
244.2	1
244.4	1
245.1571	1
246.1	1
250.3	1
250.5	1
250.975	1
251.475	1
253.2636	1
254.4	1
255.2581	3
256.2	1
256.5	1
257.2733	1
258.8	1
259.2	1
259.6	1
264.3	1
265.3	1
267.1	1
267.5	1
267.8	1
268	1
269.2	1
270.2	1
270.5	1
270.7	1
271.1931	1
272	1
272.3	1
272.5	1
273.3303	2
274.3	1
277	1
277.2	1
277.8	1
278.3	1
278.6	1
279.2675	4
282	1
282.3	1
282.8	1
283.0714	1
283.45	1
283.9	1
284.1	1
285.2	1
286.8	1
287.3	1
287.6	1
293	1
295.2	1
295.5	1
295.7	1
297.2751	17
298.1	1
298.3	1
299.8	1
300.65	1
305.7	1
306.4	1
309.5	1
310.3	1
310.55	1
311	1
311.3	1
311.7	1
312	1
312.2	1
313.2167	1
315.2843	999
316.65	1
317.2	1
317.4	1
319	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 291.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00207; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=291.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 343
40.2	7
40.6	7
40.8	7
41.05	14
41.3	29
41.8	7
42.2	14
42.9	123
44.5	7
45.15	14
53.1	29
53.6	7
54.6	29
55.19	145
56.15	29
56.95	14
57.3	29
57.7	7
58.8	14
59.1	14
59.3	14
61.5	7
62.5	7
64	7
64.5	7
64.8	7
65	22
65.4	14
65.8	7
66.42222	65
67.12759	420
68.05	29
68.3	22
68.9	36
69.85	29
70.1	14
70.4	7
71.03889	130
72.9	7
73.2	7
75.5	7
75.7	7
76	7
77.05952	304
78.075	29
79.13556	652
79.8	29
80.38334	43
81.125	405
81.8	14
82.55	14
82.9	22
83.35	29
84	7
84.2	7
85.3	14
88.7	7
89.4	14
89.8	36
91.04928	999
91.9	29
92.28333	87
93.15789	275
93.4	116
93.8	7
94	14
95.1	145
96.5	7
96.7	14
97.175	29
98.45	14
100.6	7
101	14
101.3	7
101.5	7
101.9	7
102.3	7
102.9429	101
103.4	22
103.9	29
105.0756	652
105.8	7
106.05	29
106.4	7
106.9	58
107.25	87
107.7	7
108	7
108.2	7
108.9	36
109.3	7
109.5	7
109.9	7
110.1	7
111.2	14
113.6	7
114	7
114.6	22
114.9	43
115.2636	159
116.1	29
116.5	29
117.0286	203
117.9	22
118.2	22
119.1118	246
120.2	7
120.4	7
120.7	14
121	22
121.3	36
123	7
123.35	14
124.6	7
125.1	7
126	7
126.4	7
127	14
127.3	14
127.6375	58
128.2462	94
129.1	80
129.3	36
129.7	7
130.1	65
130.5	7
130.7	7
131.2437	116
132.2	14
132.8	7
133.1	14
134.9	14
135.15	29
138.85	14
140.1	14
140.4	7
140.65	14
141	7
141.5	7
142.1	43
143.1375	58
143.925	29
144.2	36
144.8818	80
145.95	29
146.4	7
146.8	7
147.125	29
148.1	7
148.5	7
149.1	14
149.3	14
150.2	7
150.7	14
151.04	36
152.1	22
152.3	7
152.5	7
152.75	14
153	14
153.2	7
153.4	7
154.05	14
154.3	7
154.9	22
155.1	22
156.3	14
156.8	7
157.3	58
157.9	7
158.15	14
158.4	7
159	36
159.3	43
159.5	7
160.9	7
161.1	7
161.3	7
161.5	7
162.3	14
163.0461	94
163.6667	43
164.2	58
164.55	14
164.98	72
165.4	43
165.8	7
166.4	22
166.95	14
167.5	7
168.1	7
168.4	7
168.8	14
169.55	14
170.1	7
170.4	7
170.7	7
170.9	22
171.4	14
171.8	14
172.35	14
172.85	29
173.2	7
173.7	14
174	7
174.4	14
174.7	22
175.1222	65
176.1267	109
176.85	14
177.1	51
177.6	22
178.2	101
178.8	14
179.2286	51
180.4	7
182.15	14
182.7	7
183	7
183.5	7
184.35	14
184.9	7
185.2	14
185.5	29
186.3	7
186.9	14
187.1	14
187.4	22
187.6	7
187.9	7
188.3	43
188.8	80
189.1	87
189.3917	87
189.9818	80
190.6	7
191.1	36
191.7	14
192	22
192.3	14
193	7
193.8	7
195.2	7
199.1	7
199.7	7
200.15	29
200.5	14
200.7	7
200.9	14
201.2	22
202.225	290
202.875	58
203.2	43
203.4	43
203.9	29
204.1	29
204.3	36
204.6	22
205.0222	130
205.8	7
206.1	7
206.45	14
206.7	7
207.1	14
208.3	7
211.9	7
213.2	7
213.4	14
214.1	14
214.4	7
215.1313	232
215.5	58
216.1333	43
216.4	14
216.6	7
216.9	14
217.1	7
217.4	14
217.85	29
218.2	14
218.5	14
219	43
219.4	29
219.7	7
219.9	7
220.3	14
220.5	14
221.2	7
224.9	7
225.2	7
226.1	7
226.3	14
227.8	7
228	7
228.4	14
228.9	14
229.3	14
229.6	7
230.1	14
230.3	14
230.6	7
230.9	14
231.1	43
232.2	43
232.5	14
233.1333	43
233.6	7
234.1	7
235.1	7
235.3	29
235.6	7
239.4	7
241.3	7
242.15	14
242.9	7
243.4	7
243.7	7
244.3	7
244.5	7
244.7	7
244.9	7
245.1	7
245.3	14
245.6	7
246	14
246.3	29
246.6	7
246.8	7
247.3	7
248.3	7
256.8	7
257.1	7
259	7
259.2	7
259.7	7
260.3	7
260.6	7
260.8	7
261.1	7
261.3	14
263.55	14
276.2	7
289	7

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 291.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00208; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=291.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 368
40.5	10
40.8	10
41.1	20
41.4	30
41.9	10
42.1	20
42.35	20
42.8	80
43.19167	240
45.1	10
45.3	10
51.2	10
51.8	10
52.9	10
53.3	10
54.4	20
54.7	70
55.2	130
55.7	20
56.3	10
56.7	10
57.02857	70
57.4	10
59.45	20
60.3	10
64	10
64.7	10
65.2	20
65.8	10
66.2	30
66.7	50
67.17727	440
68.15	20
68.5	20
69.01428	140
69.95	20
70.35	20
71.07143	140
71.7	10
75.9	20
76.3	10
76.8	30
77.0125	80
77.6	10
77.9	10
79.06667	659
79.9	20
80.1	20
81.156	999
82.15	60
82.4	30
82.6	40
82.975	40
83.25	60
84.4	20
84.6	10
85.3	60
85.9	10
89.25	20
89.7	10
91.06216	739
91.8	30
92.2	40
92.4	50
93.10182	549
94.6	60
95.05417	480
95.8	20
96.1	30
96.4	10
96.8	30
97.3	80
97.8	10
98.4	10
99.1	20
99.5	10
101	20
101.2	10
101.4	10
102.2	10
102.4	20
102.9	10
103.1	20
103.5	10
103.95	20
105.0365	629
105.7	30
106.24	50
106.8842	380
107.2778	270
107.9	10
108.1	10
108.4	10
108.8	50
109.4	30
109.8	10
110.1	10
110.4	40
111.125	40
111.8	10
112.9	10
114.1	10
114.4	10
114.9	50
115.5	10
115.8	10
116.1	10
116.4	20
117.0538	130
118	10
118.2	20
118.924	250
119.3	140
120.05	20
120.4	10
121.1	200
123.04	50
123.5	20
124.8	10
125.2	20
126.4	10
126.9	20
127.25	20
128.2833	60
128.9167	120
130.025	40
130.3	30
130.55	20
131.1818	330
132.1	30
132.3	50
133.0667	180
133.3357	140
134	20
134.4	10
134.8	60
135.3	40
136	10
139	10
139.2	10
140.1	30
140.9	10
141.4	20
141.7	10
142.05	40
142.4	30
142.9375	80
143.2	30
143.4	40
143.7	20
144.2	40
144.6	30
145.0211	190
145.3	130
145.8	20
146.2	20
146.4	20
146.6	10
147.1667	90
148.9	20
149.5	10
149.7	10
150.5	10
150.7	10
150.9	20
151.15	20
151.6	20
152.2	20
152.4	10
152.7	10
152.9	10
153.2	20
153.4	20
153.7	10
154.3	10
155.05	20
155.3	20
156	10
156.4	20
156.6	10
157.025	40
157.3	50
157.85	40
158.2	60
158.8	70
159.2	270
160.1	20
161.2	60
161.6	10
162.5	10
162.7	30
162.95	60
163.4	20
163.7	20
164.1	20
165.1333	60
165.6	30
166.2	20
167.25	20
167.7	10
168	10
168.2	10
168.7	10
168.9	10
169.2	20
169.4	10
169.6	20
169.9	10
170.1	10
170.55	20
171.2	70
171.7	10
171.9	20
173.26	100
173.8	10
174.9	40
175.2333	60
175.7	10
176.125	80
176.4	30
177.2	40
177.7	10
177.9	70
178.125	80
178.5	40
179.17	100
181.5	20
183	10
183.5	10
184	10
184.3	10
185.16	100
185.5	10
186.1	20
186.4	20
186.9	20
187.3	10
187.6	10
188.3	20
188.9083	240
189.3875	80
189.6	30
189.9	10
190.125	40
190.4	30
190.6	50
191.0286	140
192.175	200
192.6	10
193.1	20
193.3	30
194.1	20
194.4	20
194.9	10
197	10
197.2	10
197.4	10
198.7	20
198.9	10
199.125	40
199.8	20
200.1	20
200.4	10
200.6	10
200.9	20
201.1	10
202.1368	380
202.9	90
203.3	100
203.8	30
204.14	50
204.4	20
205.0125	80
205.375	80
205.8	20
206.25	40
207.14	50
207.4	10
208.2	10
208.4	10
209.2	10
210.8	10
211.1	10
211.3	10
212	10
212.5	10
212.8	20
213.05	20
213.45	40
214.1	20
214.3	30
215.03	200
215.85	60
216.2	90
216.9	30
217.2	70
217.7	20
218.0833	60
218.5	10
219.0778	180
220.0714	140
220.75	20
221.1	10
221.3	20
222.1	10
223.1	10
225.5	10
226	20
226.4	10
227.15	20
228	20
229.0667	60
229.9	20
230.2333	60
231.1	100
231.6	10
232	40
233.075	160
234.2	10
234.4	30
234.7	10
235.2	30
235.5	10
236.1	10
237.4	10
239.9	20
240.1	20
240.9	10
241.3	30
242.3	10
242.8	10
243	20
243.2	10
243.4	20
243.75	20
244.325	80
245.06	50
246	10
246.2	10
247.1333	60
247.525	40
248.4	70
248.6	10
249.45	20
250.3	10
255.1	10
255.3	10
257.1	10
258.2	10
258.7	10
259.2	20
261.1	70
261.5	90
262.3	10
263.1	10
263.35	40
273.2	10
273.45	20
274.5	10
274.8	10
275.1	20
276	10
276.4	20
276.8	10
288.9	10
289.4	10
291.2	10
291.4	10

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 291.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00209; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=291.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 344
42.1	15
42.4	15
43.175	119
43.5	15
45.6	15
54.4	15
55.06667	179
57.05	60
58.1	30
64.8	15
65.3	60
66.4	30
67.25	239
67.7	15
68.5	15
69.1	89
69.6	15
69.9	15
70.1	15
70.93846	194
72.3	15
73.1	30
76.4	15
76.8	45
77	45
77.3	45
77.7	15
78.1	30
79.00625	239
79.6	45
80.1	15
81.18367	731
82.3	15
82.94444	134
84.25	30
84.825	60
85.1	75
85.35	30
86	15
89.5	15
89.7	30
90	15
90.96154	194
91.2	209
92.18	149
92.83637	328
93.22857	835
93.8	15
94.3	60
95.07164	999
96.25	60
97.175	119
97.5	60
98.35	30
98.8	45
99.35	149
100.3	30
100.85	30
101.2	30
102.9	15
104.2	45
105.0917	716
106.1	45
106.4	75
107.05	417
108.2	30
109.1892	552
110.3	60
110.5	15
110.85	89
111.1	75
111.7	15
114.8	15
115.2	15
115.6	15
116.4	15
116.6	15
116.9833	89
117.8	15
118.1	15
118.4	60
119.0182	328
119.95	30
120.4	15
121.1667	268
121.7	15
122.5	45
122.9571	209
123.3	15
124	15
124.4	15
124.95	30
126.9	15
127.6	15
128	15
128.4	45
129	119
129.5	15
129.8	15
130	15
130.2	75
130.4	15
130.9	179
132	15
132.6	60
133.1222	537
133.8	15
134.05	30
134.35	30
135.1625	239
135.8	15
136.8	30
137	15
137.25	30
139.7	15
140.7	15
140.9	15
141.1	45
142.4	75
142.9364	164
143.4	45
143.8	15
144.8929	209
145.2045	328
146	30
146.3	30
146.6	15
146.95	239
147.3167	358
148.1	30
148.7	45
149	45
150.3	15
150.9	45
151.1	30
152.9	30
153.1	30
153.3	30
153.9	15
154.3	15
154.95	30
155.25	30
155.5	30
155.8	15
156.3	30
156.75	60
157.1	45
157.4	45
157.9	30
158.3667	89
159.1667	716
159.9	30
161.1656	477
162.6	15
163.1	30
163.45	30
164	45
164.3	15
164.85	60
165.5	15
166.2	15
167.2	15
168.3	15
168.65	30
169	15
169.4	30
169.6	15
170	15
170.5	15
170.7	60
171	89
171.8	15
172.6	75
173.0818	492
174.3	45
174.6	30
175.1	149
175.8	15
176.1333	89
176.95	30
177.2	15
177.45	30
177.9	30
178.5	60
178.8	30
179.325	60
179.7	15
180.2	15
180.4	45
180.9	15
181.4	15
183.15	30
183.4	45
183.9	15
184.1	30
185.2375	119
186.1	30
187	104
187.8	45
188.05	30
188.3	15
188.6	15
189.2417	358
189.7667	89
190.1	60
190.3	45
191.1857	209
192	60
192.45	30
193.05	30
193.35	30
194.3	15
194.5	15
194.8	15
195	15
195.3	15
195.5	15
196.5	15
196.7	15
197	30
197.25	30
198.15	30
199.3	164
200	15
200.2	15
200.45	30
200.7	15
201.2	134
201.6	60
202.1727	328
202.9333	179
203.2444	268
204	45
204.3	60
205	60
205.4286	104
205.9	30
206.1	15
206.35	30
206.6	15
206.9667	89
207.2	30
207.4	45
207.8	15
208.1	15
208.9	15
210.9	30
211.1	15
211.3	15
211.5	15
212.2	15
213.2714	209
213.5	45
214.1	15
214.45	30
215.2417	358
215.5	194
215.8	30
216	104
216.6	45
217.2636	164
217.7	30
217.9	15
218.25	60
219.16	298
219.6	15
220.3	179
221	30
221.25	89
221.5	15
222	30
222.8	15
223.1	30
224.1	15
225.75	30
226.15	30
226.4	15
227	30
227.5	15
229.375	60
229.6	45
229.9333	89
230.4	45
231.19	149
231.45	149
232.14	149
232.9417	179
233.2	104
233.6	45
234.1667	89
235.1445	268
238.9	15
239.6	30
239.9	15
240.45	30
240.9	30
241.15	30
241.5	15
242	15
243	30
243.2	45
243.8	15
244	30
244.3	30
245.275	119
245.6	75
246.3	60
247.225	119
248.1296	403
248.8	45
249	60
249.4	30
254.5	15
254.7	15
255.275	179
257.5	15
257.9	15
258.2	30
258.45	30
259.2636	164
259.6	30
259.9	30
260.1	15
260.5	45
261.2	89
261.7	30
261.9	45
262.4	30
262.9857	209
263.3	75
272.2	15
272.9	30
273.275	119
273.7	60
274.8	30
275.2	60
275.6	60
276.172	373
276.8	30
289.35	30
290	15
290.45	30
291.3	209
291.85	30

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 291.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00210; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=291.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 305
41.1	4
42	9
43	9
45.4	4
53.9	4
54.5	4
55	9
55.4	9
56.9	4
57.4	4
59.1	4
66.8	4
67	9
67.3	9
68.7	9
69	13
69.2	18
70.3	13
71.1	76
73.3	4
74	4
78.1	4
79.1	45
80.3	9
81.07931	259
82.1	4
83	18
84.1	4
85.33333	27
86.9	4
89	9
89.2	4
90.5	13
90.8	22
91.1875	71
91.5	9
92.6	18
93.25555	80
93.7	4
93.9	4
94.1	4
94.3	13
94.84091	98
95.4	31
96.1	4
96.6	13
97.18125	71
98.1	9
98.575	18
98.98261	103
99.3	40
99.8	4
100.5	4
100.85	9
101.1	4
101.35	9
103.25	9
105.0219	143
105.8	9
107.1541	165
108.1	13
108.4	9
109.0571	62
109.37	45
109.6	13
109.8	13
110	9
110.5	13
111.0889	80
113	4
114.8	4
115.1	4
115.3	4
116.75	18
117.3	13
118	9
118.6	13
119.1538	116
119.9	4
121.1105	85
122	13
122.2	9
122.9	62
124.1	4
124.3	4
124.8	4
125.1	4
125.4	9
128.3	4
128.875	18
129.1	13
129.3	9
129.5	4
129.9	4
130.4	4
130.9889	80
131.3	31
131.7	4
131.9	4
133.1655	129
133.9	4
134.8	49
135.1778	161
135.8	4
136.2	9
137.35	27
139.05	18
139.3	4
141	4
141.8	4
142.6	9
143.04	45
144.2	9
145.0714	375
146.2	4
146.4	4
147.0037	241
149.08	45
149.6	13
149.9	4
150.7	4
150.9	4
151.3	13
152.9	4
153.5	4
154.8	4
155	4
155.2	4
156.2	13
156.7	9
156.95	27
157.2	27
158.2	13
158.875	125
159.1909	294
160.6	18
161.135	178
161.6	18
162.3	9
162.7	13
163.075	36
164.35	9
164.95	27
166	4
166.7	4
166.9	4
168.2	4
168.8	4
169	9
169.2	4
170	4
170.6	27
170.95	54
171.2417	54
171.9	9
172.4	9
173.1243	165
174.1	9
174.3	4
174.7	18
175.4	31
175.9	4
176.1	9
176.5	4
176.7	13
177.3	27
178.3	4
178.5	4
178.8	9
179	9
179.25	9
181.1	4
181.3	4
182.3	4
182.8	4
183.8	4
184	4
184.3	4
184.6	4
185.1583	161
186.05	9
186.6	13
187.1	31
187.7	4
188.6	13
189.29	89
189.7	18
190.1	4
190.3	4
191.3	49
191.8	4
192.3	9
192.7	4
192.9	9
193.125	18
193.8	4
194.3	4
194.9	4
195.1	4
195.4	9
196.95	9
197.2	4
197.5	9
197.9	4
198.15	9
199.2783	308
199.9	13
200.5	13
201.2158	169
201.9	4
202.1	4
202.3	13
203.08	89
204.14	45
204.55	9
205.0333	27
205.5	13
206	4
206.2	4
206.45	9
206.9	22
207.3	13
207.9	4
209	4
209.3	4
211.4	9
213.2143	125
214.15	9
214.45	9
215.3174	410
215.9	13
216.1333	27
217.3125	36
218.1	4
218.3	4
219	36
219.65	9
219.9	4
220.2333	27
220.8	13
221	13
221.6	9
222.15	9
222.6	4
222.8	4
223.1	4
225.1	4
226.9	13
227.1333	27
227.475	18
228.2	4
229.2	22
229.475	18
229.8	4
230.2	22
231.2889	80
232	27
232.4	18
232.6	4
233	13
233.3	36
233.9	9
234.1	13
235.0833	54
235.52	45
236.2	4
237.2	4
239.1	4
239.4	4
240	4
241.2	4
241.9	4
242.8	4
243.7	4
244	4
244.6	9
245.18	45
245.8	4
246	4
247.5667	27
248.1667	54
249.7	13
253.2	4
253.5	4
254.1	4
255.35	999
256.9	4
258.3	9
259.1706	152
261.1857	62
262	13
262.3	4
262.55	9
263.18	178
264.6	4
273.25	268
274.5	9
274.8	4
275.25	9
275.575	18
276.3	40
288.85	9
289.1	9
289.5	9
291.2319	910

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 291.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00211; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=291.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 274
43.3	1
54.9	1
55.5	1
55.7	1
57.2	1
57.4	1
67.15	2
68.8	1
70.2	1
71.1	2
72.6	1
73.8	1
74	1
78.9	1
79.8	2
80.7	3
81.16	20
83.1	1
83.35	2
84.6	1
84.9	1
85.1	3
89.8	1
90.2	1
90.6	3
90.8	3
91	3
91.3	5
92.2	1
92.6	2
92.8	4
93.1	7
93.31667	6
93.9	2
94.81667	6
95.2	5
96.2	1
96.6	1
96.9	1
97.3	1
98	2
98.88	10
99.3375	8
101.3	3
104.45	2
104.8882	17
106.5	3
106.9	16
107.22	10
107.6	1
108.6	3
109.12	10
109.4	2
110.4	1
111.3	4
111.5	2
116.6	1
118.2	1
118.7	3
119.2	9
120.4	2
120.6	1
121.1	7
121.3167	6
122.6	4
123.0333	6
123.4	2
123.6	1
124.8	1
125.05	2
127.1	1
129.1	2
129.3	4
130.9	1
131.1	5
131.4	2
131.6	1
133	7
134	1
134.9	6
135.2	5
136.75	2
137.1	6
139.1	1
141.25	2
142	1
142.7	1
143.35	4
144.4	2
145.1056	36
146.2	1
146.7	2
147.22	10
148.7	3
149.075	4
149.5	1
150.2	1
150.5	1
150.9	2
151.3	2
156.6	1
156.8	1
157.1	1
157.3	2
159.1414	29
160.5	5
160.86	10
161.1385	13
163	5
163.4	2
164.3	1
165	2
165.2	1
166.9	1
167.45	2
168.2	1
168.5	1
168.9	1
169.25	2
170.6	3
170.8	3
171.3333	6
171.7	1
172.25	2
173.1625	32
174	1
174.2	1
174.4	1
175.1714	14
176.7	1
177	7
177.3	3
177.85	2
178.1	1
178.4	2
178.85	4
179.1	4
179.5	1
180.8	2
181.1	3
181.4	1
182.15	2
182.4	1
182.7	2
183.05	6
183.3	3
185.2182	33
186.8333	6
187.4	3
187.7	1
188.1	1
188.4	1
188.7	2
189.2	6
189.5	4
191.1	6
191.5	2
191.7	1
193.1	1
193.3	2
194.8	2
195.1	1
195.4	1
195.9	2
196.8	1
197.3571	7
197.8	1
198.2	1
198.4	1
199.2733	60
200.1	1
201.1476	42
202.3	1
202.6	1
203.1833	6
203.5	3
204.4	1
204.875	4
205.2	3
206.3	1
206.7	1
206.9	1
207.2	1
207.45	2
209.05	2
209.5	1
211.7	1
212.7	6
212.9	7
213.2571	14
214.5	1
215.2667	36
216	2
216.2	1
216.8	1
217	5
217.55	2
218.9	3
219.5	1
219.8	1
220.1	1
220.4	2
220.9	2
221.3	1
221.5	1
225.3	1
226.1	1
226.3	1
226.6	1
226.8	2
227.2	8
227.7	1
228.15	2
229	3
229.2625	8
229.5	1
230.3	1
231.1	6
231.4	6
231.6	1
231.9	1
232.2	4
232.8	1
233.0125	8
233.56	5
233.95	2
234.9	1
235.1	1
235.3	2
237.1	1
237.3	1
240	1
241.15	2
241.5	1
243	1
243.2	1
244	1
244.925	4
245.3	1
245.5	2
245.8	1
247.3	3
247.6	3
248.15	2
248.4	2
249	2
249.575	4
253.3	1
254.3286	7
255.355	400
256.45	2
258.4	1
259.1	4
259.35	14
260.9	1
261.1	1
262	1
262.3	1
262.5	1
262.75	2
263.2333	6
272.2	1
273.3536	97
274	2
274.2	1
274.4	1
274.65	2
275.15	2
275.6	1
276.1	2
276.4	1
276.6	1
291.315	999
292.3	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 291.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00212; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=291.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 105
80.5	1
81.2	1
90.8	1
91	1
98.9	1
100.9	1
104.7	1
104.9	1
106.8	2
107.4	2
109.2	1
120.8	1
127	1
129.1	1
131.2	1
132.8	1
135	1
139.2	1
143.9	1
144.9	4
145.5	1
147.1	2
150.8	1
156.9	1
158	1
159	3
159.3	1
163.1	1
164.9	1
165.1	1
167.2	1
171.3	1
171.5	1
172.5	1
172.7	1
173.35	4
174.7	2
177.1	1
177.4	1
182.4	1
182.9	1
183.25	2
184.4	1
184.7	1
185.1	6
185.4	1
187	1
196.75	2
197	2
197.2	2
198.1	1
199.0625	17
199.4	5
199.9	2
200.75	2
201.2	1
201.45	2
203	2
205.4	1
207.2	1
209.1	1
213	3
213.5	1
214	1
214.6	1
215.1	4
215.425	4
217.1	3
218.7	1
219.4	1
225.7	1
226.9	1
227.2	1
228.2	1
228.9	1
229.1	1
229.45	2
231	3
231.3	1
231.5	1
232.7	1
233.5	1
235.2	2
237.6	1
241.4	1
244.4	1
245.05	2
245.6	6
249.1	1
254	1
254.4	1
254.7	6
255.275	51
256.1	1
258.9	3
259.3154	14
263.1	4
273.1722	19
273.8	1
276.1	1
288.2	1
289.4	1
289.9	2
290.2	2
291.3157	999

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00213; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=273.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 302
37.9	1
38.8	1
39.1	1
39.4	1
40.2	3
41.13103	63
41.9	2
43.02903	34
44.1	1
44.7	1
45.2	2
50.1	1
50.3	1
50.8	1
51.125	2
52	1
52.2	1
52.5	2
53.2	32
55.10425	282
56.075	2
56.43333	3
56.9	6
57.24167	13
58.7	1
59	1
59.4	1
62	1
62.5	1
63	1
63.2	1
63.5	1
63.8	1
64	1
65.23273	30
66.18846	14
67.10605	522
69.06741	147
70	3
71.23	5
72.8	1
74.25	1
74.5	1
74.9	1
75.1	1
75.4	1
75.88462	7
77.0428	397
79.05749	876
81.12355	828
83.08913	75
83.875	2
84.7	1
85	1
85.5	1
86.9	1
88.6	3
89.1	2
89.81333	16
91.06685	999
93.10813	550
95.12862	316
95.94286	8
97.0825	87
98.1	1
98.7	1
99.15	2
99.4	2
101.1	1
101.6	1
102	2
103.1264	58
105.0634	604
105.979	10
107.0867	205
108.0333	10
109.1071	138
109.975	2
110.3	1
110.5	1
111.225	4
111.7	1
112.8	1
113.3	1
113.6	1
113.8	1
115.1414	63
115.7	7
116.0186	23
116.3	12
117.0884	103
119.0752	180
119.9667	7
121.0886	48
123.03	102
124.8	2
125	1
126	1
126.5	3
129.1025	153
130.1595	69
131.1539	125
132.1	3
132.3	3
132.6	3
133.2094	35
133.8	2
134.3	1
134.5	1
135.055	11
136.5	1
136.825	2
137.2	1
137.5	1
138.74	3
139.4	2
140.05	2
141.1208	26
142.0644	47
143.0379	63
144.1338	40
145.1527	70
145.825	2
146.2	3
147.1	8
147.4	10
147.8	1
148.2	2
148.5	1
148.7	2
149	2
149.3714	4
149.7	1
150.1	1
150.4	1
150.6	1
151.3	2
151.8	4
152.5	7
153	6
153.2	3
153.8	1
154	3
154.71	5
155.1546	24
156.0226	17
157.2325	22
157.9667	10
158.9136	12
160.35	2
160.65	1
161.1	4
161.75	1
162	2
162.9	7
163.1	3
163.55	1
164.1	1
164.4	1
165.1833	3
165.6	1
165.85	2
166.1	1
166.3	1
166.6	1
167.3	2
167.8	1
168.2	2
169.1476	11
169.675	2
169.95	7
171.1053	21
171.8	1
172.15	2
172.7333	3
173.2	4
173.4	4
173.7	1
174.15	1
175	2
175.2	2
175.76	3
176.1	2
176.65	1
177.2	2
177.4	1
178.2	3
178.9	1
179.2	2
179.7	1
179.9	1
180.8	1
181.05	1
181.4	1
182	1
182.5	1
182.875	2
183.1667	3
184.05	1
184.3	1
184.5	1
184.8	2
185.1625	9
186	1
186.3	1
186.7667	3
187.1	8
187.5	3
188.0929	15
189.2255	30
190.1	1
190.3	2
191	1
191.25	1
191.8	1
192.4	1
192.8	1
195.2	1
196.2	1
196.6	1
197.1	2
197.45	2
197.9	1
198.1	1
198.4	1
199.1143	8
200.1187	9
200.4833	3
201.0762	11
202.0759	108
202.725	2
203.1286	4
204.3	1
209	1
209.35	1
211.1	2
211.3	2
212.3	2
213.2074	15
214.0417	7
215.1035	124
216.7	1
217	3
217.2	3
218.1	1
218.3	1
219.1	1
223.4	1
223.8	1
224.2	1
224.5	1
224.9	4
225.2	3
225.9	9
226.2273	24
227.3	3
228.0929	8
229.1333	10
229.8	1
230	2
230.36	3
230.7	1
231.1	1
237.8	1
238.3	1
239.2409	12
239.9	1
240.1	1
240.3	1
240.5	1
240.7	1
241	1
241.2	2
241.4	1
241.65	1
242.1	1
242.3	2
242.5	2
242.875	2
243.4364	6
244	1
244.2	2
244.8	1
245.4	1
247.3	1
252.5	1
253.2	1
253.4	1
255.1	2
255.45	2
255.8	1
256.15	1
257.1	3
257.7	2
258	1
258.6	1
270.7	1
271	1
271.25	1
271.6	1
272.2	1
272.6	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00214; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=273.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 271
39.4	1
39.9	1
40.1	1
40.96667	9
41.22857	9
43.08605	54
43.95	1
44.85	2
45.275	2
50.8	1
52.4	1
53	4
53.27	6
53.575	2
53.9	2
55.0983	220
56.3	2
57.05	31
58	1
59	1
59.4	1
65.12222	17
65.5625	5
65.8	4
67.13093	510
69.11009	210
69.875	2
70.56667	4
71.14348	14
71.8	1
72.2	1
73.1	1
75.15	2
75.7	2
75.9	2
77.07671	182
79.04758	721
81.12486	999
83.05269	116
84.1	1
84.4	1
84.8	2
85.25	2
87.7	1
88	1
88.3	1
88.9	3
89.5125	5
89.9	7
91.0934	794
93.10312	799
95.07078	688
97.05492	165
97.9	2
98.1	2
98.3	1
98.5	1
98.9	1
99.2	2
100	1
101.1	1
101.4	1
101.75	2
102.35	4
103.0955	27
105.0625	866
107.0661	512
109.0956	510
110.1	2
111.068	16
113	1
113.2	1
113.5	1
113.9	1
114.15	1
115.1707	26
116.0636	14
117.068	205
119.0899	397
120.1	6
121.1397	152
121.8	6
123.0604	439
124.3	1
125.1	2
125.5	1
125.8	1
126	1
126.2	1
127	5
127.3667	7
129.0762	126
131.1662	251
133.1799	121
133.8	1
134	2
135.1524	26
136.1	1
136.3	1
136.5	1
137.1875	5
138.9	1
140.05	1
140.5	2
140.7	3
141.1762	26
141.7	7
142.1378	56
143.1585	147
145.1312	172
145.85	4
147.1559	95
147.8	2
148	4
148.4	2
149.1685	34
149.75	1
150.1	1
150.5	1
151.1	2
152.075	5
152.3	2
152.5	2
153.06	3
153.4	1
153.8	1
154	2
154.3333	4
154.8	5
155.2526	12
155.6	3
157.1219	102
159.1154	130
161.1336	71
161.9	1
162.3	1
162.6	2
163.2	20
164.25	1
165.2	5
165.6	1
165.9	1
166.9	2
167.4	1
167.9	1
168.5	2
169.0583	15
171.0625	50
172.2	5
172.4	6
173	14
173.2	21
174	1
174.3	1
174.6	1
175.4167	4
176.1	2
176.4	1
176.9	3
177.4	2
177.7	1
178.1	4
178.6	1
179	2
179.2	1
180	1
180.2	1
181.1	1
181.4	1
181.8	2
182.8	6
183	6
183.7833	4
184.2	12
185.1879	41
186.1333	7
187.2071	9
187.94	6
189.1234	59
189.8	1
190.25	5
190.9	2
191.2	2
191.4	1
191.6	1
192.2	1
193.9	1
194.8	1
195.15	1
195.4	1
195.7	1
196.2	1
196.6	1
197.1625	10
198.1667	7
199.2902	51
199.8	3
200	4
200.44	12
202.1402	130
203.3	5
204.6	1
205.2	1
209.15	1
210.1	1
210.45	1
210.9	1
211.1	3
211.5	3
212.2	2
213.02	12
213.4	9
213.9143	9
215.1532	165
216.0182	14
217.0677	19
217.85	1
218.2	2
218.8	1
219.35	1
223	1
223.4	1
223.9	1
224.3	1
225.0813	10
226.1551	31
227.2385	16
228.2	7
228.4875	5
229.2036	35
230.025	15
230.6	1
231	1
232.35	1
237.7	1
238	1
238.2	2
239.1759	18
239.8	1
240.26	6
241.2571	9
242.4	3
243.0857	9
243.5	3
244	6
244.325	5
244.6	2
245.2571	9
245.8	1
246.6	1
251.6	1
252.7	1
253.3	1
253.6	2
254	1
255.15	14
255.6	6
256.2	1
256.85	4
257.2	2
257.5	2
257.725	2
258.2167	7
258.8	1
270.8	1
271	2
271.5	1
271.8	1
272.3	2
273.4	9
273.8	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00215; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=273.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 287
39.1	1
39.9	1
40.3	1
40.5	1
40.8	1
41.15	3
41.8	1
42.3	1
42.5	3
43.1	33
43.7	1
44.1	1
44.8	1
45	1
45.2	1
45.7	1
50.9	1
51.1	1
52.6	1
53.1	1
53.4	1
53.6	1
54	4
54.3	3
55.05833	73
55.6	2
56.1	1
56.5	2
57.06471	11
58.1	1
59	1
59.2	1
64.55	1
64.95	3
65.2	2
65.46	3
66.1	4
67.13575	261
69.156	135
69.8	1
70.25294	11
70.915	14
71.4	7
72	1
72.85	1
74.9	1
75.2	1
75.8	1
76.2	1
77.052	34
77.9	6
79.03345	394
81.10952	681
82.01	7
83.15034	101
83.9	2
84.1	1
84.3	1
84.7	3
85.01176	11
85.33334	4
85.8	1
86	1
87.1	1
87.9	1
88.4	1
88.8	1
89	1
89.4	4
91.0925	306
93.09982	730
95.05617	826
97.1082	173
97.8	1
98.05	4
98.35	4
98.85	3
99.24	7
100	1
101	1
102.25	1
102.8333	8
105.0975	599
107.0414	570
109.1106	673
109.84	7
110.1333	4
110.9	10
111.2194	21
112.85	1
113.4	1
114.2	1
115.3125	11
115.7	2
117.0595	100
119.0775	354
121.1271	333
121.9105	13
123.073	999
124.125	3
124.7	1
125.2	3
125.4	2
126.1	1
126.5	1
126.7	1
127.3	4
129.1302	80
130.2294	23
131.1238	210
133.1472	171
134.1	5
134.3	5
135.0966	161
135.8	1
136.15	3
137.1276	39
137.7	1
137.95	1
138.2	1
138.6	1
139	3
139.4	1
139.8	1
140.3	1
140.8667	4
141.2	4
141.525	3
143.075	92
143.7	7
145.1004	348
147.1442	255
148.0167	4
148.36	7
149.1732	93
150.3	1
151.02	7
151.325	3
151.75	1
152.1	1
153	4
153.4	3
154.15	1
154.45	1
155.2235	11
155.6	5
156.0643	19
157.1372	105
159.1059	485
161.1521	263
161.85	7
162.1	3
163.1733	159
163.95	3
164.5	3
165.375	5
166.2	2
166.4	1
166.8	1
167.25	3
167.7	2
168.1	2
168.5	1
168.8	1
169.1167	8
171.075	65
172.2167	16
173.1719	130
173.8	1
174.1	1
174.5571	5
175.3188	22
176.1	1
176.5	3
177.0118	11
177.3714	9
177.85	3
178.3	1
178.6	1
178.9	1
179.4	2
180	1
180.4	1
181	3
181.2	2
181.4	2
182.8	3
183.4	9
185.124	99
185.5	26
186.1	7
187.1494	52
188	5
189.1768	47
189.8	1
190.1	2
191.2	3
191.4	2
191.9	1
193.1	1
193.65	1
194.8	1
195	2
195.2	1
195.45	1
195.8	1
196.1	1
196.55	1
197.28	7
197.7667	4
199.2022	186
200.2444	12
201.2171	24
202.1756	111
203.1724	39
204.8	1
205	2
205.2	1
205.7	1
206	1
208	1
208.8	1
210.3	1
210.5	1
210.9167	4
211.3556	6
212	3
213.4	23
214.2	4
215.1548	126
215.8571	9
216.1	7
217.0714	38
218.1	1
218.4	1
218.85	1
219.3	2
220.8	1
222.05	1
223	1
223.4	1
224.9	3
225.2125	5
226.1	16
227.22	27
228.02	7
228.325	5
229.2	17
230.1071	38
231	1
231.25	3
231.8	1
232.1	2
234.5	1
238.8	3
239.2	5
240.1125	5
240.4167	4
241.1167	8
241.6	2
241.8	1
242.2692	9
243.26	27
243.9	6
244.3	3
244.5	4
245.2247	55
246.2	1
251.3	1
252.3	2
252.95	3
253.2	1
253.6	2
254.2	2
255.3275	231
256.2	1
256.5	1
256.9625	5
258.2026	53
270.55	3
271	1
271.2	3
271.45	3
271.85	3
272.45	5
273.2173	109
274	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00216; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=273.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 261
38.7	1
41.3	1
42.1	1
42.9	2
43.3	2
44.5	1
52.8	1
53.3	1
54.2	1
54.5	1
55.02857	5
55.8	1
56	1
56.4	1
56.65	1
56.9	1
57.16667	2
58.9	1
59.4	1
62.8	1
64.7	1
64.9	1
65.1	1
66	1
66.6	4
67.09604	40
68.35	2
69.09131	36
70.1	1
71.14	4
72.75	1
76.2	1
76.5	1
76.7	2
77.05	3
78.5	4
79.00149	52
79.4	8
81.1072	207
82.23333	2
83.12301	44
84.5	2
85.1	4
87.5	1
88.8	1
89.3	1
89.6	1
91.06	51
91.975	5
93.10711	198
95.03774	207
96.06667	2
97.07424	103
97.9	1
98.28	4
99.1625	6
101	1
102.5	1
103.125	3
103.775	2
105.0638	122
107.0461	271
109.0703	477
110.04	4
110.5	2
111.0848	26
111.9	1
112.4	1
113	2
113.5	1
114.9667	2
115.9	1
116.1	1
117.1	27
117.7	2
118	1
118.275	3
119.0959	96
121.1126	164
123.0553	545
124.2	1
124.7	1
124.9895	7
125.36	2
125.8	1
126.8	1
127.05	1
127.3	1
127.5	1
127.85	2
128.3	1
129.032	10
130.1	3
131.1427	61
131.9	4
133.0971	108
133.96	4
135.1124	101
136.1	2
137.26	27
138.15	1
138.9	1
139.2286	3
139.6	1
140.7	1
141	1
141.2	1
143.1229	27
143.9	5
144.1	3
145.0847	205
146	4
147.1186	198
148.1	2
149.1624	149
149.95	1
150.25	1
150.6	1
151	7
151.3	8
151.7	1
151.9	1
152.4	1
152.9	2
153.45	1
154.7	1
154.9	1
155.2333	2
156.25	2
157.0511	18
157.3625	13
159.1259	337
161.1726	250
162.0125	6
163.1834	250
164	1
164.3	1
165.2429	5
166.05	1
166.7	1
166.9667	2
167.4	1
167.8	1
168.45	1
168.9417	5
169.75	1
170.2	2
171.0568	34
172.225	5
173.2025	184
174.1	1
174.3	1
175.1882	56
176	1
176.3	1
177.2	29
178.4	1
178.6	1
178.8	1
179.2	2
180.2	1
181	5
181.3	3
181.95	2
182.4	1
182.9	1
183.2	2
183.6	1
184	1
184.2667	2
185.1331	95
186.15	5
187.203	64
188.4	2
189.2825	40
190	1
190.64	2
191.2071	11
193.1	1
194.7	1
194.925	2
195.3333	2
196	1
196.2	1
196.75	1
197	2
199.211	235
201.1606	41
201.9733	12
202.2395	15
203.2516	95
204.3	1
204.7	2
205.3	3
207	1
207.4	1
207.9	1
208.4	1
208.9	1
209.3	1
209.5	1
210.2	1
210.6	1
211.0625	3
211.4	3
211.7	1
212.14	2
213.2074	126
215.1922	171
217.1902	40
218.4	1
219.2	1
223.15	1
223.9	1
225.2333	2
225.985	8
227.3276	34
227.9	1
228.275	3
228.5	2
229.2357	22
229.9524	16
230.4	4
231.38	4
232.9	1
236.7	2
237.1	1
237.3	1
238.2	1
238.7	1
239.2	1
239.85	3
240.2	5
240.47	8
240.9476	8
242.1	3
242.3286	5
243.1	4
243.7	1
244.26	4
245.1729	75
246.5	1
250.9	1
253.3375	3
253.6	2
254.4	5
255.3215	999
256.1	2
256.4	1
256.9	1
257.4	2
258.2229	75
259	1
268.9	1
271.1	1
271.425	2
272	2
272.2	2
272.4	2
273.3064	652
275.8	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00217; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=273.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 249
42.7	1
43	1
49.6	1
54.8	1
55.05	1
55.3	1
66.5	1
66.85	1
67.1	1
67.4	1
67.6	1
68.4	1
68.6	1
68.92857	1
69.25	1
69.6	1
70.3	1
70.6	1
70.8	1
71.2	1
73.3	1
76.7	1
77.1	1
77.3	1
79.02	1
80.05	1
81.1	8
82	1
82.5	1
82.93077	2
84.5	1
84.94286	1
86.95	1
87.3	1
90.1	1
90.35	1
90.9	1
91.1	1
91.5	1
91.9	1
92.1	1
92.3	1
93	2
93.9	1
95.01176	16
96.3	1
97.3	4
98.2	1
98.5	1
99.02	1
101.2	1
102.7	1
103.1	1
103.8	1
104.8609	2
106.2	1
107.055	11
107.7	1
108.0222	1
109.0894	37
110.1	1
110.4	1
111.2	2
111.9	1
112.25	1
112.5	1
113.0636	2
115	1
115.7	1
116.8333	1
117.4	1
117.7	1
117.9	1
118.54	1
119.1069	5
120.1	1
121.1068	14
123.0582	91
123.8	1
124.2	1
124.45	1
125.08	1
126.9	1
127.3	1
128.8	1
129.3	1
129.6	1
131.1478	4
131.8	1
132	1
132.2	1
133.1089	10
134	1
134.2	1
135.1082	9
136	1
137.1062	6
138.3	1
138.5	1
139.2	1
140.1	1
141.2	1
142.3	1
142.725	1
143.25	1
143.75	1
144	1
145.0817	19
145.975	1
147.1927	15
147.9	1
149.1665	19
149.9	1
150.2	1
151.1429	3
151.9	1
152.75	1
153.1	1
154.2	1
154.45	1
154.75	1
155.1	1
155.9	1
156.4	1
156.7	1
156.925	1
158	1
159.1231	42
161.1578	46
163.1966	38
164.1	1
164.6	1
165.1154	2
166.75	1
167	1
167.2	1
167.4	1
168.7	1
168.9	1
169.2	1
169.4	1
169.7	1
170	1
170.3	1
171.175	3
172.3	1
172.5	1
173.1897	22
175.1256	7
176.3	1
177.2188	6
178.1	1
178.5	1
179	1
179.3625	1
180	1
180.875	1
181.1	1
181.85	1
182.1	1
182.3	1
183.35	1
184.1	1
185.1444	17
186.125	1
187.2318	6
188.04	1
189.1711	8
189.9	1
190.6	1
190.9947	2
192.9	1
193.1	1
195.25	1
196.75	1
197.2	1
199.2072	41
200.125	1
200.4	1
201.3	4
203.2323	17
203.8	1
204.2	1
204.4	1
204.7	1
205.0778	1
205.4	1
207.1	1
208.8	1
209.1	1
209.3	1
209.5	1
210.2	1
210.7	1
210.95	1
211.2	1
211.4	1
212	1
213.1719	18
215.1856	27
217.0962	5
219.1	1
222.9	1
223.4	1
224.8	1
225.3	1
226.225	1
227.2694	7
228	1
228.35	1
229.2606	3
230	1
230.2833	1
231.0167	1
233.35	1
237.075	1
237.3	1
237.6	1
237.8	1
238.7	1
239.8	1
241.1849	5
242.15	1
242.7	1
243.275	1
244	1
244.3	1
245.2006	16
246.1	1
246.6	1
249.8	1
252.7	1
253.1445	1
253.6	1
253.85	1
255.3142	392
256.2	1
256.5	1
257.3	1
258.2412	8
264.5	1
267.5	1
269.2	1
270.2	1
270.8	1
271.4	1
271.7571	1
273.3219	999
274.4	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00218; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=273.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 194
78.8	1
80.6	1
80.9	1
81.15	1
83.15	1
83.5	1
83.8	1
84.6	1
91.2	1
93.1	1
93.35	1
94.6	1
94.8	1
95	1
95.2	1
95.4	1
97.3	1
98.9	1
104.7	1
105.1	1
105.8	1
106.4	1
106.95	1
107.3	1
107.9	1
108.2	1
108.4	1
108.6	1
109.1	1
110	1
110.7	1
111.3	1
111.9	1
113.1	1
113.3	1
117.1	1
119.25	1
120.6	1
121.1	1
121.3	1
122.1	1
123.0111	2
124	1
125.1	1
126.7	1
127.5	1
129.6	1
129.8	1
130.4	1
131.125	1
133	1
133.4	1
134.9	1
135.25	1
136.8	1
137	1
137.3	1
138.5	1
139.3	1
144	1
144.5	1
144.9	1
145.1	1
146.6	1
147.17	1
147.4	1
147.7	1
148	1
148.25	1
149.0333	1
149.375	1
151.025	1
151.8	1
153.3	1
156.7	1
157	1
157.8	1
158	1
159.2368	2
159.6	1
160.2	1
161.025	2
162	1
162.2	1
162.45	1
163.025	1
163.42	1
165.15	1
165.4	1
168.6	1
171.05	1
171.4	1
172.1	1
172.4	1
173.3421	1
174.5	1
174.75	1
175	1
175.5	1
176.2	1
176.5	1
177	1
177.36	1
179.2	1
179.4	1
181	1
181.4	1
182.3	1
182.9	1
184.6	1
184.9333	1
185.2	1
185.6	1
186.25	1
186.7	1
186.9	1
187.1	1
187.4	1
188.3	1
188.8	1
189.35	1
191.2	1
191.4	1
191.6	1
193	1
193.5	1
195.4	1
197.25	1
198.2	1
198.4	1
199.113	4
200.2	1
200.9538	1
201.3	1
201.7	1
202.2	1
202.65	1
203.2083	1
204.85	1
205.4	1
211.3	1
213.1147	2
214.2	1
215.3081	3
216.35	1
216.85	1
217.2	1
217.4125	1
217.9	1
218.9	1
223.5	1
226.1	1
226.3	1
226.7	1
226.9	1
227.15	1
228.2	1
228.5	1
228.9	1
229.3	1
229.95	1
230.3	1
230.7	1
231.2	1
231.4	1
237.1	1
237.5	1
240.3	1
241.2	1
242.1	1
242.3	1
242.95	1
243.2	1
244.4	1
245.0647	1
245.5437	1
252.5	1
252.9	1
253.45	1
255.3132	69
257.3	1
258.1857	1
259.3	1
265.7	1
266.3	1
267.1	1
267.8	1
269.1	1
270.4	1
270.9	1
273.3192	999
274.9	1
290.9	1
291.3	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00219; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=255.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 237
36.6	1
39.1	2
39.7	1
41.12112	46
41.95	1
43.11667	20
43.7	1
44.4	1
45.2	1
49.8	1
50.55	1
50.9	1
51.1	1
51.3	1
51.6	1
52.1	1
53.09839	35
55.10255	267
56.25	1
57.07778	5
58.8	1
59.25	1
62.7	1
63.05	1
63.4	1
64	2
64.2	2
65.07306	55
67.12363	470
68.26667	3
69.1	42
70.2	1
70.6	1
71.05	1
73.3	1
73.9	1
74.3	1
74.7	1
75	1
75.28333	2
77.05944	444
79.06361	618
81.12164	411
82.3	1
83.4	2
85.1	1
86.9	1
87.8	1
88	1
88.2	1
88.5	1
91.08141	999
93.08737	215
95.08116	156
95.9	1
96.15	1
96.7	1
97	1
97.3	1
98.9	1
99.5	1
99.9	1
100.65	1
100.9	1
102.3	3
103.0737	73
105.0441	602
107.0474	75
108.2	1
108.4	1
108.9914	10
111.2	1
111.9	1
112.2	1
112.5	1
112.9	1
113.15	2
115.0641	178
117.0976	188
117.8643	8
118.1767	8
118.4	6
119.0586	155
120.9	4
121.1687	5
121.5	1
122.8	1
123.1	1
123.3	1
124.9	1
125.15	1
126.21	3
128.1084	323
129.0962	311
130.1481	106
131.157	140
131.7	1
132.11	6
133.1891	26
134	1
134.2	1
135.1333	2
135.4	1
136.9	1
137.3	1
137.6	1
138.2	1
139.0857	16
140.15	6
141.1073	109
142.1019	106
143.1135	153
144.1324	30
145.1366	61
145.8	1
146.1333	2
146.6833	2
147.2229	10
149	1
149.4	1
150.3	1
150.7	1
150.99	3
151.2	1
151.4	1
152	5
153.0314	29
155.0862	80
156.103	28
157.1829	66
159.1196	26
160.175	1
160.4	1
160.7	1
160.925	1
161.2	2
161.4	1
162.1	1
163.25	1
163.75	1
164	1
164.3	1
164.7	5
165.0684	16
165.75	3
166.3	1
167.1558	15
168.1651	12
169.1234	39
171.1256	33
172.1	2
173.2667	5
173.9	1
175.1	1
175.3	1
175.6	1
176.2	1
177.1	1
177.3	1
177.6	1
178.0667	3
178.9	2
179.2	1
179.55	1
179.9	1
180.375	1
181.025	7
181.9	1
182.1	1
182.4111	5
183.0962	7
184.125	5
185.1627	29
186	1
186.95	1
187.375	2
188.95	1
189.2	1
189.4	1
189.95	1
190.4	1
190.9	1
191.4	1
191.7	1
191.9	1
192.1	1
192.6	1
192.85	1
193.1	1
193.3	1
194.2	1
195.0333	2
195.4	1
196.075	1
196.4	1
197.2	8
198.1333	2
198.5	1
199.2875	5
199.5125	2
200.0167	7
201.3333	2
203.05	1
203.8	1
204.1	1
206	1
207.25	1
207.5	1
208.3	1
209.3	1
210.2	1
210.4	1
211.25	2
211.6	1
212	1
212.2	1
212.5	1
212.8	1
213.1667	2
213.5	1
213.9	1
216.8	1
221.3	1
223.175	1
224.1957	13
226.1578	84
227.15	1
227.55	1
229.05	1
239.2	1
251.8	1
252.3	1
252.7	1
253.2	1
253.6	1
255.15	1
255.5	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00220; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=255.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 229
37.6	1
39.05	2
40.1	1
41.1	22
41.7	1
41.95	1
43.24737	13
44.4	1
44.7	1
45.1	1
50.5	1
50.8	1
51.1	1
51.3	1
51.5	1
52	1
53	5
53.3	4
55.08566	180
56.54	2
57	8
57.6	1
58.75	1
59.25	1
60.2	1
62	1
63.7	1
64.4	2
65.16666	10
67.13046	427
69.09405	86
70.1	1
70.9	1
71.2	2
73.2	1
73.5	1
73.8	1
74.3	1
74.6	1
75.45	1
77.0583	160
79.06102	602
81.10772	609
82.07143	2
83.13036	19
84.5	1
86.4	1
86.65	1
86.9	1
87.3	1
88.35	1
88.75	1
91.06508	834
93.10241	536
95.07776	367
96.05	1
96.4	1
96.75	1
97.05	3
97.5	1
101	1
101.55	1
101.9	1
103.0651	50
105.0635	999
107.0342	140
107.825	1
108.1	2
109.1307	65
112.7	1
113.1	1
113.84	3
115.0363	100
117.1066	267
119.0829	311
120.1	2
121.1016	42
121.85	1
123.23	3
124.5	1
125.2	1
125.65	1
125.925	1
126.4	2
127	14
128.1043	205
129.1054	328
130.2007	102
131.1502	335
133.1545	99
134	1
134.3	1
134.7	2
135.09	14
136.2	1
138.05	1
138.7	2
138.9636	7
139.3	4
139.675	1
139.9	1
141.1722	61
142.1168	140
143.088	272
144.1488	74
145.1114	245
147.1429	76
148.1	1
148.3	1
148.7	1
149.1	2
149.6	1
149.8	1
150	1
150.6	1
150.8	1
151.25	1
151.5	1
152.1278	6
153.2059	12
154.0231	9
155.0749	60
156.1052	53
157.1717	171
159.1327	112
161.1464	23
162.8	1
163.2	1
163.9	1
164.3	1
164.9	3
165.26	7
166.2	3
167.2065	11
168.0063	5
169.0801	63
171.0633	82
172.0706	12
173.1482	38
174.45	1
175.2111	6
175.6	1
175.9	1
176.1	1
176.4	1
177.5	1
177.96	2
178.9	3
179.11	3
180.0667	2
180.6	1
181.1313	11
182.3571	5
183.2315	37
185.2028	85
186.0182	4
186.3385	4
187.2458	16
188.1	1
189.35	1
189.6	1
190	1
191.9	1
192.2	1
192.5	1
192.7	1
192.9	1
193.2	2
193.6	1
194	1
194.2	2
194.7	2
195.1	3
195.8	2
196.3	3
197.1952	29
198.22	12
198.7	4
199.2296	55
200.1263	13
201.05	4
204.8	1
205.5	1
205.9	1
206.9	1
207.3	1
207.5	1
208	1
208.2	1
208.5	1
208.7	1
209.2	1
209.4	1
209.9	1
211	4
211.3	16
212.2	2
213.2081	21
214.2	1
214.4	1
215.1	1
218.9	1
221	1
221.5	1
222.7	1
222.9	1
223.4	1
224.0167	2
226.1375	109
227.3182	15
228.05	1
237	1
237.2	1
237.7	1
238	1
238.6	1
239.0333	2
239.5	1
240.2235	6
240.6	1
241.1	1
251.6	1
252.1	1
252.6	1
253.1	1
254.2	1
254.7	2
255.3133	20
256.1	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00221; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=255.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 226
38.8	1
39.2	1
40.25	1
40.5	1
41.05	11
42.2	1
42.5	1
43.01111	8
43.325	4
45.2	1
50.9	1
51.3	1
51.8	1
52.2	1
52.5	1
53	1
53.2	3
53.9	1
55.09407	109
56.4	1
56.8	5
57.1	8
58.8	1
59.1	1
62.9	1
63.2	1
64.5	1
64.7625	4
65.4	3
65.8	2
67.14162	388
69.14056	132
70.1	1
70.8	1
71.12	5
71.5	1
72.1	1
73.1	1
75.05	1
75.5	1
75.7	1
76.16666	3
77.02958	66
77.8	5
79.05062	449
81.12027	861
83.13125	59
84	1
84.2	1
84.5	1
84.7	1
85	1
85.25	1
86.5	1
86.9	1
87.7	1
88.6	1
89.6875	4
91.06439	534
93.11777	728
95.07165	730
96.2	2
97.2	8
101.5	1
102.05	2
102.4	1
103.0885	24
105.0505	999
107.0429	436
107.8	2
108.0125	4
109.1101	211
110	1
110.4	1
110.7	1
110.95	1
111.225	2
113.2	1
113.6	1
114.2	1
115.145	28
117.1042	262
119.0807	390
121.1343	183
121.7	1
121.9	1
122.1	1
122.4	1
123.07	37
125.2	1
126.1	1
126.4	1
126.725	4
127.2	12
128.0872	79
129.1091	204
131.1576	496
133.1347	250
135.1232	88
136.5	1
136.9	1
137.4	2
137.9	1
138.5	1
139.2286	6
139.9	2
143.0995	351
145.1126	640
147.1568	334
149.0089	26
149.75	1
150.95	1
152.1778	4
153.0429	6
153.3	3
153.8	3
154.2429	6
155.1625	37
156.2191	19
157.1523	243
159.126	607
161.1579	203
161.8	2
162.4	1
162.75	1
163.18	5
163.55	1
164.4	1
165.1187	7
165.8	2
166.36	2
166.9214	6
167.2	5
167.7875	4
169.117	22
171.1148	293
172.3	8
173.22	241
174.3167	6
175.1149	43
177	1
177.2	1
177.5	1
177.85	1
178.2	1
178.5	1
178.7	1
179.2643	6
180.38	5
181.2	6
182.1	5
182.3	5
183.1229	67
185.1378	280
186.0778	17
187.1948	72
187.9	1
188.2	1
188.6	2
189.1526	9
190.9	1
192.3	1
193.0333	3
193.8	1
194.2	2
195.1	5
195.3	5
196.0455	5
197.1829	38
199.1906	356
200.1892	34
201.4	6
202.2	1
203	1
204	1
204.2	1
204.4	1
204.8	1
205.1	1
206.5	1
206.95	1
207.5	1
207.9	1
208.2	1
208.4	1
208.8	2
209.04	5
209.3	3
209.9	1
210.2	1
211.2038	49
212.225	7
213.2173	139
214.1	6
220.5	1
221	1
221.4	1
222	1
222.4	2
222.7	1
223.3	3
223.9	2
224.3	1
226.1354	146
227.1906	108
228.1	1
229.2	1
232.9	1
236.9	1
237.3	1
237.7	1
238.1	1
238.3	1
239.06	5
240.4123	30
251.5	1
251.75	1
252.2	1
252.6	1
252.8	1
253	2
253.2	4
255.3301	436
256.15	2
256.5	1
259.5	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00222; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=255.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 207
40.8	1
41.1	1
43.2	1
44.75	1
47.1	1
52.9	1
53.2	1
53.4	1
53.7	1
54.25	1
55.14706	5
55.9	1
56.4	1
56.6	1
56.9	1
57.4	1
59.1	1
65.15	1
65.45	1
65.975	1
67.15938	30
68.1	1
69.1463	15
70.1	1
70.5	1
70.9	1
71.2	1
72.6	1
76.2	1
76.4	1
77.11538	4
77.9	1
79.075	45
81.11444	158
82	1
83.09394	18
83.8	1
85.15	1
85.5	1
86.7	1
88	1
89.5	1
89.99	1
90.3	1
91.04888	48
91.8	1
93.06388	101
95.04884	164
96.225	1
97.07059	5
97.8	1
99.6	1
102.2	1
102.5	1
103.3	1
103.6	1
105.0191	140
107.0384	141
107.9	1
109.138	61
110	1
110.7	1
111.1	1
111.375	1
112.8	1
114.2	1
114.9625	1
115.8	1
116.2	1
117.1253	27
119.0832	85
120.1	1
121.0949	72
122.9286	10
124.4	1
124.8	1
126.6	1
126.8	1
127.2	1
129.1357	19
131.1479	76
133.1335	101
134.1778	1
135.0824	45
136.45	1
137.1258	4
138.5	1
139.2	1
139.9	1
140.4	1
140.8167	1
141.2	1
142.15	7
143.0993	42
145.1217	198
147.1453	151
148.3	1
149.0981	28
150.1	1
151.2333	1
151.8	1
152.1	1
152.3	1
152.7	1
152.9	1
153.2833	1
153.55	1
154.1	1
154.3	1
155.1941	5
155.9625	2
157.1465	53
159.1337	304
161.1394	127
162	1
163.1724	8
164.1	1
164.9667	1
165.3	1
165.5	1
165.8	1
166.2	1
166.8	1
167.0875	1
168.1	1
168.9667	2
169.2917	2
171.1165	84
171.9	1
172.2937	2
173.1943	142
175.1745	43
176	1
176.2	1
176.5	1
177	1
177.3	1
177.6	1
178.275	1
178.875	1
179.3	1
179.75	1
180.2	1
181.0875	2
181.75	1
182.24	1
183.146	5
183.6	1
185.1498	138
187.1656	41
188.2	1
189.1417	10
190.5	1
192.2	1
192.7	1
193	1
193.2	1
193.5	1
193.875	1
194.225	1
195.1344	9
196	1
196.23	1
197.2391	6
199.2069	255
201.2797	9
202.8	1
203.6	1
203.95	1
205.25	1
205.8	1
207.125	1
208	1
209.1778	2
209.9	1
210.275	1
211.114	8
213.2216	95
214.2	2
214.9	1
215.4	1
216.8	1
221.9	1
223.19	8
223.85	1
224.15	1
224.5	1
226.1313	11
227.2259	72
234.9	1
235.1	1
236.8	1
237.18	1
237.5	1
238.2	1
238.8	1
239.025	1
239.4	1
240.2894	9
241	1
251.15	1
251.45	1
252.35	1
253.3786	4
255.3261	999
256.6	1
257	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00223; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=255.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 211
41	1
43.4	1
54.6	1
54.8	1
55	1
55.31667	1
57.3	1
64.2	1
65.1	1
65.3	1
65.7	1
67.07586	1
67.8	1
68.3	1
69.3	1
69.6	1
70.5	1
71.05	1
74.8	1
77.2	1
77.4	1
78.1	1
78.86875	1
79.2	1
81.11747	13
82.55	1
83.275	1
84.9	1
85.3	1
86.8	1
89.3	1
89.9	1
90.3	1
90.5	1
90.97222	2
91.9	1
93.04405	3
94.0375	1
95.03585	13
96.25	1
96.5	1
96.84375	1
97.1	1
97.40834	1
100.8	1
103.3	1
103.5	1
104.1	1
105.0307	12
106.025	1
107.0343	15
107.8	1
109.1215	8
110.35	1
110.6	1
111	1
113	1
115.1	1
115.4	1
115.7	1
117.1676	1
117.975	1
119.0537	4
119.9	1
121.1545	9
121.8	1
122	1
123.0932	4
124.2	1
124.9	1
125.2	1
126.6	1
128.2	1
128.4	1
129.1667	1
129.8833	1
131.0922	6
133.181	10
134.3625	1
135.1398	7
136.15	1
137.23	1
137.5	1
139.2	1
140.5	1
140.7	1
141	1
141.4	1
142.2	1
142.9958	2
143.9636	1
145.093	34
147.1178	19
148.3	1
149.1419	6
150.3	1
151.275	1
152.7	1
153.3	1
154.4	1
154.8	1
155	1
155.4	1
155.7	1
156	1
156.2	1
157.2459	2
157.875	1
159.1327	43
161.1313	24
163.2211	2
164.9	1
165.1	1
165.3	1
165.9	1
166.65	1
167.1	1
167.7	1
167.9	1
168.4	1
168.9	1
169.3	1
169.8	1
171.1387	6
173.1951	25
175.1659	7
176.8	1
177.2	1
177.4	1
177.6	1
179.15	1
180	1
180.25	1
181.0778	1
182.4	1
182.9	1
183.33	1
184.3125	1
185.1453	13
186.225	1
186.5	1
187.1779	8
188.15	1
188.6	1
189.35	1
191	1
191.4	1
192.6	1
193.2	1
193.4	1
193.9	1
194.2	1
194.4	1
194.6	1
195.1704	1
196.3	1
197.02	1
197.38	1
197.7	1
199.2023	39
200.121	2
200.5	1
201.2409	2
204.9	1
205.15	1
205.6	1
207.3	1
208.1	1
208.875	1
209.2182	1
210.45	1
210.9	1
211.2	1
211.9714	1
213.2229	22
214	1
214.6	1
218.9	1
219.5	1
221.2	1
222	1
222.3	1
223.0373	3
223.6	1
224.2	1
224.4	1
224.8	1
225.1	1
225.375	1
225.9	1
226.3242	1
227.2439	17
228.2	1
235.4	1
236.2	1
236.525	1
237.275	2
238.2	1
238.4	1
239.2	1
239.4	1
239.8	1
240.1	1
240.379	1
243.6	1
247.8	1
251.05	1
251.9	1
252.4	1
255.3163	999
257	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.2
PRECURSORTYPE: [M-2H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00224; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=255.2, PrecursorType=[M-2H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 179
34.4	1
68.8	1
78.7	1
79.9	1
80.4	1
80.8	1
81	1
81.2	1
81.4	1
83.1	1
84.5	1
90.8	1
92.2	1
92.9	1
93.1	1
93.35	1
94.65	1
95.03333	1
95.4	1
95.7	1
95.9	1
96.9	1
97.1	1
103.8	1
104.5	1
105.06	1
105.6	1
105.9	1
106.1	1
106.5	1
107	1
107.3167	1
108.7	1
109.3	1
109.6	1
110.7	1
111	1
111.25	1
113	1
116.85	1
117.2	1
117.6	1
118.7	1
118.9	1
119.15	1
120.25	1
120.8	1
121.0538	1
122.5	1
123.2	1
127.3	1
128.4	1
129.05	1
129.6	1
130	1
130.5	1
130.875	1
131.1	1
132.3	1
132.6	1
133.1125	1
134.9	1
135.1	1
135.3	1
136.7	1
136.9	1
137.4	1
139.1	1
141.1	1
142.35	1
142.6	1
143.1	1
143.6	1
144.1	1
145.1385	3
145.9	1
146.3	1
147.1269	2
148.2	1
148.4	1
149	1
149.2	1
149.4	1
149.7	1
150.7	1
151.15	1
155.5	1
155.8	1
156.7	1
157.2286	1
157.8	1
158	1
158.25	1
158.5	1
159.1153	3
160.6	1
161.05	1
162.1	1
162.8	1
163.275	1
166.7	1
169	1
169.4	1
171.2	1
171.8	1
172.425	1
173.0581	1
174.9889	1
177.6	1
181	1
181.3	1
183.1	1
184.4	1
185.05	1
185.4	1
186.1	1
186.5	1
187.2	1
187.5	1
188.2	1
188.75	1
189	1
189.2818	1
194.7	1
194.9	1
195.4	1
196	1
196.7	1
196.95	1
197.2	1
197.4	1
197.7	1
198.15	1
198.4	1
198.67	1
199.1763	4
200	1
200.55	1
200.8	1
201.2769	1
201.7	1
209.3	1
210.85	1
211.3	1
212.15	1
212.5	1
212.9438	1
213.3517	2
213.9	1
214.35	1
218.9	1
222.5	1
223.2333	1
224.6	1
225.1	1
225.7	1
226.2	1
227.1	1
236.7	1
237.1	1
237.4	1
238	1
238.2	1
238.55	1
239.3	1
239.85	1
240.5	1
251.1	1
251.6	1
251.9	1
253.1	1
253.3	1
253.6222	1
255.3159	999
256.5	1
256.8	1
257	1
273.2	1
275.8	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 305.4
PRECURSORTYPE: [M+15]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00225; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=305.4, PrecursorType=[M+15]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 293
39	1
40.05	1
40.6	1
41.12903	22
41.8	1
43.02059	24
43.8	1
44.35	1
44.93333	4
45.3	9
51.05	1
51.4	1
51.6	1
52.1	1
52.7	4
53.17742	22
55.09194	401
57.1	21
58.3	1
59.07678	20
62.5	1
63.2	1
63.9	1
64.1	1
64.4	2
64.7	4
64.9	5
67.12732	368
69.16527	94
71.07396	61
72.1	1
72.3	1
72.5	1
72.7	2
73.075	6
73.4	1
73.7	1
74.4	1
74.6	1
75.1	1
75.5	1
77.0693	255
79.04797	999
81.11636	857
82.5	3
83.13333	37
85.09355	402
87	1
87.4	1
87.8	1
88.6	1
88.85	1
89.3	1
91.07338	554
93.12538	426
95.07524	186
96.2	1
97.14038	37
97.8	1
98.2	1
98.4	1
98.7	1
99.05	1
99.5	1
100.3	1
101.05	1
101.7	1
101.9	1
102.2	1
103.0516	22
105.0846	541
107.0339	136
108.29	4
109.1372	62
109.8	1
110.2	1
111.1333	13
111.9	1
112.6	1
113.1	1
113.6	1
115.0303	32
117.096	163
119.052	178
121.1082	35
122	1
122.7	2
122.9889	6
124.45	1
124.8	1
125	1
125.4	1
126	1
126.2	1
126.45	1
127.2118	6
128.1253	63
129.0752	96
131.1343	161
132.17	4
132.4	3
133.1242	59
133.8	1
134.1	1
134.3	1
135.2191	15
135.9	1
136.3	1
136.7	1
137	2
137.3	1
138.1	1
138.4	1
138.65	1
139.3	1
139.6	1
140	1
140.2	1
140.4	1
140.7	4
141.2269	19
142.0701	55
143.0707	88
145.0741	141
146.06	4
146.4	2
147.0531	18
147.9	1
148.15	1
148.4	1
149.12	4
150.8	1
151.35	1
152	1
152.5	1
152.9	2
153.5	1
154.025	3
154.45	2
155.1474	14
157.2308	42
158.1389	6
159.1487	58
160.28	4
161.0821	10
162.05	1
162.3	1
162.6	1
162.95	1
163.3	1
163.9	1
164.2	1
164.6	1
165.05	2
165.7	1
166.1	1
166.5	2
166.9167	2
167.8	1
168.025	1
168.4	2
169.1706	18
169.8	2
170.0333	4
171.1076	38
172.1	3
173.1625	17
173.975	1
174.2	1
174.4	1
174.9	1
175.1	1
175.3	2
176.2	1
177.2	1
177.4	1
177.7	1
178.1	1
178.3	1
178.5	1
178.8	1
179.9	1
180.1	1
180.3	1
181.1	1
181.5	1
181.7	1
182.175	1
182.6	2
183.2	4
183.4	3
183.8	1
184.2	2
184.425	3
185.1447	14
185.7	1
186.275	1
186.9	1
187.2579	7
188.1	1
188.7	1
189.11	7
190.7	1
191	1
193.1	1
193.3	1
194.8	1
195.3	1
195.6	1
196	1
196.2	1
196.4	1
197	2
198.375	1
198.96	4
199.2167	4
199.7	1
200.475	3
201.075	1
201.3	1
201.5	1
201.925	1
202.2	2
202.95	1
203.4	1
203.7	1
204.1	1
204.35	1
204.9	1
205.3	1
205.8	1
206.9	1
207.2	1
208.2	1
210	1
211.14	4
211.7	1
212.5	2
212.8	1
213.2	1
213.5	2
213.95	1
214.2	1
214.6	1
215.2364	4
215.7	1
216.05	1
216.4	1
216.7	1
217.45	1
218.2	1
218.45	1
218.8	1
219.25	1
219.5	1
221	1
225.3	4
225.95	1
227	1
227.2	1
227.4	1
227.85	1
228.9	1
229.2	1
229.8	1
230.3	1
230.7	1
230.9	1
231.3	1
231.7	1
232.2	1
234.3	1
238.3	1
239.4	1
240.3	1
241.8	1
242.8	1
243.4	1
243.8	1
244.4	1
244.6	1
247	1
251.9	1
255.2	1
255.55	1
261.2	1
261.6	1
273.3	1
274.7	1
276	1
288	1
303.1	1
303.7	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 305.4
PRECURSORTYPE: [M+15]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.8209
IONMODE: Positive
Links: MassBank FFF00226; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=305.4, PrecursorType=[M+15]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 304
39	1
39.2	1
40.2	1
40.4	1
41.1421	9
41.7	1
42	1
43.03556	21
44.05	1
44.3	1
44.65	1
45.05	8
50.1	1
51	1
51.8	1
52.15	1
52.7	2
52.9	1
53.2	3
55.11848	316
57.02572	16
58.1	1
59.13571	13
62.7	1
63.1	1
63.9	1
64.6	1
65.22	5
67.12242	214
68	2
69.07514	83
69.9	1
71.10333	57
71.7	1
72.15	1
72.45	1
72.7	1
72.9	2
73.22857	3
74.9	1
75.4	1
75.8	1
77.07279	69
79.05525	552
81.13142	999
83.15067	71
85.10214	925
86.3	1
86.5	1
87.7	1
89.6	4
89.9	2
91.08078	397
93.10294	513
95.05955	415
96.5	4
97.0798	47
98.3	1
98.96667	3
99.8	1
101.3	1
102	1
102.3	1
103.1053	18
105.0612	779
107.0534	356
108	3
109.1074	139
110	1
110.3	1
110.5125	4
111.0259	25
112	1
112.2	1
112.6	1
112.8	1
113.3	5
113.7	1
114.1	1
114.3	1
114.6	3
114.9857	13
115.4	6
117.0812	160
119.0842	297
121.0968	119
121.8	1
122.9409	10
123.2071	7
123.95	1
124.2	1
124.7	1
124.95	1
125.2	1
125.6	1
126.6	1
127.0895	9
128.1755	44
129.1	76
131.1737	253
133.1227	174
133.9	2
135.1449	74
136.2	1
136.5	1
137.0417	6
137.3	3
137.8	1
138.15	1
138.4	1
138.6	1
138.9	1
139.3	1
139.5	1
140	1
140.2	1
141.06	9
141.47	5
143.099	90
145.1394	329
145.95	7
147.2157	117
148.2	1
149.0579	18
149.9	1
150.2	1
150.95	3
151.5	1
152	1
152.2	1
152.6	1
152.96	2
153.35	1
154.1	1
155.096	24
157.1844	115
159.1429	218
160.1	5
160.4	5
161.1783	65
162.1	1
162.6	1
163.1	6
164.3	1
164.6	1
165.1	2
165.6	1
165.85	1
166.4	1
166.8	1
167.1	1
167.4	1
167.9	2
168.7	2
169.1867	14
169.9545	5
170.2	3
171.1264	93
171.9667	6
173.2612	113
174.125	2
175.4	5
176.6	1
176.8	1
177.125	4
177.5	1
177.7	1
178	1
178.2	2
178.7	1
179	1
179.4	2
180.5	1
180.8	1
181	1
181.3	1
181.85	1
182.2	1
182.5	1
183.1087	11
184.2211	18
185.2013	73
186.1889	8
187.1788	31
189.3	8
190.275	2
190.8	1
191	1
191.3714	3
192.8	1
193.1	1
194.2	1
194.8	1
195	1
195.225	2
195.9	1
196.3	1
197.24	9
199.1845	91
200.104	12
201.0292	11
201.5063	8
201.8	1
202.1	1
202.36	2
203.025	2
203.3	1
203.6	1
204.8	1
205.2	1
205.4	1
205.7	1
206	1
206.6	1
207.25	1
209	1
209.45	1
210.1	1
210.5	1
211.175	8
211.9	1
213.2516	29
214.5	4
215.2889	25
216.1	1
216.4	1
216.975	2
217.4	1
217.8	1
218	1
218.3	2
218.9	1
219.2	1
219.4	1
219.6	1
220.8	1
221.6	1
222.2	1
223.1	1
223.3	1
225.4833	3
226.35	3
227.3	4
228.95	1
229.4	3
230.1	1
230.5	1
230.85	2
231.1	2
232.2	1
232.925	2
233.5	1
234	1
234.45	1
236.3	1
238.85	1
239.3	1
239.6	1
240.1	2
240.3	1
241.5	1
241.9	1
242.2	1
242.4	1
242.65	1
243.3	2
243.6	1
244.2	1
244.4	1
244.6	1
245.175	2
245.4	1
245.9	1
247	1
247.3	2
247.5	1
248.9	1
249.7	1
252.7	1
254	1
254.35	1
255.3238	20
257.2	1
259	1
259.3	1
260.9	1
261.9	1
262.2	1
269.1	1
270.95	1
272.2	1
272.9	1
273.3	1
273.9	1
274.8	1
275.8	1
276	1
276.35	2
277.1	1
277.35	1
289.3	1
302.3	1
305.1	1
305.6	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 305.4
PRECURSORTYPE: [M+15]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00227; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=305.4, PrecursorType=[M+15]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 319
39.4	1
40.6	1
40.8	1
41.3	1
43.08261	8
44.6	1
44.9	1
45.1	1
45.35	1
50.2	1
50.6	1
50.95	1
51.4	1
52.3	1
52.85	1
53.2	1
53.4	1
55.09044	91
56	1
56.88333	6
57.4	4
57.8	1
58.25	1
58.98	7
63.8	1
64.65	1
65.1	1
65.36667	2
65.6	1
67.1	133
68.37143	5
69.11667	48
70.03333	2
71.07241	39
72	1
73.17647	6
75.1	1
77.1	16
79.00309	194
81.09783	584
82	3
82.5	5
83.11687	55
85.09079	999
86.14	2
86.4	1
86.7	1
86.9	1
88.4	1
88.7	1
89.1	1
91.0485	133
93.1028	262
95.07197	281
96.025	1
96.4	2
97.16475	46
98.9	4
99.2	2
99.4	1
101.9	1
102.2	1
102.5	1
102.8	1
103.175	1
103.8	2
105.0403	200
105.8	2
107.0781	170
109.1082	73
110	1
110.575	1
111.103	22
111.7	1
111.9	1
112.1	1
112.5	1
113.235	7
114.4	1
115.1	2
115.8	1
117.0895	57
118.2	8
119.0691	183
119.9	3
121.1262	165
121.75	2
122.3429	5
123.0441	39
124.05	1
124.4	1
125.0875	5
125.5	1
125.7	1
126.6	1
127.1	1
128	3
129.0764	37
129.96	7
131.1201	163
133.1457	156
135.1508	109
135.95	1
136.5	1
137.0871	10
138.05	1
138.6	1
138.9	2
139.1833	4
140.3	1
140.95	1
141.4	3
142.1	4
143.101	64
145.1307	263
145.9444	6
147.1819	138
147.9	2
149.1795	26
150.1	1
150.3	1
151.2148	9
152.8	1
153.25	1
153.6	1
154.1	1
154.4	1
155.1	4
155.575	1
156.1429	5
157.1438	59
159.1494	267
159.9	1
161.1665	180
161.9	1
162.4	1
163.0675	13
163.7	1
164.1	1
164.3	1
164.5	1
165.1387	10
165.7	1
166.05	1
166.4	1
167.1	1
167.4	1
168.1	1
168.5	1
169.1	6
171.0944	107
173.1834	209
173.9	1
175.1593	45
177.0818	7
177.9	1
178.2	1
178.4	1
178.9714	2
179.4	2
180	1
180.4	1
180.95	1
181.3	1
182.075	1
182.4	2
182.9	1
183.2	2
183.4	3
185.1647	100
186.0118	11
187.2141	62
188	1
188.4	2
189.2386	38
190.1	1
190.475	1
191.1333	6
191.5	2
191.7	1
192.3	1
193	1
193.3	1
193.7	1
194.85	1
195.1	1
195.4	1
195.9	1
196.1	1
196.3	1
196.8	2
197.0429	5
197.4	1
198.1583	4
198.4	2
199.2339	126
200.1	4
201.1788	61
202.2	2
203.0222	3
203.325	1
203.6	1
203.8	1
204.1	1
204.4	1
205	1
205.25	2
205.85	1
207.1	1
207.3	1
209.1	1
209.35	1
210.5	1
211.1	1
211.45	2
212	2
213.2189	53
215.204	91
216.3	1
216.5	1
217.0889	6
217.6	2
218.1	1
218.4167	2
218.7	1
219	1
219.3	1
220.45	1
221.2	1
221.45	1
223.2	1
224.2	1
224.9	1
225.275	1
225.6	1
226.1	2
226.5	2
227.2935	10
228.25	1
228.5	1
229.2867	10
231.1739	8
231.9	1
232.25	1
232.6	1
232.9625	3
233.34	7
233.9	1
234.175	1
235.3	1
235.5	1
236.3	1
236.95	1
239.3	1
239.9333	2
240.475	3
240.8	1
241.06	2
242.2	1
242.8	1
243.2	1
243.5	1
244	1
244.2	1
244.9	1
245.24	3
245.9	1
246.9	1
247.25	1
247.55	1
249	1
249.3	1
251.4	1
252.7	1
253.14	2
253.525	1
253.9	1
254.1	1
255.3114	222
256.1	1
256.4	1
257.1	1
257.3	1
257.5	1
258.1	1
259	1
259.4	1
260.1	1
260.8	1
261.1	1
261.3	1
262.2	1
262.4	1
262.6	1
271.4	1
272.2	1
272.5	1
272.9	2
273.4294	11
274.5	1
275.4	1
276	1
276.4	1
277	1
277.3	1
277.6	1
286.6	1
287.2	1
287.45	1
288.8	1
289.45	1
289.8	1
290.05	1
290.3	1
303.2	1
303.9	1
304.1	1
304.45	1
305.3436	37

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 305.4
PRECURSORTYPE: [M+15]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00228; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=305.4, PrecursorType=[M+15]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 327
38.9	1
40.5	1
40.9	1
42.7	1
43	1
44.4	1
44.8	1
45.2	1
45.4	1
53	1
53.2	1
53.7	1
54.6	1
55.06364	11
56.8	1
57.275	1
59.025	1
59.3	1
65.2	1
67.12241	19
68	1
68.3	1
68.88334	4
69.28125	5
69.75	1
70.2	1
70.6	3
71.14615	9
71.6	1
72.5	1
72.9	2
73.1	2
75.6	1
76.6	1
77	2
77.2	2
78	1
79.028	25
81.14309	263
82	1
82.3	1
83.07838	24
85.06588	558
86.1	1
89.7	1
89.9	1
90.1	1
91.08077	34
91.84	2
93.03859	79
95.06016	163
96.1	1
97.09516	41
97.9	1
98.2	1
99.02222	3
102	1
102.3	1
102.8	1
103	1
103.6	1
104.15	3
105.03	127
107.0586	159
107.7	2
108	2
109.092	115
110	1
110.4625	3
111.1424	19
111.8	1
112.3	1
112.5	1
112.8	2
113.4	3
113.6	1
113.9	1
114.7	1
115	1
115.3	1
115.6	1
116.3	1
117.2316	12
118.2364	4
119.0678	84
120	3
121.1103	89
122.2167	2
123.0424	22
123.9	1
124.15	1
124.65	2
125.15	5
126	1
127.6	1
128.1	1
129.0222	6
130.24	3
131.1117	56
132.025	3
133.1389	94
134.1	1
134.3	2
135.1522	75
137.1189	29
138	1
138.6	1
138.8	1
139.2143	5
140.7	1
141	1
141.3	1
141.7	1
142.1	1
142.45	3
143.0368	12
143.3056	6
143.8	3
144.0765	6
145.0793	245
145.9	2
147.1708	167
148.1	1
148.3	1
149.146	37
150.8	1
151.18	7
152.5	1
152.8	1
153.375	1
154.5	1
154.8	1
155.4	1
155.6	1
156	1
157.12	16
158.1	2
159.1139	303
161.1408	202
162.2	1
163.1931	33
163.9	1
164.1	1
164.35	1
165.1278	12
166.2	1
166.5	1
166.95	1
167.8	1
168.2	1
168.4	1
168.75	1
169.15	1
169.7333	2
170	1
170.3	2
171.1088	59
171.8	2
173.1949	192
174.1	1
175.1744	59
176.3	1
176.5	1
176.7833	6
177.2348	30
178.1	1
178.3	1
178.8	1
179.1222	6
179.8	1
181.2	1
182.1	1
182.7	1
182.96	2
183.7	1
183.96	3
185.1679	126
185.9846	4
187.1603	41
188	1
189.243	52
190	1
190.4	1
191.0903	13
192.5	1
193.2333	2
193.5	1
194.1	1
194.3	1
194.9	1
195.3	1
196.2667	2
196.9	1
197.2364	4
197.55	1
197.9375	5
199.2017	195
201.18	200
202.4	1
203.1737	12
203.9	1
204.15	1
205	3
205.2643	5
206	1
206.4	1
206.8	1
207.1	1
209.1	1
209.3	1
209.5	1
209.9	1
210.3	1
210.9	2
211.9	1
212.4	2
213.2449	96
214.26	3
215.2213	166
216.2	1
216.4	1
217.1944	24
218	1
218.2	1
218.7	1
219	1
219.2	1
219.5	1
220	1
221.2	1
221.5	1
222.1	1
222.4	1
222.9	1
223.1	1
223.3	1
225	1
225.3	1
226	1
226.36	3
227.2907	28
228	1
229.2421	56
230.4	1
231.2	20
232	1
232.2	1
233.225	41
234.1	1
234.45	1
234.8	1
235.2	1
235.5	1
237.55	1
238.2	1
239.3	1
239.8	1
240	2
240.4125	3
241.4	1
243	1
243.6	1
243.95	1
244.3	1
245.2143	5
245.85	1
246.3	1
246.5	1
247	1
247.4	1
247.8	1
248.25	1
248.7	1
248.9	1
249.3	1
249.5	1
249.7	1
250.8	1
251.1	1
251.4	1
252.8	1
253.25	2
254	2
255.3217	999
256.55	1
257.5	1
257.8	1
258.1	1
258.45	1
258.95	1
259.2	1
259.4	1
261	1
261.225	1
261.9	1
262.2	2
262.5	1
262.9	1
263.2	1
269.2	1
269.65	1
271.2	1
271.4	1
271.6	1
272.4	1
273.3427	135
274.4	2
274.8	1
275.2	1
276	1
276.2667	2
277	2
277.5	1
279.7	1
287.2615	4
287.9	1
289.1	1
289.4	1
290.1	1
290.3	1
290.6	1
303.1	1
303.3	1
304.05	1
304.3	1
305.3954	503
306.5	1

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 305.4
PRECURSORTYPE: [M+15]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00229; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=305.4, PrecursorType=[M+15]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 265
41.2	1
54.8	1
55.1	1
55.5	1
64.6	1
66.4	1
66.8	1
67.4	1
68.8	1
70.6	1
70.85	1
71.1	1
71.4	1
72.6	1
73.2	1
77.2	1
78.2	1
78.95	2
79.3	1
79.5	1
79.8	1
80.99167	10
81.22692	11
82.8	1
83	1
83.4	1
83.7	1
85.06049	33
89.2	1
89.9	1
90.1	1
90.3	1
90.5	1
91	5
91.2	5
91.8	1
92.2	1
93.06667	2
93.4	1
94.4	1
94.78334	2
95	3
96.2	1
96.4	1
97	1
97.2	1
99.05	1
102.3	1
103.3	1
103.8	1
105.0609	45
106.15	1
106.9786	11
108	1
108.5	1
109.095	8
110.6	1
110.975	2
111.25	1
112.2	1
113.1	1
115.2	1
116.3	1
117.2	1
117.9	1
119.1308	11
119.8	1
120.2	1
120.7	2
121	8
122	1
123.18	4
124.8	1
125.05	1
128.8	1
130.65	2
131	2
131.3	2
131.7	1
133.1429	6
134.1	1
134.9353	7
135.3	4
135.8	1
136.3	1
136.9786	6
139.1	1
142.4	1
143.2	1
143.6	1
144.2	1
145.0477	35
146.2	1
147.2278	15
148.7	2
149.0462	5
149.3833	2
150.2	1
150.7	1
150.9	1
151.1	1
153.4	1
154.5	1
154.9	1
155.3	1
155.5	1
156	1
156.4	1
156.6	1
156.8	1
157.2444	4
157.7	1
159.1569	41
160	1
160.2	1
160.4	1
161.1	28
161.95	1
162.4	1
162.8	3
163.0733	6
163.4625	3
164.4	1
165.075	3
165.4	2
167.1	1
167.4	1
167.8	1
168.5	1
168.9	1
169.1	1
170	1
171.1	6
171.9	1
172.4	1
173.1667	32
174.2	1
175.1154	5
176.5	1
177.2	5
177.5	1
179.4	1
180.4	1
181.075	2
181.85	1
183	1
183.3	1
183.9	1
185.0842	15
185.7	1
186.3	1
186.5	1
187.0857	6
187.6	1
188.2	1
188.6	1
189.2	3
189.5833	2
190.3	1
190.7167	2
191.1286	6
192.4	1
192.95	1
193.8	1
194.9667	2
195.4	1
195.6	1
196.05	2
196.4	1
197.0625	7
198.2444	4
199.1205	32
200.1	1
200.4	1
201.2505	39
201.8	1
202.4	1
202.7	1
203.0667	2
203.4	2
205.2167	2
205.5	1
207.1	1
207.4	1
208.8	1
209.1	1
210.1	2
210.3	1
211.06	4
212.3	2
212.9364	18
213.25	16
214.3375	3
215	9
215.2333	15
217.2937	7
218.1	1
219.2	1
219.45	1
221.5	2
223.1	1
223.3	1
225.1	1
226.3	1
227.18	6
227.9	1
229.192	10
230	1
230.6	1
230.8	1
231.3	4
233.34	12
235.15	1
236.5	1
236.8	1
237.1	1
240.5	1
241.1	1
243	1
243.2	1
244.6	1
244.9	1
245.1	2
245.425	2
246.2	1
246.6	1
247	1
248.9	1
249.3	1
251.1	1
251.4	1
253.3	1
253.5	1
254.2	1
255.3062	274
257.6	1
257.8	1
258.1	1
258.9	1
259.16	2
259.5	1
259.7	1
261.25	2
262.25	1
263.2	1
269	1
269.2	1
269.4	1
272.1	1
272.4	1
272.6	1
273.4031	53
274.1	1
275.4	1
275.9	1
276.1	1
276.45	1
277.15	2
277.4	1
277.7	1
287.11	4
289.9	1
303.2	1
303.6	1
305.3664	999

NAME: Dihydrotestosterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 305.4
PRECURSORTYPE: [M+15]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1
INCHIKEY: InChIKey=NVKAWKQGWWIWPM-FMFZMMAASA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00230; CAS 521-18-6; LIPIDBANK SST0297;
Comment: PrecursorMz=305.4, PrecursorType=[M+15]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 146
80.9	1
81.7	1
84.85	1
85.3	1
90.85	1
91.1	1
99.3	1
104	1
104.8	1
105.1	1
106.4	1
106.8	1
107	1
107.3	1
107.7	1
111	1
112.85	1
118.1	1
118.8	1
120.9	1
121.2	1
122.9	1
123.3	1
130.75	1
132.4	1
133.2	1
133.5	1
134.9	1
135.3	1
135.5	1
137.1	1
137.3	1
144.7	1
145.4	1
145.6	1
146.4	1
146.7	1
147	1
147.4	1
148.5	1
149.3	1
156.8	1
157.4	1
158.5	1
159.075	1
160.55	1
160.9	1
161.2	1
162.9	1
163.1	1
163.6	1
164.8	1
169	1
169.2	1
170.8	1
171.3	1
172.7	1
173.275	2
173.5	1
174.5	1
174.85	1
175.2	1
176.95	1
177.3	1
178.8	1
181.2	1
183.1	1
183.3	1
184.9	1
185.3	1
186.75	1
187.125	1
187.6	1
188	1
189	1
189.425	1
190.4	1
191	1
191.2	1
194.95	1
195.2	1
195.45	1
196.2	1
196.45	1
197.15	1
197.7	1
198.45	1
199.2	3
199.65	1
201.2556	2
205.15	1
209.2	1
210.3	1
210.9	1
211.2	1
211.45	1
212.4	1
212.775	1
213.24	2
214.35	1
215.1	1
215.4	1
217.25	1
220.7	1
221.2	1
221.4	1
227.2	3
229.1	1
229.6	1
231.2	1
232.8	1
233.4	1
235.3	1
235.6	1
236.75	1
237	1
245.4	1
254.1	1
255.1867	19
255.6	7
256.7	1
259.4	1
262.9	1
263.2	1
269.9	1
272.4	1
272.6	1
273.314	21
275.6	1
277	1
277.2	1
277.5	1
286.3	1
287.1	3
287.6	1
288.2	1
288.4	1
291.5	1
302.9	1
303.35	1
303.8	1
304.1	1
305.3811	999
306.4	1
307	1
307.8	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00232; CAS 53-16-7;
Comment: PrecursorMz=271.1, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 254
37.3	1
38	1
38.4	1
39.075	1
39.86	1
41.08893	23
43.0776	139
45.07143	5
46.5	1
46.9	1
47.1	1
50.1	1
50.4	1
51.125	1
53.06313	19
55.07703	113
56.4	1
57.02308	2
57.3	1
58.3	1
58.91667	2
59.4	1
61.2	1
61.7	1
62.1	1
62.35	1
63.14286	1
65.08791	44
67.11697	149
68.1	1
68.3	1
69.12903	16
71.10693	60
71.9	1
72.2	1
72.4	1
73.1	1
73.8	1
74.7	1
75.025	1
77.07048	333
79.04964	506
81.13797	181
82.3	1
82.54	1
83	3
84.3	1
84.88667	3
86.5	1
86.8	1
87.03333	1
87.7	1
88.675	2
91.07572	574
93.12862	55
94.07846	28
95.11405	26
96	1
96.4	1
97.02051	3
97.7	1
98.2	1
98.4	1
98.9	1
99.15	1
99.7	1
99.9	1
100.35	1
103.0756	240
105.0597	999
107.0401	290
108.1	1
109	1
110.2	1
110.5	1
110.8	1
111.1733	1
111.9	1
115.0892	574
116.1215	209
117.1152	65
119.0409	12
121.1082	25
122	1
122.95	1
123.5	1
124	1
124.3	1
124.8	1
127.0858	278
128.0967	351
129.0889	184
131.1277	426
133.1083	487
134.0583	1
134.825	1
135.375	1
136.8	1
137.2	1
137.4	1
137.9	1
138.175	1
139.0646	14
141.1313	326
144.0754	688
146.1833	6
147.1174	11
148.1	1
148.4	1
148.7	1
149.05	1
149.3	1
149.85	1
150.1	1
152.1331	79
153.1207	115
155.105	63
157.1282	479
159.119	145
160.2167	1
161.03	1
161.925	1
162.4	1
162.8375	1
165.1139	173
166.0739	20
167.153	28
168.2073	24
169.0828	64
170.1411	34
171.1081	40
172.1812	9
173.1	3
174.65	1
174.975	1
175.5286	1
177.1896	27
178.1765	78
179.1687	74
181.1389	185
182.1984	118
183.1212	87
184.1073	7
185.0667	11
186.1	1
186.4	1
186.9	1
187.5	1
187.8	1
188.15	1
189.1259	5
190.141	5
191.1255	8
192.2667	3
194.161	20
195.131	40
196.1467	16
197.1768	34
198.1864	11
199.2	1
199.5	1
199.9	1
200.1	1
200.35	1
201.1	1
201.5	1
202.1	1
202.35	1
202.6	1
203	1
203.6	1
203.9	1
204.1	1
204.4	1
205.35	1
205.9	1
206.2	1
206.8	1
207	1
207.2615	2
208.019	4
209.2068	13
209.9524	2
211.1782	5
212.3	1
212.8	1
213.0846	3
213.9	1
214.1	1
214.4	1
215.2	1
216.7	1
218.95	1
219.45	1
219.8	1
220.6	1
221	1
221.2	1
221.5	1
221.8	1
223.2738	4
224.16	1
224.6	1
225.2	1
225.9	1
226.9	1
227.3	1
227.9	1
228.3	1
228.7	1
230.4	1
233.2	1
234.8	1
235.5	1
236.35	1
237.3	1
237.6	1
237.9	1
238.4	1
239	1
239.5	1
240	1
240.5	1
240.8	1
241	1
241.35	1
242.2	1
242.4643	1
242.75	1
243.1	1
243.35	1
243.6	1
244.8	1
249.3	1
250.1	1
250.4	1
250.8	1
251	1
251.3	1
251.55	1
252.2	1
252.5	1
253	1
253.3	1
254.95	1
255.2	1
256.4	1
268.4	1
268.9	1
269.1	1
270.3	1
270.7	1
271.1333	1
271.7	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00233; CAS 53-16-7;
Comment: PrecursorMz=271.1, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 257
38.5	1
38.9	1
39.3	1
40.1	1
41.04262	11
43.07132	100
45.14444	2
50.2	1
50.6	1
51.05	1
51.3	1
51.9	1
52.1	1
53.12817	6
53.8	1
55.04131	59
56.96667	2
57.25417	2
57.9	1
58.4	1
58.9	1
59.2	1
60.4	1
61.2	1
62.2	1
62.5	1
62.9	1
63.3	1
65.08917	11
65.7	1
67.10968	129
69.10897	28
71.11075	93
72.3	1
72.6	1
72.9	1
73.3	1
74.6	1
75.3	1
77.08799	97
79.05714	293
81.11694	274
83.16818	4
83.8	1
84.1	1
84.3	1
85.14058	6
86.9	1
87.5	1
89.09375	1
91.06744	342
93.11293	125
95.09641	50
96.2	1
97.06	5
98.15714	1
98.5	1
98.8	1
99.1	1
99.6	1
100.7	1
100.9	1
103.0752	81
105.0525	790
107.0506	227
107.9667	1
108.4	1
109.1824	6
109.95	1
110.2	1
111.0628	4
112	1
115.0709	207
116.1214	95
117.1141	62
119.0944	23
121.0184	46
122.25	1
122.9	1
123.1	1
123.4	1
123.7	1
124.1	1
125.025	1
127.0764	148
128.0842	163
129.0909	136
131.1355	469
133.1075	999
134.76	1
135.25	1
135.9	1
136.8	1
137.1	1
137.3	1
138.175	1
138.4	1
139.269	5
141.1317	337
144.075	618
145.0495	225
147.1026	42
148.3	1
148.9	1
149.13	1
150.1	1
150.4	1
150.7	1
151.4	2
152.1554	30
153.1113	91
154.1229	28
155.1255	72
157.1204	982
159.1109	576
160.025	1
161.171	3
162.1	1
162.8167	1
163.2667	2
163.5	1
165.1341	144
167.1358	55
169.0938	82
171.1006	86
172.1447	28
173.1772	17
173.85	1
174.175	1
174.45	1
175	1
176.0222	2
176.4	1
178.183	67
179.1631	139
181.1088	116
182.1825	141
183.1616	146
184.1882	22
185.1311	50
187	1
187.275	1
187.5	1
187.9	1
189.025	2
189.4	1
189.83	1
190.4	1
191.15	5
191.9	1
192.2417	2
193.1741	15
195.1894	51
196.1802	56
197.1656	130
198.1858	68
199.1069	3
200	1
200.5	1
201.1571	1
201.75	1
202.2	1
202.8	1
203.2	1
203.7	1
204	1
204.4	1
204.6	1
205.42	1
205.9	1
206.1	1
206.4	1
206.6	1
207.1805	4
209.1546	31
210.1811	8
211.1331	44
212.3	9
213.1517	21
214.2	2
215.1051	7
216.2	1
216.45	1
216.9	1
217.2	1
218.4	1
218.9	1
219.2	1
220.4	1
220.8	1
221.5	1
221.9	1
222.15	1
223.2911	8
224.2135	3
225.3345	3
226.2125	1
226.5	1
226.8	1
227.4	1
228.15	1
228.65	1
229.1	1
229.3	1
229.55	1
230.9	1
231.4	1
231.8	1
232.9	1
233.1	1
233.5	1
235	1
235.3	1
235.9	1
236.2	1
236.8214	1
238.2738	4
238.8	1
239.2	1
239.4	1
239.7	1
239.9	1
240.25	1
240.9667	1
241.55	1
241.8	1
242.1586	3
243	1
243.2	1
243.425	1
243.8	1
246.6	1
248.8	1
249.3	1
249.7	1
249.9	1
250.7	1
251.1	1
251.5	1
251.8	1
252	1
252.575	1
253.2556	2
254.95	1
255.4	1
255.65	1
255.9	1
256.2	1
256.4	1
268.8	1
269.2	1
269.7	1
270	1
270.2	1
270.5	1
270.8	1
271.175	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00234; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=271.1, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 231
38.5	1
41.13846	2
41.6	1
41.9625	1
43.0357	30
43.85	1
44.35	1
45.175	1
46.8	1
51.1	1
51.3	1
52.5	1
52.97143	1
53.43333	1
53.8	1
55.06311	13
55.6	1
55.9	1
56.3	1
57.155	1
57.7	1
58.15	1
58.76667	1
59.4	1
61	1
63	1
63.65	1
64.4	1
64.9	1
65.1	1
67.11576	52
69.10946	18
71.09984	74
72.2	1
72.45	1
72.8	1
73.1	1
75.6	1
75.8	1
76	1
77.03	13
77.98125	1
79.03112	74
81.10635	178
83.21379	4
85.07684	12
86.4	1
87.9	1
88.1	1
88.3	1
88.6	1
89.3	1
89.5375	1
91.06851	61
93.09719	83
94.1	1
95.05487	37
96.46429	1
97.07647	7
98.2	1
98.78334	1
99.15294	1
100.15	1
100.8	1
101.3	1
101.8	1
102.28	1
103.0615	11
105.0606	176
107.0489	153
109.1236	24
111.0492	8
111.9	1
112.7	1
112.9	1
113.3	1
113.7333	1
115.0861	23
116.1788	9
117.0928	24
119.0468	10
121.0724	49
121.9	1
122.6	1
122.9667	1
124.4222	1
124.9133	2
125.2778	1
127.0958	23
128.1264	19
129.0989	35
131.1288	205
133.1102	999
135.1364	3
136.1	1
136.35	1
136.6	1
136.9	1
137.3	1
137.75	1
138.3	1
139.2688	1
139.665	1
141.1362	155
142.0476	5
144.0786	154
145.0651	191
147.1467	39
148.24	1
148.9727	1
150	1
150.45	1
150.9	1
151.2	1
153.0868	25
155.1438	29
157.1147	802
159.1049	931
160.3	1
161.1571	8
161.9	1
162.35	1
163	1
163.475	1
163.9	1
165.0762	52
167.1154	34
168.0925	3
169.0569	36
171.0879	83
172.1225	16
173.1922	41
174.1333	1
175.1364	2
176.15	1
176.6	1
177.3171	2
179.1528	96
181.1121	42
183.1499	117
185.1199	79
186.2192	3
187.0538	2
188.6	1
188.9	1
189.25	1
189.6	1
189.85	1
190.3333	1
191.0455	3
193.21	16
194.106	4
195.1589	21
197.1714	259
198.1662	100
199.1275	5
200.1	1
201.1381	11
202.2	1
202.5	1
203.5	1
204.2	1
204.9429	1
205.6667	1
206.05	1
206.88	1
207.2895	2
208.13	1
209.134	33
210.275	7
211.128	81
213.1967	83
214.2688	1
214.5	1
215.0756	5
215.8	1
216.3	1
217.1	1
217.7	1
218	1
218.2	1
218.9	1
219.5	1
220	1
220.5	1
221.15	1
222	1
222.25	1
223.0765	5
224.2224	6
225.2059	17
227.17	1
227.4167	1
227.9	1
228.1	1
229.15	1
232.9	1
233.1	1
233.3	1
234.75	1
235.25	1
235.8	1
236.05	1
236.5	1
237.2111	1
238.259	5
239.4	1
240	1
240.3	1
240.5	1
241.125	1
242.2	1
242.8	1
243.3458	1
249.15	1
250.5	1
251.5	1
252.1	1
253.2359	50
254.5	1
255.075	1
255.6	1
255.8	1
256.1	1
256.3	1
269.1	1
269.3	1
271.1705	6
271.9	1
272.7	1
280.2	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00235; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=271.1, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 227
39	1
40.5	1
40.94	1
41.3	1
41.5	1
43.04839	7
43.8	1
44.2	1
44.6	1
44.9	1
45.4	1
51.3	1
51.5	1
51.9	1
53.1	1
54.1	1
54.5	1
55.15484	2
55.8	1
56.3	1
56.95	1
57.3	1
58	1
58.4	1
59	1
61.1	1
62.9	1
64.35	1
64.65	1
64.96	1
65.65	1
67.13081	13
69.07719	4
71.0606	51
72.4	1
73.25	1
75.2	1
75.8	1
76.1	1
77.15217	2
79.0445	22
81.10275	109
83.12078	3
83.91667	1
85.09291	21
85.8	1
87.35	1
88.7	1
88.9	1
89.1	1
89.3	1
90.05	1
90.36667	1
91.09481	8
93.1179	80
95.08205	33
96	1
97.09712	4
97.9	1
98.46667	1
99.11099	3
99.75	1
100.9	1
101.1	1
101.4	1
101.7	1
102	1
102.3	1
103.0217	2
105.0384	30
107.043	131
109.1306	30
110.2	1
111.0856	15
113.1	1
113.9	1
115.0613	2
117.1036	4
117.9667	1
118.2	1
119.1512	6
121.0929	52
122.1	1
122.3	1
123	1
125.0529	7
126.3	1
127.1921	3
128.1465	2
129.1092	5
131.1266	50
133.1002	896
134.4	1
134.675	1
135.1522	2
135.8	1
136.4	1
136.7	1
137.275	1
138.1	1
138.5	1
139.3	1
141.1245	26
142.3	1
145.0781	127
147.1028	28
148.1	1
148.4	1
149.121	1
149.8	1
150.1	1
151.18	1
151.9286	1
153.2439	2
153.8875	1
157.1151	785
159.106	999
161.0895	13
161.9	1
162.2	1
162.5	1
163.019	1
163.4167	1
163.8	1
165.0879	10
166.2	1
167.0836	9
169.1554	11
171.0678	60
173.1469	56
174.1714	1
175.1258	9
175.8	1
176.05	1
176.875	1
177.2	1
179.1498	34
180.18	1
181.069	7
183.1208	129
185.1255	69
186.0405	3
186.4	1
187.0638	2
188.973	1
190	1
190.3	1
190.6	1
191.1	1
191.36	1
193.1825	6
194	1
194.25	1
195.1598	7
197.1612	411
198.1806	75
199.2146	8
201.145	110
202.55	1
203	1
203.5	1
203.9	1
204.5	1
204.8	1
205.3714	1
206.2	1
207.121	1
207.8	1
209.1589	19
211.1523	136
213.1775	193
215.0829	2
216.1	1
217.15	1
218.2	1
218.4	1
219.7	1
220.1	1
220.35	1
220.8	1
221	1
222.1	1
223.2	2
224.1457	11
225.2	30
226.4	1
227.0167	1
228.1333	1
229.3286	1
229.8	1
232.6	1
233.4	1
233.7	1
234.3	1
234.5	1
235.2292	1
236.2	1
236.4	1
236.8	1
237	1
237.4	1
238.2314	7
240.9	1
241.125	1
242	1
242.3	1
242.55	1
243.1397	2
245	1
248.6	1
249.1	1
249.3	1
249.6	1
249.9	1
250.3	1
251.1901	5
253.2606	541
254.4	1
254.7	1
255	1
255.2	1
255.8	1
256	1
256.3	1
268.5	1
269.1	1
271.2466	94

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00236; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=271.1, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 248
39	1
39.2	1
40.95	1
42	1
43	1
43.6	1
51.3	1
53.1	1
53.3	1
54.7	1
55.1	1
55.4	1
56.8	1
57.4	1
57.6	1
59.4	1
65.1	1
66.3	1
66.5	1
67.04	1
67.6	1
67.8	1
68.3	1
68.6	1
68.86	1
69.2	1
69.925	1
71.08882	8
73.4	1
75	1
76.4	1
76.975	1
77.45	1
77.7	1
77.9	1
79.13125	1
79.76	1
81.07775	21
82.2	1
82.98889	1
83.7	1
85.07393	14
87.2	1
88.9	1
89.9	1
90.1	1
90.3	1
91.17143	1
93.07294	19
95.04719	4
96.1	1
97.05263	1
98.1	1
98.375	1
98.99259	2
102.4	1
103.1	1
103.975	1
104.2	1
105.0429	2
107.0545	29
109.0646	8
111.066	9
111.8	1
112.3	1
112.8	1
113.6	1
114.5	1
114.9429	1
116.0667	1
116.7	1
117.0833	1
117.6	1
117.8	1
118.2	1
119.2688	1
119.5	1
121.059	13
122.5	1
122.9667	1
123.3	1
123.8	1
125.1283	3
125.8	1
126	1
126.9833	1
127.825	1
128.2	1
129.05	1
130.1333	1
133.097	325
134.9556	1
136.7	1
136.9	1
137.4	1
138.1	1
138.5	1
138.95	1
139.3	1
139.9	1
141.1344	2
142.2	1
145.0655	22
147.1636	6
148	1
148.2	1
148.45	1
149.0429	1
149.34	1
149.7	1
150.4	1
150.9462	1
151.3625	1
151.6	1
152.15	1
153.2125	1
153.925	1
154.2	1
157.112	362
159.1008	325
161.0939	7
162.15	1
163.1833	1
163.8	1
164	1
164.4	1
165.0833	1
165.85	1
167.1333	1
167.95	1
168.25	1
169.0411	1
169.9	1
171.0636	16
173.1444	22
175.1144	5
175.8	1
176.1	1
176.3	1
176.95	1
177.25	1
177.5	1
178	1
178.375	1
179.1934	1
180	1
180.3	1
180.9	1
181.27	1
182.1	1
183.1297	35
184.0045	1
185.1265	15
186.1	1
187.1172	1
187.7	1
187.9	1
189	1
189.3818	1
189.7	1
190.3	1
190.8	1
191.2	1
191.5	1
193	1
194.325	1
194.6	1
195.1619	1
197.1632	214
198.1068	10
199.1662	2
201.1379	138
202.3	1
202.5	1
202.9	1
203.225	1
203.5	1
204	1
204.5	1
204.875	1
205.3	1
207	1
207.275	1
207.5	1
208.1	1
209.1306	3
210.2	1
211.1364	40
213.1882	117
214.2	1
215.3	1
218.9	1
220	1
220.35	1
220.7	1
221.5	1
222.2	1
222.7	1
223.5	1
225.1897	14
226.1	1
227.2123	2
228.2	1
229.1	1
229.3	1
233	1
233.2	1
234.6	1
235	1
235.5571	1
235.85	1
237.05	1
237.4	1
238.2222	2
239.0925	2
239.6	1
240.5	1
240.8	1
241.1	1
241.3	1
241.5	1
242	1
242.2	1
243.2	1
243.5	1
244.1	1
248.4	1
249	1
250	1
250.5	1
251.1153	2
253.2502	959
254.6	1
255.2	1
255.6	1
256	1
256.3	1
266	1
266.5	1
266.85	1
267.2	1
268.15	1
268.4	1
268.8	1
269.0833	1
269.4733	1
271.2516	999
272.825	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 271.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00237; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=271.1, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 212
69.9	1
70.7	1
71.1	1
78.9	1
81.03333	1
82.7	1
82.9	1
83.5	1
83.9	1
84.1	1
84.3	1
84.7	1
85.07857	1
91	1
91.9	1
92.1	1
92.3	1
92.975	1
94	1
94.6	1
94.8	1
95.3	1
96.7	1
97.05	1
99	1
103.3	1
104.85	1
105.5	1
106.175	1
107.0759	1
108.25	1
108.6	1
109.15	1
109.7	1
109.9	1
110.45	1
110.9	1
111.6	1
112	1
114.6	1
114.9	1
115.15	1
118.8	1
119	1
119.5	1
119.9	1
120.55	1
121.1182	1
123.9	1
124.5	1
125	1
125.3	1
125.5	1
126.3	1
130.4	1
133.084	10
134.3	1
135	1
137.5	1
139	1
139.2	1
139.4	1
140.8	1
141.1	1
141.3	1
143.3	1
143.75	1
144.2	1
145.0871	1
146.2	1
146.7	1
147	1
147.7	1
148.9	1
149.3	1
151	1
151.3	1
152.7	1
153.2	1
153.7	1
154.3	1
154.5	1
155.77	1
157.1098	18
159.1036	10
159.85	1
160.2	1
160.908	1
161.2	1
161.4	1
163.1	1
164.7	1
165.15	1
165.4	1
165.7	1
166.9	1
167.1	1
167.3	1
168.7	1
169	1
169.2	1
171.0467	1
171.9	1
172.1	1
173.0576	1
173.9	1
174.7	1
175.1	1
176.9	1
178.3	1
178.7	1
179.025	1
179.5	1
180.4	1
181	1
181.7	1
181.9	1
183.1353	1
184	1
184.4	1
185.3192	1
185.95	1
186.2	1
186.7	1
187.1	1
187.5	1
188.6	1
189	1
189.2	1
192.4	1
192.9	1
193.25	1
193.5	1
195.15	1
195.975	1
197.1566	12
198.225	1
198.6	1
199.1	1
200.05	1
201.1528	14
202	1
203.25	1
204.7	1
204.9	1
205.1	1
207.3	1
208.5	1
208.7	1
209.1778	1
209.7	1
210.2	1
211.1316	2
213.1809	7
214.1	1
214.3	1
214.9	1
215.1	1
215.3	1
215.5	1
217.5	1
222.9	1
223.25	1
223.5	1
223.8	1
224	1
224.35	1
225.1889	1
225.8	1
226	1
226.9625	1
227.3	1
227.5	1
228.1	1
228.4	1
229.05	1
229.4	1
232.4	1
235.1	1
235.4	1
237.7	1
238.3833	1
238.8833	1
239.3091	1
242.1	1
242.5	1
243.2583	1
246.4	1
249	1
250.5	1
250.92	1
251.2375	1
253.2365	153
254.6	1
255.8	1
256.1	1
256.3	1
262.2	1
265.5	1
265.9	1
266.1	1
266.6	1
267.2	1
267.4	1
268	1
268.6	1
268.9364	1
271.2461	999
272.9	1
273.4	1
273.7	1
299.1	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00238; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=253.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 228
38.825	1
39.275	1
39.6	1
39.9	1
41.06923	32
43.2	13
43.9	1
44.8	1
45.1	1
50.2	1
50.5	1
51.05625	5
51.35	2
52	1
53.10408	31
55.05993	168
56.2	1
56.9	1
57.15	1
57.5	1
58.3	1
58.9	1
59.325	1
61.8	1
62.3	1
62.86667	2
63.1	1
63.4	1
63.7	1
65.09323	83
67.12407	243
68.1	1
68.98333	11
69.4	5
70.4	1
71.05	1
71.4	1
72.5	1
72.94444	3
73.25	3
74.1	1
74.3	1
74.6	1
74.93333	2
77.07537	504
79.05414	617
81.1038	361
82.1	1
82.5	1
83.25	1
86.8	1
87.5	1
88.1	1
89	4
91.08201	724
93.07588	106
95.01859	49
96.7	1
98.7	1
101.1	3
101.3786	4
103.0823	183
105.0521	396
105.875	5
107.0151	190
107.9	1
109.3	1
110.1	1
112	1
113.0667	2
115.0752	432
116.1467	150
117.0795	70
118.1312	5
118.4	3
119.051	15
120.3	3
121.1214	17
122	1
122.6	1
123	1
124.1	1
124.7	2
125.075	2
127.0886	598
128.092	999
129.0931	325
131.0976	389
133.0941	147
134	1
135	1
135.2	1
135.5	1
135.9	1
136.55	1
137.1	1
137.8	1
138.1286	2
139.05	30
141.1004	225
142.1441	24
144.0582	416
145.048	115
145.97	3
146.3333	2
147.0818	3
148.9	1
150.2	2
152.1234	243
153.131	400
154.1328	137
155.0923	149
157.1113	904
158.0927	26
159.1532	58
160.1	1
160.3	1
160.7	1
161.3	1
161.7	1
162.025	1
162.4	1
165.0955	704
167.1582	122
168.1178	60
169.0909	137
170.0823	78
171.0286	17
172.25	1
172.6	1
172.95	1
173.4	2
173.8	1
174.05	1
174.3	1
174.5	1
174.8	1
175.5	2
176.2385	32
178.152	294
179.142	284
181.1123	824
182.1641	385
183.17	246
183.95	5
184.3	2
185.1333	4
186	1
186.6	1
186.9	1
187.1	1
187.5	1
187.85	1
188.5	1
188.8133	5
189.213	14
189.8219	10
191.025	11
194.1414	98
195.1581	143
196.0592	31
197.205	132
198.1582	34
199.2	1
199.6	1
199.9	1
201.1	1
201.4	1
202.2	3
203	2
203.3	1
203.9	1
204.6	1
205.15	4
205.5	1
207.3625	7
208.19	12
209.1185	50
210.085	6
210.3875	5
211.1474	12
211.85	1
212.1	1
212.35	1
212.7	1
213	1
214.9	1
215.1	1
215.3	1
216.4	1
217.1	1
217.3	1
218.1	1
219.1	1
220	1
220.3	1
221.1833	2
221.45	1
221.7	1
221.9	1
222.3	1
223.0286	4
223.3	3
223.5	1
223.95	1
224.55	1
225.1	1
225.4	1
229	1
233.3	1
234.5	1
234.8	1
235.3	1
235.8	1
236.1	1
236.75	1
237.1	2
237.7	1
238	1
238.25	1
250.1	1
250.3	1
251.3	1
252.1	1
252.4	1
252.7	1
253.2	1
253.4	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00239; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=253.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 218
38.6	1
39.05	1
39.9	1
41.10952	13
42.2	1
42.4	1
43.15286	11
44.1	1
44.5	1
45	1
45.2	1
50.9	1
51.25	1
52.4	1
53.12051	6
54.1	1
55.08438	78
56.3	1
56.9	1
57.35	1
58.2	1
58.4	1
58.96667	1
62.1	1
62.6	1
63	1
63.7	1
65.11379	13
65.74286	2
67.12059	145
67.9	1
68.4	1
69.1058	10
70	1
70.3	1
70.5	1
72.3	1
72.6	1
72.9	1
73.26667	1
74.25	1
74.7	1
75	1
75.2	1
75.5	1
77.06754	127
79.06154	285
81.10859	280
82.25	1
82.5	1
82.7	1
83.3	1
84.4	1
86.7	1
86.9	1
87.25	1
88	1
88.4	1
88.7	1
91.07127	243
93.08912	109
94.16154	6
94.99457	34
96	1
96.45	1
97.3	1
98.8	1
100.5	1
100.7	1
101.2	1
101.5	1
101.9667	2
103.035	46
105.0601	188
107.0227	138
108.4375	1
109.1393	9
110.3	1
112.1	1
112.9	1
113.3	1
115.0637	114
116.1348	32
117.1447	37
118.175	1
119.0545	7
119.9857	2
121.0389	23
122.8	1
123.95	1
124.3	1
125.2	1
125.6	1
127.103	151
128.072	264
129.086	164
131.1257	151
133.096	153
134.65	1
135.1	1
137.15	1
137.4	1
137.9	1
138.1	1
138.4	1
139.0579	6
139.8714	2
141.1171	162
142.1115	8
144.079	152
145.099	120
147.0684	9
148.8	1
149	1
149.85	1
150.275	1
153.1316	119
154.1052	52
155.0764	111
157.1159	999
159.104	130
160	1
160.35	1
160.6	1
160.85	1
161.4	1
162.2	1
162.96	2
163.2	1
165.1044	217
166.1451	37
167.1344	89
169.0672	93
170.0612	63
171.0865	32
172.1611	3
173.1308	6
174.2	1
174.9	1
175.4	1
177.1938	27
178.1701	105
179.157	216
181.1081	249
182.1812	273
183.13	279
184.1857	9
185.2009	17
186.1	1
187	1
187.2	1
187.6	1
187.9	1
188.1	1
188.8	1
189.1353	3
190.1182	7
191.1298	14
192.1476	3
193.1564	19
194.1343	41
195.1448	93
197.1678	228
198.1583	116
198.9375	1
199.2667	1
202.05	1
202.5	1
203.26	2
203.75	1
204.175	1
204.9875	1
205.325	2
205.8	1
206.1	1
207.2	3
207.7	1
209.1485	51
210.152	19
211.1299	54
212.1261	7
215.7	1
216.3	1
217.7	1
218.15	1
218.4	1
218.9	1
219.5	1
220	1
220.2	1
221.1	2
221.4125	1
221.8	1
222.0667	1
223.2034	18
224.6545	2
225.3667	4
232.8	1
233.5	1
233.9	1
234.45	1
234.8	1
235.125	1
235.4	1
235.6	1
235.9	1
236.1	1
236.3	1
237.2586	4
238.225	6
249.5	1
250.3	1
250.8	1
251.05	1
251.3	1
251.9	1
252.3	1
253.3	5

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00240; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=253.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 229
31.3	1
38.4	1
38.9	1
39.2	1
39.9	1
40.1	1
41.1	1
42.2	1
43.03044	5
44.3	1
44.7	1
45.15	1
51.1	1
52	1
52.5	1
52.92857	1
53.43333	1
53.75	1
54.1	1
55.05842	19
55.7	1
56.3	1
57.1	1
59.2	1
59.4	1
62.35	1
62.7	1
62.9	1
63.7	1
63.9	1
65.11818	2
67.10765	72
68.05	1
69.14074	11
69.9	1
70.85	1
71.4	1
72.7	1
74.6	1
75.4	1
75.7	1
77.1	21
79.03976	112
81.09275	231
82.4	1
83.25714	2
85	1
85.4	1
88	1
88.5	1
89	1
89.42857	1
91.04296	86
93.09805	115
95.05417	64
95.9	1
96.1	1
97.05	1
99	1
99.7	1
101.2	1
101.65	1
101.9	1
102.4	1
103.083	10
105.045	70
106.1	2
107.0424	124
108	1
109.0957	24
110.5	1
110.9	1
112.9	1
113.2	1
113.6	1
114.1667	1
115.05	14
116.3483	3
117.114	20
117.8	1
119.1303	7
120.0125	2
121.0464	45
121.9	1
122.6	1
123	1
123.7	1
125.35	1
125.8	1
127.0597	27
128.0566	40
129.0964	40
131.1208	69
133.1057	180
134.1	1
134.3	1
134.8167	1
135.1375	1
136.9	1
137.4	1
138.5	1
138.7	1
139.1714	1
139.8	1
141.1312	56
142.3667	2
145.0822	145
146.0125	3
147.1667	10
148.5	1
148.7	1
149.4	1
150.2	1
150.7	1
151.1	1
152.198	10
153.0679	34
155.1468	41
157.1204	999
159.1239	218
159.9	1
161.0667	4
162.2	1
162.4	1
162.6	1
162.9	1
163.275	1
163.6	1
165.1369	82
167.1278	66
168.187	5
169.092	59
170.112	22
171.088	60
172.08	1
173.1563	22
173.9	1
174.75	1
175	1
175.3	1
175.5	1
176.11	1
176.6	1
177.0333	3
178.1795	35
179.1525	177
181.124	76
182.1609	139
183.1352	183
184.1237	15
185.1393	36
186.1	1
186.3	1
186.5	1
187.2	1
187.4	1
188.4	1
188.7	1
188.9	1
189.1	1
189.5	1
189.75	1
190.325	1
191.205	4
192.1615	1
193.1991	22
194.1366	21
195.1506	36
197.1607	431
198.1712	230
201.5	1
201.7	1
202.05	1
202.3	1
202.6	1
202.8	1
203	1
203.2	1
203.4	1
203.7	1
203.9	1
204.2	1
204.6	1
205.2	1
205.6	1
205.825	1
206.25	1
206.6	1
207.1708	5
208.0857	1
209.1543	59
211.1339	136
212.2189	28
213.2	1
214.3	1
215.2	1
216.6	1
216.8	1
217.1	1
217.3	1
218.5	1
218.95	1
219.6	1
220.2	1
221.1563	3
221.9	1
223.1884	11
224.1255	10
225.1596	29
226.3	1
226.5	1
227.5	1
231.1	1
232.85	1
233.1	1
233.6	1
233.9	1
234.4	1
235	1
235.2	1
235.8	1
237.2185	6
238.2829	14
249.2	1
250.932	3
251.3333	1
252	1
253.2767	92
254.2	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00241; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=253.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 192
38.7	1
39.3	1
41.3	1
42.5	1
42.8	1
43.15	1
43.5	1
53.1	1
53.3	1
53.9	1
54.1	1
54.8	1
55.075	2
56.8	1
57	1
57.37143	1
58.8	1
59.05	1
59.5	1
62.9	1
64.5	1
65.13333	1
66	1
67.11212	19
69.16	6
70.1	1
70.7	1
70.9	1
71.2	1
73.3	1
77.10656	5
79.01701	25
81.08416	176
82.15	1
83.136	4
84.1	1
85	1
88.4	1
88.9	1
89.15	1
89.5	1
91.02436	20
93.08664	84
94	1
95.05275	46
96.9	1
97.4	1
99.3	1
102.1	1
103	2
103.65	1
103.9	1
105.0793	16
107.0519	138
109.1288	41
110.2	1
113.6	1
113.9	1
114.2	1
114.9	1
115.3	1
116.1	1
117.1193	5
118.2	1
119.1956	4
121.0695	55
122.15	1
122.55	1
123	1
123.3	1
125.1	1
126.3	1
126.9063	1
128.0291	5
128.6	1
129.1195	3
131.1745	17
133.1082	111
134	1
134.3	1
134.7429	1
135	1
135.3286	1
136.9	1
137.3	1
138.7	1
138.95	1
139.2	1
139.8	1
140	1
141.0628	7
142.25	1
142.84	1
145.0598	102
147.1444	21
148.6	1
149.05	1
149.5	1
149.7	1
150.9	1
151.3	1
152.2	1
153.0929	7
154.1194	3
157.1123	999
159.1125	259
161.119	11
161.9	1
163.2	1
164.2	1
165.0801	18
166.1778	3
167.118	16
169.1173	21
170.1963	5
171.0641	56
172	1
173.1379	26
175.14	1
175.9	1
176.8222	1
177.2	1
179.1262	68
180.04	1
181.0936	13
182.1878	44
183.1095	139
185.1189	54
185.9	1
186.4	1
187.1	1
187.7	1
188.8	1
189.8	1
190.1	1
190.35	1
190.925	1
191.4	1
191.9	1
193.1106	15
194.1192	4
195.2667	8
197.1727	554
198.154	174
199.8	1
202.4	1
202.9	1
204.2	1
204.5	1
204.7	1
205.1	1
205.6	1
206.2	1
207.05	4
207.725	1
209.1858	27
211.1198	157
212.1702	31
212.9	1
213.4	1
216.2	1
217.1	1
217.7	1
219	1
219.3	1
219.6	1
219.875	1
221.0482	5
222.2625	1
223.2414	6
225.1746	49
226.2	1
232.7	1
233	1
233.3	1
234.1	1
234.8875	1
235.2875	1
235.9	1
236.1	1
236.425	1
236.8625	1
237.3	1
238.2628	20
238.9	1
248.8	1
249	1
249.25	1
249.5	1
249.9	1
251.1663	8
253.2644	813

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00242; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=253.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 199
31.9	1
38.4	1
41	1
43.1	1
43.3	1
55.3	1
56.9	1
64.3	1
65.2	1
66	1
66.4	1
66.6	1
67.02084	1
68.95	1
69.4	1
71.3	1
72.9	1
77.1	1
77.9	1
79.03462	2
81.09549	24
81.975	1
82.4	1
83.04	1
83.35	1
85	1
90.2	1
90.8	1
93.10927	12
95.0824	4
97.3	1
98.85	1
102.2	1
102.8	1
103.15	1
103.7	1
104.2	1
104.5	1
105.013	1
105.6	1
105.8	1
107.0412	15
108.3	1
109.0388	5
110.5	1
110.9	1
111.2	1
114.1	1
115.0333	1
116	1
116.5	1
116.7	1
116.9	1
117.3	1
118.65	1
119	1
119.4	1
119.6	1
119.8	1
121.0963	9
125.6	1
126.3	1
127.1	1
127.975	1
128.3	1
128.85	1
129.2	1
129.4	1
129.9	1
130.2	1
131.1324	1
131.6	1
133.0941	12
134.5	1
134.9	1
135.2222	1
138.5	1
139	1
140.5	1
140.8	1
141.025	1
141.4	1
142.9	1
143.275	1
145.0474	12
146	1
147.1223	3
149	1
149.9	1
150.9	1
151.2	1
151.8	1
152.3	1
152.8	1
153.1625	1
153.6	1
153.8	1
154	1
154.2	1
155.3615	1
157.1205	258
158.0545	2
159.1134	56
160.3	1
160.5	1
161.0703	2
162.4	1
163.25	1
164.8667	1
165.2	1
166.2	1
166.5	1
167.05	1
167.3167	1
167.9	1
168.1	1
168.4	1
169.1154	1
169.8	1
171.0753	7
172.3	1
172.5	1
173.1583	5
173.9	1
174.7	1
175	1
175.3	1
176.8	1
177.2	1
178.1	1
178.5	1
179.1366	3
180.2	1
180.5	1
181.075	1
183.1155	19
185.1453	7
186.1	1
186.6	1
187.08	1
189	1
190.85	1
191.15	1
191.4	1
191.8	1
192.9	1
193.181	1
194	1
195.092	1
197.1672	107
198.1953	10
198.9625	1
199.3316	1
201.8	1
202.1	1
203.2	1
203.6	1
203.9	1
204.1	1
204.9	1
205.1	1
205.3	1
207.5	1
208	1
209.1235	3
210.315	1
211.1233	17
212.2868	3
217.6	1
218	1
219.3	1
219.7	1
220	1
220.2	1
220.4	1
220.9833	2
222.1	1
222.3	1
223.2469	1
223.7	1
225.1743	10
225.9	1
233.2	1
234.5	1
235.2231	1
236.1	1
236.4	1
236.7	1
237	1
237.3	1
238.1919	2
243.4	1
246.9	1
248.9	1
250.2	1
253.2505	999
254.4714	1
254.8	1
255.1	1

NAME: Estrone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 253.2
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C18H22O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00243; CAS 53-16-7; LIPIDBANK SST0015;
Comment: PrecursorMz=253.2, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 142
55.6	1
67.4	1
76.9	1
78.4	1
79.4	1
80.1	1
80.4	1
80.85	1
81.3	1
83	1
85	1
90.85	1
91.1	1
91.5	1
92.5	1
93.35556	1
94.8	1
95.3	1
95.6	1
104.7	1
106	1
106.8	1
107.6	1
108.5	1
109	1
117.3	1
120.9	1
121.8	1
123.4	1
128.95	1
130.6	1
131.4	1
132	1
132.2	1
133.3	1
137.2	1
141.5	1
143.1	1
144	1
144.5	1
144.9643	1
145.2	1
146	1
146.7	1
146.9625	1
152.9	1
153.1	1
153.4	1
154	1
154.6	1
155.1	1
155.5	1
155.8818	1
157.1021	33
159.0637	7
159.9	1
160.6	1
161	1
161.26	1
164.95	1
165.2	1
167.1	1
168.1	1
169.2	1
171.0364	1
172.7222	1
173.11	1
173.4	1
174.9	1
175.1	1
177.2	1
178.4	1
178.8	1
179.3	1
183.064	1
184	1
184.2	1
185.1	1
185.4	1
186.95	1
190	1
191	1
193	1
193.3	1
194.65	1
195.3	1
195.5	1
195.7	1
195.9	1
197.1701	11
198.18	1
198.4	1
198.6	1
199.1	1
199.35	1
203.4	1
206.4	1
207.3	1
209.0167	1
210	1
210.35	1
210.9125	1
211.2667	1
211.975	1
212.2667	1
212.5	1
217.1	1
220.1	1
220.4	1
220.9636	1
221.215	1
221.6	1
222.1	1
222.7	1
223.1	1
223.3	1
223.5	1
223.8714	1
224.4	1
225.2037	1
234.5	1
234.75	1
235	1
236	1
236.2	1
237.1	1
237.98	1
238.3	1
238.6	1
238.8	1
245.85	1
246.3	1
249.1	1
249.5	1
250	1
250.2	1
253.2323	999
254.1	1
254.4556	1
255.1	1
255.3	1
271.3	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00245; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 271
37.5	1
38.1	1
38.98462	1
41.12035	37
42.2	1
43.12061	27
44.1	1
44.3	1
44.5	1
44.8	1
45.1	1
45.4	1
47.3	1
49.6	1
49.8	1
50.05	1
50.4	1
51.2	1
52.1	1
53.14444	15
55.06997	197
56.3	1
57.14235	7
57.9	1
58.75	1
59.125	1
59.425	1
60.8	1
61	1
62.5	1
63.15	1
63.475	1
63.8	1
65.08805	41
67.12481	293
69.11549	47
70.4	1
70.95263	3
72	1
72.4	1
73.1	1
73.5	1
73.8	1
74.1	1
74.88334	1
77.07054	386
79.05222	660
81.12601	349
82.49167	1
83.16238	16
83.8	1
84.6	1
84.85	1
85.1	1
87.1	1
87.55	1
88.08333	1
88.56	1
91.06926	999
93.09931	349
95.081	103
96	1
97.13922	4
98.4	1
98.9	1
99.5	1
99.9	1
100.6	1
100.8	1
101.6	1
103.1057	63
105.0575	736
107.0697	98
108	1
109.0856	11
109.95	1
110.6	1
110.9	1
111.35	1
112	1
113.1	1
113.4	1
115.0874	86
117.0979	152
119.086	221
119.8	1
120.1765	3
121.1612	8
121.9	1
122.1	1
123.01	2
123.3	1
124.1	1
124.3	1
124.8	1
125.1	1
125.8	1
128.1109	121
129.0853	164
130.1237	76
131.1337	106
132.1604	4
133.16	36
135.12	5
136.6	1
136.925	1
137.35	1
138.4	1
138.8	1
139.1	1
141.1427	52
142.0943	79
143.0972	98
144.1525	30
145.0937	79
146.2087	4
147.1311	27
147.9	1
148.35	1
148.6667	1
149.225	1
149.6	1
150.4	1
150.7	1
151	1
151.3	1
151.7667	1
152.0125	1
152.3	1
152.5167	1
153.0844	5
155.0648	28
156.1186	24
157.1332	58
159.1078	16
160	1
160.2	1
161.2457	7
162	1
162.6	1
163.1667	1
163.4	1
163.6	1
164.3	1
164.6	1
164.8	1
165.275	1
165.9	1
166.2	1
166.4	1
167.1091	4
168.0774	4
168.4	2
169.0871	24
170.1	10
171.1139	20
173.1759	5
173.5	2
173.85	1
174.4	1
174.6	1
175	1
175.4	1
175.95	1
176.8	1
177.1	1
178	1
178.3	1
178.5	1
178.8	1
179.15	1
180.4	1
181.1	1
181.4818	1
181.87	1
182.2	2
183.1667	11
184.2714	3
185.1268	13
186.2	1
186.96	1
187.475	1
187.9778	1
188.4	1
188.8	1
189.2204	4
189.8	1
190.1	1
191.05	1
191.5	1
192.5	1
193	1
193.3	1
193.8	1
194	1
194.6	1
194.8	1
195	1
195.2	1
195.4	1
195.9	1
196.15	1
196.5	1
197.2115	4
198.2571	1
199.2308	9
199.9563	1
201.1222	2
202.1101	13
202.9	1
207.4	1
208.5	1
208.7	1
209.1	1
209.3	1
209.5	1
210.05	1
210.5	1
211.1886	3
211.8	1
212.2	1
212.9	1
213.1684	2
213.7	1
213.9	1
214.2875	1
215.125	7
216.3167	1
217.25	1
223.2	1
223.5	1
223.7	1
224.1	1
225.1	1
225.9478	2
226.5	1
226.8333	1
227.375	1
227.7714	1
228.1	1
228.9	1
229.1	1
229.3	1
230.1	1
237.5	1
238.4	1
239.1333	1
240.1	1
240.6	1
240.9	1
241.4	1
242	1
242.85	1
243.1	1
243.45	1
243.7	1
243.9	1
244.1	1
245.1	1
246.3	1
251.8	1
253.6	1
254.85	1
255.2	1
256.4	1
256.6	1
257.1	1
258	1
258.6	1
270.85	1
271.25	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00246; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 249
38.8	1
39.1	1
39.3	1
39.6	1
40.075	1
41.07143	14
43.08283	24
43.9	1
44.1	1
44.75	1
45.15	1
45.4	1
50.2	1
50.4	1
51	1
51.8	1
52.1	1
52.45	1
53.12817	7
55.08509	165
57.09024	8
57.7	1
58.1	1
58.6	1
58.975	1
59.2	1
63	1
63.2	1
63.6	1
63.9	1
65.09865	15
67.10895	336
69.13737	97
71.05814	9
71.8	1
72.2	1
72.45	1
73	1
73.45	1
73.8	1
74.3	1
74.6	1
74.95	1
75.47	1
77.06475	209
79.04384	681
81.11763	553
83.04286	32
84.3	1
84.5	1
84.98572	1
86.2	1
86.6	1
87	1
87.2	1
87.5	1
88	1
88.2	1
88.5	1
89.2	2
91.0634	928
93.10215	595
95.07142	266
97.02135	18
98	1
98.2	1
99.175	1
99.5	1
100.5	1
100.8	1
101.025	1
101.6	1
103.1448	36
105.057	999
107.0651	281
109.1165	57
109.9	1
110.4	1
110.9727	2
111.8	1
113	1
113.45	1
113.8	1
115.0802	45
117.0867	185
119.0824	405
121.0913	58
122.3	1
123.1506	9
124.3	1
124.8667	1
125.1	1
125.45	1
126.3	1
128.1323	85
129.0869	146
130.125	105
131.1401	232
133.1516	124
135.1176	32
136.74	1
137.2833	1
137.9	1
138.7	1
138.9	1
139.25	1
141.1459	20
143.0925	177
145.1177	236
147.144	187
148.3	1
149.1246	12
150.2	1
150.5	1
150.9	1
151.22	1
151.5	1
152.0167	1
152.8	1
153.8154	3
155.053	27
157.1495	129
159.1532	128
160	2
161.1288	131
163.2	3
164.2	1
164.9	1
165.4	1
165.9	1
166.2	1
166.5	1
167.3667	1
167.8	1
168.05	2
168.3667	2
169.1386	26
171.0873	80
173.2061	53
174.375	1
175.2154	4
176	1
176.2	1
176.75	1
177	1
177.6	1
178.15	1
178.9	1
179.1	1
179.4	1
180.05	1
180.4	1
181.0125	2
181.8222	1
183.1843	21
184.2678	18
185.1917	74
186.2192	7
187.1763	12
189.2071	6
189.8	1
190	1
190.25	1
191.05	1
191.4	1
191.65	1
194.9	1
195.1	1
195.7	1
196.1	1
197.2484	9
198.1673	5
199.2237	75
200.2765	9
201.1885	5
202.1557	14
203	1
203.3	1
203.5	1
203.8	1
204.2	1
208.55	1
209.4	1
209.7	1
210	1
210.3	1
211.1	3
211.8	1
212.2429	1
212.5	1
213.1589	18
214.1889	2
215.093	9
216.2	1
216.4	1
217.1375	2
217.9	1
218.3	1
222.8	1
223	1
223.3	1
223.6	1
224.3	1
225.2219	6
226.1	2
227.3051	4
227.9	1
228.2	1
229.075	1
229.3375	2
230.2833	1
230.7	1
237.9	1
238.2	1
238.5	1
239.28	1
239.6	1
239.8	1
240.3833	1
241	1
241.4	1
241.6	1
241.9	1
242.1	1
242.4	1
242.6	1
243.1667	1
243.5	1
243.95	1
244.2	1
244.5	1
245.1556	1
251.6	1
253.2	1
253.55	1
254.4	1
255.3742	6
256	1
256.4	1
257	1
258.3	1
269.2	1
271.05	1
271.3	1
271.5	1
272.35	1
272.7	1
272.925	1
273.5	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00247; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 230
38.2	1
39.1	1
39.4	1
39.6	1
40.43333	1
41.28571	2
43.06508	15
43.8	1
45.075	1
45.45	1
50.4	1
51.08333	1
51.4	1
51.9	1
52.3	1
52.96667	1
53.24546	1
55.08777	84
57.05526	5
57.8	1
58.2	1
58.5	1
58.8	1
61.3	1
63.6	1
64.25	1
64.58333	1
65.12916	3
67.12041	203
69.12102	69
70	1
71.3	3
73	1
73.2	1
75	1
75.5	1
77.05702	69
79.05535	479
81.10624	543
83.11285	78
83.95	1
84.3	1
85	2
85.3	1
85.7	1
87.4	1
88.4	1
91.05691	507
93.09978	663
95.04525	313
97.04592	28
97.85	1
98.1	1
98.4	1
99.1	2
99.5	1
100.45	1
100.9	1
101.1	1
101.5	1
102.05	1
105.0551	999
107.0422	542
109.1057	155
110.5625	1
111.2038	3
112.1	1
113.1	1
113.7	1
115.0892	9
117.1092	141
119.0648	457
121.136	154
122.2	1
123.0385	31
124.075	1
125	1
125.8	1
126.25	1
127.2689	5
129.0952	87
131.1362	295
133.1274	219
135.1367	147
136	1
136.2	1
137.1613	8
137.95	1
138.75	1
139.25	1
139.7	1
140.05	1
140.3	1
143.0901	183
145.1008	586
147.1565	710
149.1614	60
150.3	1
150.6	1
151.0926	3
152.05	1
152.8	1
153.3	1
154	1
155.1254	15
157.1517	192
159.1447	439
161.1343	670
162	1
163.1895	20
164.5	1
165.0846	3
166.05	1
166.45	1
166.9	1
167.1	1
167.45	1
168.24	1
169.1254	14
171.1299	127
173.1798	295
173.9	1
174.5	2
175.15	32
175.9	1
177.2833	3
177.75	1
178.3	1
179	1
179.4	1
179.8	1
180.1	1
181.15	1
181.5333	1
181.9	1
182.19	1
183.18	13
185.1663	183
186.173	12
187.1648	68
188	1
189.2018	14
190.1	1
190.4	1
191.3444	2
192.1	1
192.9	1
193.15	1
193.95	1
194.6	1
195	1
195.375	1
196.2	1
197.2157	14
199.2131	338
200.1898	24
201.1689	15
202.0626	17
202.9688	2
204.7	1
205	1
205.4	1
206	1
207.2	1
207.8	1
209.15	1
210	1
211.1586	14
213.2638	106
215.2182	33
215.9812	2
216.5	1
217.1699	9
218.35	1
219.5	1
220.6	1
220.8	1
221.1	1
223.4	1
223.8	1
225.0757	5
225.3552	8
226.1435	11
227.2426	25
228.3643	2
228.9625	2
229.26	3
230.0421	5
230.41	1
231	1
231.3	1
237.4	1
238.2	1
238.4	1
238.8	1
239.0714	1
239.4	1
239.7	1
240.2842	15
241.1	1
241.8	1
242.1	1
242.4	1
243.1	1
243.7	1
244.1182	1
244.6	1
245.1833	6
246	1
251.1	1
252	1
252.4	1
252.95	2
253.3	3
254.5	1
255.3488	206
256.3	1
256.6	1
257.2	1
258.2	3
258.7	1
270.7	1
271.1	1
271.4	1
271.9	1
272.1	1
272.3	1
272.6	1
273.2259	14
288.5	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00248; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 219
38.9	1
39.1	1
40.98	1
41.4	1
42.3	1
43.03529	3
51.25	1
52.75	1
53.075	1
53.4	1
53.8	1
54.05	1
55.09167	8
55.6	1
55.9	1
56.4	1
56.8875	1
57.3	1
59	1
59.2	1
59.4	1
60.7	1
63.5	1
63.85	1
64.1	1
64.35	1
65.1125	1
65.5	1
67.10687	33
69.13297	14
69.8	1
71.11143	6
71.9	1
72.75	1
73.1	1
73.35	1
74.6	1
75	1
75.6	1
76	1
76.99485	11
79.04192	82
81.10104	196
83.08481	45
84	1
84.3	1
84.90714	1
88.1	1
89.15	1
89.4	1
91.04035	81
93.12021	172
95.06299	136
97.08798	20
98.2	1
98.98889	2
101.05	1
101.9	1
102.1	1
102.3	1
102.8533	1
103.37	1
105.0375	212
107.05	358
109.1123	91
110	1
111.1379	5
112	1
112.6	1
112.9	1
113.15	1
113.4	1
114.5	1
115.0556	1
115.7875	1
117.0761	33
119.0742	119
121.1026	132
123.0747	40
125.0714	7
126.7	1
127.1	1
127.4667	1
129.1057	11
131.135	100
133.1369	136
135.1135	167
135.8	1
136.2286	1
137.1315	10
138	1
138.2	1
139.075	3
140.8	1
141.1333	1
143.0848	42
145.1008	420
147.1421	722
149.1314	70
151.1622	12
151.7	1
152.1	1
152.3	1
153.2167	1
154.2	1
155.05	2
157.1424	53
159.1308	367
161.1389	727
163.1553	40
164.2	1
164.4	1
165.1698	3
166.1	1
166.7	1
167.25	1
169.0733	2
169.8	1
171.1191	53
173.184	306
175.1532	57
176	1
176.2	1
177.1735	11
178.4	1
179	1
179.3154	1
179.6	1
180	1
180.9	1
181.95	1
182.3	1
183.15	3
185.154	169
187.1824	68
187.9	1
188.2	1
189.1743	24
190	1
191.1596	7
192.25	1
193.1	1
193.4	1
194.95	1
195.3	1
195.95	1
196.3	1
197.1636	6
199.1939	428
200.2017	9
201.1711	30
203.2443	8
204.2	1
204.6	1
205.08	1
207	1
207.4	1
207.9	1
208.5	1
209.05	1
209.3	1
209.5	1
211.1739	4
211.7	1
213.215	118
215.2853	42
216.0417	1
217.2138	25
218	1
218.2	1
219.1	1
219.3	1
220.4	1
221.1	1
221.7	1
222	1
222.3	1
223.2	1
224.1	1
224.3	1
227.2213	34
228.1	1
228.375	1
229.1424	5
230.1353	1
231.18	2
234.1	1
237.1	1
237.4	1
239.1	1
240.2595	12
241.0692	1
241.6	1
242	1
242.4	1
242.9	1
243.1667	1
244.1333	1
244.4	1
244.6	1
245.1167	8
248.95	1
249.9	1
251.3	1
251.5	1
252.25	1
252.9	1
253.3047	3
255.3155	999
257.15	1
257.5	1
258.2203	5
270.2	1
270.9	1
271.475	1
271.825	1
272.1	1
273.3206	192
278.7	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00249; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 263
38.3	1
40.4	1
40.8	1
41.1	1
41.3	1
42.7	1
43.1	1
43.4	1
53	1
53.2	1
53.4	1
54.4	1
54.88333	1
55.16364	1
55.8	1
56	1
57	1
57.2	1
63	1
64.6	1
64.9	1
65.1	1
65.3	1
65.7	1
66	1
66.2	1
66.8	1
67.1	1
67.7	1
68.2	1
69.22	1
70.5	1
71	1
71.26667	1
72.6	1
75.7	1
76.3	1
77.20667	1
78	1
78.2	1
79.0371	4
79.88334	1
80.3	1
81.11652	19
81.85	1
83.05595	6
84.2	1
85.06875	1
86.1	1
87.4	1
89.6	1
89.8	1
91.10215	3
91.8	1
92	1
92.20833	1
93.063	10
95.03595	11
95.82857	1
97.10295	9
98.25	1
99	1
99.33636	1
100.2	1
100.6	1
101	1
102	1
102.5	1
102.7	1
102.95	1
103.5	1
103.7	1
105.0252	17
107.0639	47
109.0996	17
110.2	1
111.09	1
111.95	1
113.25	1
114.8	1
115	1
115.2	1
115.5	1
115.9	1
116.1	1
117.075	3
117.7	1
117.9	1
118.1125	1
119.1	10
121.0617	29
122.3	1
123.1138	10
124.3	1
125.0234	3
126.9	1
127.2	1
127.4	1
127.6	1
128.4	1
129.2786	1
129.5	1
129.825	1
131.1382	10
133.1207	27
134.0333	1
135.1062	38
136.2	1
137.1204	5
138	1
139.1306	2
140.85	1
141.2	1
141.4	1
142.05	1
143.0793	3
145.0986	113
147.1407	196
149.1458	21
149.8	1
150.2	1
151.1306	6
152.9	1
153.175	1
154.4	1
155	1
155.3	1
155.6	1
155.95	1
156.35	1
157.1071	4
159.1426	94
161.1276	187
163.1648	22
164.1	1
164.3	1
164.86	1
165.3	1
165.8	1
166.4	1
166.8	1
167.4	1
167.6	1
168	1
168.8	1
169.1	1
169.55	1
170	1
170.2	1
171.1009	8
171.8375	1
172.2	1
173.1664	61
175.155	19
176	1
176.5	1
177.1382	6
177.9	1
178.1	1
179.2	1
179.4	1
179.8	1
180.5	1
181.2667	1
181.6	1
182.1	1
182.925	1
183.2	1
183.4	1
183.7	1
184.1	1
185.1732	36
187.1828	17
188.1	1
189.1686	10
190.1	1
191.1694	9
193	1
193.4	1
193.65	1
194.6	1
195.2	1
195.6	1
195.9	1
196.4	1
196.8	1
197.2619	1
199.199	120
201.1919	13
202	1
202.325	1
203.1159	4
204.2	1
204.8	1
205.2667	1
206.2	1
207.2	1
207.6	1
209.05	1
209.5	1
209.85	1
210.5	1
211.3286	1
211.7	1
213.2164	48
215.2029	30
216	1
216.2167	1
217.1667	18
218.4	1
218.6	1
219.1	1
219.35	1
223.25	1
223.8	1
224.9	1
225.1	1
225.3	1
225.525	1
227.2531	22
228.3	1
229.324	2
230.2	1
231.275	1
236.7	1
237.2	1
237.5	1
238.4	1
239	1
240.3683	1
241.1	1
241.3333	1
242.2	1
242.5	1
242.8	1
243.2	1
243.5	1
244	1
244.3	1
245.0633	1
248.2	1
249.15	1
249.7	1
251.6	1
251.9	1
252.1	1
252.78	1
255.3061	999
256.85	1
257.15	1
257.5	1
258.3093	1
259.1	1
259.4	1
266.9	1
269.4	1
269.8	1
270.5	1
271.3	1
271.625	1
273.3221	929
275.2	1
279.1	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 273.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00250; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=273.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 184
67.4	1
69.2	1
78.7	1
80.45	1
80.7	1
81.4	1
82.65	1
82.9	1
85.5	1
91	1
93.15	1
94.2	1
94.9	1
95.2	1
96.9	1
97.3	1
104.5	1
104.8667	1
106.4	1
106.7286	1
107.0333	1
107.35	1
108.6	1
108.9	1
109.3	1
109.5	1
110.7	1
111.2	1
118	1
118.5	1
119.2	1
119.4	1
121.2	1
121.9	1
123	1
123.3	1
124.9	1
125.1	1
128.4	1
129.3	1
130.95	1
131.375	1
132.5	1
133.0167	1
133.3333	1
133.7	1
134.1	1
134.4	1
135.08	2
136.1	1
136.3	1
136.95	1
137.3167	1
139	1
139.25	1
141.7	1
142.9	1
143.1	1
143.6	1
145.0289	5
146.1	1
147.1295	9
147.8	1
148.2	1
149.1857	1
150	1
150.5	1
150.9	1
151.1	1
151.36	1
152.7	1
157.8	1
159.1242	4
161.1122	12
162.9	1
163.2167	1
164.8	1
165.05	1
165.4	1
165.6	1
167.2	1
170.85	1
171.225	1
171.5	1
172.2	1
172.5	1
172.9667	1
174.6	1
175.1687	1
175.6	1
176.2	1
176.9	1
177.2286	1
178.8	1
179.55	1
180.8	1
181.0333	1
181.5	1
182.1	1
182.9	1
183.25	1
185.1	1
186.8	1
187	1
187.2	1
187.9	1
188.6	1
189.4	1
190.1	1
190.4	1
191.1546	1
194.8	1
195.2	1
195.7	1
197.15	1
198.25	1
199.1852	13
199.9	1
200.3	1
200.99	1
201.21	1
202.2	1
202.6	1
202.8	1
203.125	1
205.6	1
208.8	1
209.1	1
209.4	1
211.3	1
211.9	1
212.3	1
212.5	1
213.2357	3
214.3	1
214.6	1
215.225	1
215.9	1
216.15	1
216.4	1
217.2727	1
226	1
227.2	1
227.5	1
227.8	1
228.4	1
228.9	1
229.1	1
229.5	1
230.2	1
230.5	1
230.8	1
231.3	1
237.5	1
240.3	1
240.55	1
241.1326	3
242.3	1
243.4	1
244.6	1
245.1	1
245.4	1
248.5	1
252.8	1
253.2	1
253.7	1
253.9	1
255.306	217
256.4	1
256.6	1
257.1	1
257.7	1
258.2	1
259	1
259.4	1
265.5	1
269.8	1
270.1	1
270.3	1
270.5	1
270.75	1
271.24	1
273.3144	999
274.9	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00251; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=255.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 230
39	1
39.85	3
40.25	3
40.87857	19
41.15417	33
41.9	1
42.1	1
42.3	1
42.675	5
43	11
43.3	8
50.1	1
50.4	1
50.8	4
52.1	3
52.8	12
53.12727	30
54.1	3
55.10124	221
56.2	1
56.4	1
56.7	3
57.1	3
57.35	3
59.3	1
61.1	1
61.3	3
62.8	1
63.1	3
63.8	3
64.1	1
65.058	69
65.7	3
66	4
66.5	18
67.12022	380
68.2	3
68.5	4
68.8	14
69.17333	41
73.4	1
74.6	1
75.05	3
75.4	1
75.74	7
77.03099	389
79.07459	830
80.1	12
81.10498	330
81.95	3
82.3	1
82.9	12
83.8	1
88.4	3
89.1	4
89.6	5
91.05172	999
91.83334	16
93.1236	221
94.2375	11
95.31818	30
95.7	3
97	1
97.4	1
101.2	4
101.5	3
101.7	1
102.425	11
103.0652	63
105.0369	508
105.9	4
106.6	7
106.9533	41
107.5	1
108.2	1
108.5	1
108.8167	8
109.3	1
113	1
113.2	1
113.7	3
114.1	4
115.0824	140
116.145	55
117.1182	173
118.2	5
119.0182	121
120.1	8
120.9333	8
121.3	7
121.8	3
125.1	1
125.8	3
126	1
126.25	3
126.985	27
127.3	16
128.043	274
129.0914	271
131.0603	79
132.025	5
132.4	3
133.05	16
133.5	4
134.5	1
134.8	1
135.2	1
135.4	1
138.2	1
138.76	14
139.2455	15
139.925	5
141.0988	115
142.0936	85
143.1207	126
144.1107	38
145.08	69
146.9	3
147.3	3
147.5	1
150.3	1
150.8	3
151.15	5
152.1	8
152.45	3
153	11
153.5	4
154	10
154.4375	11
155.0535	59
156.1148	37
157.2109	63
157.8	1
158.025	5
159	11
161.1	3
161.4	1
163.6	1
163.8	1
164.1	1
164.3	1
165	14
165.8	1
166.2	1
166.5	1
166.7	7
167	8
167.9	8
168.3	10
169.0471	47
169.5	5
170.1	5
170.95	14
171.4	11
172.2	1
172.4	4
172.85	3
173.35	5
176.9	3
177.55	5
178.05	3
178.3	3
178.6	1
178.9	1
179.2	1
179.4	1
179.8	1
180.3	1
180.525	5
180.85	3
181.15	5
181.8	4
182.25	3
182.55	5
183.0444	12
183.9	1
184.125	5
184.8333	8
185.3	14
187.4	1
188	3
189.1	1
193	1
193.4	3
193.7	1
194.9	4
195.3	1
196.8	5
197.1	4
197.5	4
198.6	1
198.8	1
199.1	5
199.325	5
199.6	1
200.05	3
200.8	1
201	1
201.6	1
208.8	1
209.25	3
209.9	1
210.8	1
211	1
211.4	1
213.2	1
213.5	1
216.6	1
221.2	1
222.8	1
224	4
224.25	5
225	4
225.2	1
225.5	4
226	7
226.2	7
226.8	3
237.1	1
238.8	1
239	1
239.4	4
239.9	1
240.3	1
252.1	3
252.7	3
253.1	1
253.4	1
254.2	1
297.5	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00252; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=255.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 219
38.925	1
39.3	1
39.8	1
41.10833	28
41.83333	1
42.1	1
43.12049	18
43.9	1
44.1	1
49.8	1
50	1
50.2	1
50.5	1
51.2125	1
51.6	1
51.9	1
53.10578	11
53.89584	2
55.0789	207
56.025	1
57.1	2
58.1	1
58.6	1
58.8	1
59.05	1
59.3	1
60.4	1
61.6	1
62	1
62.6	1
62.9	1
63.3	1
63.7	1
64	1
65.04916	27
67.10937	511
69.08909	90
70.3	1
70.55	1
70.9	1
71.275	1
71.6	1
72.7	1
73.1	1
73.9	1
74.1	1
74.46667	1
74.7	1
74.9	1
75.88636	2
77.08499	279
79.06037	774
81.11091	723
83.11425	36
84.5	1
84.9	1
85.5	1
86.8	1
87.5	1
88	1
88.3	1
89.1	2
91.0709	999
93.0979	458
95.07458	284
96.83333	1
97.33334	1
100.9	1
101.3	1
103.0676	58
105.0453	886
107.0566	172
109.118	35
111.2	1
112.5	1
112.7	1
113.2	1
113.8273	2
115.0552	85
117.0917	244
119.0618	314
121.0918	35
122	1
122.2	1
122.4	1
123.1146	4
123.9	1
124.95	1
126.48	2
128.0922	148
129.0982	231
131.1412	275
133.1262	73
133.8	1
134.1	1
135.0646	9
136.8	1
137.25	1
137.9	1
138.3	1
138.9091	2
139.3	1
139.5	1
139.7	1
141.1651	58
143.1033	247
145.1046	319
147.1512	73
148.1	1
149.1277	7
150.5	1
151	1
151.25	1
152.12	1
153.1217	8
155.1051	66
157.1317	184
159.1379	91
161.1684	43
162.02	1
162.5	1
162.7	1
163	1
163.6	1
164.2	1
164.9586	3
166.5	1
167.0923	5
169.0975	35
171.123	82
172.0105	3
173.2025	42
174.1	1
174.3667	1
175.2047	4
176.8	1
177.025	1
177.85	1
178.2	1
178.4	1
178.6	1
178.8	1
179.1	1
179.3	1
179.7	1
180.3	1
181.4	1
182.2219	3
183.1679	23
184.2077	20
185.1721	63
186.1571	6
187.1825	10
188.2	1
189.35	1
190.35	1
190.9	1
191.2	1
191.4	1
193.2	1
193.4	1
193.6	1
193.9	1
194.6	1
194.9	1
195.3	1
196.4	1
197.2185	16
198.1048	4
199.2042	59
200.3167	3
201.0345	3
202	1
202.8	1
203.1	1
204.1	1
204.7	1
205.6	1
206.6	1
207	1
207.2	1
207.55	1
208.2	1
209.2	1
210.2667	1
211.1769	13
211.8	1
212.35	2
213.1778	8
214.5167	1
215.1	1
218.7	1
221	1
221.45	1
222.8	1
223.1625	1
223.5	1
224.15	1
225.203	12
226.1149	16
227.4	1
228.2	1
236.1	1
236.6	1
236.8	1
237.15	1
237.4	1
238.4	1
239.04	1
239.4	1
239.99	1
240.4069	3
252.1	1
252.65	1
253	1
253.3	1
253.7	1
254.4	1
255.3435	10

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00253; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=255.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 205
39	1
39.5	1
40.36667	1
41.02083	6
41.8	1
42.1	1
42.4	1
43.06184	10
44.1	1
44.9	1
49.9	1
50.3	1
51.03	1
51.55	1
51.8	1
52.2	1
52.6	1
53.15	2
53.44286	2
55.08997	118
56.05	1
56.3	1
56.95833	3
57.4	2
57.9	1
58.5	1
59	1
59.3	1
62.1	1
63.1	1
63.6	1
63.9	1
64.97368	5
67.10518	402
69.12157	103
70	1
70.5	1
71.0579	3
71.7	1
72.7	1
73.5	1
74.2	1
74.85	1
75.5	1
75.7	1
77.08988	91
79.0514	537
81.09929	923
83.12724	82
84.1	1
84.6	1
85.25	1
86.6	1
86.9	1
87.1	1
87.6	1
87.9	1
88.3	1
91.05938	696
93.09979	629
95.07002	544
96.3	1
97.05238	6
97.48333	2
99.9	1
100.8667	1
101.7	1
103.1545	26
105.0399	999
107.0555	387
109.1064	148
110.1	1
110.3	1
110.7	1
111.05	1
111.5	1
112	1
113.5	1
115.0781	36
117.1053	245
119.0796	430
121.106	136
122.1	1
123.0969	26
124.7	1
125.35	1
125.8	1
127.0095	6
129.095	166
131.1328	432
133.139	229
135.1239	75
135.95	1
136.5	1
137.1875	1
137.4	1
139.25	1
139.55	1
139.8	1
140.05	1
141.1906	21
143.0859	311
145.1066	710
147.1412	293
149.1614	48
149.8	1
150	1
150.5	1
150.7	1
151.175	1
151.5	1
151.9	1
152.8	1
153.4	1
153.9643	2
155.091	23
157.1524	245
159.1365	334
161.1208	248
163.1815	7
164.3	1
164.8	1
165.1	1
165.8	1
166.3	1
167.0679	4
168.1949	5
169.1131	37
171.106	197
173.1881	268
174.14	3
175.1823	46
176.2	1
176.4	1
176.85	1
177.3428	2
177.9	1
178.8	1
179.1667	1
179.4	1
179.6	1
180.1	1
180.7	1
181.0375	2
182.1062	4
183.1871	23
185.1519	188
187.1872	89
187.9	1
189.2083	21
192.1	1
192.5	1
192.9	1
193.3	1
193.8	1
194.35	1
194.8625	2
197.2188	29
199.2156	339
200.1738	28
201.2106	41
202.7	1
203	1
204.3	1
207.4	1
208.05	1
208.5	1
209.3	1
209.9	1
210.1667	1
211.131	23
212.2478	6
213.2197	73
214.2029	9
214.9	1
215.2	1
219.1	1
221	1
221.9	1
222.5	1
223.0875	2
224.2	1
225.2509	14
226.1695	17
227.2173	24
236.8	1
237.5	1
238	1
238.2	1
239.2	2
239.5	1
240.3269	14
241	1
251	1
251.6	1
252.3	1
253.2579	5
253.6	2
253.9	1
255.3292	215
256.3	1
256.6	1
257.1	1
278.2	1
279.3	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00254; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=255.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 204
40.9	1
41.25	1
42.8	1
43.275	1
51	1
51.25	1
52.25	1
52.8	1
53.1	1
53.5	1
53.9	1
55.06116	15
56.4	1
57	1
57.25385	2
58	1
58.4	1
58.7	1
62.8	1
63.7	1
64	1
64.4	1
65	1
65.28	1
66.2	2
67.09602	82
69.05938	29
70	1
70.6	1
70.96667	1
71.4	1
77.01428	8
77.8	1
79.02845	103
81.10039	384
83.11478	55
84.1	1
84.4	1
85	1
85.45	1
87.2	1
88.5	1
88.8	1
89.05	1
89.7	1
91.04673	177
93.08645	204
95.09349	274
97.1339	9
98	1
101.2	1
102.1	1
102.4	1
105.029	272
107.0606	203
109.1	107
110.1	1
110.8	1
111.2833	1
111.6	1
114.4	1
114.9	1
115.1	1
115.3	1
117.0942	74
119.1005	126
119.81	1
121.1227	119
121.8	1
122.25	2
123.05	36
124.7	1
124.9	1
125.1	1
125.3	1
126.3	1
126.5	1
126.7667	1
127.2	1
129.0645	33
131.1227	148
133.109	104
135.1187	71
135.9	1
136.3	1
137.1028	5
139.05	1
139.3	1
140.8	1
141.0778	1
141.4	1
141.7	1
143.0868	81
145.0957	447
147.1543	325
147.8375	1
148.3	1
149.1533	52
149.9	1
150.2	1
151.1546	3
151.9	1
152.825	1
153.3	1
153.6	1
154.2	1
155.173	5
155.8	1
157.1464	97
159.1498	375
161.1252	429
163.175	23
164.2	1
164.9	1
165.2	1
165.4	1
165.9	1
167.075	1
168	1
168.2	1
169.0688	5
170.0522	7
171.1064	84
173.1873	343
174.2	1
175.1858	56
177.2522	7
178.7	1
179.1	1
179.3	1
179.5	1
179.8	1
180.3	1
181.02	1
181.8	1
182.125	1
182.4	1
183.26	6
185.1597	159
187.1784	94
188.125	1
189.2171	63
190.9	1
191.2	1
192.6	1
192.9	1
193.2	1
193.5	1
193.9	1
194.4	1
194.9778	3
195.5	1
195.8	1
196	1
196.25	1
197.0654	8
199.19	428
201.1577	83
204.7	1
207.15	1
207.4	1
208.1	1
208.3	1
208.6	1
209.22	1
210.1	1
211.1074	8
211.8833	2
213.2211	87
214.25	2
219.3	1
219.9	1
221.3	1
221.75	1
222.1	1
222.4	1
222.9	3
223.2071	2
225.4	3
226.125	10
227.2648	42
228.6	1
231.1	1
233.8	1
235.9	1
236.2	1
236.6	1
237.2571	2
238.3	1
239	1
239.8	1
240.2728	15
247.1	1
247.5	1
249.7	1
252.3	1
252.5	1
252.8273	2
253.4526	6
255.3221	999
256.225	1
256.6	1
257.1	1
266.6	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00255; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=255.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 192
39.7	1
40.3	1
40.6	1
41.05	1
42.85	1
43.2	1
51.3	1
52.1	1
52.55	1
53.1	1
53.9	1
54.3	1
55.13438	1
55.7	1
56.5	1
56.7	1
56.96667	1
57.26667	1
64.6	1
65.17143	1
65.6	1
66	1
67.1087	2
69.11	1
70.95	1
73	1
75.7	1
76.94687	1
79.03707	4
81.09889	37
83.15549	4
83.8	1
84.4	1
85.2	1
85.4	1
87.2	1
87.5	1
88.75	1
89.1	1
89.95625	1
91.06081	12
93.11464	10
95.05223	31
97.09533	2
97.9	1
98.8	1
99.4	1
100.6	1
101.7	1
102	1
102.35	1
102.9333	1
105.0397	32
105.8	1
107.0559	21
109.0687	12
111.1107	1
112.2	1
114.3	1
114.98	1
115.9625	1
117.0489	7
119.0666	11
120.1864	1
121.124	17
123.0754	5
123.9	1
124.2	1
124.5	1
125.08	1
125.5	1
126.5	1
126.7	1
128.2	1
129.0603	1
131.1221	13
133.1493	15
133.8652	1
135.0994	11
137.0961	2
137.85	1
138.6	1
139.2	1
140.6	1
141.1	1
141.38	1
141.65	1
143.1234	5
145.0966	56
147.155	49
149.1474	14
149.9875	1
151.1698	8
151.9	1
153	1
153.3	1
154	1
154.4	1
155.1875	1
155.7667	1
156.2	1
157.1345	5
159.1372	50
161.1468	72
163.175	8
164	1
164.3	1
164.85	1
165.55	1
166.85	1
167.1	1
168	1
168.5	1
169.2375	1
171.0935	11
173.1823	46
175.16	18
176.1	1
177.2328	7
178.2	1
179	1
180.3	1
180.8667	1
181.2333	1
181.75	1
182.325	1
183.18	1
185.1584	27
187.1638	17
189.2186	22
190	1
190.25	1
190.8	1
191.1	1
191.4	1
191.6	1
193.1	1
193.4	1
194	1
195.1	1
195.4667	1
199.1981	76
201.191	44
202.2	1
202.7	1
204.7	1
205.2	1
205.5	1
206.5	1
206.9	1
208.2	1
208.8	1
209.45	1
209.9	1
210.2	1
210.5	1
211.0942	1
213.2207	18
214.0177	1
214.4	1
218.8	1
219.15	1
220.4	1
222.1	1
222.3	1
222.5	1
223.2727	1
224.3	1
224.55	1
225.5	1
227.2588	10
236.2	1
236.7	1
237.2433	1
238.6	1
238.85	1
239.1	1
240.2627	1
243.1	1
245.5	1
248.2	1
249.1	1
249.35	1
250.2	1
250.4	1
250.7	1
251	1
251.3	1
251.8667	1
252.2	1
255.3081	999
257.85	1

NAME: Androsterone; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255.3
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
INCHIKEY: InChIKey=QGXBDMJGAMFCBF-LISVHTKMSA-N
COLLISIONENERGY: 
FORMULA: C19H30O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00256; CAS 53-41-8; LIPIDBANK SST0002;
Comment: PrecursorMz=255.3, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 178
55.25	1
66.8	1
67.2	1
67.6	1
69.05	1
69.3	1
69.7	1
75.9	1
76.4	1
77.1	1
78.5	1
79.2	1
79.8	1
81.10497	1
83.1125	1
83.45	1
89.6	1
89.8	1
90.5375	1
91.065	1
91.6	1
92	1
92.5	1
93.12917	1
95.19494	1
96.05	1
96.4	1
97.04	1
102.5	1
102.8	1
105.0467	2
106	1
107.0608	1
108	1
108.325	1
109.0358	1
109.8	1
110.1	1
110.6	1
111.1	1
111.475	1
115.05	1
115.8	1
117.0953	1
117.8	1
118.05	1
119.0596	1
119.85	1
120.2	1
121.0674	1
122	1
122.2	1
123.0967	1
124.7	1
125.1	1
125.3	1
127.3	1
127.8	1
128.2	1
128.4	1
128.6	1
129	1
129.3	1
129.5	1
129.94	1
131.1563	1
132	1
132.3	1
133.1018	1
134.1	1
134.3	1
135.1333	1
136.15	1
137.145	1
139.2	1
141.4	1
141.8	1
142.1	1
142.35	1
142.9538	1
143.3	1
144.2	1
145.0954	6
147.1359	4
149.172	2
150	1
151.1682	2
153.2	1
155	1
155.9	1
156.4	1
157.1071	1
158.1	1
159.1152	5
159.9	1
161.1352	7
163.1551	1
165.15	1
165.8	1
166.7	1
168.65	1
169.1	1
170	1
171.0788	1
173.1752	5
175.1901	2
176	1
177.18	1
180.8	1
181.1	1
182.8	1
183.1	1
183.3	1
183.9	1
184.1	1
184.3	1
185.1836	4
185.925	1
187.2341	1
187.8	1
188.05	1
189.2011	4
192.8	1
195.2	1
195.45	1
195.7	1
197	1
197.2167	1
197.6	1
197.975	1
199.1796	11
199.9	1
201.1972	9
203	1
208.6	1
208.8	1
209.1	1
209.7	1
210.6	1
211.1	1
211.425	1
212.4	1
213.2534	3
214.1667	1
214.5	1
219.1	1
219.6	1
223.36	1
223.7	1
224.8	1
225.3167	1
227.2504	2
228.1	1
235.2	1
236.8	1
237	1
237.325	1
239.1	1
239.7	1
240.1867	1
245.5	1
245.9	1
247.2	1
248.3	1
249	1
249.3	1
249.85	1
250.2	1
250.65	1
251	1
251.4	1
251.75	1
252.35	1
255.3044	999
256.5346	1
257.9	1
279.6	1
285.3	1

NAME: Androstenedione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 287.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
INCHIKEY: InChIKey=AEMFNILZOJDQLW-WFZCBACDSA-N
COLLISIONENERGY: 
FORMULA: C19H26O2
RETENTIONTIME: 0.820917
IONMODE: Positive
Links: MassBank FFF00258; CAS 63-05-8; LIPIDBANK SST0028;
Comment: PrecursorMz=287.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 293
31.2	1
38.4	1
38.6	1
38.8	1
39.21429	1
39.7	1
41.12438	26
41.7	1
43.07278	44
44.55	1
45.2	1
50	1
50.25	1
50.8	1
51	1
51.25	1
51.9	1
53.10192	12
55.07708	79
56.05	1
57.10175	7
57.9	1
58.9	1
59.45	1
62.2	1
62.5	1
62.7	1
62.9	1
65.06517	16
67.0905	102
69.09943	126
70.1125	1
70.5	1
71.23125	2
71.9	1
73.6	1
74.25	1
74.8	1
75.15	1
77.08317	108
79.04396	536
81.11048	379
83.08607	75
84.625	1
84.9625	1
85.2	1
85.4	1
86.5	1
88.2	1
91.07205	188
93.12305	83
95.10303	71
97.10345	999
98.5	1
98.8	1
99.125	1
99.5	1
100.3	1
100.6	1
100.8	1
101.5	1
101.75	1
102.2167	1
103.0956	11
105.0576	105
107.0729	36
109.0824	624
110.9739	1
111.7	1
113.6	1
113.9	1
115.1589	15
117.0672	21
119.0686	27
120.2917	1
121.0916	11
123.0574	48
124.65	1
125	1
125.2	1
125.4	1
125.8	1
128.0982	20
129.0988	29
130.2234	7
131.1487	18
132.475	1
133.1723	7
133.95	1
135.085	2
135.65	1
136	1
136.3	1
137.2	1
137.55	1
138.6	1
138.8	1
139.3	1
139.7	1
140.5	1
141.1168	12
142.0552	7
143.0838	13
145.103	10
145.95	1
147.1357	2
147.9	1
148.36	1
149.15	1
149.9	1
150.1	1
150.3	1
150.8	1
151.0333	1
151.7	1
152.1323	4
153.1089	7
154.2655	3
155.1	12
157.2134	7
158.0933	2
159.1112	6
160.1	1
160.4	1
161.15	1
161.9	1
162.1	1
162.6	1
162.9667	1
163.5	1
164.25	1
165.05	6
166.0821	3
167.1	4
169.1631	5
170.185	1
170.4	1
171.1205	5
171.8	1
172.1333	1
172.84	1
173.1833	1
174.05	1
174.5	1
174.7	1
175.125	1
175.95	1
176.2	1
176.5	1
176.9	1
178.1357	1
179.1136	3
179.875	1
180.3194	2
181.1118	4
182.125	1
183.1474	2
184.14	1
184.4	1
185.1412	2
185.5	1
185.8375	1
186.225	1
187.3	1
188.3	1
189.15	1
190.2	1
190.65	1
191.6	1
191.8	1
192.16	1
193.19	1
193.5	1
193.875	1
194.3333	1
195.3136	1
196.32	1
196.6	1
197.17	1
197.45	1
197.9	1
198.4	1
198.96	1
200.2	1
200.425	1
201.179	1
202.1044	8
203.3	1
203.5	1
203.9	1
204.6	1
205.1	1
205.45	1
205.9	1
206.2	1
206.4	1
206.7	1
207.1	1
207.4	1
207.9	1
208.3	1
209.35	1
209.85	1
210.1	1
210.3	1
210.6	1
211.25	1
212	1
212.45	1
214.156	6
215.1571	3
215.9	1
216.3	1
216.55	1
217.3	1
217.5	1
218.8	1
219.6	1
220.2	1
220.9	1
221.275	1
222.8	1
223.1	1
223.3	1
224.2	1
224.45	1
225.08	1
225.9167	1
226.2875	1
226.975	1
227.2	1
227.6	1
228	1
228.3333	1
229.225	1
230.1	1
230.4	1
230.6	1
230.9625	1
231.6	1
235.1	1
235.7	1
236.1	1
238.5	1
239.05	1
240	1
240.9	1
241.2	1
241.65	1
242.1	1
242.3	1
242.7	1
242.9	1
243.3	1
243.8	1
244	1
244.4	1
244.6	1
250.2	1
251.5	1
251.8	1
252.2	1
252.4	1
252.8	1
253	1
253.25	1
253.5	1
253.9	1
254.2	1
254.4	1
254.8	1
255.05	1
255.4	1
256	1
257	1
257.4	1
257.6	1
258.125	1
258.5	1
259.2	1
261.4	1
266.4	1
267.3	1
268.25	1
269	1
269.9	1
270.2	1
271.2	1
271.4	1
272.1	1
286	1
286.8	1
287	1

NAME: Androstenedione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 287.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
INCHIKEY: InChIKey=AEMFNILZOJDQLW-WFZCBACDSA-N
COLLISIONENERGY: 
FORMULA: C19H26O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00259; CAS 63-05-8; LIPIDBANK SST0028;
Comment: PrecursorMz=287.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 263
37.7	1
38.8	1
39.225	1
39.5	1
41.12938	4
41.7	1
41.9	1
43.08766	10
44.6	1
44.85	1
45.2375	1
45.6	1
50.1	1
50.3	1
50.5	1
50.7	1
51.1	1
51.7	1
52.025	1
52.3	1
53.11744	2
55.08207	22
56.1875	1
57.07396	2
57.9	1
58.15	1
58.75	1
59.16666	1
62.375	1
63	1
63.4	1
63.6	1
65.19	1
67.10173	32
69.10309	45
70.2	1
71.065	2
71.9	1
72.8	1
73.1	1
73.35	1
74.8	1
75	1
75.99286	1
77.0905	20
79.05285	181
81.11229	153
83.08035	45
84.29167	1
84.6	1
85.12424	1
85.9	1
87.3	1
88	1
88.7	1
89.2	1
91.05232	54
93.10141	42
95.10499	47
97.09997	999
99.1	1
99.8	1
100.1	1
100.9	1
101.5	1
101.9	1
102.175	1
103.1082	3
105.0417	48
107.091	29
109.0781	711
111.1178	2
112.75	1
113.2	1
113.45	1
113.7	1
114.07	1
115.088	4
117.1085	14
119.0826	26
121.0808	14
123.0653	75
123.98	1
124.4	1
124.7	1
125.3	1
126	1
126.3	1
126.5	1
128.1106	6
129.1037	13
131.1325	19
133.132	16
135.1644	3
136.075	1
137.1151	1
137.8	1
138.2	1
138.6	1
139	1
141.1068	6
142.1261	6
143.0795	13
144.1139	5
145.1066	19
146.0636	1
147.139	6
149.1462	2
150.1429	1
151.15	1
152.22	1
153.1042	2
155.0805	7
156.1162	5
157.1513	8
159.1457	10
160.3267	1
161.0905	4
161.9	1
162.125	1
163.2267	1
165.1161	3
166.0067	1
167.1675	4
168.1698	2
169.0953	10
171.1037	7
173.1901	6
174.0867	1
175.1467	1
175.8	1
176.1	1
176.8417	1
177.25	1
179.2273	1
181.1967	4
182.2403	1
183.165	5
184.1909	1
185.1749	8
186.0591	1
187.2018	2
188.8	1
189.1154	1
190.175	1
190.8	1
191.1	1
191.3	1
191.6	1
192.0167	1
192.8	1
193.2778	1
194.0615	1
195.108	2
196.1895	2
197.2348	1
197.8	1
198.1846	1
199.2661	2
200.248	1
201.2279	3
202.0463	3
203.1611	2
204.1	1
204.3	1
204.5	1
205	1
205.6	1
205.9	1
206.1333	1
207.3333	1
207.9	1
208.4167	1
209.1798	2
210.2	1
210.4167	1
211.1717	2
213.2267	2
214.1677	17
215.1551	2
216.2	1
217.1	1
217.5	1
217.9	1
218.5	1
219.1	1
219.35	1
219.6	1
220.2	1
220.4	1
221.22	1
221.8667	1
222.3	1
223.2	1
223.8	1
224.3	1
224.5	1
225.1706	1
226.23	1
227.2423	1
228.3588	1
229.2104	4
231.0929	1
231.8	1
232.1	1
233.35	1
233.8	1
234.5	1
234.9333	1
235.2	1
235.5	1
236	1
236.4	1
236.6	1
237.7	1
238.35	1
238.7	1
239.16	1
240.3	1
240.5	1
241.35	1
242.1	1
242.6	1
243.1375	1
244.2026	1
245	1
245.3	1
245.6	1
248.9	1
249.4	1
250.2	1
251.0667	1
251.3647	1
251.9	1
252.7	1
253.4	1
254.3333	1
254.8	1
255.3	1
255.8	1
256	1
256.6	1
257.1	1
257.575	1
257.975	1
259.2833	1
266.7	1
267.7	1
268	1
269.05	1
269.3	1
270.4	1
270.9	1
271.5	1
271.7	1
271.9375	1
272.2333	1
272.6	1
284.7	1
285.2	1
285.4	1
286	1
287.1727	1

NAME: Androstenedione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 287.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
INCHIKEY: InChIKey=AEMFNILZOJDQLW-WFZCBACDSA-N
COLLISIONENERGY: 
FORMULA: C19H26O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00260; CAS 63-05-8; LIPIDBANK SST0028;
Comment: PrecursorMz=287.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 241
39.1	1
39.3	1
41.03333	1
43.15306	2
43.7	1
44.2	1
44.5	1
44.7	1
45.15	1
45.4	1
50.8	1
51.1	1
51.3	1
51.9	1
52.8	1
53.1	1
54	1
55.0521	5
56	1
56.3	1
56.99444	1
57.28095	1
58.5	1
58.9	1
59.4	1
60.7	1
64.4	1
64.91818	1
65.24	1
65.6	1
65.9	1
67.09185	7
69.1081	13
71.00476	2
71.8	1
72	1
73.1	1
73.4	1
75.2	1
75.4	1
75.6	1
75.9	1
77.12824	3
79.0627	58
81.11236	42
83.09023	44
84.11875	1
85.05862	1
85.8	1
86.6	1
87.3	1
87.6	1
87.9	1
88.85	1
89.5	1
91.05689	16
93.11028	22
97.0945	999
99.11428	1
100.8	1
101.5	1
101.9	1
102.65	1
102.9542	1
105.0573	27
107.0995	24
109.0698	751
111.048	3
111.8	1
113.1	1
113.3	1
113.5	1
114.3	1
115.2	1
117.0871	7
119.0699	21
119.8187	1
121.0719	13
123.0616	77
124.5	1
124.84	1
125.3	1
125.6	1
126.4	1
127.0545	1
128.0592	1
129.0813	5
131.1451	15
133.1326	23
133.9	1
134.2	1
135.1265	6
137.0873	2
138.2	1
138.76	1
139.1	1
141.1257	2
142.0607	1
143.0988	12
145.1261	28
147.1578	12
149.1347	6
150.0833	2
151.0735	2
152.18	1
153.0767	1
155.0993	6
156.2091	1
157.0868	10
159.1204	18
160.0273	1
161.1166	7
161.84	1
163.1167	3
165.1452	1
166.1074	1
167.1447	2
168.1755	1
169.1162	11
171.0978	15
173.1762	22
174	1
175.0886	3
176.1	1
176.5	1
177.1684	2
178.05	1
178.5	1
179.0526	1
179.5	1
180.2548	1
181.1689	4
183.147	6
185.1406	17
187.1878	7
187.9833	1
188.4	1
189.1448	1
190.1	1
191.1625	1
192	1
192.25	1
193.1454	1
193.9	1
195.1789	5
196.1115	2
197.1778	1
198.2769	1
199.19	6
201.1268	3
202.0892	3
203.0375	2
203.7	1
204	1
204.7	1
205.2083	1
205.6	1
206.2	1
207.3385	1
207.9	1
208.3	1
209.1802	7
210.3	1
211.1765	16
212.3588	1
213.2184	5
214.1904	20
215.2098	2
215.969	1
217.1452	1
218.1	1
218.4	1
219.3	1
220.05	1
221.1353	1
222.2171	1
223.5	1
225.2364	3
226.1565	1
227.2462	5
229.2265	27
230.275	1
230.5	1
231.1526	3
232	1
233.7	1
233.9	1
234.5	1
235.2	1
235.4	1
236.4	1
238.3	1
239.3	1
239.5	1
240.1	1
240.4	1
241.2417	1
241.9	1
242.1667	1
242.45	1
243.1857	1
243.4625	1
244.2084	2
245.075	1
245.8	1
246.3	1
249.4	1
249.7	1
250.3	1
251.2237	5
252	1
252.2	1
252.7	1
253.15	1
253.9	1
254.1572	1
254.9833	1
255.275	1
255.5	1
256.15	1
256.8	1
257.0625	1
257.5	1
258.1889	1
259.1911	3
260.3	1
260.5	1
266.7	1
267.1	1
267.6	1
268	1
268.3	1
269.2595	5
271.05	1
272.1	1
280.5	1
282.5	1
285.1	1
285.4	1
287.2119	15
288.2	1

NAME: Androstenedione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 287.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
INCHIKEY: InChIKey=AEMFNILZOJDQLW-WFZCBACDSA-N
COLLISIONENERGY: 
FORMULA: C19H26O2
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00261; CAS 63-05-8; LIPIDBANK SST0028;
Comment: PrecursorMz=287.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 249
39.05	1
39.3	1
40.4	1
40.65	1
41.2	1
41.8	1
42.2	1
42.4	1
43.04737	1
43.9	1
44.8	1
45.4	1
45.7	1
52.85	1
53.2	1
53.55	1
53.9	1
54.1	1
54.4	1
54.97917	1
56.5	1
56.95	1
57.4	1
59	1
59.3	1
60.8	1
63.2	1
63.7	1
65.2	1
65.6	1
65.8	1
66	1
66.4	1
67.33462	1
68	1
68.3125	1
69.09559	3
69.9	1
70.1	1
70.3	1
70.5	1
71.16522	1
72.9	1
73.3	1
74.1	1
76.83889	1
77.27727	1
79.09009	9
79.9	1
81.09226	12
83.08787	39
84.1	1
85.00968	1
85.9	1
86.1	1
86.55	1
87	1
89.3	1
89.76667	1
90.1	1
91.09191	3
93.07306	9
97.09182	999
99.175	1
99.7	1
100.9	1
101.15	1
101.7	1
102.3	1
102.9	1
103.3	1
103.5	1
104.9941	11
109.0693	670
111.0314	2
112.1	1
113.15	1
114.6	1
114.85	1
115.1	1
117.1115	3
117.7	1
119.0622	12
119.7625	1
121.135	13
123.0543	55
124.1	1
124.9	1
125.1	1
125.3167	1
125.95	1
126.2	1
126.85	1
127.3	1
129.0208	2
131.1403	8
132	1
133.1351	18
134.0625	1
135.0546	6
135.7	1
136.3	1
137.1257	3
138.1333	1
138.9	1
139.9	1
140.2	1
141.0805	1
141.9	1
143.0941	7
145.103	26
147.1202	13
149.1419	9
150.1335	3
151.1585	3
152	1
153.225	1
155.1027	3
157.126	8
159.157	21
161.117	11
163.1477	5
164.1	1
165.15	2
166.15	1
167.1278	1
167.7	1
169.0743	10
171.1157	15
172.1	1
173.1928	35
175.1294	5
176.2	1
176.5	1
177.1941	4
179.1802	2
180.1714	1
181.1259	4
182.0682	1
183.1679	9
185.1492	25
186.0121	1
187.1747	17
188	1
189.1676	3
191.179	4
191.8	1
192.1	1
192.3	1
193.2613	1
193.97	1
195.1345	9
197.1915	3
198	1
199.1784	8
200	1
201.156	4
201.9684	1
202.4	1
203.1559	3
203.9	1
204.1	1
204.3	1
205.2049	2
206.6	1
206.9714	1
207.3	1
209.1768	11
209.9	1
211.1787	33
213.1955	8
214.1858	6
215.1685	1
216.0617	1
217.2143	7
218.4	1
218.875	1
219.3	1
220.1	1
220.7	1
221.4333	1
222.1	1
223.1992	2
224.3	1
225.2345	8
226.5	1
227.2684	13
229.2075	66
230.0833	1
231.1255	3
231.95	1
232.3	1
232.85	1
233.2	1
233.55	1
234.05	1
235.1	1
235.6	1
236.1409	1
237.3	1
237.5	1
237.75	1
238.1	1
239.0364	1
240.2455	1
241.2632	6
243.23	2
244.1766	2
244.7	1
245.3	2
246.1	1
248.9	1
249.325	1
249.6	1
250	1
251.2323	22
252	1
252.4	1
253	1
253.9333	1
254.2	1
254.6875	1
255.3454	1
255.8	1
256	1
256.4	1
256.9	1
257.5	1
258.2	1
259.2012	3
266.9	1
267.3667	1
267.9	1
269.2711	41
270.3	1
270.75	1
271.2	1
271.8	1
272.0955	1
272.7	1
282.4	1
283.1	1
283.6	1
283.8	1
284.05	1
284.8333	1
285.5	1
287.2589	285
288.7	1

NAME: Androstenedione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 287.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
INCHIKEY: InChIKey=AEMFNILZOJDQLW-WFZCBACDSA-N
COLLISIONENERGY: 
FORMULA: C19H26O2
RETENTIONTIME: 0.8209
IONMODE: Positive
Links: MassBank FFF00262; CAS 63-05-8; LIPIDBANK SST0028;
Comment: PrecursorMz=287.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 281
38.8	1
40.5	1
40.9	1
41.2	1
43	1
43.2	1
43.4	1
44.7	1
52.85	1
53.3	1
54.93333	1
55.3	1
56.8	1
57.4	1
63.4	1
64.9	1
65.3	1
66.1	1
66.94375	1
67.24167	1
67.7	1
68.05	1
68.55	1
68.975	1
71.075	1
71.3	1
71.5	1
76.1	1
77.2	1
77.8	1
78.2	1
79.02632	1
81.04167	1
83.08979	7
83.9	1
84.15	1
85.1	1
85.375	1
87.4	1
89.1	1
90.3	1
91.25714	1
92	1
92.225	1
92.5	1
93.01579	1
97.08359	250
98.5	1
99.18333	1
101	1
103.2	1
104.2	1
105.0869	1
105.9375	1
106.2	1
109.0663	132
110.025	1
111.1	1
111.4	1
112.2	1
112.95	1
113.35	1
114.7	1
115.1	1
115.9	1
116.4	1
116.7	1
117.1222	1
117.6	1
117.9	1
118.4	1
119.114	1
121.0274	2
123.0416	10
124.3	1
124.5	1
125.3833	1
126	1
126.55	1
127	1
127.3	1
127.5	1
128.4	1
129	1
129.2	1
129.5	1
130	1
131.1698	1
132.2	1
132.4	1
133.1498	3
135.0589	1
136.34	1
137.0891	1
137.8	1
138.2	1
138.5	1
138.8	1
139.0625	1
139.6	1
140.5	1
141.14	1
141.425	1
141.7	1
142	1
142.3	1
143.065	1
144	1
144.2	1
145.0629	5
147.1547	4
147.8833	1
148.28	1
149.1803	2
150.1311	1
151.1763	1
152	1
153.088	1
153.9	1
155.2368	1
155.85	1
156.125	1
156.46	1
157.1414	2
158.125	1
159.1436	5
161.0937	2
162.3	1
163.1303	1
163.8	1
164.45	1
165.1268	1
166.05	1
166.9	1
167.2	1
167.55	1
169.1065	2
170.1	1
171.1217	3
173.1663	11
174.3	1
175.13	1
176.2	1
176.4	1
177.1789	2
178.4	1
179.4	1
179.85	1
180.2	1
180.425	1
181.1051	1
182	1
182.3	1
183.149	2
184.1	1
184.3	1
185.1502	8
186.14	1
187.1881	7
188.3	1
189.1	1
189.9	1
190.1	1
191.1484	2
193.1138	1
194	1
195.1844	3
196.5	1
197.1588	1
199.2261	4
200	1
200.45	1
201.1264	1
202	1
202.6	1
203.1951	1
203.9	1
204.3	1
205.2195	3
206	1
206.8	1
207.075	1
207.4	1
208	1
209.143	3
210.0667	1
211.1504	17
212.15	1
213.1845	3
214.0133	1
215.09	1
215.9	1
216.2	1
217.2203	5
218.2	1
218.6	1
219	1
219.2	1
219.7	1
220.6	1
221.35	1
222.3	1
222.7	1
223.2188	1
224.2	1
225.2231	3
226	1
226.375	1
227.2241	7
229.2041	31
230.35	1
231.1342	1
232.05	1
233.2	1
234.8	1
235.3	1
235.7	1
235.95	1
236.5	1
236.85	1
237.2	1
238.1	1
239	1
239.2	1
239.4	1
239.6	1
240.425	1
241.2551	3
242.2	1
243.2823	1
244.04	1
245.3161	1
248.7	1
248.9	1
249.1	1
249.35	1
249.6	1
249.85	1
251.2367	14
252	1
252.5	1
253.2	1
253.95	1
254.3	1
254.5	1
255.08	1
255.8	1
256	1
256.35	1
257.175	1
257.6	1
258	1
258.5	1
259.1877	1
260.4	1
264.9	1
265.1	1
266.7	1
267.1	1
267.3	1
267.8833	1
269.2694	39
270.4	1
271.1	1
271.5	1
272.3	1
273.3	1
276.4	1
277.7	1
280.1	1
281.1	1
281.3	1
282	1
282.3	1
283.2	1
283.5	1
287.2629	999
288.6	1
288.8	1
289.3	1
289.7	1

NAME: Androstenedione; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 287.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: O=C(C4)C=C(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
INCHI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
INCHIKEY: InChIKey=AEMFNILZOJDQLW-WFZCBACDSA-N
COLLISIONENERGY: 
FORMULA: C19H26O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00263; CAS 63-05-8; LIPIDBANK SST0028;
Comment: PrecursorMz=287.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 225
36.1	1
71.1	1
80.9	1
81.8	1
82	1
82.2	1
82.4	1
82.95556	1
83.3	1
91.3	1
93.2	1
93.7	1
94.95	1
95.4	1
96.05	1
97.0739	5
98.3	1
104.8	1
105.2	1
105.8	1
106.5	1
107	1
109.0426	3
110.6	1
110.9	1
111.4	1
115	1
118.6	1
118.9	1
120.2	1
120.98	1
121.4	1
122.2	1
123.1	1
123.3	1
130	1
130.4	1
131	1
131.4	1
131.8	1
133.1375	1
134	1
135	1
135.3	1
136.8	1
137.2	1
139.5	1
140.6	1
141.1	1
141.8	1
142.6	1
142.9	1
143.2	1
143.85	1
144.2	1
145.1	1
145.9	1
147.063	1
147.8	1
148.2	1
149.1	1
149.3	1
149.5	1
150	1
151.1	1
151.6	1
152.8	1
153.1	1
153.4	1
154.2	1
154.5	1
154.7	1
155.15	1
156.6	1
156.8	1
157	1
157.35	1
158.4	1
159.0154	1
161.0944	1
162.7	1
162.9	1
163.1	1
163.3	1
164.4	1
164.6	1
165.075	1
165.3	1
166.7	1
167.1	1
168.3	1
168.5	1
168.8	1
169.0429	1
169.4	1
169.8	1
170.4	1
171.0909	1
171.6	1
172.2	1
173.192	1
175	1
175.3	1
176.5	1
176.8	1
177.23	1
177.6	1
178.1	1
178.9	1
179.3	1
179.9	1
180.8	1
181.2	1
182.775	1
183.1	1
184.3	1
185.1957	1
185.5	1
186.3	1
186.9	1
187.2786	1
189.1	1
189.375	1
190.3	1
191.1385	1
193.1333	1
194.1	1
194.9	1
195.1	1
196.7	1
196.95	1
198.4	1
199.2118	1
200	1
200.675	1
201.2	1
201.7	1
202.9167	1
203.4	1
204.1	1
204.3	1
205.09	1
205.8	1
206.3	1
206.9	1
207.3	1
207.5	1
208.55	1
209.1346	1
209.85	1
210.3	1
211.1691	1
212.2	1
213.26	1
213.95	1
214.4	1
215	1
215.2	1
216	1
216.4	1
217.1875	1
222	1
222.4	1
223	1
223.24	1
223.5	1
224.3	1
225.0316	1
225.3615	1
226.4	1
227.256	1
227.9	1
229.1971	5
230	1
231.0667	1
231.54	1
235.8	1
236.1	1
239	1
239.3	1
240.5	1
241.25	1
243.2	1
243.5	1
244.1	1
244.6	1
244.95	1
245.2333	1
245.7	1
250.4167	1
251.2379	3
254	1
255.225	1
256.4	1
256.8	1
257.3	1
257.5	1
257.9	1
258.6	1
259.2286	1
266	1
267.1	1
267.8	1
269.2564	8
270.7	1
272.1	1
272.65	1
279	1
280.4	1
280.9	1
281.1	1
281.6	1
282.1	1
282.3	1
282.55	1
282.8	1
283	1
283.3	1
283.7333	1
284.2	1
284.5167	1
287.2559	999
289.25	1
289.6	1
291.8	1

NAME: Stigmasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 395.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=HCXVJBMSMIARIN-WWUFFIEYSA-N
COLLISIONENERGY: 
FORMULA: C29H48O
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00265; CAS 83-48-7; LIPIDBANK SST0019;
Comment: PrecursorMz=395.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 318
37.95	1
38.4	1
39.2	1
39.9	1
40.2	1
41.08868	28
43.10679	203
44.2	1
44.5	1
49.8	1
50.5	1
50.9	1
51.2	1
51.5	1
52	1
53.21538	7
53.6	2
55.09276	477
57.14452	267
57.9	1
62.7	1
63.2	1
63.7	1
64	1
64.4	1
64.775	2
67.10801	451
69.09226	597
71.12986	112
72.2	1
72.5	1
73.5	1
75.6	1
77.07161	43
79.04245	410
81.12834	999
83.13699	427
85.13173	28
86.15	1
87.4	1
88.35	1
88.6	1
88.9	1
89.2	1
91.05493	361
93.12058	684
95.06585	890
95.9	2
97.15765	45
97.8	1
98	1
98.35	1
99.15	1
101.7	1
102.5778	2
103.1438	8
105.0838	713
107.066	431
109.128	363
110.4	1
111.0667	3
111.7	1
113.75	1
114.05	1
114.5	1
115.0318	12
117.0846	122
119.1066	384
121.1307	205
123.099	52
123.9	1
125.2	1
126.3	1
126.5	1
126.9	2
129.1273	76
131.1658	237
133.1405	227
135.1565	130
135.9	1
136.2	1
136.7	1
137.1187	4
141.3139	10
143.1078	98
145.1235	312
146.0063	8
147.1424	224
149.2142	43
150.4	1
150.7	1
151.05	1
151.6	1
151.9	1
152.3	1
153	1
153.4	1
153.9	1
154.2	1
155	6
157.2046	87
159.1472	239
161.161	135
161.95	1
162.2	1
163.108	7
163.9	1
164.1	1
164.8	1
165.15	1
165.5	1
165.9	1
166.3	1
166.6	1
166.9	1
167.2	2
168.18	3
169.1077	14
170.1892	10
171.0942	55
173.1929	120
173.9	2
174.1	2
175.159	32
176.6	1
177.2333	3
177.6	1
178.1	1
178.4	1
179.55	1
180.5	1
180.8	1
181.3	1
181.5	1
181.9	1
182.2	1
182.4	2
183.1842	10
184.2933	8
185.2052	66
187.1687	64
187.95	1
189.2364	12
190.3	1
190.85	1
191.4	1
193.45	1
194.7	1
194.95	1
195.2	1
195.5	1
195.8	1
196.325	1
197.1625	21
198.5	5
199.1894	60
200	5
201.1947	60
202.2	1
202.4	1
202.6	1
203.125	2
203.5	1
204.4	1
205	1
205.4	1
205.7	1
209.1	1
209.4	1
209.95	1
211.24	13
212.1513	10
213.2631	50
214.2905	6
215.1465	19
216.85	1
217.2	1
217.5	1
217.8	1
219.1	1
219.3	1
220.4	1
221.05	1
222.3	1
222.85	1
223.2	1
223.4	1
224.5	1
225.1129	8
225.8	1
226.28	3
227.2714	15
227.975	1
228.2	1
228.9	2
229.2529	5
230.2	1
230.9	1
231.1	1
231.5	1
232.8	1
233.3	1
235.3	1
236	1
237.9	1
238.3	1
238.5	1
238.7	1
239.1	4
240.1333	2
240.5	1
241.2	6
242.2	1
242.4	1
242.7	1
243	1
243.4	3
245.1	1
245.3	1
249.3	1
251.25	1
251.8	1
252.9	1
253.3357	4
254.275	2
254.7	1
255.1	3
255.4733	8
256.1	1
256.5	1
256.7	1
257	1
257.2	1
257.55	1
258.4	1
259.5	1
264.2	1
265.225	1
265.5	1
266	1
267.2762	6
268.1	1
268.4	1
268.8	1
269.4417	3
270.5	1
270.95	1
271.4	1
271.7	1
273.6	1
276.35	1
277.9	1
278.2	1
279.15	1
279.8	1
280.2	1
280.7	1
281.2	1
281.7	1
281.95	1
282.5	1
282.8	1
283.1	1
283.35	3
283.6	1
284.7	1
285.4	1
287	1
287.6	1
289	1
291.9	1
293.1	1
294.2	1
294.4	1
294.7	1
295	1
295.2	1
295.5	1
295.9	1
296.3	1
297.1	1
297.3	1
297.6	1
299.45	1
307.3	1
308	1
308.5	1
309.55	1
310.05	1
310.5	1
310.8	1
311.05	1
311.45	2
311.8	1
313	1
313.5	1
313.9	1
321.3	1
321.5	1
323.1	1
323.3	1
324.6	1
325.6	1
337	1
337.35	1
339.5	1
340	1
340.2	1
347.4	1
348.4	1
351.2	1
365.25	1
365.6	1
365.9	1
366.5	1
379.3	1
395.5	1
395.8	1

NAME: Stigmasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 395.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=HCXVJBMSMIARIN-WWUFFIEYSA-N
COLLISIONENERGY: 
FORMULA: C29H48O
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00266; CAS 83-48-7; LIPIDBANK SST0019;
Comment: PrecursorMz=395.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 349
39	1
39.3	1
40	1
41.2	4
42.1	2
43.10652	100
44	1
51.025	1
51.9	1
52.5	1
52.8	1
53.25	4
54.06875	5
55.08062	290
57.13508	267
58.2	1
58.6	1
64.1	1
64.3	1
65.06	3
65.4	1
65.7	2
66.2	3
67.12513	299
69.12163	696
71.12093	206
72.9	1
75.8	1
76.1	1
76.3625	2
77.10392	16
79.05742	222
81.12632	999
83.12687	726
85.125	87
88.3	1
88.6	1
88.8	1
89.3	2
90.05454	3
91.05281	210
93.09816	643
95.06936	980
95.9	2
97.16111	168
98.1	1
98.5	1
98.85	1
99.2	1
99.4	1
100.6	1
101.2	1
101.4	1
102	1
102.2	1
102.575	1
103	3
103.5375	5
105.0769	564
107.0686	530
109.1362	538
110.1	1
110.4	2
111.0938	20
111.8	1
112.2	1
113.8	1
114.5	2
115.175	5
115.7571	2
117.1111	56
119.0712	413
121.1365	385
122.0643	4
123.1142	136
124.2	1
124.4	1
124.9	2
125.1	2
125.4	1
126.5	1
127.0667	2
127.3	1
128.1	9
129.3	11
131.1208	188
131.9267	9
133.136	332
133.8692	8
135.1459	282
136.2	2
137.0907	27
140	1
140.7333	2
141.9591	7
143.0716	61
145.1278	409
147.1535	534
148	2
149.188	127
149.9	1
150.3	1
150.8	2
151.13	3
151.4	3
152	1
153	1
153.7	1
154	1
154.2	1
154.4	1
155.1636	7
155.75	4
156.0375	5
157.1494	96
159.1409	419
161.1504	348
162.2333	4
163.1761	70
164.75	1
165.2	2
165.5	1
167	1
167.8	1
168.375	1
168.7	2
169.0308	8
170.075	7
171.1481	84
173.2219	301
174.0727	3
175.1033	96
176.3	1
177.2453	16
179.375	1
179.6	1
180.7	1
181.1	1
181.5	1
181.95	1
182.325	1
183.2105	12
185.1491	99
187.1907	188
188.0833	2
189.2348	73
191.1778	6
191.5	1
192	1
192.7	1
192.9	1
193.1	1
194.8	1
195.1	1
195.3	1
195.6	1
196.35	1
197.2053	12
199.2575	102
201.2006	208
202.4	1
203.3183	34
205.1857	4
205.6	1
207.3	1
209	1
209.2	1
210.3	1
211.1067	9
212.255	12
213.2257	143
215.1899	148
216.075	1
216.3	1
216.6	1
217.3	8
218.5	1
218.8	1
219.06	2
219.5	1
221.25	1
221.5	1
222.9	1
223.2	1
223.4	1
223.9	1
224.2	1
225.1833	11
227.2883	88
228	2
228.2846	4
228.6	2
229.3552	36
230.4	1
231.1636	7
231.6	2
232.6	1
233.1	1
233.3	2
233.9	1
235.3	1
237.1	1
237.4	1
238.3	1
239.1938	10
240.22	3
241.2583	95
242.3	2
243.3	12
244.1	1
244.6	1
244.8	1
245.1167	2
245.5	2
245.8	1
247.3	1
250.9	1
252.1	1
253.2853	11
254.3	6
255.3402	67
256	1
256.8	1
257.1857	9
257.9	1
258.1	1
259.1	2
259.4375	5
259.8	1
260.6	1
260.95	1
261.3	1
261.5	1
261.7	1
262.2	1
263.9	1
264.7	1
266.3	1
266.5	1
266.7	1
267.2556	6
267.6	3
268.0846	4
268.5	1
269.3763	25
270.05	1
270.6	1
271.3235	5
272.8	1
273.3375	2
273.9	1
275.55	1
277	1
278.4	1
279	1
279.2	1
279.4	1
279.8	1
280.1	1
281	1
281.45	1
281.8	1
282.3	1
283.3654	17
284.2	1
284.4	1
284.8	1
285.4187	5
287.1	1
287.3	2
289.1	1
292.9	1
293.3	1
294.3	1
294.5	1
294.8	1
295.2625	2
295.8	1
296	1
297.3245	30
298.4	1
299.352	8
300.8	1
301.3	1
301.7	1
307.6	1
308	1
308.3	1
309	1
309.3	1
309.6	1
309.9	1
310.15	1
310.6	1
310.8	1
311	2
311.35	11
312.1	1
312.8	1
313.2286	4
313.6	2
313.9	2
314.7	1
315.4	1
320.4	1
322	1
322.2	1
323	1
323.4	1
324.7	1
325.1	1
325.3375	2
325.6	1
326.05	1
326.6	1
326.8	1
327.7	1
327.9	1
333.2	1
336.8	1
337.1	1
337.6	1
338.1	1
338.9	1
339.4533	5
340.2	1
340.7	1
349.8	1
350.3	1
351.1	1
351.6	1
352.35	1
352.9	1
353.2	1
353.65	1
364.6	1
365.4	1
366.4	1
366.7	1
367.2	1
367.4	1
367.8	1
380.1	1
380.45	1
380.7	1
380.9	1
393.3	1
394.6	1
395.5139	22

NAME: Stigmasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 395.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=HCXVJBMSMIARIN-WWUFFIEYSA-N
COLLISIONENERGY: 
FORMULA: C29H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00267; CAS 83-48-7; LIPIDBANK SST0019;
Comment: PrecursorMz=395.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 345
39.05	1
39.3	1
40.5	1
41	3
41.35833	5
41.7	1
42	1
42.3	3
43.10667	50
51.2	1
52.4	1
52.7	1
53.25	2
53.7	1
55.08123	116
57.15625	222
57.95	2
58.3	1
64	1
64.5	1
64.8	1
65.1	1
65.3	1
65.6	1
65.93333	3
67.15086	147
69.09554	679
71.14422	225
75.3	1
76.2	1
76.5	1
77.22727	5
79.03082	117
81.12936	850
83.11268	998
85.11473	108
85.9	1
86.2	1
87.3	1
89	1
89.3	1
89.95	3
91.06814	124
93.10553	380
95.0692	999
97.13853	275
98.35	2
98.94444	4
99.2	5
99.7	1
102	1
102.2	1
103.4	3
104.1	9
105.0414	350
107.0589	470
109.1204	790
111.0861	85
112.3	1
112.9	1
113.3	1
114.5	1
115	2
115.2	1
117.0845	49
119.0903	295
119.7357	6
121.1311	433
122.0125	3
123.1022	233
123.8	1
124.375	2
124.8	5
125.2204	21
125.8	1
127.3	1
127.9167	3
128.2	2
129.2455	9
130.2148	11
131.132	135
133.1422	377
135.1323	578
137.1796	124
137.8	1
138	1
138.5	1
138.9	2
139.3143	6
139.6	1
140.7	1
140.9	1
141.25	2
141.7	1
142.05	3
143.0651	36
145.1039	391
147.1502	856
149.1486	399
149.9	1
151.173	31
152.6	1
153.1	1
153.7	1
155.33	4
157.1409	55
159.1259	720
161.1452	770
163.1943	177
164.35	1
165.05	8
165.3555	11
165.7	1
167.2	1
167.9	1
168.3	1
168.6	1
168.875	2
169.1	1
169.375	2
169.7	1
170.14	2
171.0665	68
171.8	1
173.1965	551
174.1	5
175.1774	308
175.9	1
176.1	1
176.3	1
177.225	74
178.1	1
179.3	6
181	1
181.2	1
182.1	1
182.7	1
183.22	4
185.2174	101
186.1552	12
187.1663	390
188.1	1
189.2237	248
189.9	1
191.123	31
192.5	1
192.7	1
192.91	4
193.3	8
194.9	1
195.1	1
195.6	1
195.9	1
196.8	3
197	3
197.2636	5
199.2079	254
201.1749	506
202.1	1
202.3	2
203.2349	190
204.4	1
205.1938	27
206	1
206.2	1
206.5	1
207.2611	8
207.5	5
207.7	1
208.2	1
208.5	1
209	1
210.1	1
211.1417	5
211.4	3
212.2706	7
213.2381	291
215.2273	437
216.2	1
217.3034	50
218.35	2
219.1095	9
219.4389	8
220	1
220.4	1
221.1571	6
221.5	4
222.3	1
222.85	1
223.1	1
224.1	1
225.2643	12
226.0625	7
227.2751	221
229.2402	188
230.3	1
231.1708	40
233.3311	19
233.7	3
234	1
234.75	2
235.1182	5
235.5	3
237	1
237.9	1
238.1	1
238.3	1
238.8	3
239.0875	7
240.1	3
240.4	5
241.3332	245
242.3	2
243.3186	54
244.5	1
245.2892	31
246.2	1
246.6	1
247.3555	19
248.8	1
249.4	1
249.7	1
251.2	1
251.4	1
251.8	1
252.65	1
253.3727	18
255.3313	322
256.28	4
257.3261	58
259.4088	29
260.2	1
261.2833	10
262.3	1
262.9	1
265	1
265.7	1
266.7	1
267.25	6
268.28	4
269.3365	120
270	1
270.2	1
270.6	1
271.3958	20
272.1	1
272.4	1
273.322	25
275.1	1
275.3	1
275.55	1
276.95	1
278.6	1
279.4	1
279.6	1
280.9	1
281.3	3
283.3057	104
284.2	1
285.3623	96
286.6	1
287.396	21
288.1	1
289.2	1
289.4	1
291	1
291.4	1
293.2	1
294.3	1
294.75	1
295.2	2
295.5	3
295.8	1
297.3228	234
298.3	3
299.3383	31
300.4	1
301.05	4
301.3	3
301.8	1
302.4	1
303.4	1
307	1
307.9	1
308.4	1
309.2	2
309.5	2
309.8	1
310.1	1
310.4	1
311.3881	99
312.2	1
312.4	1
312.7	1
313.3476	35
314.9	1
315.1	1
315.4	1
315.6	1
322.4	1
322.7	1
323.5	1
323.7	1
324.2	1
324.8	1
325.3937	7
326.1	1
326.3	1
326.6	1
327.4	4
327.9	1
328.5	1
329	1
335.1	1
337.3	1
337.7	1
338	1
338.2	1
338.4	1
339.4871	26
340.4	1
341	1
341.2	1
351.3	1
352.2	1
352.5	1
353	3
353.444	11
363.6	1
364.5	1
366.15	1
366.4	1
367.275	2
367.625	3
377.4	1
380	1
380.2333	3
380.6	1
381	1
393.1	1
393.4	1
394.1	1
394.3	2
395.4632	546
397.5	1

NAME: Stigmasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 395.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=HCXVJBMSMIARIN-WWUFFIEYSA-N
COLLISIONENERGY: 
FORMULA: C29H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00268; CAS 83-48-7; LIPIDBANK SST0019;
Comment: PrecursorMz=395.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 342
40.4	1
40.6	1
41.05	1
42.2	1
42.6	1
42.9	1
43.28	2
53.2	1
53.4	1
54	1
54.6	1
55.0425	12
55.8	1
56.2	1
57.14708	37
58.1	1
65	1
65.9	1
66.1	1
66.5	1
67.3	4
68	1
69.10877	73
71.12162	34
72	1
77.05	2
78	1
79.04	6
81.11852	106
83.11256	241
84.175	1
84.4	1
85.10878	23
86.2	1
89.9	1
90.44	1
91.11428	6
93.13636	30
95.05751	135
95.9	1
97.11933	46
97.9	1
98.4	1
98.7	1
99.11538	4
99.65	1
102.85	1
103.1	1
104.125	1
105.0487	24
107.0624	57
109.0888	137
110.4667	2
111.1172	28
111.9	1
112.7	1
113.125	1
113.7	1
114.1	1
115.5	1
116.6	1
116.8	1
117	1
117.2	1
117.875	1
118.4	1
119.0922	31
120.17	2
121.1129	78
121.9833	1
123.0916	73
123.9	1
124.1	1
124.7	2
125.2118	16
126.4	1
126.8	1
127.2	1
127.8	1
128.4	1
128.6	1
129.1833	1
129.8	1
131.0976	19
132	1
132.23	2
133.1434	61
135.1569	138
136	1
137.1827	30
138.2	1
139.0873	10
141	1
141.4	1
142.16	1
142.5	1
142.9333	1
143.34	2
145.1284	53
147.155	184
149.1391	119
150.3	1
151.1685	14
152.2	1
153.025	1
154.2	1
154.4	1
154.9	1
155.1	1
155.5	1
156	1
156.2	1
156.475	1
157.1846	6
157.7	1
159.1635	140
161.1321	198
161.9	1
163.1578	51
164.15	1
165.2531	10
165.9	1
166.8	1
167.1	1
167.3	1
167.5	1
168.3	1
168.7	1
169.3	1
169.5	1
169.8	1
170.64	2
171.1867	5
171.625	1
172	1
172.25	2
173.1797	106
173.975	1
175.1927	76
176.1	1
177.2754	37
178.1	1
178.3	1
179.275	14
180.1	1
181.2	1
181.55	1
182	1
182.775	1
183.1	1
183.3	1
183.9	1
184.25	1
185.21	20
187.1801	116
188	1
188.27	2
189.232	94
190.2	1
191.2288	21
192.5	1
193.2074	8
194.95	1
195.3	1
196.3	1
197.25	1
197.6	1
198.1333	1
199.2447	35
200.2	4
201.2022	153
203.248	73
204	1
204.4	1
205.2763	12
206.3	1
207.275	10
207.8	1
209.3	1
210.6	1
210.8	1
211.4333	2
212	2
213.2272	72
215.2254	128
216.3	1
217.2844	32
218.5	1
219.2045	13
220	1
220.4	1
221.2	6
222.9	1
223.5	1
224.4	1
225.1667	1
225.6	1
225.9667	1
226.2	1
227.2677	67
228	1
229.2727	54
231.1938	22
232.3	1
233.276	24
234.5	1
235.2232	11
236.9	1
237.4	1
238.6	1
238.85	1
239.5	1
240.2	1
241.2945	100
242.1	1
242.45	1
243.3454	24
244.2	1
244.5	1
245.3436	12
246.35	1
247.2733	13
248.1	1
249.1	1
249.5	1
251.2	1
253.3588	5
253.7	1
255.3031	137
256.2	1
257.3655	26
259.3375	15
260.5	1
261.4029	11
262.1	1
263.1	1
263.3	1
263.5	1
265.5	1
267.3	1
267.8	1
268.2	1
269.3168	51
270.1667	1
270.6	1
271.3	20
272.4	1
273.3961	20
275	1
275.375	1
275.9	1
277.1	1
278.5	1
279	1
280.2	1
281.1	1
281.6	1
282	1
283.3411	57
284.1	1
284.3	1
285.416	42
287.4118	10
288.4	1
289.4	1
289.7	1
293.5	1
294.5	1
295	1
295.28	2
296	1
297.359	194
298.25	1
299.3346	20
300.5	1
301.25	4
301.6	1
303.4	1
303.8	1
309.275	1
309.9	1
310.2	1
311.3584	100
312.4	1
312.7375	1
313.3662	32
314.5	1
314.7	1
314.95	1
315.3	1
315.65	1
317.6	1
318.9	1
321	1
323.4	1
324.3	1
325.3833	10
326.65	1
327.5143	2
329.4	1
330	1
335.1	1
337	1
337.2	1
337.45	1
338.2	1
338.4	1
339.4078	20
340.1	1
340.5	1
340.95	1
341.5	1
341.8	1
349.1	1
351.1	1
351.4	1
351.7	1
352.3	1
352.8	1
353.5	2
359.4	1
363.2	1
365.6	1
366.4	1
367.3125	2
377.1	1
377.4	1
377.6	1
379.1	1
379.9	1
380.5	1
390.6	1
391.3	1
391.5	1
392	1
392.6	1
393	1
393.375	1
393.7333	1
395.4684	999
396.8	1
397	1

NAME: Stigmasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 395.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=HCXVJBMSMIARIN-WWUFFIEYSA-N
COLLISIONENERGY: 
FORMULA: C29H48O
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00269; CAS 83-48-7; LIPIDBANK SST0019;
Comment: PrecursorMz=395.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 273
54.9	1
57.4	4
61.9	1
66.4	1
68.8	1
69.15	2
71.05	3
79.5	1
80.2	1
81.2375	6
82	1
82.2	1
82.65	3
83.13333	24
83.5	4
83.8	2
84.6	1
84.8	1
85.25	3
85.5	1
92.7	1
93.1	1
94.8	3
95	2
95.2	2
96.2	1
96.4	1
96.6	1
97.05	10
97.4	1
104.45	2
104.8	2
105.25	2
106.6	2
106.8	2
107	4
107.9	1
108.4	1
108.7	2
108.9	3
109.2429	6
110.9	2
111.5	1
112	1
113.2	1
113.6	1
118.25	2
118.7	1
119.1	1
120.2	1
120.6	1
121	2
121.4	2
121.6	1
122.1	2
122.5	1
122.8	1
123.1	2
123.3	2
123.7	1
125	2
125.3	2
127.1	1
127.3	1
130.9	1
131.2	1
131.5	1
132.4	1
132.85	5
133.35	2
134.4	2
135.0625	13
136.7	1
137.2	5
137.4	2
138	1
138.5	2
138.8	1
139.3	3
145.0333	5
147.1044	37
147.9	1
148.4	1
149.2125	6
150.8	1
151.1	2
151.4	2
151.6	1
153.6	2
159	5
159.2	3
159.4	5
160	1
160.4	1
160.8167	10
161.25	13
162.6	2
163.175	3
163.4	2
164	1
164.9	2
165.1	1
167.2	1
170.9	2
171.4	1
172.6	1
173	6
173.425	3
174.4	2
174.8667	5
175.3	5
176.1	1
176.4	1
176.8	1
177.0714	6
177.6	2
179.125	3
179.5	3
183.3	1
185.3	1
185.55	2
186.9	4
187.26	8
189.1375	6
189.4	3
190.5	1
191.1222	7
192.5	1
193	1
193.4	1
194.9	1
197.1	1
197.3	2
198.9	1
199.15	3
199.4	1
200.25	3
200.5	1
200.7	1
200.975	3
201.2	7
201.5375	6
202	1
203	8
203.2	4
203.425	3
205.2	1
205.4	2
206.85	2
207.2667	5
210.9	1
211.1	1
211.4	1
211.6	1
212.975	6
213.3	4
214.2	2
215.0167	10
215.3	4
216.3	1
216.8	1
217.3	2
217.7	1
218.8	2
219.1	2
219.5	3
224.9	1
226.7	1
226.9	1
227.4	2
227.6	1
228.1	1
228.4	1
228.7	1
229.3	4
229.5	2
231.2	1
231.4	1
233.25	3
233.6	1
234.8	1
235.1	2
235.55	2
237	1
239.2	1
241.3	5
241.5375	6
242.3	2
243.1	1
243.35	2
245.0167	5
245.55	2
247.4	2
249.2	1
252.9	1
253.45	2
254.2	1
255.3581	25
256.1	1
256.5	2
257	2
257.4	4
257.75	2
259.5	3
259.7	1
261	1
261.3286	6
261.9	1
265.1	1
265.5	1
268.3	2
268.8	2
269.2636	9
269.7	2
270.4	1
270.7	1
270.9	1
271.4	5
273.1	1
273.5	2
275.15	2
275.4	1
277.4	1
280.8	1
282.8	2
283.2	5
283.6	5
284.6	1
285.325	6
285.8	1
287.2	2
287.45	2
287.8	1
289.2	1
296.2	1
297.3123	52
298.5	1
299.1	2
300.9	2
301.5	1
301.7	1
303	2
309.1	1
310.15	2
311.2	8
311.5214	11
312.4	2
313	1
313.44	4
317.4	1
321	1
325	1
325.425	3
325.8	1
335.1	1
339.1	2
339.5	2
339.75	2
346.2	1
353	2
353.4	1
353.7	2
363.15	3
363.5	1
366	1
370.3	1
377.2	1
377.6	1
392.4	2
393.6	1
394.1	1
394.3	2
395.451	999

NAME: Stigmasterol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 395.5
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
INCHIKEY: InChIKey=HCXVJBMSMIARIN-WWUFFIEYSA-N
COLLISIONENERGY: 
FORMULA: C29H48O
RETENTIONTIME: 0.820883
IONMODE: Positive
Links: MassBank FFF00270; CAS 83-48-7; LIPIDBANK SST0019;
Comment: PrecursorMz=395.5, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 219
68.5	1
80.8	1
82.2	1
82.5	1
82.8	1
83	1
83.7	1
94.8	1
95.2	1
97.13333	1
107.05	1
107.4	1
108.4	1
108.9	1
109.3	1
109.9	1
110.7	1
111.2	1
112.9	1
120.9	1
121.24	1
122.9	1
123.25	1
124.8	1
125.4	1
130.7	1
132.6	1
133.1	1
133.6	1
134.25	1
134.6	1
135.2	1
135.5	1
137	1
138.3	1
138.55	1
139	1
139.2625	1
142.6	1
144.2	1
144.9	1
145.1	1
146.575	1
146.8875	1
147.28	1
148	1
149.3	1
150.7	1
151	1
151.4	1
152.8	1
153.5	1
158.6	1
158.8	1
159.125	1
159.4	1
160.2	1
160.7	1
161.0571	1
161.6	1
163.2	1
165.1	1
165.3	1
166.6	1
170.8	1
172.7	1
173.3	1
173.6	1
174.2	1
175	1
175.275	1
177.2714	1
178.8	1
179.05	1
179.4	1
179.7	1
181.1	1
183.1	1
184.9	1
185.2	1
185.4	1
186.9	1
187.1714	1
188.5	1
189.225	1
190.5	1
191.15	1
192.55	1
192.8	1
193.4	1
193.7	1
198.9	1
199.2	1
199.5	1
200	1
200.6	1
201.2	1
201.5	1
202.9	1
205.0429	1
206.8	1
207.4	1
211.3	1
212.2	1
213.175	1
213.6	1
215.2625	1
215.7	1
216.6	1
216.8	1
217.3	1
218.9	1
221.1	1
221.45	1
223.1	1
227.11	1
228.1	1
228.3	1
228.9	1
229.3	1
229.525	1
231.1	1
231.425	1
232.8	1
233	1
233.3	1
235	1
235.45	1
240.2	1
240.95	1
241.4286	1
242.3	1
242.6	1
242.9	1
243.1333	1
245	1
245.4	1
245.6	1
247.2	1
247.5	1
251.4	1
254.1	1
254.3	1
254.5	1
255.3813	7
256	1
256.2	1
256.8	1
257.2938	2
259	1
259.3364	1
259.6	1
261.2	1
261.5625	1
268.7	1
269.2833	1
269.6	1
270.7	1
271.1333	1
271.5	1
272.9	1
273.2333	1
273.7	1
274.3	1
275.2	1
282.3	1
283	1
283.3	1
284.8	1
285.6	1
287.4	1
288.4	1
293.2	1
295.1	1
296.5	1
297.3539	5
299	1
299.4833	1
301.2	1
301.4	1
301.6	1
310.3	1
311.3729	7
312.9	1
313.2333	1
313.5	1
313.7	1
325.1	1
325.3	1
325.6	1
327.5	1
328.9	1
329.5	1
339.6	1
339.9	1
352.2	1
352.5	1
353.2	1
353.4	1
353.8	1
362.95	1
363.2	1
367.1	1
377.2	1
379.9	1
380.1	1
380.3	1
380.7	1
389.2	1
391.1	1
391.45	1
392.6	1
392.8	1
393.1	1
393.65	1
393.9	1
394.1	1
395.4619	999
398	1

NAME: beta-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-LESVLKBLSA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00272; CAS 50-28-2; LIPIDBANK SST0013;
Comment: PrecursorMz=255, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 210
31.5	1
38.2	1
39	1
40.2	1
41.08499	38
42.1	1
43.12552	29
43.7	1
44.5	1
49.8	1
50.4	1
50.9	1
53.12096	23
55.09113	218
56.93333	1
57.3	1
58.2	1
58.5	1
58.8	1
59.2	1
61.6	1
61.85	1
62.2	1
62.5	1
62.9	1
63.26	1
65.0731	79
67.13282	543
69.08848	33
70.05	1
72.8	1
73.225	1
73.6	1
74.6	1
77.07018	262
79.0616	377
81.11729	196
82.4	1
82.91667	1
83.4	1
86	1
86.5	1
86.8	1
87.2	1
87.8	1
88	1
91.06384	699
93.11741	52
94.11899	48
95.05366	102
99.15	1
99.6	1
99.9	1
100.3	1
100.8	1
101.26	3
103.0746	176
105.062	636
107.0405	294
108.1	1
108.4	1
109.1125	11
110	1
110.6	1
111.1	1
111.7	1
112.14	1
115.08	857
116.1384	368
117.09	46
119.0493	14
119.7667	1
120	1
121.1146	17
122	1
122.4	1
122.85	1
123.6	1
123.9	1
124.1	1
124.4	1
124.6	1
125	1
127.081	128
128.1462	76
129.0889	100
131.1312	374
133.1039	271
134.125	1
135.1	1
135.3	1
136.3	1
136.8	1
137.8	1
138	1
139.1098	21
141.1306	337
144.0708	999
146.1867	2
147.1115	5
148.1	1
148.9	1
149.3	1
149.7	1
149.9	1
150.1	1
151.9843	5
153.0667	4
154.1	1
154.39	1
155.0398	9
157.1372	65
159.1179	166
160	1
160.45	1
160.95	1
161.3	1
162.4	1
163.2	1
163.45	1
163.95	1
165.1049	8
166.2111	2
166.85	1
167.1	1
168.4	1
169.1451	14
170.2823	3
171.0756	5
171.9	1
172.1	1
172.6	1
173.1	1
173.3	1
174.9	1
175.7	1
176	1
176.2	1
177.3	1
177.7	1
178.22	1
178.9	1
179.7	1
179.9	1
180.1	1
180.7	1
181.18	1
181.5	1
182.1	1
182.5	1
183.1467	3
183.5	1
184.1143	1
185	1
185.55	1
188.6	1
188.95	1
189.35	1
190.75	1
191.3	1
192.2	1
192.95	1
193.6	1
193.85	1
194.25	1
194.5	1
194.8	1
195.025	1
196.3	1
197.1	1
197.5	1
197.7	1
198.025	1
198.4	1
199.3	1
199.8	1
201.2	1
202	1
202.85	1
205	1
207.1	1
207.4	1
209	1
209.3	1
210.4	1
210.6	1
210.9	1
211.3333	1
211.85	1
212.1	1
213.6	1
218.9	1
221.2	1
222.925	1
223.8	1
224.2	1
224.7	1
224.975	1
225.8	1
226.1	1
227.3	1
228.6	1
238.8	1
239.125	1
239.4	1
241.5	1
252.4	1
252.8	1
255	1
273.8	1

NAME: beta-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-LESVLKBLSA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00273; CAS 50-28-2; LIPIDBANK SST0013;
Comment: PrecursorMz=255, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 225
38.5	1
38.9	1
39.2	1
39.9	1
41.09008	12
43.11627	28
43.9	1
44.1	1
44.9	1
45.2	1
50.5	1
50.8	1
51.2	1
51.9	1
52.1	1
52.91579	4
55.08634	142
56.3	1
56.5	1
57	1
58.7	1
59.02857	1
61.1	1
62.7	1
63.05	1
63.8	1
65.15932	25
67.1123	578
69.12047	74
70.2	1
70.9	1
72.6	1
73	1
73.9	1
75.15	1
75.5	1
75.7	1
77.06753	74
77.9	2
79.06342	184
81.12016	267
82.55	1
82.86	2
83.2	2
85	1
86.2	1
86.4	1
87.4	1
87.6	1
88.2	1
88.4	1
88.7	1
89.2	1
91.07737	408
93.12885	67
95.05396	218
96.4	1
96.7	1
97.15	1
100	1
100.7	1
101.1	1
101.3	1
103.0759	77
105.0506	573
107.0435	244
109.1013	74
109.9	1
110.1	1
110.9	1
111.7	1
111.9	1
112.1	1
115.0621	360
116.1154	197
117.0633	58
117.7	1
119.0745	22
121.1031	25
122.2	1
122.6	1
122.8	1
123.1	1
124	1
124.8	1
125.125	1
127.0485	102
128.0876	25
129.0894	101
131.1415	527
133.1101	732
134.3	1
135.175	4
135.8	1
136.7	1
137.375	1
139.1816	9
141.1325	575
144.0753	999
146.1662	6
147.1664	20
147.8	1
148.4	1
148.7	1
149.1	1
150.4	1
151.0667	1
152.1313	6
152.8222	3
154.025	1
155.0809	10
155.7	1
155.9	1
157.1202	77
159.1112	826
160.1	1
161.05	3
163.4	1
163.6	1
163.8	1
165.1435	7
165.9684	2
166.3385	1
167.1842	4
169.0378	30
170.1	2
171.0542	7
171.7	1
172.125	1
173.1313	9
174.7	1
174.9	1
176.5	1
177.1	1
177.3	1
177.7	1
178.125	1
178.65	1
179.1	1
179.65	1
181.15	2
183.0692	5
184.1282	4
185.2318	2
185.5	1
185.9	1
186.4	1
186.7	1
187.1	1
187.5	1
188.7	1
191.35	1
192.2	1
192.95	1
193.2	1
193.4	1
193.7	1
194.1	1
194.6	1
195.16	2
195.6	1
195.9	1
196.2	1
196.4	1
196.975	2
197.4	1
197.9833	1
198.2	1
198.6	1
199.0643	3
200.3	1
200.5	1
201.6	1
201.8	1
203.4	1
205.1	1
206.3	1
207.15	1
208.1	1
208.6	1
209	1
209.4	1
209.85	1
210.5	1
210.9375	1
211.2	1
211.9	1
212.35	1
212.65	1
213.1	1
213.3	1
220.8	1
221.1	1
221.4	1
222.1	1
222.35	1
222.8	1
223.175	1
223.9	1
224.4	1
224.7	1
225.1	1
225.3667	1
226.1447	4
227	1
227.4	1
232.7	1
235.7	1
238.7	1
238.9	1
239.2	1
239.4	1
240.5	1
250.9	1
251.9	1
252.3	1
252.5	1
252.7	1
252.9	1
253.4	1
254	1
255.1667	1
255.4	1
255.7	1
290.5	1

NAME: beta-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-LESVLKBLSA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.820933
IONMODE: Positive
Links: MassBank FFF00274; CAS 50-28-2; LIPIDBANK SST0013;
Comment: PrecursorMz=255, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 213
37.9	1
40.8	1
41.175	1
41.65	1
42.2	1
43.13119	3
43.8	1
45	1
50.7	1
51	1
51.4	1
52.5	1
53.3	1
55.07887	19
56.2	1
56.4	1
57.09259	1
58.3	1
58.65	1
59.1	1
59.3	1
59.5	1
63.2	1
63.5	1
64.17143	1
64.9303	1
65.29565	1
67.11041	155
69.08786	31
70.2	1
70.5	1
71.35	1
74	1
74.9	1
75.2	1
75.6	1
75.8	1
77.05659	6
79.04211	19
81.10791	89
83.06	2
83.9	1
84.8	1
85	1
86	1
87	1
87.7	1
88.25	1
88.6	1
89.58	1
91.04529	50
93.1	25
95.07709	151
96.125	1
97.28	1
99.7	1
99.95	1
100.7	1
100.9	1
101.2	1
101.5	1
101.8	1
103.1212	8
105.0608	96
107.0361	62
109.1056	93
110.2	1
110.5	1
111.1	1
111.5	1
111.9	1
112.3	1
113.05	1
113.5	1
113.9	1
115.0644	30
116.1544	16
117.0935	14
118	1
119.0933	6
121.0753	18
122.2	1
123.0398	3
124	1
124.8	1
125	1
125.3	1
127.0486	16
129.0826	21
131.1278	178
133.1023	471
135.134	6
136.4	1
136.6	1
137.45	1
137.8	1
141.1227	162
144.075	221
145.0504	120
147.1166	30
148.2	1
149.0778	1
150.3	1
150.7	1
151.6	1
151.8875	1
152.2214	1
153.0053	1
155.1137	3
157.1405	32
159.112	999
161.1081	7
162.4	1
162.85	1
163.5	1
163.7	1
164.7	1
164.9	1
165.284	1
165.7714	1
166.2125	1
167.2548	1
169.0535	12
170.0429	1
171.084	6
172.09	1
173.1659	15
174.2	1
175	1
175.2833	1
176.275	1
176.5	1
177.3	1
177.5	1
178.1	1
178.375	1
178.99	1
179.2	1
179.8667	1
181.255	1
181.9833	1
183.1967	2
184.1959	2
185.1564	8
186.1333	1
186.5	1
187.0846	1
189.1	1
190.15	1
190.7	1
192.4	1
192.7	1
193.05	1
193.3	1
194	1
194.3	1
195.3	1
196.1389	1
197.1429	2
198.1421	1
198.4	1
199.159	9
199.9	1
200.4	1
201.1	1
201.4	1
201.6	1
206.8	1
207.1	1
207.6	1
208.3	1
208.8167	1
209.5	1
209.9	1
210.3	1
210.6	1
211.0613	1
212.0125	1
212.32	1
213.1797	2
214.25	1
219.4	1
221.4	1
222.05	1
222.45	1
222.8769	1
223.2	1
224	1
224.25	1
224.6	1
224.8	1
225.1375	1
226.15	1
227.2357	1
232.7	1
236.8	1
237	1
237.25	1
237.6	1
237.9	1
238.3	1
238.7	1
239.0375	1
240.3222	1
251.2	1
252.5	1
253.3	1
253.5	1
253.8	1
254.1	1
254.6	1
255.2344	4
279.3	1

NAME: beta-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-LESVLKBLSA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00275; CAS 50-28-2; LIPIDBANK SST0013;
Comment: PrecursorMz=255, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 225
38.8	1
39.3	1
40.8	1
41	1
42.2	1
42.4	1
43.02	1
51.1	1
52.9	1
53.3	1
53.7	1
54.1	1
54.56428	1
55.02346	3
55.9	1
56.5	1
56.7	1
57.075	1
57.4	1
58.7	1
59.4	1
59.8	1
63.8	1
64	1
64.4	1
65.1125	1
65.5	1
67.10303	31
69.10842	19
70.3	1
70.6	1
70.8	1
71	1
71.3	1
73.3	1
75.1	1
75.5	1
76	1
77.06364	1
77.9	1
79.0661	2
81.09622	30
82.1	1
83.14216	2
85	1
85.2	1
89.05	1
89.3	1
90.2	1
91.09699	4
91.8	1
93.09412	5
95.07344	100
96.5	1
97.09623	1
98.2	1
98.8	1
99.1	1
99.5	1
102.35	1
103.0267	1
105.0534	9
107.0416	25
109.1013	114
111.1138	2
113.5	1
113.8	1
114.1	1
115.113	2
116.1391	1
117.0842	2
118.27	1
119.0098	1
121.0735	10
121.95	1
123.092	6
124	1
124.7	1
125.15	1
127.0845	2
128.0182	1
129.0734	3
131.1283	33
133.0961	344
134.3	1
135.0913	13
136.1	1
136.85	1
137.3	1
137.8	1
138.2	1
139	1
139.2	1
139.5	1
141.1158	23
145.0694	81
147.1221	31
149.0654	1
149.8	1
150.75	1
151.2	1
151.6	1
151.9	1
152.4	1
152.94	1
153.3	1
154.3	1
154.7	1
155.06	1
155.6	1
159.1065	999
161.0882	9
161.8	1
162	1
162.2	1
162.6	1
163.1	1
163.3	1
163.95	1
164.3	1
164.875	1
165.1	1
165.9	1
166.2	1
167.0945	1
168	1
168.2714	1
169.0818	3
171.0199	3
173.1276	28
173.9	1
174.2	1
175.16	1
175.4	1
176.7	1
176.9	1
177.25	1
177.6	1
178.35	1
179.3	1
179.5	1
179.7	1
180	1
181.0571	1
181.9	1
182.3	1
182.73	1
183.15	1
183.5	1
183.8	1
184.1529	1
185.0827	8
186.18	1
187.153	1
188.6	1
189.35	1
190.2	1
190.6	1
192.9667	1
193.6	1
193.85	1
194.2	1
194.575	1
194.85	1
195.2667	1
196.0679	1
196.8	1
197.0889	1
197.3545	1
197.9	1
199.1607	14
200	1
200.3167	1
200.9	1
201.15	1
201.4	1
201.7	1
204.1	1
205.4	1
205.6	1
207.7	1
208.2	1
208.4	1
209.1778	1
209.8	1
210.2	1
210.6	1
211.0619	1
212.0553	1
213.1935	4
213.9	1
214.3	1
214.7	1
215	1
218.6	1
219	1
219.3	1
219.9	1
221.1	1
221.9	1
222.4	1
223.1615	2
224.05	1
224.7	1
225.2667	1
226.1861	1
226.8	1
227.2056	1
236.9	1
237.3461	1
238.3	1
238.8	1
239.2	1
240.3	1
240.7	1
251.7	1
252.2	1
252.4	1
252.75	1
253	1
253.4	1
255.2684	64
256.2	1
256.4	1
269.4	1

NAME: beta-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-LESVLKBLSA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00276; CAS 50-28-2; LIPIDBANK SST0013;
Comment: PrecursorMz=255, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 229
40.6	1
41.2	1
42.8	1
43.1	1
53.2	1
54.3	1
55.08571	1
56.8	1
57.25	1
58	1
64.95	1
65.25	1
65.7	1
66.125	1
67.09106	4
69.0819	5
69.9	1
70.2	1
70.85	1
71.2	1
71.5	1
74.9	1
76.8	1
77	1
77.5	1
78.35	1
79.05	1
79.7	1
81.06803	6
81.9	1
82.3	1
82.9	1
83.2	1
83.6	1
84.85	1
85.1	1
87.3	1
88.7	1
90.2	1
90.4	1
90.81538	1
91.26667	1
91.85	1
92.375	1
93.28182	1
95.04966	50
96	1
96.4	1
97.10244	1
98.8	1
99.2	1
101	1
103	1
103.45	1
104.3	1
104.9	1
106.03	1
107.0278	8
109.1081	72
111.1023	7
111.8	1
112.7	1
114.7	1
115	1
115.6	1
115.9	1
116.3	1
116.8	1
117.3	1
117.8	1
118	1
119.0333	1
119.55	1
121.0778	4
121.7	1
121.9	1
123.0439	7
124.9	1
127.175	1
127.45	1
128	1
128.3	1
128.96	1
129.3833	1
130.0667	1
130.3	1
133.0924	321
135.1115	13
137.4	1
138.9	1
139.3	1
139.5	1
139.9	1
140.2	1
141.0525	2
141.9	1
142.1	1
142.65	1
145.0678	53
147.1137	23
148	1
148.3	1
149.1457	1
149.8	1
151.45	1
152.3	1
152.9	1
153.35	1
153.7	1
154.2	1
154.8	1
155.3	1
159.0998	999
161.0683	7
161.9	1
163	1
163.4	1
164.6	1
164.8	1
165	1
165.2	1
165.4	1
166.1	1
166.7	1
166.9	1
167.2	1
167.6	1
167.9	1
168.375	1
168.6	1
169.1	1
170	1
170.4	1
171.0184	1
173.1279	35
174.55	1
174.8	1
175.22	1
176.8	1
177	1
177.25	1
178.5	1
179.3	1
180.3	1
181.1	1
181.7	1
182.15	1
182.5	1
183.05	1
183.3	1
183.9	1
185.1238	6
185.9	1
186.8	1
187	1
188.9	1
191	1
192.1	1
192.5	1
193	1
193.3	1
193.5	1
193.9	1
194.2	1
194.6	1
195.0717	1
195.5	1
195.9	1
196.3	1
196.6	1
197.0625	1
197.3375	1
197.975	1
199.1721	16
200.45	1
201.4	1
204.8	1
205.1	1
206.9	1
207.1	1
207.3	1
207.6	1
208.2	1
209.45	1
210.1	1
210.5	1
211.1	1
213.1559	4
213.9	1
214.1	1
217.7	1
219.2	1
219.5	1
221.3	1
221.8	1
222.1	1
223.2081	3
224.3	1
224.5	1
225	1
225.65	1
226.0429	1
226.4125	1
226.8	1
227.2136	2
236.94	1
237.3	1
237.5	1
237.8	1
238.1	1
238.7	1
239.1	1
240	1
240.375	1
240.6	1
241.1	1
241.6	1
250	1
250.4	1
250.7	1
251.3	1
251.7	1
252.3	1
252.94	1
255.274	882
257	1
258.55	1
273.6	1
278.3	1

NAME: beta-Estradiol; LC-APPI-QQ; MS2; CE
PRECURSORMZ: 255
PRECURSORTYPE: [M-H2O+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000
Authors: Atsushi Yamamoto, PFOS.jp
License: CC BY-SA
SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
INCHIKEY: InChIKey=VOXZDWNPVJITMN-LESVLKBLSA-N
COLLISIONENERGY: 
FORMULA: C18H24O2
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00277; CAS 50-28-2; LIPIDBANK SST0013;
Comment: PrecursorMz=255, PrecursorType=[M-H2O+H]+, InstrumentType=LC-APPI-QQ, CE=
Num Peaks: 145
66.5	1
67.2	1
68.55	1
68.9	1
69.4	1
79	1
80.7	1
81.1	1
81.3	1
90.1	1
90.9	1
92.6	1
94.5	1
94.98125	1
95.4	1
97.5	1
103.8	1
104.6	1
104.9	1
105.1	1
105.3	1
105.6	1
106.35	1
106.8	1
107.1	1
107.4	1
107.85	1
109.1266	1
110.1	1
110.3	1
111.1364	1
117.2	1
121.1286	1
121.4	1
122.8625	1
123.3	1
123.5	1
126.8	1
127.1	1
128.1	1
128.9	1
129.1	1
131.0375	1
131.4	1
133.0973	14
133.85	1
134.2	1
135.22	1
135.8	1
141.1	1
142.8	1
144.0167	1
145.0372	2
146.24	1
147.1125	1
148.4	1
148.825	1
149.1	1
149.5	1
154.4	1
155.4	1
155.7	1
156.1	1
157.4111	1
159.0873	67
160.2	1
161.3	1
161.6	1
162.5	1
166.75	1
167	1
168.75	1
169.4	1
170.1	1
170.6	1
170.9	1
171.1	1
171.3	1
171.7	1
173.0946	2
173.8	1
177.2	1
180.9	1
181.5	1
184.4	1
185.03	1
186	1
187.1375	1
194.2	1
194.6	1
194.9667	1
196.5	1
196.8	1
197.5	1
197.9	1
198.15	1
198.5	1
199.2326	1
201.3	1
201.5	1
203.6	1
207.7	1
209.05	1
209.45	1
210.8	1
211.6	1
212.2	1
212.4	1
213.23	1
214.1	1
219.1	1
219.3	1
222.4	1
223.1962	1
223.9	1
224.1	1
224.3	1
224.6	1
224.9	1
225.15	1
225.5	1
226	1
226.2	1
226.9	1
227.25	1
235.3	1
236.3	1
236.9	1
237.175	1
237.5	1
238.05	1
239.4	1
241	1
241.3	1
248.5	1
248.9	1
249.3	1
249.7	1
251.4	1
252.1	1
252.4	1
252.8222	1
255.2661	999
256.9	1
257.5	1

NAME: Oseltamivir; LC-APPI-QQ; MS2; CE20; [M+H]+
PRECURSORMZ: 313.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCOC(=O)C(C1)=CC(OC(CC)CC)C(NC(C)=O)C(N)1
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 20
FORMULA: C16H28N2O4
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00283; CAS 196618-13-0;
Comment: PrecursorMz=313.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=20V
Num Peaks: 244
41	1
41.3	1
42.3	1
42.6	1
42.95455	1
43.3	1
43.6	1
44.25	1
44.75	1
45.1	1
45.4	1
46.3	1
46.5	1
56.2	1
59.3	1
59.7	1
59.94	1
60.3	1
60.8	1
64.6	1
64.85	1
65.2	1
66.4	1
66.7	1
67.3	1
67.8	1
68.15	1
69	1
69.8	1
70.2	1
70.83334	1
71.3	1
73.4	1
73.6	1
73.8	1
77	1
77.45	1
78.1	1
78.45	1
78.9	1
79.55	1
79.8	1
80.35	1
81.7	1
82.3	1
83	1
83.4	1
83.7	1
84.4	1
85	1
85.2	1
86.075	2
86.43077	2
87.09489	15
87.7	1
88	1
89	1
90.85	1
91.2	1
91.8	1
92.075	2
94.0754	24
94.8	1
95.025	1
95.7	1
96.4	1
98.8	1
99.5	1
100.4	1
100.9	1
103.3	1
103.9	1
104.7	1
105.0333	1
105.3167	1
106.0128	3
106.85	1
107.3	1
108.3	1
109.1692	3
109.9	1
110.3	1
110.9035	2
111.5	1
111.96	1
112.3	1
112.7	1
117	1
117.3	1
117.5	1
120.0128	104
121.2667	2
122.0877	10
123.12	1
123.7	1
124.55	1
124.85	1
125.2	1
126.2	1
127.2	1
127.6	1
127.9	1
129.7	1
130	1
131	1
132	1
132.95	1
133.8	1
134.85	1
136.0946	68
137.123	49
138.0112	19
139.0809	15
140.0909	15
140.8	1
142.2	1
145.5	1
146.09	1
147	1
147.2	1
147.9	1
148.4	1
149.225	1
149.5	1
149.95	1
151.075	4
151.7	1
152.125	1
152.9	1
153.8833	1
154.2	1
154.4	1
155.1	1
155.8583	1
156.16	1
156.8	1
162.0903	45
164.2986	9
166.0941	999
167.9	1
168.4	1
168.9	1
169.1	1
169.3	1
175.3	1
175.9	1
176.6	1
177.1	1
177.4	1
179.1214	73
180.1097	34
181	1
181.3	1
181.8	1
182.2917	2
183.2232	7
184.1039	6
189.4	1
189.6	1
189.8625	1
190.1	1
190.5	1
190.9	1
192.8	1
193.2	1
195.2	1
195.7	1
196.125	1
196.6	1
197	1
197.25	1
198.1	1
198.3	1
204	1
204.2	1
204.6	1
204.9	1
205.2	1
205.9375	1
208.1313	720
208.9	1
209.4	1
210	1
210.2	1
210.6	1
215.2	1
219	1
219.3	1
220.7	1
221.05	1
221.6	1
221.85	1
222.1	1
222.5	1
223	1
224	1
225.1851	648
226.155	65
227.1	1
227.7	1
231.1	1
234.8	1
235.3	1
235.9	1
236.5	1
239.4	1
240.5	1
241.6	1
242	1
243.2369	82
244	1
244.6	1
248.8	1
250.1	1
252.3	1
253.25	1
253.9714	1
254.3889	1
255	1
264	1
266.95	1
267.5	1
269	1
271	1
271.2	1
272.5	1
277.1	1
280.5	1
280.8	1
281.2333	1
281.7	1
283.8	1
284.65	1
292.9	1
293.1	1
293.8	1
294.9	1
295.1	1
296.2568	38
297.2	1
311.2	1
311.75	1
312.1	1
313.313	121

NAME: Oseltamivir; LC-APPI-QQ; MS2; CE10; [M+H]+
PRECURSORMZ: 313.3
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCOC(=O)C(C1)=CC(OC(CC)CC)C(NC(C)=O)C(N)1
INCHI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
INCHIKEY: InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N
COLLISIONENERGY: 10
FORMULA: C16H28N2O4
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00284; CAS 196618-13-0;
Comment: PrecursorMz=313.3, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=10V
Num Peaks: 131
60.2	1
86	1
87	1
87.24	1
90.5	1
92.1	1
93.5	1
94.06	1
94.4	1
96.1	1
105.9	1
106.1	1
106.3	1
108.5	1
109	1
109.2	1
110.25	1
110.65	1
111	1
112.1	1
118.7	1
119.2333	1
120.0404	7
120.9	1
121.2	1
122	1
122.2	1
122.8	1
123	1
123.2	1
133.9	1
134.5	1
134.8	1
136.1493	5
137.0407	4
138.0435	2
139.0444	1
140.1438	1
140.8	1
146.3	1
147.9	1
148.3	1
149	1
149.4	1
150.8	1
151.05	1
151.8	1
152.5	1
154	1
154.3	1
154.8	1
155	1
155.85	1
156.2	1
160.775	1
161.1	1
161.375	1
162.0054	5
162.9	1
163.1	1
166.0912	124
167.0542	2
175.4	1
175.95	1
176.6	1
178.2	1
179.161	13
180.1736	4
181.6	1
181.9	1
182.2	1
182.7	1
183	1
183.2	1
183.8667	1
184.3	1
189.75	1
190.1	1
190.3	1
190.9	1
195.8	1
196.2	1
196.5	1
197	1
197.9	1
200.8	1
201.3	1
204.3	1
205.6	1
206	1
206.2	1
206.9	1
208.1181	302
209.8	1
210.2	1
221.55	1
222	1
222.5	1
222.7	1
222.975	1
225.18	624
235	1
241.2	1
243.2215	76
244	1
253.3	1
253.8	1
254	1
254.3	1
254.6	1
266.95	1
267.2	1
269.9	1
271.2	1
281.1	1
281.3	1
281.5	1
285.1	1
294.9	1
295.1	1
296.2798	33
297.1	1
298.7	1
305.8	1
307.6	1
309	1
309.8	1
310.3	1
310.6	1
313.3103	999
321.2	1

NAME: Oseltamivir acid; LC-APPI-QQ; MS2; CE60; [M+H]+
PRECURSORMZ: 285.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 60
FORMULA: C14H24N2O4
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00286; CAS 187227-45-8;
Comment: PrecursorMz=285.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=60V
Num Peaks: 240
38.5	1
38.8	1
39.2	1
39.4	1
39.6	1
40.1	1
41.07333	23
43.0678	178
44.26875	8
45.05263	10
46.08461	3
49.6	1
49.9	1
50.1	1
50.3	1
50.5	1
51.01667	3
51.9	1
52.4	1
52.6	1
53.26667	5
53.8	1
54.34667	4
55.05345	29
55.75	1
56	1
57.13333	2
58.2	1
60.09624	80
60.9	1
61.2	1
62	1
62.35	1
62.6	1
65.089	576
67.1	459
69.1	4
70.11667	6
71.03846	7
72	1
72.2	1
72.4	1
73.2	1
73.5	1
73.75	1
74.2	1
74.5	1
74.96	3
75.4	2
77.06478	884
78.19285	7
80.05484	156
82.10657	176
83.05833	54
83.83334	2
84.25	3
84.9	1
85.25	1
85.9	1
86.6	1
87.1	1
87.8	1
88.3	1
89.2	1
89.6	1
92.06822	731
93.10659	710
94.0644	999
96.22727	3
96.75	1
97.2	1
97.8	1
98.2	1
99.05	1
100.6	1
101.3	1
102	2
102.45	2
102.75	1
103	1
103.3	1
104.05	1
105.2445	5
105.9333	3
106.3778	2
107	3
109.0679	94
110.033	101
110.81	3
111.15	4
111.6	1
111.9	1
112.15	1
112.7	1
113.3	1
113.8	1
114.1	1
114.3	1
115	1
115.8	1
116.1	1
116.8	1
117.2	1
117.7	1
120.0428	502
121.2	4
121.85	1
122.1	1
122.9	1
123.3	1
124.25	1
125.4	1
125.85	1
126.3	1
126.9	1
127.1	1
128.2	1
129	1
129.3	1
130.3	1
130.5	1
130.7	1
131.1	1
131.65	1
131.9	1
132.15	1
132.45	1
132.925	1
133.2	2
133.4	1
134.2143	5
134.6	1
135	1
135.3	1
135.6	1
135.9	1
136.2	1
137.2163	22
138.0378	85
139.3	1
140	1
141.3	1
142.3	1
144.1	1
145	1
145.6	1
149.8	1
150.3	1
150.95	1
151.2	1
152.3	1
152.6	1
153.1	1
154	1
154.3	1
154.6	1
155	1
155.2	1
155.4	1
155.7	1
156.2	1
157.4	1
158.9	1
159.5	1
160.2	1
161.15	1
161.8	1
162	1
162.275	1
162.55	1
163.1	1
164.2	1
164.5	1
164.75	1
165.1	1
165.35	1
165.6	1
167.2	1
168.1	1
168.5	1
169.2	1
169.4	1
170	1
174.9	1
176.9	1
177.9	1
178.15	1
180.1	1
180.4	1
181.4	1
185	1
189	1
195.2	1
196	1
196.7	1
199.9	1
200.2	1
200.4	1
200.6	1
201.9	1
202.325	1
206.6	1
208.4	1
208.8	1
210.2	1
210.5	1
212.9	1
214.8	1
215	1
215.3	1
226.1	1
226.3	1
226.5	1
227	1
227.3	1
228.3	1
228.5	1
228.9	1
237.6	1
237.8	1
238.15	1
238.8	1
239.1	1
240.2	1
241.2	1
241.5	1
251.4	1
252	1
252.6	1
253	1
255.1	1
255.4	1
257.1	1
266.4	1
267.9	1
268.15	1
269.1	1
270	1
285	1
294.1	2

NAME: Oseltamivir acid; LC-APPI-QQ; MS2; CE50; [M+H]+
PRECURSORMZ: 285.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 50
FORMULA: C14H24N2O4
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00287; CAS 187227-45-8;
Comment: PrecursorMz=285.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=50V
Num Peaks: 252
38.6	1
38.9	1
41.15385	4
41.875	2
43.12905	88
43.8	1
44.19167	3
45.17222	5
46.16364	1
46.9	1
48.7	1
49.9	1
50.5	1
50.9	1
51.1	1
51.6	1
52.3	1
52.5	1
53.1	1
54.1	1
55.04444	5
55.75	1
56.225	1
57.1	2
57.9	1
58.2	1
58.4	1
60.06276	65
61.7	1
62.3	1
62.7	1
62.9	1
63.5	1
63.7	1
65.1008	136
67.11353	200
68.8	1
69.08333	1
69.58	1
70.06364	3
71.18966	8
72.2	1
72.45	1
73.05	1
73.4	1
74	1
74.875	1
75.3	1
77.07484	294
80.0404	54
82.13645	56
83.07854	30
84	1
84.26666	1
85.2	1
85.5	1
86.6	1
87	1
87.3	1
87.7	1
88.15	1
88.45	1
89.05	1
89.4	1
89.6	1
89.85	1
92.05783	294
94.0566	999
95.9	2
96.95	1
97.2	1
97.4	1
97.9	1
98.4	1
98.6	1
99.3	1
99.9	1
100.2	1
101.3	1
101.6	1
101.85	1
102.3	1
102.6	1
103.1	1
103.9667	1
104.5	1
105.09	1
105.9667	2
106.2	1
107.075	1
109.1008	97
110.0246	74
111.0509	15
112.1182	1
112.9	1
113.4	1
113.9	1
114.1	1
114.4	1
115.6	1
116	1
116.6	1
116.875	1
117.2	1
120.0203	542
121.8	1
122.3	1
122.9	1
123.2	1
123.825	1
124.3	1
124.95	1
125.5	1
125.7	1
125.9	1
126.1	1
126.3	1
126.8	1
127	1
127.3	1
127.925	1
129	1
129.2	1
129.4	1
129.7	1
130.2	1
130.8	1
131.25	1
131.65	1
131.9	1
132.15	1
132.9619	6
134.0784	12
135.05	1
138.0584	232
138.9	1
139.9	1
141.3	1
143.3	1
143.9	1
144.3	1
144.55	1
144.8	1
145.2	1
146.5	1
147.2	1
147.5	1
147.9	1
148.7	1
149.15	1
149.9	1
150.9	1
151.4	1
151.9	1
152.3	1
152.7	1
153.4	1
153.7	1
154	1
154.4	1
154.6	1
154.95	1
155.3	1
156	4
157.9	1
159.25	1
159.65	1
160.1	1
160.35	1
160.7	1
161.0917	3
162.1408	7
164.05	1
164.7	1
164.95	1
165.3	1
165.8	1
166.4	1
167.3	1
168.25	1
168.5	1
168.8	1
169	1
169.4	1
172.7	1
172.9	1
173.2	1
175.1	1
177.4	1
178.2	1
178.4	1
179.1667	1
179.5	1
179.8	1
180.1	1
180.6	1
180.8	1
181.9	1
182.15	1
184.2	1
194.2	1
196.7	1
197.4	1
197.7	1
198.2	1
199	1
199.9	1
201	1
202.3	1
203.3	1
204.5	1
207.9	1
210	1
210.3	1
211.4	1
212.1	1
212.3	1
213.3	1
215.2	1
223.3	1
224.9	1
225.8	1
226.25	1
227.4	1
228	1
228.3	1
228.75	1
229.2	1
229.5	1
231.2	1
234.1	1
238.3	1
238.9	1
239.3	1
240.8	1
241.2	1
242.2	1
249.9	1
251	1
252.8	1
253.4	1
254.4	1
254.8	1
255.3	1
256.2	1
257.1	1
257.3	1
269.05	1
269.7	1
269.9	1
283.7	1
285.3	1

NAME: Oseltamivir acid; LC-APPI-QQ; MS2; CE40; [M+H]+
PRECURSORMZ: 285.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 40
FORMULA: C14H24N2O4
RETENTIONTIME: 0.82085
IONMODE: Positive
Links: MassBank FFF00288; CAS 187227-45-8;
Comment: PrecursorMz=285.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=40V
Num Peaks: 249
39	1
40.15	1
41.0375	1
43.0941	48
44.04138	3
44.875	1
45.8	1
46.1	1
47.2	1
50.8	1
51.1	1
51.8	1
52.7	1
53.05	1
53.5	1
54.1	1
54.3	1
54.92222	1
55.2	1
55.4	1
55.7	1
56.1	1
56.4	1
57.13333	1
57.7	1
58.2	1
60.09314	60
61.8	1
62.4	1
63.2	1
63.7	1
63.9	1
64.1	1
65.125	27
65.8125	1
67.09972	85
68.08607	24
69.06667	1
69.6	1
70.025	1
71.07174	11
71.8	1
72.05	1
72.9	1
73.7	1
74.1	1
74.6	1
75.26667	1
77.07271	74
79.44167	1
80.04787	11
80.8	1
81.1375	2
82.21194	16
83.06553	24
83.93333	1
84.3	1
84.7	1
85.2	1
85.9	1
86.4	1
87.175	2
89.2	1
89.8	1
90.3	1
90.71666	1
92.07904	112
94.06145	999
96.04	1
96.5	1
96.95	1
98.05	1
98.95	1
99.6	1
100.1	1
100.4	1
100.9	1
101.7	1
102.1	1
102.95	1
103.35	1
103.8	1
104.3	1
104.7714	1
105.275	2
106.092	3
106.9417	1
107.3364	1
109.0683	84
110.0444	59
111.0238	34
111.9923	3
112.9	1
114.1	1
114.9	1
115.2	1
116.1	1
116.3	1
116.6	1
116.8	1
120.0209	655
121.7	1
122	1
122.25	1
123	1
123.3	1
123.8	1
124.1	1
124.5	1
124.8	1
125.3333	1
126.0435	3
126.4	1
128	1
128.3	1
129.2	1
130.45	1
130.75	1
131	1
131.35	1
131.6	1
131.8	1
132.1	1
132.4	1
133.0824	9
134.1129	22
138.0399	644
139.7	1
139.9	1
140.9	1
143.8	1
144.3	1
144.7	1
145.1	1
146	1
147.7	1
148.2	1
149.2	1
149.9	1
150.1	1
150.8687	2
151.1438	2
151.7	1
151.9	1
152.1	1
152.525	1
152.8	1
153	1
153.25	1
153.5	1
153.9778	1
154.4	1
156.0397	22
156.9	1
158.2	1
158.6	1
159	1
159.7	1
160.1	1
162.1172	42
162.8	1
163	1
165.1	1
165.3	1
167	1
167.8	1
168.1	1
169.05	1
169.45	1
170.4	1
170.7	1
170.9	1
171.1	1
171.5	1
172.2	1
172.9	1
173.3	1
175.1	1
176.8	1
177.15	1
177.6	1
179.0667	3
180.0569	17
181.2	1
181.9	1
182.1	1
182.45	1
183.8	1
184.1	1
185.8	1
187.1	1
187.4	1
188.1	1
189.2	1
190.4	1
191.25	1
192.5	1
192.8	1
193.8	1
195.1	1
195.7	1
196.4	1
198.1389	21
200.8	1
201.1	1
201.8	1
202.5	1
207	1
208.7	1
209.9	1
212.2	1
214.1	1
215	1
216.3	1
219.8	1
223	1
225.15	1
225.4	1
225.9	1
226.3	1
227.1	1
228.4	1
229.1	1
229.4	1
229.9	1
232.1	1
238.2	1
238.5	1
238.8	1
239.1	1
239.5	1
240.2	1
241.2	1
241.45	1
241.9	1
252	1
252.9	1
253.1	1
253.4	1
255.1	1
257	1
257.4	1
268.1	1
268.3	1
269.4	1
270.45	1
284.9	1
285.2	1
285.5	1

NAME: Oseltamivir acid; LC-APPI-QQ; MS2; CE30; [M+H]+
PRECURSORMZ: 285.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 30
FORMULA: C14H24N2O4
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00289; CAS 187227-45-8;
Comment: PrecursorMz=285.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=30V
Num Peaks: 251
41	1
41.2	1
41.4	1
41.8	1
42.2	1
43.12683	8
44.02857	1
45.225	1
45.75	1
46.05	1
46.4	1
46.9	1
50.9	1
51.3	1
52.8	1
53.2	1
54	1
54.2	1
54.6	1
55	1
55.3	1
55.9	1
56.6	1
56.9	1
57.2	1
57.5	1
57.8	1
58.4	1
58.7	1
60.06936	46
61	1
61.2	1
64.93572	1
66.2	1
67.12	17
68.08286	6
69.925	1
71.08082	14
72.1	1
73.5	1
74.1	1
75	1
75.2	1
75.6	1
77.07808	14
77.9	1
78.25	1
78.725	1
79.2	1
79.5	1
80	2
80.9625	1
81.82	1
83.08491	10
83.8	1
84.2	1
84.6	1
84.9	1
85.3	1
85.9	1
87.12931	5
87.8	1
88.05	1
88.4	1
88.8	1
89.1	1
90.4	1
90.8	1
94.04133	453
95.925	1
96.2	1
96.8	1
97	1
97.4	1
98.4	1
100.1	1
100.3	1
100.7	1
102.6	1
103.3	1
103.9	1
104.2	1
104.8	1
105.26	1
105.9	2
107.1222	1
109.1279	26
111.0176	44
112.7	1
113.05	1
115.1	1
116.3	1
116.6	1
116.9	1
117.15	1
117.6	1
120.0249	348
121.0138	15
121.9	1
122.1	1
122.3	1
122.8	1
123.15	1
123.4	1
124	1
124.75	1
125.5	1
126.2182	1
127.1	1
127.3	1
128.05	1
129.9	1
131	1
131.3	1
131.55	1
132	1
132.4	1
133.1339	6
134.158	9
138.0485	999
140	1
140.7	1
141.2	1
143.1	1
143.6	1
144.85	1
146.7	1
147.25	1
147.9	1
148.1	1
148.8	1
149.1	1
149.3	1
149.9	1
151.098	9
152.175	1
152.9133	1
153.2556	1
156.0496	38
156.8	1
157	1
157.2	1
159.25	1
159.9	1
162.0907	70
162.9	1
163.25	1
164.4	1
165	1
165.2	1
165.4	1
166.4	1
166.8	1
167.2	1
167.9	1
168.1	1
169	1
169.5	1
169.8	1
170.1	1
172.2	1
172.7	1
173.22	1
174.95	1
175.4	1
176.5	1
176.8	1
177.3	1
180.1214	186
181.05	1
181.95	1
182.4	1
183	1
183.6	1
185.9	1
189.1	1
189.4	1
189.9	1
190.2	1
191.3	1
191.6	1
192.8	1
193	1
193.2	1
193.85	1
194.6	1
194.8	1
195	1
195.2	1
195.7	1
197.1617	63
198.1261	149
199.15	1
200.3	1
200.5	1
200.7	1
201.4	1
206	1
206.3	1
207.1	1
207.5	1
207.9	1
208.1	1
208.3	1
208.5	1
208.8	1
211	1
211.2	1
211.4	1
213.1	1
215.1622	8
220.5	1
221.8	1
222.9	1
224.7	1
225.2	1
225.5	1
225.975	1
226.225	1
226.9	1
227.2	1
228.25	1
228.5	1
229	1
229.2333	1
234	1
235.4	1
239.1	1
239.65	1
240.2	1
240.7	1
241.4	1
243	1
243.2	1
244.2	1
248.9	1
252.6	1
252.9	1
253.6	1
256.25	1
257	1
257.2	1
257.4	1
266.8	1
267.5	1
267.8	1
268.2	3
269.1	1
270.1	1
283.7	1
285.2304	2

NAME: Oseltamivir acid; LC-APPI-QQ; MS2; CE20; [M+H]+
PRECURSORMZ: 285.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 20
FORMULA: C14H24N2O4
RETENTIONTIME: 0.820867
IONMODE: Positive
Links: MassBank FFF00290; CAS 187227-45-8;
Comment: PrecursorMz=285.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=20V
Num Peaks: 217
41.2	1
41.6	1
42	1
42.35	1
42.75	1
43.0647	2
43.9	1
44.2	1
45	1
45.2	1
54.95	1
55.5	1
57	1
58.6	1
59	1
59.2	1
60.0691	16
65.15	1
65.4	1
67.18	1
68.05	1
68.4	1
69	1
70.3	1
70.58333	1
71.15714	7
71.9	1
72.4	1
76.05	1
76.3	1
77.06667	1
77.7	1
78.9	1
79.25	1
79.9	1
80.2	1
80.4	1
80.85	1
81.25	1
81.9	1
82.3	1
82.7	1
83	1
83.35	1
84.5	1
85	1
85.5	1
85.93636	3
86.89091	3
87.65	1
89.5	1
89.9	1
90.4	1
91.5	1
92.13333	3
94.05546	154
96.15	1
96.5	1
97.175	1
98.2	1
98.5	1
99.3	1
104.2	1
104.4	1
104.95	1
105.3	1
105.9875	2
106.4	1
106.6	1
106.8	1
107.2	1
107.6	1
108	1
109.0931	4
110.0684	8
111.0439	15
111.9417	3
112.5	1
112.9	1
114	1
115.9	1
117.7	1
117.9	1
118.2833	1
119.9962	119
120.9596	7
122.8	1
123.4	1
125.1	1
125.6	1
126	1
126.2	1
127.1	1
127.3	1
127.9	1
130.8	1
131.8	1
132.3	1
133	1
133.2667	1
133.5	1
134	1
134.7	1
135	1
135.3	1
138.0291	999
140.8	1
141	1
141.3	1
143.2	1
146.7	1
146.9	1
148.85	1
149.4	1
151.0518	7
152.2	1
152.4	1
153.2556	2
155.1154	7
156.0177	13
158.9	1
159.3	1
159.6	1
160.1	1
162.0478	62
162.9	1
163.95	1
164.35	1
165.1	1
165.5	1
166.3	1
167	1
167.75	1
168	1
168.25	1
168.9	1
169.25	1
169.6	1
171.4	1
172.6	1
172.8	1
173.05	1
173.45	1
175	1
175.2	1
176.95	1
180.1143	813
181.4	1
182	1
184.5	1
185.1	1
190.7	1
191.2	1
192.8	1
193.4	1
193.7	1
193.9	1
194.3	1
194.5	1
194.7	1
197.1479	906
198.1207	363
201.2	1
201.5	1
202.8	1
203.05	1
207.2	1
207.4	1
207.875	1
208.5	1
209.3	1
211	1
211.25	1
211.6	1
212.2	1
212.4	1
213.3	1
213.5	1
215.1389	394
216.2	1
217.4	1
220.7	1
224.75	1
225.4	1
226.0625	2
227.9	1
228.9	1
232.1	1
235.6	1
239.5	1
241	1
241.2	1
248.8	1
250.2	1
250.45	1
252.25	1
252.8	1
253.075	1
253.3	1
253.7	1
254.1	1
255.2	1
255.4	1
257	1
257.25	1
257.5	1
265.3	1
266.775	1
267.35	1
268.2118	68
269.35	1
270.3	1
282.5	1
283.1	1
284	1
285.2506	205
286.2	1

NAME: Oseltamivir acid; LC-APPI-QQ; MS2; CE10; [M+H]+
PRECURSORMZ: 285.2
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-APPI-QQ
INSTRUMENT: API2000, Applied
Authors: Atsushi Yamamoto
License: CC BY-SA
SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
INCHI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
INCHIKEY: InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N
COLLISIONENERGY: 10
FORMULA: C14H24N2O4
RETENTIONTIME: 0.820833
IONMODE: Positive
Links: MassBank FFF00291; CAS 187227-45-8;
Comment: PrecursorMz=285.2, PrecursorType=[M+H]+, InstrumentType=LC-APPI-QQ, CE=10V
Num Peaks: 119
42.9	1
60.5	1
71.2	1
76.7	1
81.4	1
82.1	1
85.7	1
85.9	1
86.1	1
86.4	1
86.8	1
87	1
87.3	1
89.7	1
91.5	1
92.7	1
93	1
93.3	1
93.91	1
94.8	1
95.1	1
105.6	1
109.1	1
109.4	1
109.6	1
110.9	1
111.125	1
112	1
115.2	1
116.8	1
118.4	1
118.6	1
119	1
119.8804	4
120.95	1
121.4	1
124.9	1
134.8	1
135.5	1
136.14	1
136.4	1
138.0265	48
139.1	1
139.4	1
139.6	1
140.1	1
142.7	1
147.2	1
149.1	1
149.5	1
150.6	1
150.8	1
151.3	1
152.4	1
153.1	1
154.1	1
154.7	1
155.1	1
155.3	1
155.5	1
155.775	1
156	1
156.4	1
160.7	1
161.3	1
162.0778	4
164.2	1
173.4	1
175.2	1
177.9	1
180.0966	99
180.9	1
182.05	1
182.5	1
190.7	1
191.4	1
193.4	1
195.5	1
197.1499	378
198.1152	47
199.1	1
199.4	1
207.55	1
207.9	1
208.4	1
212.75	1
213	1
213.2	1
215.1233	151
216.1	1
217.1	1
217.3	1
223.5	1
225	1
225.7	1
225.9	1
226.15	1
229.4	1
235	1
240.1	1
250.2	1
252.8	1
253.3	1
253.6	1
255.3	1
257.45	1
267	1
267.3	1
267.5	1
268.2459	32
269	1
271.1	1
280.5	1
282.2	1
283.2	1
283.5	1
285.2307	999
287.2	1
288	1

NAME: trans-Zeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 220
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N
COLLISIONENERGY: 10.0
FORMULA: C10H13N5O
RETENTIONTIME: 5.91
IONMODE: Positive
Links: MassBank PR020086; CAS 1637-39-4; CHEBI 16522; KEGG C00371; PUBCHEM SID;
Comment: PrecursorMz=220, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 7
135.865	341
147.865	116
155.751	20
169.861	21
184.917	41
201.905	297
219.969	999

NAME: trans-Zeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 220
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N
COLLISIONENERGY: 20.0
FORMULA: C10H13N5O
RETENTIONTIME: 5.91
IONMODE: Positive
Links: MassBank PR020087; CAS 1637-39-4; CHEBI 16522; KEGG C00371; PUBCHEM SID;
Comment: PrecursorMz=220, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 9
66.798	22
118.888	52
127.632	11
135.857	999
147.789	150
158.931	28
184.894	81
201.883	33
220.205	24

NAME: trans-Zeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 220
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N
COLLISIONENERGY: 30.0
FORMULA: C10H13N5O
RETENTIONTIME: 5.91
IONMODE: Positive
Links: MassBank PR020088; CAS 1637-39-4; CHEBI 16522; KEGG C00371; PUBCHEM SID;
Comment: PrecursorMz=220, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 23
54.523	10
56.854	30
64.761	12
66.727	64
81.872	12
91.831	51
93.876	62
104.56	14
108.743	31
118.8	681
119.303	14
120.845	18
127.595	25
134.341	24
135.127	52
135.87	999
147.267	12
147.904	86
158.17	11
170.371	16
173.035	17
184.936	30
187.508	14

NAME: cis-Zeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 220
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-UQCOIBPSSA-N
COLLISIONENERGY: 10.0
FORMULA: C10H13N5O
RETENTIONTIME: 6.98
IONMODE: Positive
Links: MassBank PR020089; CAS 32771-64-5; CHEBI 12800; KEGG C15545; NIKKAJI J484.112C; PUBCHEM SID;
Comment: PrecursorMz=220, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 8
135.297	11
135.858	589
147.707	15
155.759	29
169.671	17
184.854	33
201.919	146
219.974	999

NAME: cis-Zeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 220
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-UQCOIBPSSA-N
COLLISIONENERGY: 20.0
FORMULA: C10H13N5O
RETENTIONTIME: 6.98
IONMODE: Positive
Links: MassBank PR020090; CAS 32771-64-5; CHEBI 12800; KEGG C15545; NIKKAJI J484.112C; PUBCHEM SID;
Comment: PrecursorMz=220, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 13
56.764	10
66.801	20
114.945	10
118.791	33
127.803	11
135.853	999
147.862	36
158.092	10
158.842	33
174.832	16
184.841	110
201.837	27
220.072	12

NAME: cis-Zeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 220
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-UQCOIBPSSA-N
COLLISIONENERGY: 30.0
FORMULA: C10H13N5O
RETENTIONTIME: 6.98
IONMODE: Positive
Links: MassBank PR020091; CAS 32771-64-5; CHEBI 12800; KEGG C15545; NIKKAJI J484.112C; PUBCHEM SID;
Comment: PrecursorMz=220, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 23
64.744	13
66.73	85
91.858	63
93.797	54
104.51	29
108.922	17
118.345	44
118.947	612
120.526	18
127.164	20
131.497	18
134.494	19
135.192	66
135.909	999
146.382	12
147.88	38
156.168	16
157.627	10
158.543	10
159.214	13
173.116	11
174.553	12
185.064	58

NAME: trans-Zeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-HNNGNKQASA-N
COLLISIONENERGY: 10.0
FORMULA: C15H21N5O5
RETENTIONTIME: 9.89
IONMODE: Positive
Links: MassBank PR020092; CAS 6025-53-2; NIKKAJI J120.777F; PUBCHEM SID;
Comment: PrecursorMz=352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 4
201.921	11
219.977	271
351.939	999
352.467	80

NAME: trans-Zeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-HNNGNKQASA-N
COLLISIONENERGY: 20.0
FORMULA: C15H21N5O5
RETENTIONTIME: 9.89
IONMODE: Positive
Links: MassBank PR020093; CAS 6025-53-2; NIKKAJI J120.777F; PUBCHEM SID;
Comment: PrecursorMz=352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 6
135.857	262
147.889	97
184.88	35
201.945	204
219.986	999
352.009	46

NAME: trans-Zeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-HNNGNKQASA-N
COLLISIONENERGY: 30.0
FORMULA: C15H21N5O5
RETENTIONTIME: 9.89
IONMODE: Positive
Links: MassBank PR020094; CAS 6025-53-2; NIKKAJI J120.777F; PUBCHEM SID;
Comment: PrecursorMz=352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 9
84.704	13
118.729	13
135.905	999
147.871	162
158.98	14
172.866	12
184.95	120
202.009	141
219.972	204

NAME: trans-Zeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-HNNGNKQASA-N
COLLISIONENERGY: 40.0
FORMULA: C15H21N5O5
RETENTIONTIME: 9.89
IONMODE: Positive
Links: MassBank PR020095; CAS 6025-53-2; NIKKAJI J120.777F; PUBCHEM SID;
Comment: PrecursorMz=352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=40.0 eV
Num Peaks: 13
66.837	16
93.701	17
118.821	92
135.9	999
147.327	15
147.92	128
158.695	23
172.984	13
184.375	14
185.092	70
186.959	10
201.913	30
219.846	18

NAME: cis-Zeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-BAJUWZQUSA-N
COLLISIONENERGY: 10.0
FORMULA: C15H21N5O5
RETENTIONTIME: 10.29
IONMODE: Positive
Links: MassBank PR020096; CAS 15896-46-5; NIKKAJI J486.816A;
Comment: PrecursorMz=352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 3
135.742	14
219.986	999
351.978	696

NAME: cis-Zeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-BAJUWZQUSA-N
COLLISIONENERGY: 20.0
FORMULA: C15H21N5O5
RETENTIONTIME: 10.29
IONMODE: Positive
Links: MassBank PR020097; CAS 15896-46-5; NIKKAJI J486.816A;
Comment: PrecursorMz=352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 5
135.876	478
147.914	15
184.955	35
201.965	106
219.986	999

NAME: cis-Zeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 352
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-BAJUWZQUSA-N
COLLISIONENERGY: 30.0
FORMULA: C15H21N5O5
RETENTIONTIME: 10.29
IONMODE: Positive
Links: MassBank PR020098; CAS 15896-46-5; NIKKAJI J486.816A;
Comment: PrecursorMz=352, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 8
118.771	10
135.852	999
147.887	49
158.897	25
174.896	15
184.959	118
201.94	82
219.942	160

NAME: Dihydrozeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 222
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=XXFACTAYGKKOQB-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C10H15N5O
RETENTIONTIME: 6.33
IONMODE: Positive
Links: MassBank PR020099; CAS 23599-75-9; CHEBI 17874; KEGG C02029; NIKKAJI J20.658J; PUBCHEM SID;
Comment: PrecursorMz=222, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 5
68.837	10
135.927	70
147.896	23
204.084	17
222.02	999

NAME: Dihydrozeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 222
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=XXFACTAYGKKOQB-UHFFFAOYNA-N
COLLISIONENERGY: 20.0
FORMULA: C10H15N5O
RETENTIONTIME: 6.33
IONMODE: Positive
Links: MassBank PR020100; CAS 23599-75-9; CHEBI 17874; KEGG C02029; NIKKAJI J20.658J; PUBCHEM SID;
Comment: PrecursorMz=222, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 12
68.747	209
93.958	10
118.783	30
135.299	31
135.883	999
136.449	14
147.828	385
203.443	12
204.103	35
221.394	15
221.984	243
222.57	13

NAME: Dihydrozeatin; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 222
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=XXFACTAYGKKOQB-UHFFFAOYNA-N
COLLISIONENERGY: 30.0
FORMULA: C10H15N5O
RETENTIONTIME: 6.33
IONMODE: Positive
Links: MassBank PR020101; CAS 23599-75-9; CHEBI 17874; KEGG C02029; NIKKAJI J20.658J; PUBCHEM SID;
Comment: PrecursorMz=222, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 18
56.554	21
67.032	34
68.721	255
91.589	21
93.297	11
93.993	35
108.672	11
118.796	375
119.46	18
120.769	25
135.342	70
135.964	999
136.904	28
147.334	30
147.932	333
148.499	10
204.215	28
221.795	11

NAME: Dihydrozeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 354
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=DBVVQDGIJAUEAZ-YXYADJKSSA-N
COLLISIONENERGY: 10.0
FORMULA: C15H23N5O5
RETENTIONTIME: 10.13
IONMODE: Positive
Links: MassBank PR020102; CAS 22663-55-4; NIKKAJI J120.779B; PUBCHEM SID;
Comment: PrecursorMz=354, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 2
222.028	736
354.007	999

NAME: Dihydrozeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 354
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=DBVVQDGIJAUEAZ-YXYADJKSSA-N
COLLISIONENERGY: 20.0
FORMULA: C15H23N5O5
RETENTIONTIME: 10.13
IONMODE: Positive
Links: MassBank PR020103; CAS 22663-55-4; NIKKAJI J120.779B; PUBCHEM SID;
Comment: PrecursorMz=354, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 4
135.924	43
147.848	12
222.015	999
353.917	36

NAME: Dihydrozeatin riboside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 354
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=DBVVQDGIJAUEAZ-YXYADJKSSA-N
COLLISIONENERGY: 30.0
FORMULA: C15H23N5O5
RETENTIONTIME: 10.13
IONMODE: Positive
Links: MassBank PR020104; CAS 22663-55-4; NIKKAJI J120.779B; PUBCHEM SID;
Comment: PrecursorMz=354, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 9
68.816	84
84.706	14
135.902	882
137.151	38
147.856	232
165.929	26
203.927	78
221.491	14
222.031	999

NAME: Isopentenyladenine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNC(=N2)C(N=1)C(N=C2)NC1
INCHI: InChI=1S/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8,10H,4H2,1-2H3,(H,12,13)(H,11,14,15)
INCHIKEY: InChIKey=DIMSEFDETYWFFK-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C10H15N5
RETENTIONTIME: 11.72
IONMODE: Positive
Links: MassBank PR020105; CAS 2365-40-4; CHEBI 17660; KEGG C04083; NIKKAJI J120.788A; PUBCHEM SID;
Comment: PrecursorMz=206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 5
68.801	67
98.736	12
135.847	999
147.84	398
203.948	849

NAME: Isopentenyladenine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 204
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N
COLLISIONENERGY: 20.0
FORMULA: C10H13N5
RETENTIONTIME: 11.72
IONMODE: Positive
Links: MassBank PR020106; CAS 2365-40-4; CHEBI 17660; KEGG C04083; NIKKAJI J120.788A; PUBCHEM SID;
Comment: PrecursorMz=204, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 6
68.811	329
93.828	11
118.837	68
135.862	999
147.878	196
203.649	10

NAME: Isopentenyladenosine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=USVMJSALORZVDV-SDBHATRESA-N
COLLISIONENERGY: 10.0
FORMULA: C15H21N5O4
RETENTIONTIME: 12.59
IONMODE: Positive
Links: MassBank PR020107; CAS 7724-76-7; NIKKAJI J8.966D; PUBCHEM SID;
Comment: PrecursorMz=336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 4
135.885	10
147.79	22
203.966	377
336.045	999

NAME: Isopentenyladenosine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=USVMJSALORZVDV-SDBHATRESA-N
COLLISIONENERGY: 20.0
FORMULA: C15H21N5O4
RETENTIONTIME: 12.59
IONMODE: Positive
Links: MassBank PR020108; CAS 7724-76-7; NIKKAJI J8.966D; PUBCHEM SID;
Comment: PrecursorMz=336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 6
68.798	12
135.864	583
147.888	387
203.962	999
335.558	14
336.259	33

NAME: Isopentenyladenosine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 336
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=USVMJSALORZVDV-SDBHATRESA-N
COLLISIONENERGY: 30.0
FORMULA: C15H21N5O4
RETENTIONTIME: 12.59
IONMODE: Positive
Links: MassBank PR020109; CAS 7724-76-7; NIKKAJI J8.966D; PUBCHEM SID;
Comment: PrecursorMz=336, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 6
68.875	42
72.656	10
84.885	10
135.911	999
147.89	330
203.965	105

NAME: trans-Zeatin-7-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 382
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=HTDHRCLVWUEXIS-HNVSNYHQSA-N
COLLISIONENERGY: 10.0
FORMULA: C16H23N5O6
RETENTIONTIME: 4.95
IONMODE: Positive
Links: MassBank PR020110; CAS 38165-56-9; PUBCHEM SID;
Comment: PrecursorMz=382, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 5
219.466	24
220.148	50
381.34	98
382.025	999
382.627	72

NAME: trans-Zeatin-7-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 382
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=HTDHRCLVWUEXIS-HNVSNYHQSA-N
COLLISIONENERGY: 20.0
FORMULA: C16H23N5O6
RETENTIONTIME: 4.95
IONMODE: Positive
Links: MassBank PR020111; CAS 38165-56-9; PUBCHEM SID;
Comment: PrecursorMz=382, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 7
135.942	100
201.828	35
219.424	17
219.963	999
220.567	25
381.743	56
382.524	35

NAME: trans-Zeatin-9-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 382
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=VYRAJOITMBSQSE-HNVSNYHQSA-N
COLLISIONENERGY: 10.0
FORMULA: C16H23N5O6
RETENTIONTIME: 6.55
IONMODE: Positive
Links: MassBank PR020112; CAS 51255-96-0;
Comment: PrecursorMz=382, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 3
219.991	49
381.397	22
382.01	999

NAME: trans-Zeatin-9-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 382
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=VYRAJOITMBSQSE-HNVSNYHQSA-N
COLLISIONENERGY: 20.0
FORMULA: C16H23N5O6
RETENTIONTIME: 6.55
IONMODE: Positive
Links: MassBank PR020113; CAS 51255-96-0;
Comment: PrecursorMz=382, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 7
135.867	141
147.877	39
184.823	10
202.002	88
219.986	999
381.368	10
381.986	131

NAME: trans-Zeatin-9-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 382
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=VYRAJOITMBSQSE-HNVSNYHQSA-N
COLLISIONENERGY: 30.0
FORMULA: C16H23N5O6
RETENTIONTIME: 6.55
IONMODE: Positive
Links: MassBank PR020114; CAS 51255-96-0;
Comment: PrecursorMz=382, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 10
68.669	11
84.759	24
96.811	10
135.843	999
147.889	92
159.131	10
184.926	72
202.066	118
219.469	12
220.006	392

NAME: trans-Zeatin-O-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 382
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C(OCC(C)=CCNc(n3)c(n2)c(nc3)nc2)1
INCHI: InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=UUPDCCPAOMDMPT-HNVSNYHQSA-N
COLLISIONENERGY: 10.0
FORMULA: C16H23N5O6
RETENTIONTIME: 5.94
IONMODE: Positive
Links: MassBank PR020115; CAS 56329-06-7;
Comment: PrecursorMz=382, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 9
135.912	72
201.884	75
202.507	12
219.25	12
219.936	228
220.508	18
381.425	384
382.109	999
382.658	94

NAME: trans-Zeatin-O-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 382
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C(OCC(C)=CCNc(n3)c(n2)c(nc3)nc2)1
INCHI: InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=UUPDCCPAOMDMPT-HNVSNYHQSA-N
COLLISIONENERGY: 20.0
FORMULA: C16H23N5O6
RETENTIONTIME: 5.94
IONMODE: Positive
Links: MassBank PR020116; CAS 56329-06-7;
Comment: PrecursorMz=382, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 25
80.856	28
84.68	175
86.374	16
96.564	23
99.07	10
103.039	10
109.085	14
126.658	80
135.21	67
135.829	814
136.471	22
144.445	24
145.158	62
147.717	154
148.308	46
177.403	12
184.436	29
185.057	258
201.366	129
201.905	999
202.565	160
219.41	78
220.043	971
220.594	33
381.979	46

NAME: Dihydrozeatin-9-beta-D-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 384
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=DRPMMLWYLAPTPK-UFZVAZPKSA-N
COLLISIONENERGY: 10.0
FORMULA: C16H25N5O6
RETENTIONTIME: 6.98
IONMODE: Positive
Links: MassBank PR020117; CAS 73263-99-7(Putative);
Comment: PrecursorMz=384, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 3
221.974	200
383.345	71
383.992	999

NAME: Dihydrozeatin-9-beta-D-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 384
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=DRPMMLWYLAPTPK-UFZVAZPKSA-N
COLLISIONENERGY: 20.0
FORMULA: C16H25N5O6
RETENTIONTIME: 6.98
IONMODE: Positive
Links: MassBank PR020118; CAS 73263-99-7(Putative);
Comment: PrecursorMz=384, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 4
135.882	20
222.003	999
383.432	37
384.073	135

NAME: Dihydrozeatin-9-beta-D-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 384
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=DRPMMLWYLAPTPK-UFZVAZPKSA-N
COLLISIONENERGY: 30.0
FORMULA: C16H25N5O6
RETENTIONTIME: 6.98
IONMODE: Positive
Links: MassBank PR020119; CAS 73263-99-7(Putative);
Comment: PrecursorMz=384, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 9
68.781	32
84.785	19
86.729	11
135.887	480
137.132	33
147.821	105
165.935	30
203.857	36
222.013	999

NAME: N6-Isopentenyladenine-7-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=ORUWKZNXHJIZKV-HDNYONAXSA-N
COLLISIONENERGY: 10.0
FORMULA: C16H23N5O5
RETENTIONTIME: 9.62
IONMODE: Positive
Links: MassBank PR020120; CAS 59384-58-6(Putative); PUBCHEM SID;
Comment: PrecursorMz=366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 3
203.991	99
365.465	43
366.005	999

NAME: N6-Isopentenyladenine-7-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=ORUWKZNXHJIZKV-HDNYONAXSA-N
COLLISIONENERGY: 20.0
FORMULA: C16H23N5O5
RETENTIONTIME: 9.62
IONMODE: Positive
Links: MassBank PR020121; CAS 59384-58-6(Putative); PUBCHEM SID;
Comment: PrecursorMz=366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 5
135.845	265
147.82	23
203.97	999
365.406	16
366.102	57

NAME: N6-Isopentenyladenine-9-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=XEHLLUQVSRLWMH-HDNYONAXSA-N
COLLISIONENERGY: 10.0
FORMULA: C16H23N5O5
RETENTIONTIME: 11.43
IONMODE: Positive
Links: MassBank PR020122; CAS 83087-94-9(Putative);
Comment: PrecursorMz=366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 3
204.019	102
365.465	15
366.012	999

NAME: N6-Isopentenyladenine-9-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=XEHLLUQVSRLWMH-HDNYONAXSA-N
COLLISIONENERGY: 20.0
FORMULA: C16H23N5O5
RETENTIONTIME: 11.43
IONMODE: Positive
Links: MassBank PR020123; CAS 83087-94-9(Putative);
Comment: PrecursorMz=366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 7
84.757	11
135.862	305
147.892	185
203.265	11
203.965	999
365.247	16
366.104	126

NAME: N6-Isopentenyladenine-9-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
INCHIKEY: InChIKey=XEHLLUQVSRLWMH-HDNYONAXSA-N
COLLISIONENERGY: 30.0
FORMULA: C16H23N5O5
RETENTIONTIME: 11.43
IONMODE: Positive
Links: MassBank PR020124; CAS 83087-94-9(Putative);
Comment: PrecursorMz=366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 7
68.788	33
84.748	23
96.67	14
135.882	999
147.275	10
147.844	236
203.981	198

NAME: trans-Zeatin riboside-O-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C(OCC(C)=CCNc(n4)c(n3)c(nc4)n(c3)C(O2)C(O)C(O)C(CO)2)1
INCHI: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
INCHIKEY: InChIKey=MVMBTNNVZQRZQT-BPDSZQNASA-N
COLLISIONENERGY: 10.0
FORMULA: C21H31N5O10
RETENTIONTIME: 9.53
IONMODE: Positive
Links: MassBank PR020125; CAS 62512-97-4;
Comment: PrecursorMz=514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 3
382.499	160
514.124	300
514.698	999

NAME: trans-Zeatin riboside-O-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C(OCC(C)=CCNc(n4)c(n3)c(nc4)n(c3)C(O2)C(O)C(O)C(CO)2)1
INCHI: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
INCHIKEY: InChIKey=MVMBTNNVZQRZQT-BPDSZQNASA-N
COLLISIONENERGY: 20.0
FORMULA: C21H31N5O10
RETENTIONTIME: 9.53
IONMODE: Positive
Links: MassBank PR020126; CAS 62512-97-4;
Comment: PrecursorMz=514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=20.0 eV
Num Peaks: 14
85.309	14
136.394	159
145.365	21
148.277	24
202.381	273
220.436	575
268.581	19
334.67	15
351.975	37
352.602	128
382.549	999
383.109	21
513.943	49
514.69	216

NAME: trans-Zeatin riboside-O-glucoside; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C(OCC(C)=CCNc(n4)c(n3)c(nc4)n(c3)C(O2)C(O)C(O)C(CO)2)1
INCHI: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
INCHIKEY: InChIKey=MVMBTNNVZQRZQT-BPDSZQNASA-N
COLLISIONENERGY: 30.0
FORMULA: C21H31N5O10
RETENTIONTIME: 9.53
IONMODE: Positive
Links: MassBank PR020127; CAS 62512-97-4;
Comment: PrecursorMz=514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=30.0 eV
Num Peaks: 17
84.6	72
86.572	13
96.611	34
98.602	11
109.154	11
126.353	10
126.96	25
135.861	583
144.828	50
147.851	146
184.597	78
185.252	66
201.879	950
219.915	999
352.028	41
381.384	54
382.222	74

NAME: Indoleacetic acid; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 10.0
FORMULA: C10H9NO2
RETENTIONTIME: 8.19
IONMODE: Positive
Links: MassBank PR020128; CAS 87-51-4; CHEBI 16411; KEGG C00954; NIKKAJI J5.156J; PUBCHEM SID;
Comment: PrecursorMz=176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 7
106.638	13
116.795	40
129.816	999
157.187	20
157.941	97
175.821	322
176.428	12

NAME: Indole-3-acetyl-L-alanine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 247
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C)NC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIKEY: InChIKey=FBDCJLXTUCMFLF-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C13H14N2O3
RETENTIONTIME: 7.49
IONMODE: Positive
Links: MassBank PR020129; CAS 57105-39-2; PUBCHEM SID;
Comment: PrecursorMz=247, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 12
89.767	510
129.299	87
129.876	999
158.101	28
164.52	25
187.65	10
200.375	17
201.039	172
205.839	23
229.03	34
246.536	67
247.198	162

NAME: Indole-3-acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 291
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(C(O)=O)NC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
INCHIKEY: InChIKey=VAFNMNRKDDAKRM-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C14H14N2O5
RETENTIONTIME: 5.92
IONMODE: Positive
Links: MassBank PR020130; CAS 32449-99-3; PUBCHEM SID;
Comment: PrecursorMz=291, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 24
87.89	26
115.731	11
129.244	42
129.802	999
130.401	25
131.104	16
133.715	471
134.26	20
175.853	14
198.601	13
199.383	21
200.349	10
207.867	17
208.953	52
209.493	10
226.906	32
244.342	12
245.114	61
249.193	21
250.019	27
272.672	80
273.532	17
290.836	338
291.516	56

NAME: N-(3-Indolylacetyl)-L-isoleucine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 289
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCC(C)C(C(O)=O)NC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)
INCHIKEY: InChIKey=WPTUQMUCTTVOFW-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C16H20N2O3
RETENTIONTIME: 12.2
IONMODE: Positive
Links: MassBank PR020131; CAS 57105-45-0; PUBCHEM SID;
Comment: PrecursorMz=289, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 14
85.797	227
129.313	21
129.851	329
131.435	55
132.024	246
206.852	35
227.913	10
242.495	59
243.03	999
243.694	13
248.118	22
270.962	65
288.939	298
289.56	97

NAME: N-(3-Indolylacetyl)-L-leucine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 289
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)CC(C(O)=O)NC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
INCHIKEY: InChIKey=HCZNPUHZYPPINM-AWEZNQCLSA-N
COLLISIONENERGY: 10.0
FORMULA: C16H20N2O3
RETENTIONTIME: 12.38
IONMODE: Positive
Links: MassBank PR020132; CAS 36838-63-8;
Comment: PrecursorMz=289, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 17
85.804	359
88.1	10
129.319	23
129.861	714
131.336	41
131.882	728
197.701	11
206.888	33
227.572	13
242.409	42
243.026	999
243.698	24
247.719	10
270.511	22
271.204	73
288.948	474
289.577	52

NAME: Indole-3-acetyl-L-phenylalanine; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 323
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(Cc(c3)cccc3)NC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=BUGQHORRADGONS-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C19H18N2O3
RETENTIONTIME: 12.82
IONMODE: Positive
Links: MassBank PR020133; CAS 57105-50-7; PUBCHEM SID;
Comment: PrecursorMz=323, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 17
119.759	270
120.321	12
129.836	655
130.376	17
157.834	11
165.258	12
165.927	999
185.046	13
240.878	16
276.363	25
276.963	569
281.483	13
304.749	22
305.329	41
322.461	119
323.067	556
323.663	18

NAME: Indole-3-acetyl-L-tryptophan; LC-ESI-QQ; MS2; CE
PRECURSORMZ: 362
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QQ
INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
Authors: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(NC(=O)Cc(c3)c(c4)c(ccc4)n3)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)
INCHIKEY: InChIKey=FOSPCYZZRVNHJS-UHFFFAOYNA-N
COLLISIONENERGY: 10.0
FORMULA: C21H19N3O3
RETENTIONTIME: 12.44
IONMODE: Positive
Links: MassBank PR020134; CAS 57105-53-0; PUBCHEM SID;
Comment: PrecursorMz=362, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QQ, CE=10.0 eV
Num Peaks: 26
129.218	14
129.861	362
157.815	10
158.508	56
159.137	23
175.036	29
184.345	51
184.942	665
185.494	26
187.071	18
187.803	302
188.46	17
204.423	97
204.995	740
216.897	11
289.11	11
315.387	19
316.149	126
320.637	57
321.38	24
343.402	115
344.346	201
344.926	12
361.349	228
362.027	999
362.643	112

NAME: Apigenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040003; CAS 520-36-5; KEGG C01477; KNAPSACK C00003817; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 19
67.0075	94
68.987	96
91.0484	225
111.0044	30
119.0466	434
119.1016	44
121.026	166
141.0694	52
145.0276	170
153.0178	999
153.0811	90
163.0387	72
169.065	31
197.0605	39
225.0558	40
229.0505	40
243.0665	72
271.0606	571
271.1428	34

NAME: Apigenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040004; CAS 520-36-5; KEGG C01477; KNAPSACK C00003817; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 13
67.0076	13
68.9871	19
91.0487	35
115.0516	8
119.0468	50
121.0263	20
145.0279	25
153.0182	129
153.0808	8
163.0399	8
271.0606	999
271.1437	53
272.0649	57

NAME: Cyanidin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055011
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)c([o+1]1)c(O)cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
INCHIKEY: InChIKey=VEVZSMAEJFVWIL-UHFFFAOYSA-O
COLLISIONENERGY: 30
FORMULA: C15H11O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040005; CAS 528-58-5 13306-05-3 87725-42-6; KAPPAVIEW KPC00410; KEGG C05905; KNAPSACK C00006614; PUBCHEM CID;
Comment: PrecursorMz=287.055011, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 62
68.9872	100
81.0261	91
91.0486	32
93.0281	33
105.0657	33
109.0247	349
109.0786	39
111.0044	35
115.0515	204
117.0671	33
121.026	354
121.0823	38
123.0417	92
127.0522	71
128.0603	147
129.0682	148
131.0483	34
133.0634	31
137.0221	956
137.0819	93
138.0262	30
139.0533	180
141.0691	62
143.0483	140
145.0647	50
147.0435	105
149.023	147
150.03	47
157.0647	318
160.0517	38
161.0599	91
163.0389	50
165.0183	86
167.0495	117
168.057	49
171.0444	157
175.0392	74
175.0761	41
177.0184	66
184.0521	55
185.0603	299
187.0394	34
188.0473	42
189.0546	80
195.0443	45
199.0395	64
201.0553	30
203.0715	30
212.0476	33
213.0553	843
213.129	61
214.0603	57
216.0422	128
231.0654	132
240.043	31
241.05	338
242.0568	105
258.0521	41
269.0449	89
287.0556	999
287.1406	64
288.0597	57

NAME: Cyanidin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055011
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)c([o+1]1)c(O)cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
INCHIKEY: InChIKey=VEVZSMAEJFVWIL-UHFFFAOYSA-O
COLLISIONENERGY: 
FORMULA: C15H11O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040006; CAS 528-58-5 13306-05-3 87725-42-6; KAPPAVIEW KPC00410; KEGG C05905; KNAPSACK C00006614; PUBCHEM CID;
Comment: PrecursorMz=287.055011, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 21
68.9874	12
81.0264	17
109.0253	34
115.0515	28
121.0261	27
127.053	11
128.0612	26
129.0685	11
137.0224	64
139.0534	25
143.0488	10
149.0232	13
157.065	21
171.0446	10
185.0608	21
213.0556	59
231.0665	16
241.0505	22
287.0556	999
287.1408	51
288.0593	66

NAME: Daidzein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040009; CAS 486-66-8; KAPPAVIEW KPC01261; KEGG C10208; KNAPSACK C00002517 C00009380; PUBCHEM CID;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 51
65.0274	83
68.9872	38
77.03	31
81.0258	131
91.0482	785
91.0971	90
93.0278	43
105.0294	59
106.0373	58
109.0244	45
115.051	68
119.0463	155
121.0257	84
127.0519	94
128.0599	365
128.1177	35
129.0678	155
131.0473	114
133.0268	47
134.0345	72
137.0219	786
137.0815	80
141.069	71
143.0849	81
145.0271	78
147.043	34
149.0226	54
151.0536	98
152.0615	668
152.1244	56
153.0692	620
153.1321	54
157.0647	143
165.0692	35
169.0645	67
170.072	32
171.0805	139
181.0648	999
181.133	83
182.0718	101
184.0518	148
197.0597	171
198.0672	105
199.0756	516
199.147	37
209.0602	71
210.0677	32
226.0628	36
227.0706	180
237.0549	138
255.0657	144

NAME: Daidzein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 255.065186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040010; CAS 486-66-8; KAPPAVIEW KPC01261; KEGG C10208; KNAPSACK C00002517 C00009380; PUBCHEM CID;
Comment: PrecursorMz=255.065186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 24
65.0278	14
81.0263	15
91.0486	68
119.0466	14
127.0528	11
128.0605	35
129.0684	14
131.0477	10
137.0223	97
145.0287	14
151.0536	11
152.0621	70
153.0696	51
157.0652	17
171.081	16
181.0655	87
184.0531	11
197.0604	14
199.0762	122
227.0717	55
237.056	27
255.0657	999
255.1463	59
256.07	32

NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 289.070666
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
INCHIKEY: InChIKey=SBHXYTNGIZCORC-ZDUSSCGKSA-N
COLLISIONENERGY: 30
FORMULA: C15H12O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040015; CAS 4049-38-1 552-58-9 552-016-4; KEGG C05631; PUBCHEM CID;
Comment: PrecursorMz=289.070666, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 17
67.0067	37
68.9864	32
69.0231	31
89.0316	131
93.027	29
97.0225	30
107.0443	38
117.0298	229
117.0854	23
123.0409	49
135.0414	215
135.1011	21
145.0262	160
153.0163	999
153.0798	102
154.02	23
163.0374	127

NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 289.070666
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
INCHIKEY: InChIKey=SBHXYTNGIZCORC-ZDUSSCGKSA-N
COLLISIONENERGY: 
FORMULA: C15H12O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040016; CAS 4049-38-1 552-58-9 552-016-4; KEGG C05631; PUBCHEM CID;
Comment: PrecursorMz=289.070666, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 20
67.0075	21
68.9871	27
69.0238	25
89.0324	132
111.0044	22
117.0308	117
123.0419	35
135.0427	114
145.0279	120
153.0179	855
153.0807	65
154.0219	20
163.039	503
163.1031	35
179.034	53
187.0396	21
271.0607	22
289.0712	999
289.1563	54
290.0755	59

NAME: Flavanone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 225.091006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c3)ccc(c3)C(C1)Oc(c2)c(ccc2)C(=O)1
INCHI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
INCHIKEY: InChIKey=ZONYXWQDUYMKFB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040017; CAS 487-26-3; KAPPAVIEW KPC00524; KEGG C00766; PUBCHEM CID;
Comment: PrecursorMz=225.091006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 19
65.0272	322
65.0688	41
77.0298	171
79.0458	47
91.0479	58
93.0274	404
93.077	45
103.0492	726
103.1012	77
121.025	999
121.0814	103
131.0467	107
147.0421	31
152.0608	30
177.0685	33
178.0765	477
178.1446	38
179.0838	65
181.0636	92

NAME: Flavanone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 225.091006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c3)ccc(c3)C(C1)Oc(c2)c(ccc2)C(=O)1
INCHI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
INCHIKEY: InChIKey=ZONYXWQDUYMKFB-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C15H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040018; CAS 487-26-3; KAPPAVIEW KPC00524; KEGG C00766; PUBCHEM CID;
Comment: PrecursorMz=225.091006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 25
65.0277	101
77.0303	75
79.0467	17
91.0484	25
93.028	132
103.0501	260
103.102	23
105.0293	15
119.0471	16
121.026	999
121.082	83
122.0288	15
131.0476	233
131.1055	18
147.0436	122
152.0612	20
178.0784	161
179.086	210
181.0655	26
197.0984	15
207.0812	104
210.0681	243
225.0916	907
225.167	55
226.0946	36

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040020; CAS 446-72-0; KAPPAVIEW KPC01275; KEGG C06563; KNAPSACK C00002526; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 56
65.0278	57
67.0076	53
68.9874	109
69.0253	32
89.0325	35
91.0485	807
91.0977	94
103.0506	37
107.0454	95
109.025	35
111.0044	34
115.0515	144
117.0674	41
119.0468	201
121.0262	139
127.0526	51
128.0607	39
129.0684	44
131.0479	120
131.0836	44
135.043	60
137.0226	44
141.0692	386
141.1295	37
144.057	51
145.0276	115
145.0644	72
147.0438	60
147.0796	30
149.0231	221
150.0302	40
151.0545	32
152.0613	38
153.0181	999
153.0804	114
155.0486	68
159.044	108
159.0803	47
165.0182	81
168.0576	39
169.0652	335
173.0596	50
175.0758	36
183.0444	54
187.0407	32
187.0759	62
197.0607	362
200.0485	75
201.0545	50
213.0557	58
215.0711	334
225.0553	46
242.058	33
243.0659	165
253.0503	141
271.0606	167

NAME: Genistein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.060096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIKEY: InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040021; CAS 446-72-0; KAPPAVIEW KPC01275; KEGG C06563; KNAPSACK C00002526; PUBCHEM CID;
Comment: PrecursorMz=271.060096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 22
65.0278	14
68.9871	12
91.0486	83
115.0515	26
119.0465	16
121.0263	11
131.0478	11
141.0689	28
145.0284	19
149.0229	32
153.0182	121
153.0797	10
159.0441	15
165.0188	10
169.0654	28
197.0604	31
215.0712	78
243.0662	50
253.0502	28
271.0606	999
271.1437	56
272.0646	61

NAME: Isorhamnetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 317.065576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
INCHIKEY: InChIKey=IZQSVPBOUDKVDZ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H12O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040024; CAS 480-19-3; KEGG C10084; KNAPSACK C00004635; PUBCHEM CID;
Comment: PrecursorMz=317.065576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 34
92.0202	135
93.0279	126
121.0261	106
126.0296	58
137.0221	31
139.0381	30
151.0385	32
153.018	999
153.0807	95
165.0187	31
173.0601	33
183.0445	37
200.0471	61
201.0553	117
203.0347	146
217.0505	289
218.0584	89
219.0292	63
228.0425	295
229.0501	487
229.1265	34
231.0305	97
245.0459	334
246.0529	209
256.0381	42
257.0455	182
260.0323	45
273.0407	225
274.048	262
284.0334	53
285.0401	221
301.0372	37
302.0433	319
317.0661	65

NAME: Isorhamnetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 317.065576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
INCHIKEY: InChIKey=IZQSVPBOUDKVDZ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C16H12O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040025; CAS 480-19-3; KEGG C10084; KNAPSACK C00004635; PUBCHEM CID;
Comment: PrecursorMz=317.065576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 19
92.0202	26
93.0282	20
121.0261	22
153.0181	176
201.0556	17
203.0351	38
217.0506	63
228.0428	39
229.0504	73
245.0459	57
246.0526	28
257.0454	41
273.0408	31
274.0483	63
285.0403	67
302.0431	184
317.0661	999
317.1549	50
318.0711	47

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040028; CAS 520-18-3; KEGG C05903; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 33
68.9872	126
69.0266	36
77.0303	46
79.0464	48
93.0279	97
105.0296	73
107.0454	120
109.0248	84
111.0043	74
115.0513	40
121.026	492
121.0823	53
127.0525	35
128.0606	47
129.0677	54
133.0267	50
137.022	184
145.0639	47
147.0436	117
153.0179	999
153.0811	97
157.0646	184
161.0599	40
165.0185	255
171.0443	78
185.0602	99
213.0555	267
229.05	81
231.0657	55
241.0503	75
258.053	142
259.0598	42
287.0556	324

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040029; CAS 520-18-3; KEGG C05903; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 22
68.9875	26
77.0304	12
93.0281	17
105.0297	10
107.0456	15
111.0045	11
115.0519	12
121.0263	64
128.0604	15
137.0226	21
147.0437	14
153.0182	114
157.0649	20
165.0187	44
185.0607	10
213.0558	35
231.0665	10
241.0511	15
258.0534	23
287.0556	999
287.1405	56
288.0591	65

NAME: Kaempferide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 301.070666
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
INCHIKEY: InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H12O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040032; CAS 491-54-3; KEGG C10098; KNAPSACK C00001060; PUBCHEM CID;
Comment: PrecursorMz=301.070666, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 37
106.0374	76
107.0453	78
109.025	31
121.0625	49
124.0133	50
135.0428	183
137.022	81
139.0379	142
152.0098	103
153.0176	554
153.0806	57
160.0151	41
161.0599	57
165.0182	144
184.0527	79
185.0607	49
187.039	33
201.0549	213
202.0631	81
212.0476	105
213.0551	134
229.0501	839
229.1262	63
230.0577	999
230.134	81
231.0613	39
241.0499	35
243.0302	40
257.0448	216
258.0526	748
258.1336	53
259.0566	33
269.045	153
272.0687	43
285.0392	65
286.0475	246
301.0712	242

NAME: Kaempferide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 301.070666
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
INCHIKEY: InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C16H12O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040033; CAS 491-54-3; KEGG C10098; KNAPSACK C00001060; PUBCHEM CID;
Comment: PrecursorMz=301.070666, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 31
68.9875	12
77.0303	13
78.0387	12
106.0375	15
107.0456	12
124.0137	20
128.0607	12
135.043	28
137.0226	12
139.0384	34
152.0104	15
153.0183	88
155.0494	14
161.06	12
165.0187	27
183.0452	11
184.0526	15
187.0395	11
201.0554	40
212.0474	11
213.0551	18
229.0508	126
230.0582	98
257.0452	23
258.0534	92
269.0454	20
272.0682	10
286.0485	64
301.0712	999
301.157	62
302.075	57

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040035; CAS 491-70-3; KEGG C01514; KNAPSACK C00000674; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 30
67.0076	79
68.9873	80
69.027	20
79.0465	20
89.0325	91
107.0455	31
109.0251	26
111.0041	30
115.0518	21
117.0308	134
128.0605	22
135.0428	349
135.1027	36
137.0222	112
139.0536	40
153.0178	999
153.0816	103
154.0207	26
157.0644	33
161.0233	143
171.0444	34
179.0339	42
185.0604	41
203.0351	21
213.0561	57
241.0502	151
269.0452	59
287.0556	682
287.1415	44
288.059	42

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.055016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040036; CAS 491-70-3; KEGG C01514; KNAPSACK C00000674; PUBCHEM CID;
Comment: PrecursorMz=287.055016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 14
67.0073	13
68.9873	20
89.0329	32
117.0311	17
135.0431	39
137.0221	16
139.0531	12
153.0182	144
153.0814	10
161.0235	24
241.051	18
287.0556	999
287.1414	55
288.0596	66

NAME: Myricetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 319.044846
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040039; CAS 529-44-2; KEGG C10107; KNAPSACK C00001071; PUBCHEM CID;
Comment: PrecursorMz=319.044846, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 34
68.9871	101
109.0248	100
111.0042	109
121.026	31
121.0632	32
125.0214	62
137.0223	184
139.038	31
147.0434	45
153.0181	999
153.0817	109
161.0594	61
165.0183	181
166.0269	42
171.0443	70
175.0395	38
177.0549	34
179.034	131
189.0548	137
195.03	41
199.0402	69
203.0349	116
217.0503	477
217.1265	41
219.0301	54
227.0354	54
231.0304	32
244.0383	50
245.0451	418
245.1273	31
255.0293	61
273.0399	194
290.0424	41
319.0454	68

NAME: Myricetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 319.044846
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIKEY: InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040040; CAS 529-44-2; KEGG C10107; KNAPSACK C00001071; PUBCHEM CID;
Comment: PrecursorMz=319.044846, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 19
68.9868	28
109.0251	21
111.0045	26
115.0514	19
137.0223	39
153.018	187
165.0183	56
171.0442	15
179.0347	24
189.0563	19
203.0351	19
217.0506	72
245.0455	80
273.0403	68
290.0422	18
301.035	15
319.0454	999
319.1353	73
320.0482	46

NAME: Naringenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N
COLLISIONENERGY: 30
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040043; CAS 480-41-1; KAPPAVIEW KPC00813; KEGG C00509; KNAPSACK C00000982; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 20
67.0083	40
68.9879	33
69.0245	43
77.031	12
83.0069	16
91.0493	222
91.0991	27
95.0448	37
97.0244	36
107.0467	26
111.0055	13
119.0479	333
119.1045	37
123.0432	31
147.0451	190
147.1077	19
153.0195	999
153.0835	109
153.211	12
154.0234	21

NAME: Naringenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIKEY: InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N
COLLISIONENERGY: 
FORMULA: C15H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040044; CAS 480-41-1; KAPPAVIEW KPC00813; KEGG C00509; KNAPSACK C00000982; PUBCHEM CID;
Comment: PrecursorMz=273.075746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 17
67.0078	18
68.9876	22
69.0241	24
91.0488	124
95.0443	16
97.0231	15
107.0462	16
119.0471	155
123.0426	27
147.0439	377
147.1057	28
153.0183	901
153.081	71
154.0217	21
273.0763	999
273.1606	62
274.0806	56

NAME: Pelargonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165751
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1
INCHI: InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
INCHIKEY: InChIKey=SLCKJKWFULXZBD-ZOTFFYTFSA-O
COLLISIONENERGY: 30
FORMULA: C27H31O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040047; CAS 17334-58-6; KEGG C08725; KNAPSACK C00002387; PUBCHEM CID;
Comment: PrecursorMz=595.165751, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 7
270.975	999
271.0607	90
271.2296	13
271.4538	9
271.9787	47
272.0625	9
432.9792	9

NAME: Pelargonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165751
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1
INCHI: InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
INCHIKEY: InChIKey=SLCKJKWFULXZBD-ZOTFFYTFSA-O
COLLISIONENERGY: 
FORMULA: C27H31O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040048; CAS 17334-58-6; KEGG C08725; KNAPSACK C00002387; PUBCHEM CID;
Comment: PrecursorMz=595.165751, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
121.0252	9
271.0595	999
271.1423	55
271.436	6
271.6135	6
272.0638	43
433.1123	169
434.1151	7
595.1663	295
595.2839	6
596.1709	19

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040053; CAS 6151-25-3; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 47
68.9872	118
69.0282	33
81.026	53
93.028	44
95.0438	62
105.0294	33
109.0246	181
111.0042	103
115.0511	36
117.0668	57
121.0261	167
123.0413	58
127.0524	90
131.0479	60
135.043	51
137.0221	579
137.0833	78
145.0277	32
145.0642	102
149.0232	46
153.0177	999
153.0819	112
155.0487	212
159.0434	35
161.0596	73
163.0389	97
165.0184	261
165.0844	32
166.0256	44
173.0598	202
179.0338	56
183.0444	206
187.0394	137
201.0551	431
201.1284	43
211.04	65
219.0666	34
228.0422	95
229.05	804
229.1272	69
239.0343	57
245.0452	39
247.0602	38
257.0448	259
274.0472	79
285.0401	99
303.0505	219

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040054; CAS 6151-25-3; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID;
Comment: PrecursorMz=303.049926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 13
68.9873	26
109.0251	23
121.0261	26
127.0524	27
137.0222	65
153.0182	113
155.0494	34
165.0187	42
201.056	40
229.0508	95
257.0457	50
285.0407	23
303.0505	999

NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 317.065576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
INCHIKEY: InChIKey=JGUZGNYPMHHYRK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H12O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040059; CAS 90-19-7; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID;
Comment: PrecursorMz=317.065576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 55
93.028	45
95.044	102
109.025	72
121.0261	99
122.0338	33
123.0058	70
123.0421	585
123.1002	74
124.0133	210
124.0493	30
125.0214	80
134.035	83
135.0428	38
137.0223	404
137.0837	50
144.0565	47
145.0283	37
149.0233	35
150.031	70
151.0387	159
155.0491	76
159.0808	37
163.0395	68
167.0342	721
167.1015	87
169.0656	34
172.0527	49
179.0345	206
180.0414	30
183.0447	73
184.0521	52
187.0762	91
193.0506	37
197.0602	38
200.0475	196
201.0555	30
215.0708	268
228.0424	270
233.0828	30
242.0592	41
243.0661	547
243.1469	48
246.0536	30
256.0376	132
257.0456	150
261.0764	35
271.0611	185
273.0397	163
274.0479	999
274.1338	82
275.052	36
288.0639	65
299.0563	61
302.0431	301
317.0661	362

NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 317.065576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
INCHIKEY: InChIKey=JGUZGNYPMHHYRK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C16H12O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040060; CAS 90-19-7; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID;
Comment: PrecursorMz=317.065576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 28
95.0437	14
109.0255	13
121.0264	14
122.0346	11
123.006	15
123.042	96
124.0134	23
134.0355	26
137.0226	60
144.0565	10
151.0389	14
155.049	10
167.0343	68
172.0522	10
179.0345	29
200.0476	23
215.0716	24
228.043	27
243.0672	61
256.0376	10
257.0458	14
271.0607	31
273.0407	12
274.0486	69
288.0642	11
299.0562	14
302.0435	38
317.0661	999

NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.112926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KMOUJOKENFFTPU-QNDFHXLGSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040067; CAS 578-74-5; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID;
Comment: PrecursorMz=433.112926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
153.0178	26
271.0595	999
271.1478	140
271.3136	27
271.4309	10
271.4998	10
271.5576	10
271.6829	13
272.0643	67
272.1513	12

NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.112926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KMOUJOKENFFTPU-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040068; CAS 578-74-5; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID;
Comment: PrecursorMz=433.112926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 8
91.0485	10
119.0469	30
145.0279	11
153.0182	82
271.0604	999
271.1444	58
272.0648	57
433.1135	130

NAME: Rhoifolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040071; CAS 17306-46-6; KEGG C12627; PUBCHEM CID;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 8
119.0463	10
153.0174	32
271.0593	999
271.1426	59
272.0634	32
433.1129	10
579.1714	194
580.1761	10

NAME: Rhoifolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.170836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 30
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040072; CAS 17306-46-6; KEGG C12627; PUBCHEM CID;
Comment: PrecursorMz=579.170836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
271.0404	999
271.1248	204
272.0447	44

NAME: Baicalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 447.092186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2
INCHI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
INCHIKEY: InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N
COLLISIONENERGY: 30
FORMULA: C21H18O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040077; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID;
Comment: PrecursorMz=447.092186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
123.0056	14
253.0513	17
271.0613	999
271.1477	117
271.3173	10
271.6776	11
272.0651	77
272.149	15

NAME: Baicalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 915.159041
PRECURSORTYPE: [2M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2
INCHI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
INCHIKEY: InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N
COLLISIONENERGY: 30
FORMULA: C21H18O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040078; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID;
Comment: PrecursorMz=915.159041, PrecursorType=[2M+Na]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 6
293.0421	427
293.1308	45
469.0757	999
469.188	72
470.0769	28
563.0824	34

NAME: Baicalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 447.092186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2
INCHI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
INCHIKEY: InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N
COLLISIONENERGY: 
FORMULA: C21H18O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040079; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID;
Comment: PrecursorMz=447.092186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 11
95.0072	13
103.0502	18
123.0055	96
169.0138	19
225.0551	10
253.0499	26
271.0604	999
271.1434	55
272.064	86
447.0927	162
448.0969	19

NAME: Baicalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 915.159041
PRECURSORTYPE: [2M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2
INCHI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
INCHIKEY: InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N
COLLISIONENERGY: 
FORMULA: C21H18O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040080; CAS 21967-41-9; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID;
Comment: PrecursorMz=915.159041, PrecursorType=[2M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 9
271.0587	11
293.041	339
293.1297	12
469.0725	999
469.1788	23
470.0835	12
563.0685	14
563.0878	19
915.1596	399

NAME: Keracyanin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165751
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c(c([o+1]2)c(O[C@H](O4)[C@@H]([C@H]([C@@H]([C@H]4CO[C@@H]([C@@H]5O)O[C@H]([C@@H]([C@H]5O)O)C)O)O)O)cc(c(O)3)c(cc(O)c3)2)1)c(O)c(O)cc1
INCHI: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=USNPULRDBDVJAO-FXCAAIILSA-O
COLLISIONENERGY: 30
FORMULA: C27H31O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040085; CAS 18719-76-1; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID;
Comment: PrecursorMz=595.165751, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
287.0568	999
287.1457	113
288.0606	39

NAME: Keracyanin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165751
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c(c([o+1]2)c(O[C@H](O4)[C@@H]([C@H]([C@@H]([C@H]4CO[C@@H]([C@@H]5O)O[C@H]([C@@H]([C@H]5O)O)C)O)O)O)cc(c(O)3)c(cc(O)c3)2)1)c(O)c(O)cc1
INCHI: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=USNPULRDBDVJAO-FXCAAIILSA-O
COLLISIONENERGY: 
FORMULA: C27H31O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040086; CAS 18719-76-1; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID;
Comment: PrecursorMz=595.165751, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 eV
Num Peaks: 8
137.0222	11
213.0544	12
287.0542	999
287.1398	53
288.0586	44
449.1072	21
595.1663	366
596.168	24

NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 451.123486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=RAFHNDRXYHOLSH-SFTVRKLSSA-N
COLLISIONENERGY: 30
FORMULA: C21H22O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040091; CAS 38965-51-4; PUBCHEM CID;
Comment: PrecursorMz=451.123486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 18
111.0052	33
123.0426	28
135.0438	40
139.0389	21
145.0284	113
153.0187	968
153.0838	167
154.0219	30
163.0398	999
163.1067	160
164.0439	46
179.035	109
187.041	47
205.0508	33
271.0623	45
289.0728	603
289.1616	73
290.0775	46

NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 451.123486
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=RAFHNDRXYHOLSH-SFTVRKLSSA-N
COLLISIONENERGY: 
FORMULA: C21H22O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040092; CAS 38965-51-4; PUBCHEM CID;
Comment: PrecursorMz=451.123486, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
89.0327	22
117.0308	39
123.0415	16
135.0425	49
145.0275	65
153.0177	449
153.0808	36
154.0206	17
163.0387	281
163.1039	20
179.034	34
271.0609	15
289.0702	999
289.1558	63
290.0737	73
451.124	62

NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 479.118406
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)4)cc(cc4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(CO)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
INCHIKEY: InChIKey=CQLRUIIRRZYHHS-LFXZADKFSA-N
COLLISIONENERGY: 30
FORMULA: C22H22O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040097; CAS 5041-82-7; PUBCHEM CID;
Comment: PrecursorMz=479.118406, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 11
85.0219	60
97.0239	25
153.0192	25
257.0469	26
274.0496	34
285.0417	71
302.0448	222
302.1357	24
317.0676	999
317.1616	119
318.0716	56

NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 479.118406
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)4)cc(cc4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(CO)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
INCHIKEY: InChIKey=CQLRUIIRRZYHHS-LFXZADKFSA-N
COLLISIONENERGY: 
FORMULA: C22H22O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040098; CAS 5041-82-7; PUBCHEM CID;
Comment: PrecursorMz=479.118406, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
85.0216	43
97.0236	15
153.018	62
228.0423	16
229.0504	32
245.0454	18
246.0532	15
257.0457	23
273.0403	15
274.0474	34
285.0399	41
302.0427	111
317.0655	999
317.1551	53
318.07	43
479.1189	39

NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.176306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
INCHI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
INCHIKEY: InChIKey=UIDGLYUNOUKLBM-GEBJFKNCSA-N
COLLISIONENERGY: 30
FORMULA: C28H32O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040101; CAS 604-80-8 56384-79-3 31228-20-3; PUBCHEM CID;
Comment: PrecursorMz=625.176306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
71.0403	22
85.0221	54
129.054	20
317.0686	999
317.1623	114
318.0727	45

NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 647.158251
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
INCHI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
INCHIKEY: InChIKey=UIDGLYUNOUKLBM-GEBJFKNCSA-N
COLLISIONENERGY: 30
FORMULA: C28H32O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040102; CAS 604-80-8 56384-79-3 31228-20-3; PUBCHEM CID;
Comment: PrecursorMz=647.158251, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 8
331.0991	534
331.1953	56
338.0396	66
339.046	107
501.0994	69
647.1588	999
647.2896	52
648.1616	53

NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.176306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
INCHI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
INCHIKEY: InChIKey=UIDGLYUNOUKLBM-GEBJFKNCSA-N
COLLISIONENERGY: 
FORMULA: C28H32O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040103; CAS 604-80-8 56384-79-3 31228-20-3; PUBCHEM CID;
Comment: PrecursorMz=625.176306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
71.0393	22
85.021	48
129.0518	20
153.0173	17
274.0465	18
285.0385	22
302.0414	71
317.0641	999
317.1533	52
318.0691	36
479.1181	108
625.1769	87

NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 647.158251
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
INCHI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
INCHIKEY: InChIKey=UIDGLYUNOUKLBM-GEBJFKNCSA-N
COLLISIONENERGY: 
FORMULA: C28H32O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040104; CAS 604-80-8 56384-79-3 31228-20-3; PUBCHEM CID;
Comment: PrecursorMz=647.158251, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
331.0995	85
338.0394	30
339.0458	16
647.1588	999
647.2834	21
648.1622	49

NAME: Robinin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 741.223656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O
INCHI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
INCHIKEY: InChIKey=PEFASEPMJYRQBW-HKWQTAEVSA-N
COLLISIONENERGY: 30
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040107; CAS 301-19-9; KEGG C10178; PUBCHEM CID;
Comment: PrecursorMz=741.223656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
85.0222	47
129.0536	32
287.0577	999
287.1465	140
288.0608	25
433.1183	154

NAME: Robinin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 763.205601
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O
INCHI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
INCHIKEY: InChIKey=PEFASEPMJYRQBW-HKWQTAEVSA-N
COLLISIONENERGY: 30
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040108; CAS 301-19-9; KEGG C10178; PUBCHEM CID;
Comment: PrecursorMz=763.205601, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 7
331.0978	139
617.1477	999
617.2756	72
618.1536	53
763.2061	721
763.3484	32
764.2084	44

NAME: Robinin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 741.223656
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O
INCHI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
INCHIKEY: InChIKey=PEFASEPMJYRQBW-HKWQTAEVSA-N
COLLISIONENERGY: 
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040109; CAS 301-19-9; KEGG C10178; PUBCHEM CID;
Comment: PrecursorMz=741.223656, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
71.0392	22
85.0215	50
129.0528	27
287.0542	999
287.1398	58
288.0573	22
433.1122	485
433.2137	19
595.1663	171
741.2242	254

NAME: Robinin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 763.205601
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O
INCHI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
INCHIKEY: InChIKey=PEFASEPMJYRQBW-HKWQTAEVSA-N
COLLISIONENERGY: 
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040110; CAS 301-19-9; KEGG C10178; PUBCHEM CID;
Comment: PrecursorMz=763.205601, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
308.0297	12
309.0361	10
331.0997	139
617.1493	371
618.1532	16
763.2061	999
763.3439	19
764.211	48

NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
INCHI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040115; CAS 480-10-4; KEGG C12249; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 7
85.0212	53
97.023	22
153.0174	20
165.018	22
287.0551	999
287.1436	194
288.0587	66

NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
INCHI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040116; CAS 480-10-4; KEGG C12249; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 14
85.0219	42
97.0235	16
121.0266	24
127.0374	14
145.0493	13
153.0181	44
165.0188	24
213.0558	17
258.054	11
287.0556	999
287.1418	58
288.0598	55
449.1115	27
449.2889	37

NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 471.089781
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
INCHI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040117; CAS 480-10-4; KEGG C12249; PUBCHEM CID;
Comment: PrecursorMz=471.089781, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
185.0425	40
308.0283	57
309.0381	97
471.0903	999
471.1988	36
472.0945	94

NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c51)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=RTATXGUCZHCSNG-QHWHWDPRSA-N
COLLISIONENERGY: 30
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040120; CAS 17650-84-9; PUBCHEM CID;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
71.0395	30
85.0217	64
129.0529	19
287.0558	999
287.1441	189
288.0591	46

NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 617.147691
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c51)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=RTATXGUCZHCSNG-QHWHWDPRSA-N
COLLISIONENERGY: 30
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040121; CAS 17650-84-9; PUBCHEM CID;
Comment: PrecursorMz=617.147691, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
185.0418	22
308.0289	99
309.036	125
309.1286	21
331.0986	645
331.192	110
471.0903	98
617.1483	999
617.275	93
618.1498	55

NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c51)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=RTATXGUCZHCSNG-QHWHWDPRSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040122; CAS 17650-84-9; PUBCHEM CID;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
71.0391	25
85.0214	55
129.0521	21
153.0173	14
165.0178	10
287.0537	999
287.139	60
288.0574	40
449.107	112
595.1663	84

NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 617.147691
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c51)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=RTATXGUCZHCSNG-QHWHWDPRSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040123; CAS 17650-84-9; PUBCHEM CID;
Comment: PrecursorMz=617.147691, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
308.0294	24
309.037	19
331.0992	92
471.0908	12
617.1483	999
617.2704	26
618.1516	50

NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C5C)C(C(C(C5O)O)O)OC(C4O)C(OC(C4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 30
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040126; CAS 13353-03-6; PUBCHEM CID;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
287.057	999
287.1449	194
288.0605	38

NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.165746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C5C)C(C(C(C5O)O)O)OC(C4O)C(OC(C4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040127; CAS 13353-03-6; PUBCHEM CID;
Comment: PrecursorMz=595.165746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
85.0212	19
121.0251	15
129.052	12
153.0173	25
165.0172	17
213.0546	10
287.0539	999
287.1395	63
288.058	43
449.1072	33
595.1663	140

NAME: Homoorientin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
INCHI: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
INCHIKEY: InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040132; CAS 4261-42-1; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 33
137.023	24
165.0199	49
283.0631	92
286.0511	33
287.0579	63
297.079	92
299.0582	999
299.1482	182
300.064	134
300.1537	31
311.0588	128
311.0947	31
311.1515	21
313.0732	41
321.0795	41
323.0582	31
324.0663	31
325.0367	22
325.0741	326
325.1671	56
326.0778	24
329.0692	604
329.1634	97
330.0723	47
337.0744	40
339.0901	239
339.186	40
349.0746	61
353.0696	125
365.0701	151
365.1686	21
377.0704	95
395.0809	44

NAME: Homoorientin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
INCHI: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
INCHIKEY: InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040133; CAS 4261-42-1; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 45
121.0261	26
123.0055	33
135.043	38
137.0226	81
149.0231	64
161.0237	39
163.0395	41
165.0185	254
165.083	21
177.0186	29
187.04	20
271.0618	22
283.0609	88
286.049	33
287.0559	61
295.0611	26
297.0766	72
299.0559	999
299.1436	53
300.0619	155
311.0564	122
311.0916	24
313.0728	32
321.0768	32
323.0558	27
324.063	27
325.0716	209
329.0667	692
329.157	34
330.0712	42
337.0716	33
339.0874	172
349.0724	41
353.0667	368
354.0696	24
365.0673	135
367.0833	34
377.0668	113
383.0773	219
395.0775	200
413.0887	181
431.099	220
449.1084	667
449.2162	32
450.1128	58

NAME: Homoorientin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 471.089781
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
INCHI: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
INCHIKEY: InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040134; CAS 4261-42-1; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID;
Comment: PrecursorMz=471.089781, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
321.0369	22
351.0476	20
381.0608	33
435.071	26
453.0799	220
454.085	18
471.0903	999
471.1996	33
472.0949	90

NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040139; CAS 5373-11-5 26811-41-6; KEGG C03951; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
287.0588	999
287.1477	164
288.0621	66

NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040140; CAS 5373-11-5 26811-41-6; KEGG C03951; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
135.0423	24
153.0179	77
161.0233	10
287.0551	999
287.1409	61
288.059	59
449.1084	137
449.2874	10
450.1119	12

NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 897.208396
PRECURSORTYPE: [2M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040141; CAS 5373-11-5 26811-41-6; KEGG C03951; PUBCHEM CID;
Comment: PrecursorMz=897.208396, PrecursorType=[2M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
287.0554	999
287.1413	53
288.0593	18
449.1089	743
449.2193	18
450.1063	14
897.2102	85

NAME: Myricitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040146; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 13
71.0407	126
71.0848	37
85.0231	171
85.0713	49
153.0202	57
165.0206	50
245.0489	45
273.0446	75
290.0478	20
301.0399	25
319.0505	999
319.1438	174
320.0526	53

NAME: Myricitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040147; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 15
71.0394	87
85.0211	137
85.0689	14
129.052	58
137.0217	10
147.0644	12
153.0172	67
165.0174	27
217.0495	25
245.0439	37
273.039	37
319.0432	999
319.1336	56
320.0487	56
465.1033	28

NAME: Myricitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 951.180181
PRECURSORTYPE: [2M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040148; CAS 17912-87-7; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID;
Comment: PrecursorMz=951.180181, PrecursorType=[2M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
169.0456	36
341.0244	265
341.1158	14
487.0819	999
487.1919	26
631.0213	13
659.0114	13
659.0441	47
805.0914	20
951.1807	377

NAME: Prunin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 435.128576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N
COLLISIONENERGY: 
FORMULA: C21H22O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040153; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID;
Comment: PrecursorMz=435.128576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
91.048	28
119.0461	69
123.0411	17
147.0428	219
147.1044	17
148.0475	10
153.0173	494
153.0806	43
154.0207	17
273.0745	999
273.1589	64
274.0786	73
435.1291	49

NAME: Prunin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075753
PRECURSORTYPE: [M+H-C6H10O5]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N
COLLISIONENERGY: 
FORMULA: C21H22O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040154; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID;
Comment: PrecursorMz=273.075753, PrecursorType=[M+H-C6H10O5]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 19
67.0066	29
69.0238	21
79.0077	31
91.049	122
95.0447	22
97.0242	20
119.0473	147
119.1031	17
123.044	23
147.0436	333
147.1049	39
153.0181	906
153.0813	83
154.0217	19
172.9339	19
190.945	33
273.0763	999
273.159	64
274.0797	37

NAME: Prunin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 435.128576
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N
COLLISIONENERGY: 30
FORMULA: C21H22O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040155; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID;
Comment: PrecursorMz=435.128576, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
119.0489	46
123.0442	31
147.0459	589
147.1095	148
153.0205	999
153.0853	254
154.0239	32
273.0811	709
273.1672	134
274.0844	50

NAME: Prunin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 273.075753
PRECURSORTYPE: [M+H-C6H10O5]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N
COLLISIONENERGY: 30
FORMULA: C21H22O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040156; CAS 529-55-5; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID;
Comment: PrecursorMz=273.075753, PrecursorType=[M+H-C6H10O5]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 14
67.0085	58
68.9885	40
69.0245	43
91.0496	195
91.0997	57
95.0448	41
97.0247	54
119.0478	305
119.1055	85
123.0442	37
147.0451	179
147.108	42
153.0202	999
153.0849	238

NAME: Callistephin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.112921
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)ccc(O)c2
INCHI: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=ABVCUBUIXWJYSE-GQUPQBGVSA-O
COLLISIONENERGY: 30
FORMULA: C21H21O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040161; CAS 18466-51-8; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID;
Comment: PrecursorMz=433.112921, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
271.0656	999
271.1515	193
272.0694	52

NAME: Callistephin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.112921
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)ccc(O)c2
INCHI: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=ABVCUBUIXWJYSE-GQUPQBGVSA-O
COLLISIONENERGY: 
FORMULA: C21H21O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040162; CAS 18466-51-8; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID;
Comment: PrecursorMz=433.112921, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
121.0258	54
141.0684	14
197.059	19
271.06	999
271.143	67
272.0636	52
433.1135	175

NAME: Puerarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.118006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O2)c(cc3)C(=O)C(=C2)c(c1)ccc(O)c1
INCHI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIKEY: InChIKey=HKEAFJYKMMKDOR-VPRICQMDSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040165; CAS 3681-99-0; KEGG C10524; KNAPSACK C00002567; PUBCHEM CID;
Comment: PrecursorMz=417.118006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 25
239.0749	60
240.0829	56
267.0706	871
267.1558	161
268.0782	423
268.1632	83
269.085	52
279.0712	126
281.0865	215
281.1736	34
292.0779	41
293.0872	60
295.0663	34
297.0815	999
297.1714	167
298.0852	50
307.1026	318
307.1939	55
309.0825	51
321.0818	192
321.1743	31
335.0974	56
351.0939	45
363.0942	69
381.1055	37

NAME: Puerarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.118006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O2)c(cc3)C(=O)C(=C2)c(c1)ccc(O)c1
INCHI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIKEY: InChIKey=HKEAFJYKMMKDOR-VPRICQMDSA-N
COLLISIONENERGY: 
FORMULA: C21H20O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040166; CAS 3681-99-0; KEGG C10524; KNAPSACK C00002567; PUBCHEM CID;
Comment: PrecursorMz=417.118006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 34
91.0488	21
107.046	25
121.0261	29
165.0709	66
183.0811	32
195.0816	31
211.0766	34
223.0772	38
239.0715	313
239.1495	20
240.079	126
267.0663	538
267.1487	32
268.0738	298
269.0811	31
279.0666	84
281.0824	112
293.0833	27
295.0614	29
297.0768	724
297.1636	42
298.0804	33
307.0981	159
309.0772	30
321.0769	192
327.089	38
335.0933	78
351.0878	174
363.0879	129
381.0983	211
399.1096	232
417.1186	999
417.2224	57
418.1232	61

NAME: Peltatoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 597.145006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
INCHIKEY: InChIKey=YNMFDPCLPIMRFD-KSPKLRDJSA-N
COLLISIONENERGY: 30
FORMULA: C26H28O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040169; CAS 23284-18-6; PUBCHEM CID;
Comment: PrecursorMz=597.145006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
73.0206	30
85.0232	30
115.0384	20
303.0562	999
303.1472	170
304.0595	33

NAME: Peltatoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 619.126951
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
INCHIKEY: InChIKey=YNMFDPCLPIMRFD-KSPKLRDJSA-N
COLLISIONENERGY: 30
FORMULA: C26H28O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040170; CAS 23284-18-6; PUBCHEM CID;
Comment: PrecursorMz=619.126951, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
229.0683	54
317.0834	995
317.1766	154
318.0853	26
324.0227	41
325.031	44
487.0843	33
619.1275	999
619.254	91
620.1286	44

NAME: Peltatoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 597.145006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
INCHIKEY: InChIKey=YNMFDPCLPIMRFD-KSPKLRDJSA-N
COLLISIONENERGY: 
FORMULA: C26H28O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040171; CAS 23284-18-6; PUBCHEM CID;
Comment: PrecursorMz=597.145006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 18
73.0188	29
85.0209	24
97.023	15
115.0351	16
133.0478	13
137.0207	10
145.0482	15
153.0163	12
165.0175	12
229.0488	18
257.044	13
303.049	999
303.1367	55
304.0512	25
435.0922	23
465.1024	43
597.1456	103
597.3448	10

NAME: Peltatoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 619.126951
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
INCHIKEY: InChIKey=YNMFDPCLPIMRFD-KSPKLRDJSA-N
COLLISIONENERGY: 
FORMULA: C26H28O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040172; CAS 23284-18-6; PUBCHEM CID;
Comment: PrecursorMz=619.126951, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
229.0689	9
317.0836	159
317.1732	9
324.0226	19
325.0305	8
619.1275	999
619.2494	25
620.1297	45

NAME: Hyperoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040177; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 11
85.0229	31
91.0346	19
97.025	18
153.0201	16
165.0211	23
229.0541	31
257.0506	30
285.0456	15
303.0559	999
303.1464	174
304.0599	56

NAME: Hyperoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040178; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 14
85.0218	27
91.0329	18
97.0235	16
137.0223	27
153.0178	38
165.0186	21
201.0546	18
229.0502	43
257.0449	23
285.0396	12
303.0502	999
303.1387	62
304.0543	56
465.1033	40

NAME: Hyperoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 487.084701
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040179; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID;
Comment: PrecursorMz=487.084701, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
185.0421	86
324.0236	48
325.031	58
487.0852	999
487.1956	36
488.0894	76

NAME: Hyperoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 951.180181
PRECURSORTYPE: [2M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040180; CAS 482-36-0; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID;
Comment: PrecursorMz=951.180181, PrecursorType=[2M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
185.0409	55
324.0198	13
325.0301	39
487.0818	999
487.1955	26
488.0979	16
627.0565	14
951.1807	201

NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040185; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 13
85.0231	55
85.0716	15
97.0251	21
137.0246	18
153.0208	19
165.021	27
229.0545	34
257.0493	32
285.0453	19
303.0558	999
303.1465	173
304.0598	57
304.1502	16

NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.102756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040186; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID;
Comment: PrecursorMz=465.102756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
85.0213	44
97.0229	18
109.0246	12
127.0365	16
137.0217	27
145.0491	16
153.0174	42
165.018	22
201.0548	17
229.0491	45
257.0443	27
285.0384	14
303.0489	999
303.1374	61
304.053	54
465.1033	35

NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049933
PRECURSORTYPE: [M+H-C6H10O5]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040187; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID;
Comment: PrecursorMz=303.049933, PrecursorType=[M+H-C6H10O5]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 18
68.9877	19
109.0247	18
111.0044	15
121.0275	19
127.0524	27
137.0221	62
153.018	113
155.0491	32
165.018	40
173.0624	19
183.0445	19
201.0554	33
229.0502	93
257.0452	41
285.0406	21
303.0505	999
303.1378	58
304.0558	37

NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 487.084701
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040188; CAS 482-35-9 21637-25-2; KEGG C05623; PUBCHEM CID;
Comment: PrecursorMz=487.084701, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
185.0416	37
324.0236	44
325.032	90
487.0852	999
487.195	32
488.0876	81

NAME: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 507.113316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
INCHIKEY: InChIKey=IGLUNMMNDNWZOA-LNNZMUSMSA-N
COLLISIONENERGY: 30
FORMULA: C23H22O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040191; CAS 54542-51-7; KNAPSACK C00005955; PUBCHEM CID;
Comment: PrecursorMz=507.113316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 12
69.0248	24
81.0275	51
85.0231	31
97.0253	26
99.041	15
109.0267	69
109.0813	17
127.0394	48
187.0641	21
303.0557	999
303.1466	173
304.0592	41

NAME: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 507.113316
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
INCHIKEY: InChIKey=IGLUNMMNDNWZOA-LNNZMUSMSA-N
COLLISIONENERGY: 
FORMULA: C23H22O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040192; CAS 54542-51-7; KNAPSACK C00005955; PUBCHEM CID;
Comment: PrecursorMz=507.113316, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
69.0236	19
81.0256	41
85.0212	19
97.023	20
109.0243	52
127.0368	39
137.0222	19
153.0174	27
165.0184	17
187.0596	58
201.0548	15
229.0497	32
257.0442	23
303.0492	999
303.1373	62
304.0526	38
507.1139	117

NAME: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 529.095261
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
INCHIKEY: InChIKey=IGLUNMMNDNWZOA-LNNZMUSMSA-N
COLLISIONENERGY: 
FORMULA: C23H22O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040193; CAS 54542-51-7; KNAPSACK C00005955; PUBCHEM CID;
Comment: PrecursorMz=529.095261, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
227.0528	47
324.024	54
325.0313	66
529.0958	999
529.2089	38
530.1005	84

NAME: Quercitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 30
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040198; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 14
71.0408	116
71.085	33
85.0229	145
85.0711	41
129.0549	15
137.024	17
153.0208	21
165.0206	29
229.0533	38
257.0491	33
285.0442	18
303.0555	999
303.1464	172
304.0588	63

NAME: Quercitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040199; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID;
Comment: PrecursorMz=449.107836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
71.0396	83
71.083	11
85.0216	124
85.0689	13
129.053	53
137.0221	23
147.0644	10
153.0179	33
165.0181	17
201.0554	15
229.05	36
257.0456	21
285.0397	10
303.05	999
303.1384	60
304.0539	60
449.1084	23

NAME: Quercitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 471.089781
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040200; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID;
Comment: PrecursorMz=471.089781, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
85.0217	11
169.0464	59
324.0244	15
325.0317	392
325.1217	19
326.0354	23
470.1003	14
471.0903	999
471.1987	35
472.095	79

NAME: Quercitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.049928
PRECURSORTYPE: [M+H-C6H10O4]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040201; CAS 522-12-3 117-39-5 6151-25-3; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID;
Comment: PrecursorMz=303.049928, PrecursorType=[M+H-C6H10O4]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
69.0949	22
109.195	24
121.2148	23
127.2503	23
137.2364	64
153.2567	101
155.2907	31
165.2759	38
173.3299	18
183.3305	18
201.3696	36
229.4075	90
257.4466	49
285.4851	25
303.5233	999
303.6121	62
304.5293	48

NAME: Daidzin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.118006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O3)c(c4)C(=O)C(=C3)c(c2)ccc(O)c2
INCHI: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040207; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID;
Comment: PrecursorMz=417.118006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
137.024	50
181.066	47
199.0762	81
227.0717	36
255.0658	999
255.149	199
256.0689	44
417.1186	85

NAME: Daidzin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 439.099951
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O3)c(c4)C(=O)C(=C3)c(c2)ccc(O)c2
INCHI: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040208; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID;
Comment: PrecursorMz=439.099951, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
277.0486	402
277.1352	61
439.1005	999
439.2097	118
440.1049	104

NAME: Daidzin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.118006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O3)c(c4)C(=O)C(=C3)c(c2)ccc(O)c2
INCHI: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N
COLLISIONENERGY: 30
FORMULA: C21H20O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040209; CAS 552-66-9; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID;
Comment: PrecursorMz=417.118006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
137.0258	36
199.0793	78
227.0746	44
255.0698	999
255.1535	148
256.0734	47

NAME: Caffeic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
INCHIKEY: InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N
COLLISIONENERGY: 
FORMULA: C9H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040213; CAS 331-39-5; KEGG C01481; PUBCHEM CID;
Comment: PrecursorMz=181.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 14
77.0386	38
79.0543	33
89.0386	390
89.088	108
107.0491	57
117.0336	289
117.0906	77
135.0445	308
135.1052	81
145.0289	290
145.0916	72
163.0393	999
163.1061	260
181.0501	46

NAME: Caffeic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.049536
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
INCHIKEY: InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N
COLLISIONENERGY: 30
FORMULA: C9H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040214; CAS 331-39-5; KEGG C01481; PUBCHEM CID;
Comment: PrecursorMz=181.049536, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
63.0243	60
77.0404	106
77.0868	36
79.056	40
89.0406	999
89.0898	290
107.0517	35
117.0363	193
117.0925	51
135.0475	67

NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 383.073741
PRECURSORTYPE: [M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(OC(=O)C=Cc(c2)cc(O)c(O)c2)Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
INCHIKEY: InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N
COLLISIONENERGY: 
FORMULA: C18H16O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040219; CAS 20283-92-5; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID;
Comment: PrecursorMz=383.073741, PrecursorType=[M+Na]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
89.0391	22
117.034	24
135.0451	23
145.0292	26
163.0404	93
185.0219	321
185.0919	59
203.0341	41
221.0437	361
221.121	68
383.0743	999
383.1765	150
384.0778	62

NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 361.091796
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(OC(=O)C=Cc(c2)cc(O)c(O)c2)Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
INCHIKEY: InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N
COLLISIONENERGY: 
FORMULA: C18H16O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040220; CAS 20283-92-5; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID;
Comment: PrecursorMz=361.091796, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
89.0387	127
89.0881	37
93.0334	40
107.049	39
111.0441	25
117.0336	131
117.0903	28
135.0445	173
135.105	42
139.0395	68
145.029	162
145.0912	39
163.0395	999
163.1067	237
164.0432	32
181.0491	36

NAME: Rosmarinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 743.158261
PRECURSORTYPE: [2M+Na]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(OC(=O)C=Cc(c2)cc(O)c(O)c2)Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
INCHIKEY: InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N
COLLISIONENERGY: 30
FORMULA: C18H16O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040221; CAS 20283-92-5; KEGG C01850; KNAPSACK C00002770; PUBCHEM CID;
Comment: PrecursorMz=743.158261, PrecursorType=[2M+Na]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
163.0438	78
185.0258	605
185.0968	133
203.0367	104
203.1109	22
221.0478	687
221.1249	143
383.0828	999
383.1822	154
384.0809	37

NAME: 2-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(ccc1)C=CC(O)=O
INCHI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
INCHIKEY: InChIKey=FEGVSPGUHMGGBO-VOTSOKGWSA-N
COLLISIONENERGY: 
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040222; CAS 6099-03-2; PUBCHEM CID;
Comment: PrecursorMz=179.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 19
77.0388	96
77.0849	24
79.0543	98
79.1011	23
89.0386	23
90.0466	38
103.0547	88
103.1078	21
105.0702	352
105.1239	83
107.0495	59
118.0417	276
118.0987	60
137.0603	61
146.0373	142
146.1004	28
161.0603	999
161.1273	236
161.2561	31

NAME: 2-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 161.059702
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(ccc1)C=CC(O)=O
INCHI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
INCHIKEY: InChIKey=FEGVSPGUHMGGBO-VOTSOKGWSA-N
COLLISIONENERGY: 
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040223; CAS 6099-03-2; PUBCHEM CID;
Comment: PrecursorMz=161.059702, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 20
77.0389	151
77.0852	34
79.0545	153
79.1014	39
89.0391	49
90.0468	64
103.0546	136
103.108	29
105.0702	562
105.1241	120
115.0552	25
118.0418	496
118.099	103
133.0658	23
146.0371	238
146.1005	46
161.0603	999
161.1276	209
161.2567	27
162.0642	26

NAME: 2-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(ccc1)C=CC(O)=O
INCHI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
INCHIKEY: InChIKey=FEGVSPGUHMGGBO-VOTSOKGWSA-N
COLLISIONENERGY: 30
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040224; CAS 6099-03-2; PUBCHEM CID;
Comment: PrecursorMz=179.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 22
77.0406	663
77.0866	194
79.0563	338
79.1027	101
89.0408	204
89.09	57
90.0485	354
90.0977	92
91.0562	70
91.1056	21
94.0431	30
103.0566	317
103.1104	84
105.0723	212
105.1266	52
107.0519	86
107.1056	24
115.0568	33
118.0444	999
118.0868	20
118.1015	250
146.0402	42

NAME: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 209.080836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(OC)cc(C=CC(O)=O)c1
INCHI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
INCHIKEY: InChIKey=HJBWJAPEBGSQPR-GQCTYLIASA-N
COLLISIONENERGY: 
FORMULA: C11H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040226; CAS 2316-26-9; PUBCHEM CID;
Comment: PrecursorMz=209.080836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 29
77.0389	48
79.0545	25
89.0388	41
90.0465	21
91.0544	120
91.1048	22
102.0466	39
103.0546	58
105.0338	57
105.0704	30
117.0338	28
118.0418	41
119.0496	106
120.0574	55
132.0575	106
133.0289	84
133.065	29
147.0449	53
148.0525	184
148.1167	28
160.053	44
163.0759	315
163.1437	53
176.0477	55
191.0701	999
191.1441	196
191.2828	52
192.0748	45
209.0814	39

NAME: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 191.070272
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(OC)cc(C=CC(O)=O)c1
INCHI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
INCHIKEY: InChIKey=HJBWJAPEBGSQPR-GQCTYLIASA-N
COLLISIONENERGY: 
FORMULA: C11H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040227; CAS 2316-26-9; PUBCHEM CID;
Comment: PrecursorMz=191.070272, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 30
77.0386	53
79.0542	31
89.0387	59
90.0471	25
91.0545	162
91.1051	36
102.0468	56
103.0544	62
105.0338	76
105.0697	36
117.0338	40
118.0421	55
119.0497	136
119.1074	21
120.0575	62
132.0576	137
132.1183	23
133.0291	104
133.0652	35
133.09	20
147.0451	68
148.0528	236
148.1164	42
160.0527	50
163.0762	412
163.1436	68
176.0474	56
191.0708	999
191.1438	169
191.2843	23

NAME: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 209.080836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(OC)cc(C=CC(O)=O)c1
INCHI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
INCHIKEY: InChIKey=HJBWJAPEBGSQPR-GQCTYLIASA-N
COLLISIONENERGY: 30
FORMULA: C11H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040228; CAS 2316-26-9; PUBCHEM CID;
Comment: PrecursorMz=209.080836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 33
65.0404	30
77.0406	358
78.0481	41
79.0561	127
89.0409	249
90.0486	177
91.0565	999
91.1067	67
92.0638	102
94.044	31
102.0491	337
103.0568	286
104.0638	30
105.0363	474
105.0727	52
117.0365	262
118.0442	318
119.0523	748
119.1091	43
120.0601	237
122.0391	31
130.0449	43
131.0528	82
132.0606	551
132.1196	31
133.032	581
133.0674	53
133.0913	30
145.0331	32
147.0483	321
148.056	390
160.0557	37
163.0796	153

NAME: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 191.070272
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(OC)cc(C=CC(O)=O)c1
INCHI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
INCHIKEY: InChIKey=HJBWJAPEBGSQPR-GQCTYLIASA-N
COLLISIONENERGY: 30
FORMULA: C11H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040229; CAS 2316-26-9; PUBCHEM CID;
Comment: PrecursorMz=191.070272, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 24
65.0404	57
77.0402	388
89.0408	431
89.0902	39
90.0485	180
91.0564	999
91.1062	113
92.0269	30
92.0642	61
102.0485	306
102.0994	37
103.0569	131
105.036	397
105.0896	49
117.0364	291
118.0443	214
119.0518	409
119.1077	39
120.0598	92
131.0526	54
132.0599	239
133.0317	260
147.048	150
148.0556	79

NAME: 3-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)cc(cc1)C=CC(O)=O
INCHI: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
INCHIKEY: InChIKey=LZPNXAULYJPXEH-AATRIKPKSA-N
COLLISIONENERGY: 
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040230; CAS 6099-04-3; PUBCHEM CID;
Comment: PrecursorMz=179.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
77.0388	69
79.0547	54
89.0392	56
90.0467	201
90.0967	40
103.0548	111
103.1081	22
105.0705	47
118.0417	352
118.099	70
133.0656	420
133.1266	83
161.0603	999
161.1275	193
161.257	30
162.0631	20

NAME: 3-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 161.059702
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)cc(cc1)C=CC(O)=O
INCHI: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
INCHIKEY: InChIKey=LZPNXAULYJPXEH-AATRIKPKSA-N
COLLISIONENERGY: 
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040231; CAS 6099-04-3; PUBCHEM CID;
Comment: PrecursorMz=161.059702, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 18
77.0388	114
79.0542	89
89.0384	102
89.0883	20
90.0464	373
90.0965	76
92.0261	27
102.0474	22
103.0545	186
103.1081	35
105.0703	84
118.0416	637
118.0985	123
133.0653	643
133.1259	112
161.0603	999
161.1275	175
162.0637	26

NAME: 3-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)cc(cc1)C=CC(O)=O
INCHI: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
INCHIKEY: InChIKey=LZPNXAULYJPXEH-AATRIKPKSA-N
COLLISIONENERGY: 30
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040232; CAS 6099-04-3; PUBCHEM CID;
Comment: PrecursorMz=179.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 17
77.0406	382
77.0863	72
79.0562	129
89.0408	372
89.0902	67
90.0488	999
90.098	160
91.0557	45
92.0281	97
101.0411	36
102.0488	54
103.0568	210
103.1096	37
105.0724	34
118.0446	595
118.1004	97
133.0679	81

NAME: 4-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)ccc(C=CC(O)=O)c1
INCHI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
INCHIKEY: InChIKey=AFDXODALSZRGIH-QPJJXVBHSA-N
COLLISIONENERGY: 
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040235; CAS 830-09-1; PUBCHEM CID;
Comment: PrecursorMz=179.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
77.0388	83
79.0545	75
89.0388	37
90.0467	112
90.0971	22
103.0549	98
103.1084	20
105.0703	42
118.042	181
118.0993	35
133.0655	515
133.1266	102
161.0603	999
161.1277	212
161.2562	47
179.0718	63

NAME: 4-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 161.059702
PRECURSORTYPE: [M+H-H2O]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)ccc(C=CC(O)=O)c1
INCHI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
INCHIKEY: InChIKey=AFDXODALSZRGIH-QPJJXVBHSA-N
COLLISIONENERGY: 
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040236; CAS 830-09-1; PUBCHEM CID;
Comment: PrecursorMz=161.059702, PrecursorType=[M+H-H2O]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 15
77.0385	116
77.0834	23
79.0546	128
79.1013	28
90.046	194
90.0954	38
103.0541	156
103.1067	23
105.0696	64
118.0413	312
118.0982	47
133.0651	828
133.1256	156
161.0603	999
161.1268	169

NAME: 4-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.070266
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)ccc(C=CC(O)=O)c1
INCHI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
INCHIKEY: InChIKey=AFDXODALSZRGIH-QPJJXVBHSA-N
COLLISIONENERGY: 30
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040237; CAS 830-09-1; PUBCHEM CID;
Comment: PrecursorMz=179.070266, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 23
75.024	33
77.0396	677
77.0853	125
79.0553	310
79.102	56
89.0399	429
89.0885	72
90.0476	999
90.0972	181
91.0554	135
92.0266	123
94.0426	53
101.0398	80
102.0479	85
103.0557	408
103.1081	72
105.0711	73
118.0431	839
118.099	138
119.0508	57
133.067	362
133.1268	59
161.0626	30

NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160661
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c(c([o+1]2)c(OC(O5)C(C(C(C5CO)O)O)O)cc(c3OC(O4)C(C(C(C4CO)O)O)O)c(cc(c3)O)2)1)c(O)c(O)cc1
INCHI: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
INCHIKEY: InChIKey=RDFLLVCQYHQOBU-ZOTFFYTFSA-O
COLLISIONENERGY: 
FORMULA: C27H31O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040242; CAS 2611-67-8; KEGG C08639; PUBCHEM CID;
Comment: PrecursorMz=611.160661, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
213.0563	11
287.0562	999
287.1447	135
287.3203	11
287.674	12
288.0588	48
288.1512	10
449.1088	159
449.2197	13
611.1612	314
611.2889	20
612.1627	27

NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.160661
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c(c([o+1]2)c(OC(O5)C(C(C(C5CO)O)O)O)cc(c3OC(O4)C(C(C(C4CO)O)O)O)c(cc(c3)O)2)1)c(O)c(O)cc1
INCHI: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
INCHIKEY: InChIKey=RDFLLVCQYHQOBU-ZOTFFYTFSA-O
COLLISIONENERGY: 30
FORMULA: C27H31O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040243; CAS 2611-67-8; KEGG C08639; PUBCHEM CID;
Comment: PrecursorMz=611.160661, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
287.0605	999
287.1484	97
288.0652	36

NAME: Ideain; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107841
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O
COLLISIONENERGY: 
FORMULA: C21H21O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040248; CAS 27661-36-5; KEGG C08647; PUBCHEM CID;
Comment: PrecursorMz=449.107841, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
137.0241	35
213.0554	35
287.0555	999
287.1441	176
288.0594	75
449.1084	196
449.2196	24

NAME: Ideain; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107841
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O
COLLISIONENERGY: 30
FORMULA: C21H21O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040249; CAS 27661-36-5; KEGG C08647; PUBCHEM CID;
Comment: PrecursorMz=449.107841, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
287.061	999
287.1491	98
288.064	60

NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107841
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-O
COLLISIONENERGY: 
FORMULA: C21H21O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040254; CAS 7084-24-4; KEGG C08604; PUBCHEM CID;
Comment: PrecursorMz=449.107841, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
137.0246	35
213.0561	36
287.0564	999
287.1452	157
288.0598	68
449.1084	188
449.2183	20
450.1147	20

NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.107841
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-O
COLLISIONENERGY: 30
FORMULA: C21H21O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040255; CAS 7084-24-4; KEGG C08604; PUBCHEM CID;
Comment: PrecursorMz=449.107841, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
287.0616	999
287.1506	90
288.0656	64

NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 493.134051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
INCHI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1
INCHIKEY: InChIKey=PXUQTDZNOHRWLI-XSEKTIEYSA-O
COLLISIONENERGY: 
FORMULA: C23H25O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040260; CAS 30113-37-2; PUBCHEM CID;
Comment: PrecursorMz=493.134051, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
242.0593	66
269.0471	24
270.0543	49
286.0489	21
287.0566	103
299.0564	43
315.0514	182
316.058	34
331.0823	999
331.1789	107
332.0872	45
493.1346	277

NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 493.134051
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
INCHI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1
INCHIKEY: InChIKey=PXUQTDZNOHRWLI-XSEKTIEYSA-O
COLLISIONENERGY: 30
FORMULA: C23H25O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR040261; CAS 30113-37-2; PUBCHEM CID;
Comment: PrecursorMz=493.134051, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 12
242.0634	14
270.0602	25
287.0628	38
299.0647	26
315.0595	66
316.0657	44
331.0892	999
331.1847	134
331.3658	15
331.9824	10
332.0962	48
332.176	14

NAME: 1-Amino-1-cyclopentanecarboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)(C1)CCC1
INCHI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
INCHIKEY: InChIKey=NILQLFBWTXNUOE-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100001; CAS 52-52-8; CHEMSPIDER 2798; KEGG C03969; PUBCHEM CID;
Comment: PrecursorMz=130.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
84.0793	94
130.0827	999

NAME: 1-Amino-1-cyclopentanecarboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.1
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)(C1)CCC1
INCHI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
INCHIKEY: InChIKey=NILQLFBWTXNUOE-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100002; CAS 52-52-8; CHEMSPIDER 2798; KEGG C03969; PUBCHEM CID;
Comment: PrecursorMz=130.1, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 8
67.0531	465
84.0325	76
84.0522	62
84.0776	999
95.0468	154
129.373	66
130.0024	62
130.0869	392

NAME: Coniferyl aldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.07079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [H]C(=O)C=Cc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
INCHIKEY: InChIKey=DKZBBWMURDFHNE-NSCUHMNNSA-N
COLLISIONENERGY: 
FORMULA: C10H10O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100003; CAS 458-36-6; CHEMSPIDER 4444167; KAPPAVIEW KPC00396; KEGG C02666; KNAPSACK C00002728; PUBCHEM CID;
Comment: PrecursorMz=179.07079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 14
65.0402	95
77.0402	108
79.0555	178
91.0555	767
105.0714	206
107.0512	168
118.0427	210
119.0506	689
133.0661	239
136.0539	189
146.0382	258
147.0458	999
161.0615	613
179.0708	754

NAME: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 195.06571
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(O)ccc(C=CC(O)=O)1
INCHI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIKEY: InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N
COLLISIONENERGY: 
FORMULA: C10H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100004; CAS 1135-24-6; CHEMSPIDER 393368; KAPPAVIEW KPC00522; KEGG C01494; KNAPSACK C00002743; PUBCHEM CID;
Comment: PrecursorMz=195.06571, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
177.0556	193
195.0657	999

NAME: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 195.06571
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(O)ccc(C=CC(O)=O)1
INCHI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIKEY: InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N
COLLISIONENERGY: 30
FORMULA: C10H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100005; CAS 1135-24-6; CHEMSPIDER 393368; KAPPAVIEW KPC00522; KEGG C01494; KNAPSACK C00002743; PUBCHEM CID;
Comment: PrecursorMz=195.06571, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
145.0324	239
149.0614	139
177.0544	727
194.9949	129
195.0657	999

NAME: Isopentenyladenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 336.16715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=USVMJSALORZVDV-SDBHATRESA-N
COLLISIONENERGY: 
FORMULA: C15H21N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100006; CAS 7724-76-7; CHEMSPIDER 22815; KEGG C16427; KNAPSACK C00007324; PUBCHEM CID;
Comment: PrecursorMz=336.16715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
69.0765	330
119.044	354
136.0659	999
136.3563	456
136.4155	448
148.0702	823
204.1277	487
204.4835	232
204.5621	268
336.1671	216

NAME: (+-)-Baclofen; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 214.06345
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCC(CC(O)=O)c(c1)ccc(Cl)c1
INCHI: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIKEY: InChIKey=KPYSYYIEGFHWSV-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C10H12ClNO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100007; CAS 1134-47-0; CHEMSPIDER 2197; KEGG D00241; PUBCHEM CID;
Comment: PrecursorMz=214.06345, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
151.0301	56
197.0357	63
214.0599	999

NAME: (+-)-Baclofen; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 214.0635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCC(CC(O)=O)c(c1)ccc(Cl)c1
INCHI: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIKEY: InChIKey=KPYSYYIEGFHWSV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H12ClNO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100008; CAS 1134-47-0; CHEMSPIDER 2197; KEGG D00241; PUBCHEM CID;
Comment: PrecursorMz=214.0635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
151.027	544
179.022	98
196.0484	116
197.0356	171
213.9756	87
214.0545	999

NAME: (R)-(-)-Phenylephrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 168.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CNC[C@H](O)c(c1)cc(O)cc1
INCHI: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
INCHIKEY: InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N
COLLISIONENERGY: 
FORMULA: C9H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100009; CAS 59-42-7; CHEMSPIDER 5818; KEGG C07441; PUBCHEM CID;
Comment: PrecursorMz=168.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
150.0875	278
168.096	999

NAME: o-Phenanthroline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07654
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c3)cc(c1)c(n3)c(n2)c(ccc2)c1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C12H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100010; CAS 66-71-7; CHEMSPIDER 1278; KEGG C00604; PUBCHEM CID;
Comment: PrecursorMz=181.07654, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
127.0552	51
154.066	102
181.0765	999

NAME: o-Phenanthroline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07654
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c3)cc(c1)c(n3)c(n2)c(ccc2)c1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100011; CAS 66-71-7; CHEMSPIDER 1278; KEGG C00604; PUBCHEM CID;
Comment: PrecursorMz=181.07654, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
77.0403	133
101.0408	83
126.0491	88
127.0559	516
128.0521	152
152.0506	72
153.0593	112
154.0676	765
179.0623	228
181.0786	999

NAME: 1-Aminocyclopropane-1-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 102.05548
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)(C1)C1
INCHI: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIKEY: InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100012; CAS 22059-21-8; CHEMSPIDER 520; KAPPAVIEW KPC00070; KEGG C01234; KNAPSACK C00007566; PUBCHEM CID;
Comment: PrecursorMz=102.05548, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
56.0514	75
102.0555	999

NAME: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.05514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c2)cc(O1)c(c2)C(C)=CC(=O)1
INCHI: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
INCHIKEY: InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100013; CAS 90-33-5; CHEMSPIDER 4444190; KAPPAVIEW KPC00200; KEGG C03081; PUBCHEM CID;
Comment: PrecursorMz=177.05514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
77.041	215
91.0565	111
93.0723	91
103.0569	191
105.0723	234
121.0675	237
177.0551	999

NAME: Serotonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.10276
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCc(c1)c(c2)c(ccc(O)2)n1
INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIKEY: InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100014; CAS 50-67-9; CHEMSPIDER 5013; KEGG C00780; KNAPSACK C00001429; PUBCHEM CID;
Comment: PrecursorMz=177.10276, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
160.0758	485
176.9541	73
177.1014	999

NAME: Serotonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.10276
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCc(c1)c(c2)c(ccc(O)2)n1
INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIKEY: InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100015; CAS 50-67-9; CHEMSPIDER 5013; KEGG C00780; KNAPSACK C00001429; PUBCHEM CID;
Comment: PrecursorMz=177.10276, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
160.0746	999
176.95	65
176.9854	77
177.0211	68
177.0652	102
177.0965	640

NAME: 5-Methylcytosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 126.06671
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=C1)C(N)=NC(=O)N1
INCHI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIKEY: InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H7N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100016; CAS 554-01-8; CHEMSPIDER 58551; KEGG C02376; PUBCHEM CID;
Comment: PrecursorMz=126.06671, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
125.9861	17
126.0643	999

NAME: 5-Methylcytosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 126.06671
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=C1)C(N)=NC(=O)N1
INCHI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIKEY: InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H7N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100017; CAS 554-01-8; CHEMSPIDER 58551; KEGG C02376; PUBCHEM CID;
Comment: PrecursorMz=126.06671, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
83.057	160
109.0347	124
126.0643	999

NAME: Adenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 136.06229
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIKEY: InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H5N5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100018; CAS 73-24-5; CHEMSPIDER 185; KAPPAVIEW KPC00280; KEGG C00147; KNAPSACK C00001490; PUBCHEM CID;
Comment: PrecursorMz=136.06229, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
135.9462	10
136.0623	999

NAME: Adenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 136.06229
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIKEY: InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H5N5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100020; CAS 73-24-5; CHEMSPIDER 185; KAPPAVIEW KPC00280; KEGG C00147; KNAPSACK C00001490; PUBCHEM CID;
Comment: PrecursorMz=136.06229, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
119.035	374
136.0623	999

NAME: Adenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.10455
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 
FORMULA: C10H13N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100021; CAS 58-61-7; CHEMSPIDER 54923; KAPPAVIEW KPC00281; KEGG C00212; KNAPSACK C00007444; PUBCHEM CID;
Comment: PrecursorMz=268.10455, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
136.0638	312
268.1046	999

NAME: Adenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.10455
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 30
FORMULA: C10H13N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100022; CAS 58-61-7; CHEMSPIDER 54923; KAPPAVIEW KPC00281; KEGG C00212; KNAPSACK C00007444; PUBCHEM CID;
Comment: PrecursorMz=268.10455, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
136.0656	999
268.1046	570

NAME: Anthranilic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.05548
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)c(N)ccc1
INCHI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100023; CAS 118-92-3; CHEMSPIDER 222; KAPPAVIEW KPC00321; KEGG C00108; KNAPSACK C00007382; PUBCHEM CID;
Comment: PrecursorMz=138.05548, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
65.0399	109
92.0502	355
120.044	999
138.0555	22

NAME: Cadaverine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 103.12349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCCN
INCHI: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
INCHIKEY: InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H14N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100024; CAS 462-94-2; CHEMSPIDER 11351338; KAPPAVIEW KPC00357; KEGG C01672; KNAPSACK C00001403; PUBCHEM CID;
Comment: PrecursorMz=103.12349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
86.0955	114
103.0911	57
103.1212	999

NAME: Caffeine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 195.08817
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100025; CAS 58-08-2; CHEMSPIDER 2424; KEGG C07481; KNAPSACK C00001492; PUBCHEM CID;
Comment: PrecursorMz=195.08817, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
138.0632	25
195.0815	999

NAME: Caffeine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 195.08817
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H10N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100026; CAS 58-08-2; CHEMSPIDER 2424; KEGG C07481; KNAPSACK C00001492; PUBCHEM CID;
Comment: PrecursorMz=195.08817, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
138.0641	273
195.0815	999

NAME: L-Histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 156.07727
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ncn1
INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIKEY: InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100027; CAS 71-00-1; CHEMSPIDER 6038; KAPPAVIEW KPC00702; KEGG C00135; KNAPSACK C00001363; PUBCHEM CID;
Comment: PrecursorMz=156.07727, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
110.0724	74
155.9701	15
155.9912	12
156.0773	999

NAME: L-Histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 156.07727
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ncn1
INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIKEY: InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N
COLLISIONENERGY: 30
FORMULA: C6H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100028; CAS 71-00-1; CHEMSPIDER 6038; KAPPAVIEW KPC00702; KEGG C00135; KNAPSACK C00001363; PUBCHEM CID;
Comment: PrecursorMz=156.07727, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
83.0618	129
110.0706	301
156.0772	999

NAME: L-Methionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.05885
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: N[C@@H](CCSC)C(O)=O
INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C5H11NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100030; CAS 63-68-3; CHEMSPIDER 5907; KAPPAVIEW KPC00719; KEGG C00073; KNAPSACK C00001379; PUBCHEM CID;
Comment: PrecursorMz=150.05885, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
104.0509	61
150.0545	999

NAME: L-(-)-Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100031; CAS 63-91-2; CHEMSPIDER 5910; KAPPAVIEW KPC00729; KEGG C00079; KNAPSACK C00001386; PUBCHEM CID;
Comment: PrecursorMz=166.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
120.0825	182
166.0868	999

NAME: L-(-)-Phenylalanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cccc1
INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIKEY: InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N
COLLISIONENERGY: 30
FORMULA: C9H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100032; CAS 63-91-2; CHEMSPIDER 5910; KAPPAVIEW KPC00729; KEGG C00079; KNAPSACK C00001386; PUBCHEM CID;
Comment: PrecursorMz=166.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
120.082	603
166.0868	999

NAME: L-Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.09767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100033; CAS 73-22-3; CHEMSPIDER 6066; KAPPAVIEW KPC00738; KEGG C00078; KNAPSACK C00001396; PUBCHEM CID;
Comment: PrecursorMz=205.09767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
188.0725	241
205.0977	999

NAME: L-Tryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.09767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIKEY: InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100034; CAS 73-22-3; CHEMSPIDER 6066; KAPPAVIEW KPC00738; KEGG C00078; KNAPSACK C00001396; PUBCHEM CID;
Comment: PrecursorMz=205.09767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
146.0634	308
159.0952	153
188.0755	630
205.0977	999

NAME: L-Tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.08169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100035; CAS 60-18-4; CHEMSPIDER 5833; KAPPAVIEW KPC00740; KEGG C00082; KNAPSACK C00001397; PUBCHEM CID;
Comment: PrecursorMz=182.08169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
136.0762	132
182.0817	999

NAME: L-Tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.08169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIKEY: InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
COLLISIONENERGY: 30
FORMULA: C9H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100036; CAS 60-18-4; CHEMSPIDER 5833; KAPPAVIEW KPC00740; KEGG C00082; KNAPSACK C00001397; PUBCHEM CID;
Comment: PrecursorMz=182.08169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
123.0476	215
136.0806	501
165.0599	121
181.9998	100
182.0817	999

NAME: Uracil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 113.03508
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C=1)NC(=O)NC1
INCHI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIKEY: InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H4N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100037; CAS 66-22-8; CHEMSPIDER 1141; KAPPAVIEW KPC01082; KEGG C00106; KNAPSACK C00001513; PUBCHEM CID;
Comment: PrecursorMz=113.03508, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
92.5026	78
112.5167	86
113.0339	999

NAME: Putrescine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 89.10784
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCN
INCHI: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
INCHIKEY: InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H12N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100038; CAS 110-60-1; CHEMSPIDER 11242434; KAPPAVIEW KPC00924; KEGG C00134; KNAPSACK C00001428; PUBCHEM CID;
Comment: PrecursorMz=89.10784, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
72.0827	137
89.1078	999

NAME: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.05514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c2)cc(O1)c(c2)C(C)=CC(=O)1
INCHI: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
INCHIKEY: InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100039; CAS 90-33-5; CHEMSPIDER 4444190; KAPPAVIEW KPC00200; KEGG C03081; PUBCHEM CID;
Comment: PrecursorMz=177.05514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
77.0411	222
79.0567	99
91.0567	116
93.0723	94
103.057	210
105.0727	245
121.068	232
177.0551	999

NAME: D-(+)-Pantothenic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.11847
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(O)=O
INCHI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIKEY: InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N
COLLISIONENERGY: 
FORMULA: C9H17NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100040; CAS 79-83-4; CHEMSPIDER 6361; KAPPAVIEW KPC00867; KEGG C00864; KNAPSACK C00001550; PUBCHEM CID;
Comment: PrecursorMz=220.11847, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
90.0565	63
220.1185	999

NAME: D-(+)-Pantothenic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.11847
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(O)=O
INCHI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIKEY: InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N
COLLISIONENERGY: 30
FORMULA: C9H17NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100041; CAS 79-83-4; CHEMSPIDER 6361; KAPPAVIEW KPC00867; KEGG C00864; KNAPSACK C00001550; PUBCHEM CID;
Comment: PrecursorMz=220.11847, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
90.0573	307
103.0782	112
220.1185	999

NAME: Chalcone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 209.09661
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C=Cc(c2)cccc2)c(c1)cccc1
INCHI: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
INCHIKEY: InChIKey=DQFBYFPFKXHELB-VAWYXSNFSA-N
COLLISIONENERGY: 
FORMULA: C15H12O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100042; CAS 94-41-7; CHEMSPIDER 553346; KAPPAVIEW KPC00375; KEGG C01484; PUBCHEM CID;
Comment: PrecursorMz=209.09661, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
77.0412	403
103.0566	972
105.0363	329
131.051	999
209.0966	531

NAME: D-(+)-Galactosamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.08717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1
INCHI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
INCHIKEY: InChIKey=MSWZFWKMSRAUBD-GASJEMHNSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100043; CAS 7535-00-4; CHEMSPIDER 22576; KEGG C02262; PUBCHEM CID;
Comment: PrecursorMz=180.08717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
72.0433	66
162.0725	197
180.0817	999

NAME: D-(+)-Galactosamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.08717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1
INCHI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
INCHIKEY: InChIKey=MSWZFWKMSRAUBD-GASJEMHNSA-N
COLLISIONENERGY: 30
FORMULA: C6H13NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100044; CAS 7535-00-4; CHEMSPIDER 22576; KEGG C02262; PUBCHEM CID;
Comment: PrecursorMz=180.08717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
72.0449	434
162.0742	204
179.9693	103
180.0022	105
180.0817	999

NAME: Nicotinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 124.03983
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100045; CAS 59-67-6; CHEMSPIDER 913; KAPPAVIEW KPC00823; KEGG C00253; KNAPSACK C00000208; PUBCHEM CID;
Comment: PrecursorMz=124.03983, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
123.9752	15
124.0398	999

NAME: Nicotinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 124.03983
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100046; CAS 59-67-6; CHEMSPIDER 913; KAPPAVIEW KPC00823; KEGG C00253; KNAPSACK C00000208; PUBCHEM CID;
Comment: PrecursorMz=124.03983, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
123.9752	15
124.0398	999

NAME: 2-Hydroxyisobutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 105.05514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C)(C)O
INCHI: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
INCHIKEY: InChIKey=BWLBGMIXKSTLSX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100047; CAS 594-61-6; CHEMSPIDER 11181; PUBCHEM CID;
Comment: PrecursorMz=105.05514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
105.0126	21
105.0551	999

NAME: 2-Hydroxypyridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 96.04491
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)nccc1
INCHI: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
INCHIKEY: InChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H5NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100048; CAS 142-08-5; CHEMSPIDER 8537; KEGG C02502; KNAPSACK C00007405; PUBCHEM CID;
Comment: PrecursorMz=96.04491, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
78.0339	17
95.9478	10
96.0134	20
96.0449	999

NAME: 3-Indoleacetonitrile; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 157.07654
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: N#CCc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIKEY: InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100049; CAS 771-51-7; CHEMSPIDER 312357; KAPPAVIEW KPC00164; KEGG C02938; KNAPSACK C00000107; PUBCHEM CID;
Comment: PrecursorMz=157.07654, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
74.9419	226
90.0486	79
99.5129	75
115.9686	407
117.0606	660
130.0683	999
131.0708	67
155.0655	114
156.0687	445
157.078	256

NAME: 3-Indoleacetonitrile; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 157.07657
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: N#CCc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIKEY: InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100050; CAS 771-51-7; CHEMSPIDER 312357; KAPPAVIEW KPC00164; KEGG C02938; KNAPSACK C00000107; PUBCHEM CID;
Comment: PrecursorMz=157.07657, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 13
74.9399	181
77.039	131
78.0451	107
89.041	334
90.0473	699
102.0443	94
103.0527	118
117.0592	999
128.048	93
129.0557	165
130.0682	244
155.0666	132
156.0687	225

NAME: Hexylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 102.12824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H15N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100051; CAS 111-26-2; CHEMSPIDER 7811; KEGG C08306; KNAPSACK C00001413; PUBCHEM CID;
Comment: PrecursorMz=102.12824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
57.0717	67
85.1023	337
102.1282	999

NAME: Hexylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 102.12824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H15N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100052; CAS 111-26-2; CHEMSPIDER 7811; KEGG C08306; KNAPSACK C00001413; PUBCHEM CID;
Comment: PrecursorMz=102.12824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
57.0717	67
85.1023	337
102.1282	999

NAME: Indole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.06565
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c2)cc(c1)c(c2)nc1
INCHI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
INCHIKEY: InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H7N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100053; CAS 120-72-9; CHEMSPIDER 776; KAPPAVIEW KPC00614; KEGG C00463; KNAPSACK C00001418; PUBCHEM CID;
Comment: PrecursorMz=118.06565, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
118.0657	999
118.0949	85

NAME: Indole-3-carboxyaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.06056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIKEY: InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100054; CAS 487-89-8; CHEMSPIDER 9838; KAPPAVIEW KPC00619; KEGG C08493; KNAPSACK C00000112; PUBCHEM CID;
Comment: PrecursorMz=146.06056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
65.04	28
89.0403	27
90.0485	36
91.0556	509
117.059	177
118.0652	999
146.0606	346

NAME: Phytol,mixture of isomers; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 297.3157
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
INCHI: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
INCHIKEY: InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N
COLLISIONENERGY: 
FORMULA: C20H40O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100055; CAS 150-86-7; CHEMSPIDER 4444094; KAPPAVIEW KPC00898; KEGG C01389; KNAPSACK C00003467; LIPIDMAPS LMPR0104010002; PUBCHEM CID;
Comment: PrecursorMz=297.3157, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
73.0474	249
178.9634	35
179.0002	41
191.0007	147
192.9803	107
205.0171	84
207.0312	116
248.988	350
265.0194	305
276.9309	50
281.0495	999
297.0785	39
299.0614	31

NAME: Pyridoxamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 169.09767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCc(c1)c(CN)c(O)c(C)n1
INCHI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIKEY: InChIKey=NHZMQXZHNVQTQA-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100056; CAS 85-87-0; CHEMSPIDER 1023; KEGG C00534; KNAPSACK C00007504; PUBCHEM CID;
Comment: PrecursorMz=169.09767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
152.0691	163
169.0946	999

NAME: Pyridoxamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 169.09767
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCc(c1)c(CN)c(O)c(C)n1
INCHI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIKEY: InChIKey=NHZMQXZHNVQTQA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H12N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100057; CAS 85-87-0; CHEMSPIDER 1023; KEGG C00534; KNAPSACK C00007504; PUBCHEM CID;
Comment: PrecursorMz=169.09767, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
134.0599	240
152.07	634
169.0149	68
169.0946	999

NAME: trans-2-Hexenal; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 99.08096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCC=CC=O
INCHI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
INCHIKEY: InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N
COLLISIONENERGY: 
FORMULA: C6H10O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100058; CAS 6728-26-3; CHEMSPIDER 4444608; KAPPAVIEW KPC01025; KEGG C08497; KNAPSACK C00000351; LIPIDBANK DLD0002; LIPIDMAPS LMFA06000002; PUBCHEM CID;
Comment: PrecursorMz=99.08096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
81.0533	412
99.081	999

NAME: trans-Cinnamaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 133.06531
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [H]C(=O)C=Cc(c1)cccc1
INCHI: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIKEY: InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
COLLISIONENERGY: 
FORMULA: C9H8O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100059; CAS 104-55-2; CHEMSPIDER 553117; KEGG C00903; KNAPSACK C00002725; PUBCHEM CID;
Comment: PrecursorMz=133.06531, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
55.0195	116
77.0398	213
79.0555	168
91.0541	113
103.0552	208
105.0707	386
115.0545	999
117.9612	73
133.0653	700

NAME: trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 149.06023
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=Cc(c1)cccc1
INCHI: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIKEY: InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N
COLLISIONENERGY: 
FORMULA: C9H8O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100060; CAS 140-10-3; CHEMSPIDER 392447; KAPPAVIEW KPC01028; KEGG C00423; KNAPSACK C00000170; PUBCHEM CID;
Comment: PrecursorMz=149.06023, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
131.0512	101
149.0074	103
149.0555	999

NAME: 3-Methyladenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.07794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1
INCHI: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIKEY: InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H7N5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100061; CAS 5142-23-4; CHEMSPIDER 1610; KEGG C00913; PUBCHEM CID;
Comment: PrecursorMz=150.07794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
149.9734	13
150.0779	999

NAME: 3-Methyladenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.07794
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1
INCHI: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
INCHIKEY: InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H7N5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100062; CAS 5142-23-4; CHEMSPIDER 1610; KEGG C00913; PUBCHEM CID;
Comment: PrecursorMz=150.07794, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
123.0651	72
150.0779	999

NAME: 4-Aminobenzoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.05548
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(c1)ccc(c1)C(O)=O
INCHI: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIKEY: InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100063; CAS 150-13-0; CHEMSPIDER 953; KAPPAVIEW KPC00865; KEGG C00568; KNAPSACK C00001401; PUBCHEM CID;
Comment: PrecursorMz=138.05548, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
77.0404	406
94.067	407
138.0555	999

NAME: AMP; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 348.07088
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N
COLLISIONENERGY: 
FORMULA: C10H14N5O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100064; CAS 61-19-8; CHEMSPIDER 5858; KEGG C00020; KNAPSACK C00019347; PUBCHEM CID;
Comment: PrecursorMz=348.07088, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
136.0636	204
348.0709	999

NAME: AMP; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 348.07088
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N
COLLISIONENERGY: 30
FORMULA: C10H14N5O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100065; CAS 61-19-8; CHEMSPIDER 5858; KEGG C00020; KNAPSACK C00019347; PUBCHEM CID;
Comment: PrecursorMz=348.07088, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
136.065	837
348.0709	999

NAME: Agmatine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 131.12964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCNC(N)=N
INCHI: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIKEY: InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H14N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100066; CAS 306-60-5; CHEMSPIDER 194; KEGG C00179; KNAPSACK C00001400; PUBCHEM CID;
Comment: PrecursorMz=131.12964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
72.0798	34
131.1256	999

NAME: D-Glucosamine-6-phosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 260.0535
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O[C@@H](O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
INCHI: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
INCHIKEY: InChIKey=XHMJOUIAFHJHBW-UKFBFLRUSA-N
COLLISIONENERGY: 
FORMULA: C6H14NO8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100067; CAS 3616-42-0; CHEMSPIDER 388356; KEGG C00352; KNAPSACK C00019580; PUBCHEM CID;
Comment: PrecursorMz=260.0535, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
126.0558	120
260.0535	999

NAME: D-Glucosamine-6-phosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 260.0535
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O[C@@H](O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
INCHI: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
INCHIKEY: InChIKey=XHMJOUIAFHJHBW-UKFBFLRUSA-N
COLLISIONENERGY: 30
FORMULA: C6H14NO8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100068; CAS 3616-42-0; CHEMSPIDER 388356; KEGG C00352; KNAPSACK C00019580; PUBCHEM CID;
Comment: PrecursorMz=260.0535, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
84.0472	253
98.066	104
108.0511	168
126.0603	736
144.0716	365
206.0274	308
224.0401	175
242.0579	100
259.9533	129
260.0535	999

NAME: Harmaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 215.11841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1
INCHI: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
INCHIKEY: InChIKey=QJOZJXNKVMFAET-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C13H14N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100069; CAS 304-21-2; CHEMSPIDER 4444444; KEGG C06536; KNAPSACK C00001735; PUBCHEM CID;
Comment: PrecursorMz=215.11841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
215.1002	999
215.4698	31

NAME: Harmaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 215.11841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1
INCHI: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
INCHIKEY: InChIKey=QJOZJXNKVMFAET-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H14N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100070; CAS 304-21-2; CHEMSPIDER 4444444; KEGG C06536; KNAPSACK C00001735; PUBCHEM CID;
Comment: PrecursorMz=215.11841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
200.091	60
215.111	999

NAME: Histamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 112.08744
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCc(c1)ncn1
INCHI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
INCHIKEY: InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H9N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100071; CAS 51-45-6; CHEMSPIDER 753; KAPPAVIEW KPC00594; KEGG C00388; KNAPSACK C00001414; PUBCHEM CID;
Comment: PrecursorMz=112.08744, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
95.0597	43
112.0269	36
112.0874	999

NAME: L-Carnosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 227.11439
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 
FORMULA: C9H14N4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100072; CAS 305-84-0; CHEMSPIDER 388363; KEGG C00386; PUBCHEM CID;
Comment: PrecursorMz=227.11439, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
156.0782	71
227.1144	999

NAME: L-Carnosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 227.11439
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 30
FORMULA: C9H14N4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100073; CAS 305-84-0; CHEMSPIDER 388363; KEGG C00386; PUBCHEM CID;
Comment: PrecursorMz=227.11439, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
110.0739	254
156.0802	435
210.0928	95
227.1144	999

NAME: Leupeptin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 427.30324
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)NCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
INCHI: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16+,17+/m1/s1
INCHIKEY: InChIKey=GDBQQVLCIARPGH-IKGGRYGDSA-N
COLLISIONENERGY: 
FORMULA: C20H38N6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100074; CAS 55123-66-5; CHEMSPIDER 388620; KEGG C01591; PUBCHEM CID;
Comment: PrecursorMz=427.30324, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
409.297	121
427.3033	999

NAME: Leupeptin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 427.30324
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)NCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
INCHI: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16+,17+/m1/s1
INCHIKEY: InChIKey=GDBQQVLCIARPGH-IKGGRYGDSA-N
COLLISIONENERGY: 30
FORMULA: C20H38N6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100075; CAS 55123-66-5; CHEMSPIDER 388620; KEGG C01591; PUBCHEM CID;
Comment: PrecursorMz=427.30324, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
409.2974	433
427.3033	999

NAME: S-Adenosyl-L-methionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 399.14503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 
FORMULA: C15H22N6O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100076; CAS 29908-03-0; CHEMSPIDER 31982; KEGG C00019; KNAPSACK C00007347; PUBCHEM CID;
Comment: PrecursorMz=399.14503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
250.0971	139
398.6728	65
398.843	53
398.9208	60
399.0087	106
399.0478	102
399.1472	999
400.1519	68

NAME: (-)-Nicotine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 163.12349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CN(C2)C(CC2)c(c1)cncc1
INCHI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIKEY: InChIKey=SNICXCGAKADSCV-JTQLQIEISA-N
COLLISIONENERGY: 
FORMULA: C10H14N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100077; CAS 54-11-5; CHEMSPIDER 80863; KEGG C00745; KNAPSACK C00002057; PUBCHEM CID;
Comment: PrecursorMz=163.12349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
80.0522	110
84.0835	195
106.0683	363
117.0606	738
120.0846	170
130.0683	999
132.0837	764
163.1235	853

NAME: 1-Methylhistamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 126.10309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCc(n1)cn(C)c1
INCHI: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
INCHIKEY: InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H11N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100078; CAS 501-75-7; CHEMSPIDER 3488; KEGG C05127; PUBCHEM CID;
Comment: PrecursorMz=126.10309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
109.0761	49
126.1031	999

NAME: Ciliatine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 126.03198
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCP(O)(O)=O
INCHI: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
INCHIKEY: InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C2H8NO3P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100079; CAS 2041-14-7; CHEMSPIDER 332; KEGG C03557; PUBCHEM CID;
Comment: PrecursorMz=126.03198, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
84.9604	104
125.9838	280
126.032	999

NAME: 2'-Deoxyadenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 252.10963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIKEY: InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
COLLISIONENERGY: 
FORMULA: C10H13N5O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100080; CAS 958-09-8; CHEMSPIDER 13135; KEGG C00559; KNAPSACK C00019281; PUBCHEM CID;
Comment: PrecursorMz=252.10963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
136.0631	391
252.1096	999

NAME: 2'-Deoxyadenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 252.10963
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIKEY: InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
COLLISIONENERGY: 30
FORMULA: C10H13N5O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100081; CAS 958-09-8; CHEMSPIDER 13135; KEGG C00559; KNAPSACK C00019281; PUBCHEM CID;
Comment: PrecursorMz=252.10963, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
117.0574	159
136.0651	999
252.1096	489

NAME: 2'-Deoxyadenosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 332.07597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O[C@@H](C1)[C@@H](COP(O)(O)=O)O[C@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
INCHIKEY: InChIKey=KHWCHTKSEGGWEX-RRKCRQDMSA-N
COLLISIONENERGY: 
FORMULA: C10H14N5O6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100083; CAS 653-63-4; CHEMSPIDER 12079; KEGG C00360; PUBCHEM CID;
Comment: PrecursorMz=332.07597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
136.0633	269
332.076	999

NAME: 2'-Deoxyadenosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 332.07597
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O[C@@H](C1)[C@@H](COP(O)(O)=O)O[C@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
INCHIKEY: InChIKey=KHWCHTKSEGGWEX-RRKCRQDMSA-N
COLLISIONENERGY: 30
FORMULA: C10H14N5O6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100084; CAS 653-63-4; CHEMSPIDER 12079; KEGG C00360; PUBCHEM CID;
Comment: PrecursorMz=332.07597, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
81.0357	203
136.0653	999
332.076	778

NAME: 2'-Deoxycytidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 228.0984
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIKEY: InChIKey=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
COLLISIONENERGY: 
FORMULA: C9H13N3O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100085; CAS 951-77-9; CHEMSPIDER 13117; KAPPAVIEW KPC00442; KEGG C00881; PUBCHEM CID;
Comment: PrecursorMz=228.0984, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
112.0513	699
228.0984	999

NAME: 2'-Deoxycytidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 228.0984
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIKEY: InChIKey=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
COLLISIONENERGY: 30
FORMULA: C9H13N3O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100086; CAS 951-77-9; CHEMSPIDER 13117; KAPPAVIEW KPC00442; KEGG C00881; PUBCHEM CID;
Comment: PrecursorMz=228.0984, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
112.0536	999
117.0582	258
228.0984	504

NAME: 2'-Deoxycytidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 388.03107
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@@H](C1)O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)1
INCHI: InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
INCHIKEY: InChIKey=FTDHDKPUHBLBTL-SHYZEUOFSA-N
COLLISIONENERGY: 
FORMULA: C9H15N3O10P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100087; CAS 800-73-7; CHEMSPIDER 132961; KEGG C00705; PUBCHEM CID;
Comment: PrecursorMz=388.03107, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
105.0895	576
106.0929	77
121.0863	76
387.2481	999
388.2513	492

NAME: 2'-Deoxycytidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 388.03107
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@@H](C1)O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)1
INCHI: InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
INCHIKEY: InChIKey=FTDHDKPUHBLBTL-SHYZEUOFSA-N
COLLISIONENERGY: 30
FORMULA: C9H15N3O10P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100088; CAS 800-73-7; CHEMSPIDER 132961; KEGG C00705; PUBCHEM CID;
Comment: PrecursorMz=388.03107, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
105.0778	999
106.0825	149
121.073	146
387.1988	373
388.2008	198

NAME: 2'-Deoxyinosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 333.05998
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C1)C(COP(O)(O)=O)OC1n(c3)c(N2)c(n3)C(=O)N=C2
INCHI: InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
INCHIKEY: InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-N
COLLISIONENERGY: 
FORMULA: C10H13N4O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100089; CAS 3393-18-8; CHEMSPIDER 82650; KEGG C06196; PUBCHEM CID;
Comment: PrecursorMz=333.05998, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
81.0343	88
137.0466	772
217.072	134
332.8524	66
333.06	999

NAME: 2'-Deoxyinosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 333.05998
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C1)C(COP(O)(O)=O)OC1n(c3)c(N2)c(n3)C(=O)N=C2
INCHI: InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
INCHIKEY: InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-N
COLLISIONENERGY: 30
FORMULA: C10H13N4O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100090; CAS 3393-18-8; CHEMSPIDER 82650; KEGG C06196; PUBCHEM CID;
Comment: PrecursorMz=333.05998, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
81.0379	235
137.0496	999
217.081	101
333.06	261

NAME: DOPA; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 198.0766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIKEY: InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N
COLLISIONENERGY: 
FORMULA: C9H11NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100091; CAS 59-92-7; CHEMSPIDER 5824; KEGG C00355; KNAPSACK C00001357; PUBCHEM CID;
Comment: PrecursorMz=198.0766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
152.0717	104
181.0496	61
198.0766	999

NAME: DOPA; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 198.0766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C([H])(N)Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIKEY: InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N
COLLISIONENERGY: 30
FORMULA: C9H11NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100092; CAS 59-92-7; CHEMSPIDER 5824; KEGG C00355; KNAPSACK C00001357; PUBCHEM CID;
Comment: PrecursorMz=198.0766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 7
107.0549	105
139.0439	240
152.0725	592
181.0503	118
197.9391	116
197.9795	93
198.0766	999

NAME: Sinapic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 225.07627
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(O)c(OC)cc(C=CC(O)=O)1
INCHI: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIKEY: InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N
COLLISIONENERGY: 
FORMULA: C11H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100093; CAS 530-59-6; CHEMSPIDER 553361; KAPPAVIEW KPC00975; KEGG C00482; KNAPSACK C00002776; PUBCHEM CID;
Comment: PrecursorMz=225.07627, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
91.0603	274
119.0575	210
147.0534	169
175.0498	253
193.0111	471
207.0767	355
208.0458	206
209.0432	999
225.0763	187

NAME: 3'-Dephosphocoenzyme A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 688.15667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
INCHIKEY: InChIKey=KDTSHFARGAKYJN-IBOSZNHHSA-N
COLLISIONENERGY: 
FORMULA: C21H35N7O13P2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100094; CAS 3633-59-8; CHEMSPIDER 388463; KEGG C00882; KNAPSACK C00007257; PUBCHEM CID;
Comment: PrecursorMz=688.15667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
261.1315	80
688.1567	999

NAME: 3'-Dephosphocoenzyme A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 688.15667
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
INCHIKEY: InChIKey=KDTSHFARGAKYJN-IBOSZNHHSA-N
COLLISIONENERGY: 30
FORMULA: C21H35N7O13P2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100095; CAS 3633-59-8; CHEMSPIDER 388463; KEGG C00882; KNAPSACK C00007257; PUBCHEM CID;
Comment: PrecursorMz=688.15667, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
261.1269	201
687.8365	90
687.9192	129
687.9815	152
688.1567	999

NAME: 3-Hydroxy-DL-kynurenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 225.0875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1
INCHI: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
INCHIKEY: InChIKey=VCKPUUFAIGNJHC-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C10H12N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100096; CAS 2147-61-7; CHEMSPIDER 87; KEGG C02794; KNAPSACK C00007443; PUBCHEM CID;
Comment: PrecursorMz=225.0875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
208.0697	116
224.0759	133
225.0875	999

NAME: 3-Hydroxy-DL-kynurenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 225.0875
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1
INCHI: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
INCHIKEY: InChIKey=VCKPUUFAIGNJHC-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H12N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100097; CAS 2147-61-7; CHEMSPIDER 87; KEGG C02794; KNAPSACK C00007443; PUBCHEM CID;
Comment: PrecursorMz=225.0875, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 11
110.0706	129
136.047	91
152.0892	201
208.0777	261
208.9568	145
209.0499	667
224.7446	93
224.9298	91
224.9783	148
224.9984	107
225.0875	999

NAME: Acetylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.11807
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OCC[N+1](C)(C)C
INCHI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIKEY: InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H16NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100098; CAS 51-84-3; CHEMSPIDER 182; KEGG C01996; PUBCHEM CID;
Comment: PrecursorMz=146.11807, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
87.0457	105
145.9591	11
146.1181	999

NAME: Acetylcholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.11807
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OCC[N+1](C)(C)C
INCHI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIKEY: InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H16NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100099; CAS 51-84-3; CHEMSPIDER 182; KEGG C01996; PUBCHEM CID;
Comment: PrecursorMz=146.11807, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
87.0442	999
146.0648	60
146.1181	906

NAME: 3',5'-Cyclic AMP; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 330.06032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 
FORMULA: C10H12N5O6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100100; CAS 60-92-4; CHEMSPIDER 5851; KAPPAVIEW KPC00415; KEGG C00575; KNAPSACK C00001497; PUBCHEM CID;
Comment: PrecursorMz=330.06032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
136.0632	95
329.8911	26
330.0603	999

NAME: 3',5'-Cyclic AMP; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 330.06032
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N
COLLISIONENERGY: 30
FORMULA: C10H12N5O6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100101; CAS 60-92-4; CHEMSPIDER 5851; KAPPAVIEW KPC00415; KEGG C00575; KNAPSACK C00001497; PUBCHEM CID;
Comment: PrecursorMz=330.06032, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
136.0648	333
329.8857	55
329.9749	92
330.0603	999

NAME: Adenosine 5'-diphospho-glucose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 590.09004
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3
INCHI: InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1
INCHIKEY: InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-N
COLLISIONENERGY: 
FORMULA: C16H25N5O15P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100102; CAS 2140-58-1; CHEMSPIDER 15642; KEGG C00498; PUBCHEM CID;
Comment: PrecursorMz=590.09004, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
428.0426	321
590.09	999

NAME: Adenosine 5'-diphospho-glucose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 590.09004
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3
INCHI: InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1
INCHIKEY: InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-N
COLLISIONENERGY: 30
FORMULA: C16H25N5O15P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100103; CAS 2140-58-1; CHEMSPIDER 15642; KEGG C00498; PUBCHEM CID;
Comment: PrecursorMz=590.09004, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
428.0386	999
590.09	475
590.1827	126

NAME: Allantoin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 159.05179
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)N[C@H](N1)C(=O)NC(=O)1
INCHI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1
INCHIKEY: InChIKey=POJWUDADGALRAB-PVQJCKRUSA-N
COLLISIONENERGY: 30
FORMULA: C4H6N4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100104; CAS 97-59-6; CHEMSPIDER 199; KAPPAVIEW KPC00299; KEGG C01551; KNAPSACK C00007468; PUBCHEM CID;
Comment: PrecursorMz=159.05179, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
116.0457	103
158.9885	113
159.0518	999

NAME: Amantadine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 152.14389
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C3)(C1)CC(C2)CC(CC23)1
INCHI: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIKEY: InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H17N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100105; CAS 768-94-5; CHEMSPIDER 2045; KEGG C06818; PUBCHEM CID;
Comment: PrecursorMz=152.14389, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
135.1194	141
152.1439	999

NAME: Amantadine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 152.14389
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C3)(C1)CC(C2)CC(CC23)1
INCHI: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIKEY: InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H17N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100106; CAS 768-94-5; CHEMSPIDER 2045; KEGG C06818; PUBCHEM CID;
Comment: PrecursorMz=152.14389, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
135.1189	895
152.1095	57
152.1439	999

NAME: Aniline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 94.06565
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(c1)cccc1
INCHI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIKEY: InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H7N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100107; CAS 62-53-3; CHEMSPIDER 5889; KEGG C00292; PUBCHEM CID;
Comment: PrecursorMz=94.06565, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
94.0349	21
94.0657	999

NAME: Aniline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 94.06565
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Nc(c1)cccc1
INCHI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIKEY: InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H7N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100108; CAS 62-53-3; CHEMSPIDER 5889; KEGG C00292; PUBCHEM CID;
Comment: PrecursorMz=94.06565, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
77.0347	316
78.4789	86
94.0657	999

NAME: Benzamidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 121.07654
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)c(c1)cccc1
INCHI: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
INCHIKEY: InChIKey=PXXJHWLDUBFPOL-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H8N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100109; CAS 618-39-3; CHEMSPIDER 2242; KEGG C01784; PUBCHEM CID;
Comment: PrecursorMz=121.07654, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
104.0497	21
121.0172	17
121.0765	999

NAME: Caffeic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.05006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=Cc(c1)cc(O)c(O)c1
INCHI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
INCHIKEY: InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N
COLLISIONENERGY: 
FORMULA: C9H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100110; CAS 501-16-6; CHEMSPIDER 600426; KEGG C01197; KNAPSACK C00000615; PUBCHEM CID;
Comment: PrecursorMz=181.05006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 14
63.0247	27
77.0375	68
79.0543	49
89.0388	509
98.9604	25
99.5108	52
107.0505	52
117.0333	351
133.0493	24
134.0342	25
135.0441	394
145.0278	354
163.0381	999
181.0501	43

NAME: Creatine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.07727
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CN(C)C(N)=N
INCHI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIKEY: InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100111; CAS 57-00-1; CHEMSPIDER 566; KEGG C00300; PUBCHEM CID;
Comment: PrecursorMz=132.07727, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
111.0201	43
132.0773	999

NAME: Creatinine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 114.06671
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C1)NC(=N)N(C)1
INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIKEY: InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H7N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100112; CAS 60-27-5; CHEMSPIDER 568; KEGG C00791; PUBCHEM CID;
Comment: PrecursorMz=114.06671, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
114.0062	18
114.0667	999

NAME: L(+)-Cystathionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 223.07522
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O
INCHI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
INCHIKEY: InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N
COLLISIONENERGY: 
FORMULA: C7H14N2O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100113; CAS 535-34-2; CHEMSPIDER 811; KAPPAVIEW KPC00418; KEGG C00542; KNAPSACK C00007498; PUBCHEM CID;
Comment: PrecursorMz=223.07522, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
134.0343	42
207.0422	130
222.9829	30
223.0752	999

NAME: L(+)-Cystathionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 223.07522
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O
INCHI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
INCHIKEY: InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N
COLLISIONENERGY: 30
FORMULA: C7H14N2O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100114; CAS 535-34-2; CHEMSPIDER 811; KAPPAVIEW KPC00418; KEGG C00542; KNAPSACK C00007498; PUBCHEM CID;
Comment: PrecursorMz=223.07522, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
88.0295	61
134.036	216
191.0155	55
207.0452	819
223.0752	999

NAME: Cytidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 244.09332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N
COLLISIONENERGY: 
FORMULA: C9H13N3O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100115; CAS 65-46-3; CHEMSPIDER 5940; KAPPAVIEW KPC00419; KEGG C00475; PUBCHEM CID;
Comment: PrecursorMz=244.09332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
112.052	614
244.019	36
244.0933	999

NAME: Cytidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 244.09332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N
COLLISIONENERGY: 30
FORMULA: C9H13N3O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100116; CAS 65-46-3; CHEMSPIDER 5940; KAPPAVIEW KPC00419; KEGG C00475; PUBCHEM CID;
Comment: PrecursorMz=244.09332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
112.0539	999
133.0548	49
244.0047	47
244.0933	337

NAME: Cytidine-3',5'-cyclicmonophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 306.04909
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=3)=NC(=O)N(C3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=WCPTXJJVVDAEMW-XVFCMESISA-N
COLLISIONENERGY: 
FORMULA: C9H12N3O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100117; CAS 3616-08-8; CHEMSPIDER 18153; KEGG C00941; PUBCHEM CID;
Comment: PrecursorMz=306.04909, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
112.0515	281
306.0491	999

NAME: Cytidine-3',5'-cyclicmonophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 306.04909
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=3)=NC(=O)N(C3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=WCPTXJJVVDAEMW-XVFCMESISA-N
COLLISIONENERGY: 30
FORMULA: C9H12N3O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100118; CAS 3616-08-8; CHEMSPIDER 18153; KEGG C00941; PUBCHEM CID;
Comment: PrecursorMz=306.04909, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
112.0532	999
305.9271	65
306.0491	602

NAME: CDP; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 404.02598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
INCHI: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N
COLLISIONENERGY: 
FORMULA: C9H15N3O11P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100119; CAS 63-38-7; CHEMSPIDER 5902; KEGG C00112; PUBCHEM CID;
Comment: PrecursorMz=404.02598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
105.0615	101
387.1482	436
404.1728	999

NAME: CDP; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 404.02598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
INCHI: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N
COLLISIONENERGY: 30
FORMULA: C9H15N3O11P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100120; CAS 63-38-7; CHEMSPIDER 5902; KEGG C00112; PUBCHEM CID;
Comment: PrecursorMz=404.02598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 9
105.0758	709
121.0703	332
129.0576	114
147.0723	128
267.1382	410
387.1947	999
404.026	92
404.2043	688
404.2288	682

NAME: Cytidine 5'-diphosphocholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 489.11513
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)C(O1)C(O)C(O)C(COP(O)(=O)OP([O-1])(=O)OCC[N+1](C)(C)C)1
INCHI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIKEY: InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-N
COLLISIONENERGY: 
FORMULA: C14H26N4O11P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100121; CAS 987-78-0; CHEMSPIDER 13207; KAPPAVIEW KPC00373; KEGG C00307; KNAPSACK C00007231; PUBCHEM CID;
Comment: PrecursorMz=489.11513, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
264.0453	47
489.1151	999

NAME: Cytidine 5'-diphosphocholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 489.11513
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)C(O1)C(O)C(O)C(COP(O)(=O)OP([O-1])(=O)OCC[N+1](C)(C)C)1
INCHI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIKEY: InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-N
COLLISIONENERGY: 30
FORMULA: C14H26N4O11P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100122; CAS 987-78-0; CHEMSPIDER 13207; KAPPAVIEW KPC00373; KEGG C00307; KNAPSACK C00007231; PUBCHEM CID;
Comment: PrecursorMz=489.11513, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
264.0467	104
360.0662	96
378.077	116
489.1151	999

NAME: Cytidine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.05965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=IERHLVCPSMICTF-XVFCMESISA-N
COLLISIONENERGY: 
FORMULA: C9H14N3O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100123; CAS 63-37-6; CHEMSPIDER 5901; KEGG C00055; PUBCHEM CID;
Comment: PrecursorMz=324.05965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
112.0519	506
324.0597	999

NAME: Cytidine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.05965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=IERHLVCPSMICTF-XVFCMESISA-N
COLLISIONENERGY: 30
FORMULA: C9H14N3O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100124; CAS 63-37-6; CHEMSPIDER 5901; KEGG C00055; PUBCHEM CID;
Comment: PrecursorMz=324.05965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
112.0529	999
324.0597	332

NAME: D-(+)-Glucosamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.08717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(N)C(O)1
INCHI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIKEY: InChIKey=MSWZFWKMSRAUBD-QZABAPFNSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100125; CAS 3416-24-8; CHEMSPIDER 388352; KEGG C00329; KNAPSACK C00001121; PUBCHEM CID;
Comment: PrecursorMz=180.08717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
162.0775	147
180.0872	999

NAME: D-(+)-Glucosamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.08717
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(N)C(O)1
INCHI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIKEY: InChIKey=MSWZFWKMSRAUBD-QZABAPFNSA-N
COLLISIONENERGY: 30
FORMULA: C6H13NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100126; CAS 3416-24-8; CHEMSPIDER 388352; KEGG C00329; KNAPSACK C00001121; PUBCHEM CID;
Comment: PrecursorMz=180.08717, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
72.0467	163
162.08	160
179.9997	92
180.0333	100
180.0872	999

NAME: D-(+)-Trehalose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 343.12401
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2
INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIKEY: InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N
COLLISIONENERGY: 
FORMULA: C12H22O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100127; CAS 99-20-7; CHEMSPIDER 7149; KEGG C01083; KNAPSACK C00001152; PUBCHEM CID;
Comment: PrecursorMz=343.12401, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
163.0857	172
297.041	295
325.1602	123
342.9413	124
343.0549	999
343.124	333
343.1771	280
343.6185	101

NAME: DL-alpha,epsilon-Diaminopimelic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 191.10315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)CCCC(N)C(O)=O
INCHI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIKEY: InChIKey=GMKMEZVLHJARHF-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C7H14N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100128; CAS 583-93-7; CHEMSPIDER 842; KEGG C00666; KNAPSACK C00007595(meso);C00007596(LL); PUBCHEM CID;
Comment: PrecursorMz=191.10315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
128.0706	86
191.1031	999

NAME: DL-alpha,epsilon-Diaminopimelic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 191.10315
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)CCCC(N)C(O)=O
INCHI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIKEY: InChIKey=GMKMEZVLHJARHF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C7H14N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100129; CAS 583-93-7; CHEMSPIDER 842; KEGG C00666; KNAPSACK C00007595(meso);C00007596(LL); PUBCHEM CID;
Comment: PrecursorMz=191.10315, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
82.0671	132
128.0731	530
191.1031	999

NAME: D-Carnitine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.11299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C[C@H](O)C[N+1](C)(C)C
INCHI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
INCHIKEY: InChIKey=PHIQHXFUZVPYII-LURJTMIESA-N
COLLISIONENERGY: 
FORMULA: C7H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100130; CAS 541-14-0; CHEMSPIDER 2006614; KEGG C15025; PUBCHEM CID;
Comment: PrecursorMz=162.11299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
103.0409	17
162.113	999

NAME: D-Carnitine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.11299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C[C@H](O)C[N+1](C)(C)C
INCHI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
INCHIKEY: InChIKey=PHIQHXFUZVPYII-LURJTMIESA-N
COLLISIONENERGY: 30
FORMULA: C7H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100131; CAS 541-14-0; CHEMSPIDER 2006614; KEGG C15025; PUBCHEM CID;
Comment: PrecursorMz=162.11299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
103.0389	87
162.0686	50
162.113	999

NAME: Diethanolamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 106.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCCNCCO
INCHI: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIKEY: InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100132; CAS 111-42-2; CHEMSPIDER 10606053; KEGG C06772; PUBCHEM CID;
Comment: PrecursorMz=106.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
88.0778	24
106.0293	16
106.0868	999

NAME: DL-threo-beta-Methylaspartic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 148.06096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C)C(N)C(O)=O
INCHI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=LXRUAYBIUSUULX-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C5H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100133; CAS 6667-60-3; CHEMSPIDER 829; KEGG C03618; PUBCHEM CID;
Comment: PrecursorMz=148.06096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
102.0549	60
148.061	999

NAME: L-Glutathione (oxidized form); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 613.15976
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIKEY: InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N
COLLISIONENERGY: 
FORMULA: C20H32N6O12S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100134; CAS 27025-41-8; CHEMSPIDER 58835; KAPPAVIEW KPC00857; KEGG C00127; PUBCHEM CID;
Comment: PrecursorMz=613.15976, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
484.1439	25
612.8718	23
613.1598	999

NAME: L-Glutathione (oxidized form); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 613.15976
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIKEY: InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N
COLLISIONENERGY: 30
FORMULA: C20H32N6O12S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100135; CAS 27025-41-8; CHEMSPIDER 58835; KAPPAVIEW KPC00857; KEGG C00127; PUBCHEM CID;
Comment: PrecursorMz=613.15976, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
484.1136	72
612.8618	51
612.9628	72
613.1598	999

NAME: Gly-Gly; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 133.06129
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCC(=O)NCC(O)=O
INCHI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIKEY: InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H8N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100136; CAS 556-50-3; CHEMSPIDER 10690; KEGG C02037; PUBCHEM CID;
Comment: PrecursorMz=133.06129, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
112.0165	90
133.0613	999

NAME: Glycyrrhizin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 823.41157
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C)(C7)CC(C(C)(C7)1)(C(=C6)C(C)(C(C5([H])C6=O)(CCC([H])(C25C)C(C)(C)C(OC(O3)C(OC(O4)C(O)C(C(C4C(O)=O)O)O)C(C(C3C(O)=O)O)O)CC2)C)CC1)[H]
INCHI: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIKEY: InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-N
COLLISIONENERGY: 
FORMULA: C42H62O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100137; CAS 1405-86-3; CHEMSPIDER 14263; KEGG C02284; KNAPSACK C00003522; PUBCHEM CID;
Comment: PrecursorMz=823.41157, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
453.3358	999
471.3468	73
647.3796	131
823.4116	111

NAME: Guanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 152.05721
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(N1)=Nc(n2)c(nc2)C(=O)1
INCHI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIKEY: InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H5N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100138; CAS 73-40-5; CHEMSPIDER 744; KAPPAVIEW KPC00588; KEGG C00242; KNAPSACK C00001501; PUBCHEM CID;
Comment: PrecursorMz=152.05721, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
111.0206	120
131.5321	107
152.0572	999

NAME: Guanosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 284.09946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC(N)2
INCHI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N
COLLISIONENERGY: 
FORMULA: C10H13N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100139; CAS 118-00-3; CHEMSPIDER 6544; KAPPAVIEW KPC00589; KEGG C00387; KNAPSACK C00019679; PUBCHEM CID;
Comment: PrecursorMz=284.09946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
152.0585	646
283.9827	33
284.0995	999

NAME: Guanosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 284.09946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC(N)2
INCHI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N
COLLISIONENERGY: 30
FORMULA: C10H13N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100140; CAS 118-00-3; CHEMSPIDER 6544; KAPPAVIEW KPC00589; KEGG C00387; KNAPSACK C00019679; PUBCHEM CID;
Comment: PrecursorMz=284.09946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
152.0615	999
283.9937	34
284.0132	34
284.0995	319

NAME: Guanosine-3',5'-cyclic monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 346.05523
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(N4)=Nc(c3C(=O)4)n(cn3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
INCHI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=ZOOGRGPOEVQQDX-UUOKFMHZSA-N
COLLISIONENERGY: 
FORMULA: C10H12N5O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100141; CAS 7665-99-8; CHEMSPIDER 22734; KEGG C00942; KNAPSACK C00019673; PUBCHEM CID;
Comment: PrecursorMz=346.05523, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
135.032	263
152.0582	999
346.0552	169

NAME: Guanosine 5'-diphosphate-D-mannose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 606.08495
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(N=3)c(n4)C(=O)NC(N)3
INCHI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
INCHIKEY: InChIKey=MVMSCBBUIHUTGJ-GDJBGNAASA-N
COLLISIONENERGY: 
FORMULA: C16H25N5O16P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100142; CAS 3123-67-9; CHEMSPIDER 17372; KEGG C00096; KNAPSACK C00007246; PUBCHEM CID;
Comment: PrecursorMz=606.08495, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
444.0331	235
606.085	999

NAME: Guanosine 5'-diphosphoglucose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 606.08495
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(N=3)c(n4)C(=O)NC(N)3
INCHI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1
INCHIKEY: InChIKey=MVMSCBBUIHUTGJ-LRJDVEEWSA-N
COLLISIONENERGY: 
FORMULA: C16H25N5O16P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100143; CAS 5750-57-2; CHEMSPIDER 388364; KEGG C00394; PUBCHEM CID;
Comment: PrecursorMz=606.08495, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
444.0401	229
605.8243	67
605.911	63
606.085	999

NAME: Guanosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 364.0658
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(N3)=Nc(c2C(=O)3)n(cn2)C(O1)C(O)C(O)C(COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N
COLLISIONENERGY: 
FORMULA: C10H14N5O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100144; CAS 85-32-5; CHEMSPIDER 6545; KAPPAVIEW KPC00585; KEGG C00144; KNAPSACK C00019635; PUBCHEM CID;
Comment: PrecursorMz=364.0658, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
152.0567	468
364.0658	999

NAME: Guanosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 364.0658
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(N3)=Nc(c2C(=O)3)n(cn2)C(O1)C(O)C(O)C(COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N
COLLISIONENERGY: 30
FORMULA: C10H14N5O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100145; CAS 85-32-5; CHEMSPIDER 6545; KAPPAVIEW KPC00585; KEGG C00144; KNAPSACK C00019635; PUBCHEM CID;
Comment: PrecursorMz=364.0658, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
152.063	999
364.0658	479

NAME: Hypotaurine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 110.02755
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCS(O)=O
INCHI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIKEY: InChIKey=VVIUBCNYACGLLV-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C2H7NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100146; CAS 300-84-5; CHEMSPIDER 96959; KEGG C00519; PUBCHEM CID;
Comment: PrecursorMz=110.02755, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
92.0174	28
110.0275	999

NAME: Indole-3-acetaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 160.07621
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=CCc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
INCHIKEY: InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100147; CAS 2591-98-2; KEGG C00637; KNAPSACK C00000109; PUBCHEM CID;
Comment: PrecursorMz=160.07621, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
91.0553	96
115.0556	62
117.0578	287
118.0657	999
130.0648	436
131.0719	94
132.0823	285
144.0475	48
145.0511	50
160.0762	446

NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100148; CAS 87-51-4; CHEMSPIDER 780; KAPPAVIEW KPC00325; KEGG C00954; KNAPSACK C00000100; PUBCHEM CID;
Comment: PrecursorMz=176.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
130.0654	140
176.0318	32
176.0711	999

NAME: Indoleacetic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIKEY: InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100149; CAS 87-51-4; CHEMSPIDER 780; KAPPAVIEW KPC00325; KEGG C00954; KNAPSACK C00000100; PUBCHEM CID;
Comment: PrecursorMz=176.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
130.0685	999
176.0711	904

NAME: Inosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 269.08857
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
INCHI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N
COLLISIONENERGY: 
FORMULA: C10H12N4O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100150; CAS 58-63-9; CHEMSPIDER 5799; KAPPAVIEW KPC00630; KEGG C00294; KNAPSACK C00019692; PUBCHEM CID;
Comment: PrecursorMz=269.08857, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
110.0362	55
137.0473	999

NAME: Inosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 269.08857
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
INCHI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N
COLLISIONENERGY: 30
FORMULA: C10H12N4O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100151; CAS 58-63-9; CHEMSPIDER 5799; KAPPAVIEW KPC00630; KEGG C00294; KNAPSACK C00019692; PUBCHEM CID;
Comment: PrecursorMz=269.08857, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
94.0411	85
110.0359	182
119.0363	148
137.0474	999

NAME: Inosine-5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 349.0549
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(N3)c(n2)c(N=C3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N
COLLISIONENERGY: 
FORMULA: C10H13N4O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100152; CAS 131-99-7; CHEMSPIDER 8264; KAPPAVIEW KPC00613; KEGG C00130; KNAPSACK C00007224; PUBCHEM CID;
Comment: PrecursorMz=349.0549, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
94.042	24
97.029	115
110.0353	43
119.0362	33
137.0468	999
349.0549	11

NAME: Isobutyryl coenzyme A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 838.16487
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(NCCSC(=O)C(C)C)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2
INCHI: InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
INCHIKEY: InChIKey=AEWHYWSPVRZHCT-NDZSKPAWSA-N
COLLISIONENERGY: 
FORMULA: C25H42N7O17P3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100153; CAS 15621-60-0; CHEMSPIDER 388410; KEGG C00630; PUBCHEM CID;
Comment: PrecursorMz=838.16487, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
99.511	118
136.059	287
159.0608	94
229.1004	172
331.1647	999
428.031	220
838.1649	722

NAME: Isobutyryl coenzyme A; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 838.16487
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(NCCSC(=O)C(C)C)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2
INCHI: InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
INCHIKEY: InChIKey=AEWHYWSPVRZHCT-NDZSKPAWSA-N
COLLISIONENERGY: 30
FORMULA: C25H42N7O17P3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100154; CAS 15621-60-0; CHEMSPIDER 388410; KEGG C00630; PUBCHEM CID;
Comment: PrecursorMz=838.16487, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 14
105.0771	28
136.0718	109
159.0689	22
229.1188	152
261.1516	29
312.0765	40
323.1171	20
331.1919	999
393.2154	40
417.1769	43
428.0737	194
451.144	23
451.2027	27
838.3192	23

NAME: Isonicotinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 124.03983
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)ccnc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=TWBYWOBDOCUKOW-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100155; CAS 55-22-1; CHEMSPIDER 5709; KEGG C07446; PUBCHEM CID;
Comment: PrecursorMz=124.03983, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
80.0519	254
96.0469	214
124.0398	999

NAME: Isonicotinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 124.03983
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)ccnc1
INCHI: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIKEY: InChIKey=TWBYWOBDOCUKOW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H5NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100156; CAS 55-22-1; CHEMSPIDER 5709; KEGG C07446; PUBCHEM CID;
Comment: PrecursorMz=124.03983, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
78.035	240
79.0419	416
80.0498	999
96.0452	590
124.0398	447

NAME: L-(+)-Arginine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.11947
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C6H14N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100157; CAS 74-79-3; CHEMSPIDER 6082; KAPPAVIEW KPC00670; KEGG C00062; KNAPSACK C00001340; PUBCHEM CID;
Comment: PrecursorMz=175.11947, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
70.066	999
116.0717	354
130.0993	163
158.0939	126
175.1195	611

NAME: L-(+)-Arginine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.11947
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 30
FORMULA: C6H14N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100158; CAS 74-79-3; CHEMSPIDER 6082; KAPPAVIEW KPC00670; KEGG C00062; KNAPSACK C00001340; PUBCHEM CID;
Comment: PrecursorMz=175.11947, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
70.066	999
116.0717	354
130.0993	163
158.0939	126
175.1195	611

NAME: L-Carnitine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.11299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C[C@H](O)C[N+1](C)(C)C
INCHI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIKEY: InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N
COLLISIONENERGY: 
FORMULA: C7H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100159; CAS 541-15-1; CHEMSPIDER 10455; KEGG C00318; PUBCHEM CID;
Comment: PrecursorMz=162.11299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
60.0828	129
85.0305	258
102.0939	203
103.0411	470
162.113	999

NAME: L-Carnitine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.11299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C[C@H](O)C[N+1](C)(C)C
INCHI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIKEY: InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N
COLLISIONENERGY: 30
FORMULA: C7H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100160; CAS 541-15-1; CHEMSPIDER 10455; KEGG C00318; PUBCHEM CID;
Comment: PrecursorMz=162.11299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 9
57.0337	52
58.0661	426
59.0737	143
60.0819	395
61.0322	29
85.0287	999
102.0911	696
103.0393	405
162.113	28

NAME: Leu-Leu-Tyr; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 408.24981
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIKEY: InChIKey=UCNNZELZXFXXJQ-BZSNNMDCSA-N
COLLISIONENERGY: 
FORMULA: C21H33N3O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100161; CAS 20368-24-5; CHEMSPIDER 79864; KEGG C11331; PUBCHEM CID;
Comment: PrecursorMz=408.24981, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
86.0971	999
199.1823	406
227.1766	362
408.2498	132

NAME: L-Glutamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 148.06096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C5H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100162; CAS 56-86-0; CHEMSPIDER 30572; KAPPAVIEW KPC00693; KEGG C00025; KNAPSACK C00001358; PUBCHEM CID;
Comment: PrecursorMz=148.06096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
84.0444	999
102.0552	243
130.0502	243
148.061	111

NAME: L-Glutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.07694
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C5H10N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100163; CAS 56-85-9; CHEMSPIDER 5746; KAPPAVIEW KPC00697; KEGG C00064; KNAPSACK C00001359; PUBCHEM CID;
Comment: PrecursorMz=147.07694, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
84.0447	999
130.0502	578
147.0769	94

NAME: L-Glutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.07694
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N
COLLISIONENERGY: 30
FORMULA: C5H10N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100164; CAS 56-85-9; CHEMSPIDER 5746; KAPPAVIEW KPC00697; KEGG C00064; KNAPSACK C00001359; PUBCHEM CID;
Comment: PrecursorMz=147.07694, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
56.053	91
84.0458	999

NAME: L-Histidinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 142.09801
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](N)Cc(c1)ncn1
INCHI: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H11N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100165; CAS 4836-52-6; CHEMSPIDER 144886; KEGG C00860; KNAPSACK C00007479; PUBCHEM CID;
Comment: PrecursorMz=142.09801, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
81.0452	999
95.0611	298
124.0872	779
125.0722	137
142.098	460

NAME: L-Homocystine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 269.06295
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)CCSSCCC(N)C(O)=O
INCHI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIKEY: InChIKey=ZTVZLYBCZNMWCF-WDSKDSINSA-N
COLLISIONENERGY: 
FORMULA: C8H16N2O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100166; CAS 626-72-2; CHEMSPIDER 388664; KEGG C01817; PUBCHEM CID;
Comment: PrecursorMz=269.06295, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
88.0241	999
90.0398	553
98.9878	156
100.9933	23
118.0351	112
134.0311	602
136.0471	785
210.9685	27
269.063	36

NAME: L-(+)-Lysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.11332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIKEY: InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100167; CAS 56-87-1; CHEMSPIDER 62772; KEGG C00047; KNAPSACK C00001378; PUBCHEM CID;
Comment: PrecursorMz=147.11332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
84.0807	999
130.0865	322
147.1133	88

NAME: L-Methionine sulfone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 182.04868
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(CCS(C)(=O)=O)C(O)=O
INCHI: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=UCUNFLYVYCGDHP-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C5H11NO4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100168; CAS 7314-32-1; CHEMSPIDER 392966; PUBCHEM CID;
Comment: PrecursorMz=182.04868, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
56.0507	536
136.0432	999
182.0487	848

NAME: L-Norleucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100169; CAS 327-57-1; CHEMSPIDER 19964; KEGG C01933; LIPIDMAPS LMFA01100042; PUBCHEM CID;
Comment: PrecursorMz=132.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
69.0706	68
86.0954	999
88.0034	22
99.5113	25
115.9657	44
132.1024	57

NAME: L-Norleucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
COLLISIONENERGY: 30
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100170; CAS 327-57-1; CHEMSPIDER 19964; KEGG C01933; LIPIDMAPS LMFA01100042; PUBCHEM CID;
Comment: PrecursorMz=132.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
69.0716	337
86.0972	999
97.9536	95
98.9638	297
115.9675	240
124.9671	183

NAME: L-Norvaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100171; CAS 6600-40-4; CHEMSPIDER 58608; KEGG C01826; LIPIDMAPS LMFA01100041; PUBCHEM CID;
Comment: PrecursorMz=118.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
72.0813	999
118.0868	72

NAME: L-(-)-Proline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 116.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C5H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100172; CAS 147-85-3; CHEMSPIDER 128566; KAPPAVIEW KPC00732; KEGG C00148; KNAPSACK C00001388; PUBCHEM CID;
Comment: PrecursorMz=116.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
70.0658	999
116.0711	447

NAME: L-(-)-Proline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 116.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C([H])(C1)NCC1
INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N
COLLISIONENERGY: 30
FORMULA: C5H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100173; CAS 147-85-3; CHEMSPIDER 128566; KAPPAVIEW KPC00732; KEGG C00148; KNAPSACK C00001388; PUBCHEM CID;
Comment: PrecursorMz=116.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
68.0523	13
70.0686	999
116.0711	14

NAME: L-5-Oxoproline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.05039
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C1)NC(C1)C(O)=O
INCHI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIKEY: InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C5H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100174; CAS 98-79-3; CHEMSPIDER 7127; KEGG C01879; KNAPSACK C00007403; PUBCHEM CID;
Comment: PrecursorMz=130.05039, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
84.045	999
130.0504	233

NAME: L-Threonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C[C@H](O)[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N
COLLISIONENERGY: 
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100175; CAS 72-19-5; CHEMSPIDER 6051; KAPPAVIEW KPC00736; KEGG C00188; KNAPSACK C00001394; PUBCHEM CID;
Comment: PrecursorMz=120.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
56.0511	90
74.061	999
84.0457	100
102.0565	342
120.066	234

NAME: L-Valine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)[C@H](N)C(O)=O
INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
INCHIKEY: InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100176; CAS 72-18-4; CHEMSPIDER 6050; KAPPAVIEW KPC00743; KEGG C00183; KNAPSACK C00001398; PUBCHEM CID;
Comment: PrecursorMz=118.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
55.0552	21
72.0809	999
118.0868	78

NAME: Mecamylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 168.17519
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CNC(C)(C21)C(C)(C)C(CC2)C1
INCHI: InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3
INCHIKEY: InChIKey=IMYZQPCYWPFTAG-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C11H21N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100177; CAS 60-40-2; CHEMSPIDER 3892; KEGG C07511; PUBCHEM CID;
Comment: PrecursorMz=168.17519, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
67.0552	53
79.0547	61
81.0698	999
95.0862	160
137.1317	585
168.1752	125

NAME: N,N-Dimethylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CN(C)CC(O)=O
INCHI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIKEY: InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100178; CAS 1118-68-9; CHEMSPIDER 653; KEGG C01026; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
58.0661	670
104.0711	999

NAME: N,N-Dimethylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CN(C)CC(O)=O
INCHI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIKEY: InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100179; CAS 1118-68-9; CHEMSPIDER 653; KEGG C01026; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
58.0677	999
104.0711	144

NAME: Niacinamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 123.05581
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
INCHIKEY: InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H6N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100181; CAS 98-92-0; CHEMSPIDER 911; KAPPAVIEW KPC00822; KEGG C00153; KNAPSACK C00000209; PUBCHEM CID;
Comment: PrecursorMz=123.05581, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
78.0355	87
80.0508	369
96.0458	53
123.0558	999

NAME: Niacinamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 123.05581
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
INCHIKEY: InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H6N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100182; CAS 98-92-0; CHEMSPIDER 911; KAPPAVIEW KPC00822; KEGG C00153; KNAPSACK C00000209; PUBCHEM CID;
Comment: PrecursorMz=123.05581, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
78.0331	395
79.0411	70
80.0494	999
96.046	106
123.0558	253

NAME: Nicotinic acid mono nucleotide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 336.04789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)c(c2)c[n+1](cc2)C(O1)C(O)C(O)C(COP(O)(O)=O)1
INCHI: InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
INCHIKEY: InChIKey=JOUIQRNQJGXQDC-ZYUZMQFOSA-N
COLLISIONENERGY: 
FORMULA: C11H14NO9P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100183; CAS 321-02-8; CHEMSPIDER 108822; KEGG C01185; KNAPSACK C00007447; PUBCHEM CID;
Comment: PrecursorMz=336.04789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
97.0288	469
124.0395	999
336.0484	59

NAME: N-Methyl-DL-Alanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CNC(C)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
INCHIKEY: InChIKey=GDFAOVXKHJXLEI-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100184; CAS 600-21-5; CHEMSPIDER 4450824; KEGG C02721; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
58.0658	999
104.0711	730

NAME: 2-Coumaric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 165.05514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=Cc(c1)c(O)ccc1
INCHI: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
INCHIKEY: InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N
COLLISIONENERGY: 
FORMULA: C9H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100185; CAS 614-60-8; CHEMSPIDER 553146; KEGG C01772; KNAPSACK C00002729; PUBCHEM CID;
Comment: PrecursorMz=165.05514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
65.0384	65
69.0333	63
77.0382	395
91.053	719
95.0488	298
103.0533	999
121.0633	116
123.0423	909
147.0425	770
165.0551	57

NAME: Orotic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 157.02491
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(N1)C=C(NC(=O)1)C(O)=O
INCHI: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIKEY: InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H4N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100186; CAS 65-86-1; CHEMSPIDER 942; KAPPAVIEW KPC00848; KEGG C00295; KNAPSACK C00019689; PUBCHEM CID;
Comment: PrecursorMz=157.02491, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
68.0141	875
74.9392	531
99.5109	213
111.0193	999
115.9648	904
139.0143	894
157.0249	784

NAME: 4-Hydroxybenzoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 139.03949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)ccc(c1)C(O)=O
INCHI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIKEY: InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100187; CAS 99-96-7; CHEMSPIDER 132; KEGG C00156; KNAPSACK C00000856; PUBCHEM CID;
Comment: PrecursorMz=139.03949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
95.0503	999
121.0293	924
139.0395	510

NAME: Piperacillin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 518.17091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCN(C4)C(=O)C(=O)N(C4)C(=O)NC(c(c3)cccc3)C(=O)NC(C(=O)1)C(S2)N1C(C(O)=O)C(C)(C)2
INCHI: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
INCHIKEY: InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-N
COLLISIONENERGY: 
FORMULA: C23H27N5O7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100188; CAS 61477-96-1; CHEMSPIDER 5036837; KEGG C14034; PUBCHEM CID;
Comment: PrecursorMz=518.17091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
114.0388	55
115.051	74
132.0455	31
143.0832	999
160.0452	172
376.0975	31
518.1709	33

NAME: Piperidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 86.09694
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1)CCNC1
INCHI: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
INCHIKEY: InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H11N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100190; CAS 110-89-4; CHEMSPIDER 7791; KEGG C01746; PUBCHEM CID;
Comment: PrecursorMz=86.09694, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
69.071	79
86.066	10
86.0969	999

NAME: PIPES; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.06842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OS(=O)(=O)CCN(C1)CCN(C1)CCS(O)(=O)=O
INCHI: InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
INCHIKEY: InChIKey=IHPYMWDTONKSCO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H18N2O6S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100191; CAS 5625-37-6; CHEMSPIDER 72022; PUBCHEM CID;
Comment: PrecursorMz=303.06842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 9
70.0658	999
84.0808	359
97.0772	376
98.0848	647
112.1011	233
113.1082	293
127.1239	374
152.0387	966
192.058	298

NAME: 4-Nitrophenol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 140.03474
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)ccc(c1)[N+1]([O-1])=O
INCHI: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIKEY: InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H5NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100192; CAS 100-02-7; CHEMSPIDER 955; KAPPAVIEW KPC00900; KEGG C00870; PUBCHEM CID;
Comment: PrecursorMz=140.03474, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
93.0356	99
98.9637	999
99.5112	102
123.0336	212
140.0347	72

NAME: 4-Nitrophenyl phosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.00107
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1][N+1](=O)c(c1)ccc(c1)OP(O)(O)=O
INCHI: InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
INCHIKEY: InChIKey=XZKIHKMTEMTJQX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H6NO6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100193; CAS 330-13-2; CHEMSPIDER 369; KEGG C03360; PUBCHEM CID;
Comment: PrecursorMz=220.00107, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
75.0237	76
94.0412	999
109.0279	70
123.0313	62
174.0079	566
202.9983	206
220.0011	507

NAME: 1-Methyl-2-pyridinium aldoxime; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 137.07146
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: ON=Cc(c1)[n+1](C)ccc1
INCHI: InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
INCHIKEY: InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O
COLLISIONENERGY: 
FORMULA: C7H9N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100194; CAS 6735-59-7; CHEMSPIDER 4510247; KEGG C07400; PUBCHEM CID;
Comment: PrecursorMz=137.07146, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
92.0523	145
93.0595	856
119.0627	999
120.0714	283
137.0715	922

NAME: 1-Methyl-2-pyridinium aldoxime; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 137.07146
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: ON=Cc(c1)[n+1](C)ccc1
INCHI: InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
INCHIKEY: InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O
COLLISIONENERGY: 30
FORMULA: C7H9N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100195; CAS 6735-59-7; CHEMSPIDER 4510247; KEGG C07400; PUBCHEM CID;
Comment: PrecursorMz=137.07146, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 12
65.0385	101
66.0465	148
67.0419	60
78.0336	147
79.0409	16
92.0491	341
93.0568	999
96.0438	30
110.0587	66
119.06	450
120.0673	21
137.0715	16

NAME: Pyridoxine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 170.08169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCc(c1)c(CO)c(O)c(C)n1
INCHI: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIKEY: InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100196; CAS 65-23-6; CHEMSPIDER 1025; KAPPAVIEW KPC00929; KEGG C00314; KNAPSACK C00001551; PUBCHEM CID;
Comment: PrecursorMz=170.08169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
134.0608	988
152.0709	999
170.0817	289

NAME: Quisqualic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 190.04637
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: N[C@H](C(O)=O)CN(O1)C(=O)NC(=O)1
INCHI: InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
INCHIKEY: InChIKey=ASNFTDCKZKHJSW-REOHCLBHSA-N
COLLISIONENERGY: 
FORMULA: C5H7N3O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100197; CAS 52809-07-1; CHEMSPIDER 37038; KEGG C08296; KNAPSACK C00001391; PUBCHEM CID;
Comment: PrecursorMz=190.04637, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
57.0458	437
133.0176	362
144.0412	999
149.0433	403
151.0212	163
190.0464	814

NAME: S-Adenosyl-L-homocysteine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 385.12938
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
INCHIKEY: InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
COLLISIONENERGY: 
FORMULA: C14H20N6O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100198; CAS 979-92-0; CHEMSPIDER 388301; KAPPAVIEW KPC00959; KEGG C00021; KNAPSACK C00007230; PUBCHEM CID;
Comment: PrecursorMz=385.12938, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
88.0226	511
134.0285	662
136.0631	999
250.0764	123
385.1294	201

NAME: S-Carboxymethyl-L-cysteine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.03303
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)CSCC(O)=O
INCHI: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIKEY: InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C5H9NO4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100199; CAS 638-23-3; CHEMSPIDER 168055; KEGG C03727; PUBCHEM CID;
Comment: PrecursorMz=180.03303, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
61.0127	260
74.008	206
88.0238	276
89.0066	999
117.0023	277
134.0294	317
163.0085	735
180.033	294

NAME: Taurine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 126.02246
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCS(O)(=O)=O
INCHI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIKEY: InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C2H7NO3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100200; CAS 107-35-7; CHEMSPIDER 1091; KEGG C00245; PUBCHEM CID;
Comment: PrecursorMz=126.02246, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
84.9396	97
108.0122	411
126.0225	999

NAME: Thiabendazole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 202.04387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c3)cc(n1)c(c3)nc1c(n2)csc2
INCHI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
INCHIKEY: InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H7N3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100201; CAS 148-79-8; CHEMSPIDER 5237; KEGG D00372; PUBCHEM CID;
Comment: PrecursorMz=202.04387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
65.0427	93
92.0543	123
131.0662	439
175.0384	666
202.0439	999
202.401	134

NAME: Thiabendazole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 202.0439
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c3)cc(n1)c(c3)nc1c(n2)csc2
INCHI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
INCHIKEY: InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C10H7N3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100202; CAS 148-79-8; CHEMSPIDER 5237; KEGG D00372; PUBCHEM CID;
Comment: PrecursorMz=202.0439, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 7
65.0397	221
92.0501	288
104.0502	150
131.0603	999
143.0612	115
175.0327	756
202.0439	164

NAME: Thiamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 265
PRECURSORTYPE: M+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1
INCHI: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
INCHIKEY: InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C12H17N4OS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100203; CAS 70-16-6; CHEMSPIDER 1098; KAPPAVIEW KPC01014; KEGG C00378; KNAPSACK C00000775; PUBCHEM CID;
Comment: PrecursorMz=265, PrecursorType=M+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
81.0454	176
122.0714	999
144.0489	316
265.1123	57

NAME: Thiamine monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 345.07861
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Cc(n2)nc(N)c(c2)C[n+1](c1)c(C)c(CCOP(O)(O)=O)s1
INCHI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
INCHIKEY: InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-O
COLLISIONENERGY: 
FORMULA: C12H18N4O4PS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100204; CAS 10023-48-0; CHEMSPIDER 1099; KAPPAVIEW KPC01015; KEGG C01081; KNAPSACK C00019628; PUBCHEM CID;
Comment: PrecursorMz=345.07861, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
81.0459	156
122.0721	999
126.0392	207
224.0169	119
345.0786	152

NAME: Thymidine-3',5'-cyclic monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 305.05384
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(N3)C(C)=CN(C(=O)3)C(O1)CC([H])(O2)C([H])(COP(O)(=O)2)1
INCHI: InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1
INCHIKEY: InChIKey=QSJFDOVQWZVUQG-XLPZGREQSA-N
COLLISIONENERGY: 
FORMULA: C10H13N2O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100205; CAS 6453-60-7; CHEMSPIDER 5265; PUBCHEM CID;
Comment: PrecursorMz=305.05384, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
81.0338	999
127.0508	330
305.0538	295

NAME: Thymine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 127.05073
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=C1)C(=O)NC(=O)N1
INCHI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H6N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100206; CAS 65-71-4; CHEMSPIDER 1103; KAPPAVIEW KPC01022; KEGG C00178; KNAPSACK C00001511; PUBCHEM CID;
Comment: PrecursorMz=127.05073, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
84.0447	109
109.0401	108
110.0248	358
127.0507	999

NAME: Thymine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 127.05073
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=C1)C(=O)NC(=O)N1
INCHI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
INCHIKEY: InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H6N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100207; CAS 65-71-4; CHEMSPIDER 1103; KAPPAVIEW KPC01022; KEGG C00178; KNAPSACK C00001511; PUBCHEM CID;
Comment: PrecursorMz=127.05073, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 7
54.0353	146
56.0504	143
82.0307	619
84.0466	687
109.0403	442
110.026	999
127.0507	536

NAME: trans-4-Hydroxy-L-proline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [H]C(O)(C1)CC([H])(N1)C(O)=O
INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIKEY: InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N
COLLISIONENERGY: 
FORMULA: C5H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100208; CAS 51-35-4; CHEMSPIDER 5605; KAPPAVIEW KPC00662; KEGG C01157; KNAPSACK C00001370; PUBCHEM CID;
Comment: PrecursorMz=132.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
68.0504	356
86.0604	999
132.066	542

NAME: trans-Zeatin riboside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 352.16206
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=GOSWTRUMMSCNCW-HNNGNKQASA-N
COLLISIONENERGY: 
FORMULA: C15H21N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100209; CAS 6025-53-2; CHEMSPIDER 4945213; KEGG C16431; KNAPSACK C00000096; PUBCHEM CID;
Comment: PrecursorMz=352.16206, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
119.0397	128
136.0654	999
148.0669	258
185.0885	98
202.1146	255
220.1222	770
352.162	405

NAME: Tyramine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.09186
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCc(c1)ccc(O)c1
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100210; CAS 51-67-2; CHEMSPIDER 5408; KAPPAVIEW KPC01059; KEGG C00483; KNAPSACK C00001435; PUBCHEM CID;
Comment: PrecursorMz=138.09186, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
77.0385	254
91.0542	167
93.0698	163
103.0541	199
121.0633	999
138.0919	16

NAME: Uridine 5'-diphospho-N-acetylgalactosamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 608.08937
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3
INCHI: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1
INCHIKEY: InChIKey=LFTYTUAZOPRMMI-NESSUJCYSA-N
COLLISIONENERGY: 
FORMULA: C17H27N3O17P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100211; CAS 7277-98-7; CHEMSPIDER 22161; KEGG C00203; PUBCHEM CID;
Comment: PrecursorMz=608.08937, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
96.0432	126
98.0603	115
105.0705	186
121.066	131
126.0564	154
138.0568	255
144.0667	335
168.067	117
175.0224	81
186.0761	415
204.0888	999
235.0529	87
295.0777	99
355.1045	69
415.1355	86
608.0894	51
727.24	51

NAME: Xanthosine-5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 365.04981
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(N3)Nc(c2C(=O)3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-N
COLLISIONENERGY: 
FORMULA: C10H13N4O9P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100212; CAS 523-98-8; CHEMSPIDER 66054; KEGG C00655; KNAPSACK C00007396; PUBCHEM CID;
Comment: PrecursorMz=365.04981, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
69.0351	20
97.0289	999
99.5098	10
110.0353	58
136.0141	85
153.0414	341
213.0172	41
365.0498	24

NAME: 2-Aminoisobutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C)(C)N
INCHI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIKEY: InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100213; CAS 62-57-7; CHEMSPIDER 5891; KEGG C03665; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
58.0656	999
59.0503	101
87.0447	61
99.5117	24
104.0711	710

NAME: alpha-Methylserine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)(N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
INCHIKEY: InChIKey=CDUUKBXTEOFITR-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100215; CAS 5424-29-3; CHEMSPIDER 388727; KEGG C02115; PUBCHEM CID;
Comment: PrecursorMz=120.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
56.0493	42
57.0358	10
74.0606	999
84.0443	82
102.0556	179
120.066	244

NAME: beta-Alanine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 90.05548
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCC(O)=O
INCHI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
INCHIKEY: InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C3H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100216; CAS 107-95-9; CHEMSPIDER 234; KAPPAVIEW KPC00331; KEGG C00099; KNAPSACK C00001333; PUBCHEM CID;
Comment: PrecursorMz=90.05548, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
90.0555	999
99.5073	144
111.0144	95

NAME: beta-Guanidinopropionic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.07727
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)NCCC(O)=O
INCHI: InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
INCHIKEY: InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100217; CAS 353-09-3; CHEMSPIDER 61020; KEGG C03065; PUBCHEM CID;
Comment: PrecursorMz=132.07727, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
72.0566	700
90.0564	439
114.0682	286
115.0523	196
115.9674	124
132.0773	999

NAME: beta-Nicotinamide adenine dinucleotide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 664.11692
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c5)c[n+1](cc5)C(O1)C(O)C(O)C(COP([O-1])(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2n(c4)c(n3)c(n4)c(N)nc3)1
INCHI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIKEY: InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N
COLLISIONENERGY: 
FORMULA: C21H27N7O14P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100218; CAS 53-84-9; CHEMSPIDER 5682; KAPPAVIEW KPC00809; KEGG C00003; KNAPSACK C00007256; PUBCHEM CID;
Comment: PrecursorMz=664.11692, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
136.0622	999
232.0822	134
348.07	109
428.0358	318
524.059	180
542.0682	153
664.1169	299

NAME: beta-Nicotinamide mononucleotide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 335.0644
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c2)c[n+1](cc2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)([O-1])=O)1
INCHI: InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1
INCHIKEY: InChIKey=DAYLJWODMCOQEW-TURQNECASA-N
COLLISIONENERGY: 
FORMULA: C11H15N2O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100219; CAS 1094-61-7; CHEMSPIDER 13553; KEGG C00455; KNAPSACK C00019694; PUBCHEM CID;
Comment: PrecursorMz=335.0644, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
80.0496	65
97.0289	284
123.0554	999
335.0644	45

NAME: GABA; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCC(O)=O
INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIKEY: InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100220; CAS 56-12-2; CHEMSPIDER 116; KAPPAVIEW KPC00193; KEGG C00334; KNAPSACK C00001337; LIPIDMAPS LMFA01100039; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
69.0348	195
86.0609	237
87.045	999
104.0711	149

NAME: 5-Aminolevulinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCC(=O)CCC(O)=O
INCHI: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIKEY: InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100221; CAS 106-60-5; CHEMSPIDER 134; KEGG C00430; KNAPSACK C00007378; PUBCHEM CID;
Comment: PrecursorMz=132.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
68.0503	105
86.06	999
114.0548	821
115.9657	116
132.066	177

NAME: 6-Aminohexanoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCCC(O)=O
INCHI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
INCHIKEY: InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100222; CAS 60-32-2; CHEMSPIDER 548; KEGG C02378; LIPIDMAPS LMFA01100035; PUBCHEM CID;
Comment: PrecursorMz=132.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
69.0708	859
73.0656	148
79.0552	353
96.0819	249
97.0662	128
114.0916	999
115.0771	137
115.966	125
132.1024	507

NAME: Apigenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.06062
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100223; CAS 520-36-5; CHEMSPIDER 4444100; KEGG C01477; KNAPSACK C00003817; PUBCHEM CID;
Comment: PrecursorMz=271.06062, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
91.0555	63
119.0497	76
153.0195	174
271.0606	999

NAME: Apigenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 271.06062
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIKEY: InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100224; CAS 520-36-5; CHEMSPIDER 4444100; KEGG C01477; KNAPSACK C00003817; PUBCHEM CID;
Comment: PrecursorMz=271.06062, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 11
67.0186	180
68.9985	161
91.0549	323
119.0501	468
121.0305	167
141.0732	60
145.0296	204
153.0198	999
163.0419	72
243.0659	66
271.0606	370

NAME: Daidzein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 255.06571
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIKEY: InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100225; CAS 486-66-8; CHEMSPIDER 4445025; KAPPAVIEW KPC01261; KEGG C10208; KNAPSACK C00009380; PUBCHEM CID;
Comment: PrecursorMz=255.06571, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
91.0574	181
128.0664	81
137.0274	215
152.0669	155
153.0748	110
181.0704	182
199.0808	233
227.0766	103
237.0619	52
255.0657	999

NAME: Eriodictyol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 289.07119
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
INCHIKEY: InChIKey=SBHXYTNGIZCORC-ZDUSSCGKSA-N
COLLISIONENERGY: 
FORMULA: C15H12O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100226; CAS 552-58-9; CHEMSPIDER 389606; KEGG C05631; KNAPSACK C00000960; PUBCHEM CID;
Comment: PrecursorMz=289.07119, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
68.9989	51
89.0402	185
117.0356	145
123.046	52
135.0459	140
145.0307	148
153.02	999
163.0411	536
179.0362	61
289.0712	761

NAME: Isorhamnetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 317.0661
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
INCHIKEY: InChIKey=IZQSVPBOUDKVDZ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C16H12O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100227; CAS 480-19-3; CHEMSPIDER 4444973; KEGG C10084; KNAPSACK C00004635; PUBCHEM CID;
Comment: PrecursorMz=317.0661, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
153.0205	240
209.0339	106
229.0487	97
245.043	95
285.0371	116
302.0425	212
317.0661	999

NAME: Kaempferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.05554
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIKEY: InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100228; CAS 520-18-3; CHEMSPIDER 4444395; KEGG C05903; KNAPSACK C00004565; PUBCHEM CID;
Comment: PrecursorMz=287.05554, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
69.0622	198
91.0421	191
99.4978	404
100.4944	159
105.0564	487
111.1031	360
119.0337	298
147.0268	423
167.0118	999
287.0555	814

NAME: Kaempferide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 301.07119
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
INCHIKEY: InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C16H12O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100229; CAS 491-54-3; CHEMSPIDER 4444985; KEGG C10098; KNAPSACK C00001060; PUBCHEM CID;
Comment: PrecursorMz=301.07119, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
153.0201	118
201.0568	54
229.0518	159
230.0592	119
258.0548	114
286.0504	75
301.0712	999

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.05554
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100230; CAS 491-70-3; CHEMSPIDER 4444102; KEGG C01514; KNAPSACK C00000674; PUBCHEM CID;
Comment: PrecursorMz=287.05554, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
153.0199	193
287.0555	999

NAME: Luteolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 287.05554
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
INCHI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIKEY: InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H10O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100231; CAS 491-70-3; CHEMSPIDER 4444102; KEGG C01514; KNAPSACK C00000674; PUBCHEM CID;
Comment: PrecursorMz=287.05554, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 10
67.0193	127
68.9974	132
89.0394	141
117.0346	172
135.0449	371
137.024	130
153.0186	999
161.0244	154
241.0493	136
287.0555	470

NAME: Pelargonin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16626
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1
INCHI: InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
INCHIKEY: InChIKey=SLCKJKWFULXZBD-ZOTFFYTFSA-O
COLLISIONENERGY: 
FORMULA: C27H31O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100232; CAS 58751-31-8; CHEMSPIDER 390369; KEGG C08725; KNAPSACK C00002387; PUBCHEM CID;
Comment: PrecursorMz=595.16626, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
271.0614	999
433.1137	150
595.1663	194

NAME: Quercetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 303.05045
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIKEY: InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H10O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100233; CAS 117-39-5; CHEMSPIDER 4444051; KAPPAVIEW KPC00937; KEGG C00389; KNAPSACK C00004631; PUBCHEM CID;
Comment: PrecursorMz=303.05045, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
137.0241	96
153.0195	141
229.0485	119
303.0504	999

NAME: Rhamnetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 317.0661
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
INCHIKEY: InChIKey=JGUZGNYPMHHYRK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C16H12O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100234; CAS 90-19-7; CHEMSPIDER 4445008; KEGG C10176; KNAPSACK C00004634; PUBCHEM CID;
Comment: PrecursorMz=317.0661, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 15
123.0441	134
137.0237	106
167.0326	110
179.0326	62
200.0447	55
207.0297	86
208.0346	86
209.0301	153
224.0638	52
225.0621	70
243.0635	68
274.0461	104
283.0449	53
302.0388	65
317.0661	999

NAME: Cosmosiin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11344
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KMOUJOKENFFTPU-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100235; CAS 578-74-5; CHEMSPIDER 4444290; KEGG C04608; KNAPSACK C00001017; PUBCHEM CID;
Comment: PrecursorMz=433.11344, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
153.0203	104
271.0613	999
433.1134	84

NAME: Rhoifolin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.17135
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
INCHI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N
COLLISIONENERGY: 
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100236; CAS 17306-46-6; CHEMSPIDER 4445347; KEGG C12627; KNAPSACK C00004157; PUBCHEM CID;
Comment: PrecursorMz=579.17135, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
271.0612	999
579.1713	116

NAME: Baicalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 447.09271
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2
INCHI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
INCHIKEY: InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N
COLLISIONENERGY: 
FORMULA: C21H18O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100237; CAS 21967-41-9; CHEMSPIDER 58507; KEGG C10025; KNAPSACK C00001024; PUBCHEM CID;
Comment: PrecursorMz=447.09271, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
123.0098	112
271.0619	999
447.0927	102

NAME: Keracyanin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16626
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c(c([o+1]2)c(O[C@H](O4)[C@@H]([C@H]([C@@H]([C@H]4CO[C@@H]([C@@H]5O)O[C@H]([C@@H]([C@H]5O)O)C)O)O)O)cc(c(O)3)c(cc(O)c3)2)1)c(O)c(O)cc1
INCHI: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=USNPULRDBDVJAO-FXCAAIILSA-O
COLLISIONENERGY: 
FORMULA: C27H31O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100238; CAS 18719-76-1; CHEMSPIDER 390288; KEGG C08620; KNAPSACK C00002376; PUBCHEM CID;
Comment: PrecursorMz=595.16626, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
287.0562	999
595.1663	250

NAME: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 451.12401
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=RAFHNDRXYHOLSH-SFTVRKLSSA-N
COLLISIONENERGY: 
FORMULA: C21H22O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100239; CAS 38965-51-4; CHEMSPIDER 16740887; KNAPSACK C00008291; PUBCHEM CID;
Comment: PrecursorMz=451.12401, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
117.0346	55
135.0457	66
145.0306	87
153.0199	617
163.0404	386
179.0356	37
289.0715	999
451.124	32

NAME: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 479.11892
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)4)cc(cc4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(CO)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
INCHIKEY: InChIKey=CQLRUIIRRZYHHS-LFXZADKFSA-N
COLLISIONENERGY: 
FORMULA: C22H22O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100240; CAS 5041-82-7; CHEMSPIDER 4477169; KNAPSACK C00005525; PUBCHEM CID;
Comment: PrecursorMz=479.11892, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
85.0297	76
97.0295	25
153.0202	79
229.0512	39
257.0462	26
273.0404	20
274.0499	40
285.0418	46
302.0441	130
317.066	999
479.1189	22

NAME: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.17683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
INCHI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
INCHIKEY: InChIKey=UIDGLYUNOUKLBM-GEBJFKNCSA-N
COLLISIONENERGY: 
FORMULA: C28H32O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100241; CAS 604-80-8; CHEMSPIDER 4587469; KNAPSACK C00005548; PUBCHEM CID;
Comment: PrecursorMz=625.17683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
71.0505	41
85.0294	86
129.056	30
285.0403	25
302.0421	76
317.0651	999
479.1178	88
625.1768	42

NAME: Robinin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 741.22417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O
INCHI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
INCHIKEY: InChIKey=PEFASEPMJYRQBW-HKWQTAEVSA-N
COLLISIONENERGY: 
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100242; CAS 301-19-9; CHEMSPIDER 4445010; KEGG C10178; KNAPSACK C00005226; PUBCHEM CID;
Comment: PrecursorMz=741.22417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
85.0295	85
287.0553	999
433.1117	413
595.1668	128
741.2242	115

NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
INCHI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100243; CAS 480-10-4; CHEMSPIDER 4445311; KEGG C12249; KNAPSACK C00005138; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 31
68.9993	7
69.0352	18
81.0349	12
85.0299	77
91.0404	6
93.0336	5
97.0299	26
105.0351	5
107.0514	6
109.0302	13
111.0088	9
121.0301	37
127.0413	17
133.0301	7
137.0252	11
145.0531	19
147.0461	8
153.0202	61
157.0675	10
165.0204	33
171.047	5
185.0624	7
213.0575	21
231.0686	9
241.0523	11
258.055	14
259.0617	6
286.985	7
287.0565	999
288.062	20
449.1084	15

NAME: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c51)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=RTATXGUCZHCSNG-QHWHWDPRSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100244; CAS 17650-84-9; CHEMSPIDER 4477257; KNAPSACK C00005169; PUBCHEM CID;
Comment: PrecursorMz=595.16626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
71.0506	48
85.0293	93
129.0554	32
153.0191	13
165.0204	11
287.0551	999
288.0587	13
449.1075	85
595.1663	40

NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C5C)C(C(C(C5O)O)O)OC(C4O)C(OC(C4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100245; CAS 17353-03-6; CHEMSPIDER 4588328; KNAPSACK C00005197; PUBCHEM CID;
Comment: PrecursorMz=595.16626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
287.0551	999
595.1663	72

NAME: Homoorientin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
INCHI: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
INCHIKEY: InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100246; CAS 4261-42-1; CHEMSPIDER 102753; KEGG C01821; KNAPSACK C00001055; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
165.0206	292
299.0578	999
325.0733	213
329.0685	651
339.0889	164
353.0686	350
383.0782	193
395.0799	182
413.0903	165
431.1002	195
449.1084	407

NAME: Luteolin-7-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100247; CAS 5373-11-5; CHEMSPIDER 4444241; KEGG C03951; KNAPSACK C00004266; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
135.0454	32
153.0203	95
287.0561	999
449.1084	86

NAME: Myricitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.10327
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100248; CAS 17912-87-7; CHEMSPIDER 4444992; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID;
Comment: PrecursorMz=465.10327, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
71.0502	163
85.0294	215
111.0085	17
129.0549	78
137.0229	16
147.0648	13
153.0193	91
165.0183	32
179.0334	14
217.0511	29
245.0455	41
273.0395	44
290.0404	16
301.0339	12
319.0439	999
320.0495	13
465.1033	17

NAME: Prunin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 435.12909
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIKEY: InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N
COLLISIONENERGY: 
FORMULA: C21H22O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100249; CAS 529-55-5; CHEMSPIDER 83766; KEGG C09099; KNAPSACK C00000998; PUBCHEM CID;
Comment: PrecursorMz=435.12909, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
91.0547	36
119.0502	93
123.045	24
147.0451	280
153.0193	653
273.0759	999
435.1291	22

NAME: Callistephin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11347
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)ccc(O)c2
INCHI: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=ABVCUBUIXWJYSE-GQUPQBGVSA-O
COLLISIONENERGY: 
FORMULA: C21H21O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100250; CAS 47684-27-5; CHEMSPIDER 391782; KEGG C12137; KNAPSACK C00006630; PUBCHEM CID;
Comment: PrecursorMz=433.11347, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
121.0305	80
197.0629	25
271.0618	999
433.1134	117

NAME: Puerarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.11853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O2)c(cc3)C(=O)C(=C2)c(c1)ccc(O)c1
INCHI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIKEY: InChIKey=HKEAFJYKMMKDOR-VPRICQMDSA-N
COLLISIONENERGY: 
FORMULA: C21H20O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100251; CAS 3681-99-0; CHEMSPIDER 4445119; KEGG C10524; KNAPSACK C00006094; PUBCHEM CID;
Comment: PrecursorMz=417.11853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
239.0742	438
267.0695	816
268.0779	431
297.0803	999
307.1005	229
321.081	271
351.0912	239
381.1027	276
399.1123	301
417.1185	974

NAME: Peltatoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 597.14553
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
INCHIKEY: InChIKey=YNMFDPCLPIMRFD-KSPKLRDJSA-N
COLLISIONENERGY: 
FORMULA: C26H28O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100252; CAS 23284-18-6; CHEMSPIDER 4588367; PUBCHEM CID;
Comment: PrecursorMz=597.14553, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
73.0297	47
85.0295	39
97.0299	27
115.0386	22
303.0502	999
465.1034	36
597.1455	50

NAME: Hyperoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.10327
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100253; CAS 482-36-0; CHEMSPIDER 4444962; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID;
Comment: PrecursorMz=465.10327, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
61.0298	16
73.0299	12
85.0297	47
91.0399	31
97.0295	24
121.0306	11
127.0422	11
137.0249	39
153.02	51
165.0196	27
201.0563	20
229.0497	47
257.0452	33
285.0424	14
303.0502	999
304.0563	15
465.1033	20

NAME: Hirsutrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.10327
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100254; CAS 482-35-9; CHEMSPIDER 4444361; KEGG C05623; KNAPSACK C00005373; PUBCHEM CID;
Comment: PrecursorMz=465.10327, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 18
69.0349	16
81.0344	12
85.029	69
97.0299	24
109.0299	16
111.0091	11
127.0411	20
137.0242	35
145.0529	18
153.019	49
165.0192	29
201.0566	20
229.0503	48
257.0444	31
285.0385	13
303.0491	999
304.0519	16
465.1033	14

NAME: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 507.11384
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
INCHIKEY: InChIKey=IGLUNMMNDNWZOA-LNNZMUSMSA-N
COLLISIONENERGY: 
FORMULA: C23H22O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100255; CAS 54542-51-7; KNAPSACK C00005955;
Comment: PrecursorMz=507.11384, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
81.0348	76
109.0299	82
127.0405	61
187.062	72
303.0505	999
507.1138	62

NAME: Quercitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100256; CAS 522-12-3; CHEMSPIDER 4444112; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
71.0505	154
85.0296	214
121.029	11
129.0559	74
137.0244	29
147.0653	12
153.0202	55
165.0201	27
201.0552	19
229.0514	46
257.045	25
285.0439	13
287.057	80
303.0501	999
304.0514	14
449.1084	17

NAME: Daidzin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.11853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O3)c(c4)C(=O)C(=C3)c(c2)ccc(O)c2
INCHI: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100257; CAS 552-66-9; CHEMSPIDER 97088; KEGG C10216; KNAPSACK C00002518; PUBCHEM CID;
Comment: PrecursorMz=417.11853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
137.0247	80
181.067	58
199.0772	110
255.0656	999
417.1185	61

NAME: Glycyrrhizin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 823.41157
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C)(C7)CC(C(C)(C7)1)(C(=C6)C(C)(C(C5([H])C6=O)(CCC([H])(C25C)C(C)(C)C(OC(O3)C(OC(O4)C(O)C(C(C4C(O)=O)O)O)C(C(C3C(O)=O)O)O)CC2)C)CC1)[H]
INCHI: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIKEY: InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-N
COLLISIONENERGY: 
FORMULA: C42H62O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100258; CAS 1405-86-3; CHEMSPIDER 14263; KEGG C02284; KNAPSACK C00003522; PUBCHEM CID;
Comment: PrecursorMz=823.41157, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
149.1348	22
189.1639	22
217.1602	21
407.3314	34
435.3259	41
453.3358	999
471.3469	79
647.3802	136
823.4116	114

NAME: Capsaicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 306.20688
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)C=CCCCCC(=O)NCc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
INCHIKEY: InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N
COLLISIONENERGY: 
FORMULA: C18H27NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100259; CAS 404-86-4; CHEMSPIDER 1265957; KEGG C06866; PUBCHEM CID;
Comment: PrecursorMz=306.20688, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
94.0414	94
122.0368	133
137.0599	999
170.1562	20
182.1551	34
306.2069	52

NAME: Dihydrocapsaicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 308.22253
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)CCCCCCC(=O)NCc(c1)cc(OC)c(O)c1
INCHI: InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
INCHIKEY: InChIKey=XJQPQKLURWNAAH-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C18H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100260; CAS 19408-84-5; CHEMSPIDER 97096; PUBCHEM CID;
Comment: PrecursorMz=308.22253, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
94.0418	97
122.0365	140
137.0598	999
184.1702	35
308.2225	27

NAME: 4-Coumaric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 165.05514
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=Cc(c1)ccc(O)c1
INCHI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIKEY: InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N
COLLISIONENERGY: 
FORMULA: C9H8O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100261; CAS 501-98-4; CHEMSPIDER 553148; KAPPAVIEW KPC00195; KEGG C00811; KNAPSACK C00000580;C00000152; PUBCHEM CID;
Comment: PrecursorMz=165.05514, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
65.0396	67
77.0391	21
91.0544	482
119.0497	513
147.0438	999
165.0551	41

NAME: (+)-Catechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.08683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N
COLLISIONENERGY: 
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100262; CAS 154-23-4; CHEMSPIDER 8711; KEGG C06562; KNAPSACK C00000947; PUBCHEM CID;
Comment: PrecursorMz=291.08683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
123.0449	737
139.0398	999
147.0453	212
161.0606	98
165.0559	146
291.0868	158

NAME: (+)-Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.08683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)[C@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-ZFWWWQNUSA-N
COLLISIONENERGY: 
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100263; CAS 35323-91-2; CHEMSPIDER 158494; KAPPAVIEW KPC00503; KEGG C09728; KNAPSACK C00000957; PUBCHEM CID;
Comment: PrecursorMz=291.08683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
123.045	794
139.0397	999
147.0451	242
161.0609	99
165.0558	148
291.0868	155

NAME: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 291.08683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIKEY: InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N
COLLISIONENERGY: 
FORMULA: C15H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100264; CAS 490-46-0; CHEMSPIDER 65230; KAPPAVIEW KPC00503; KEGG C09727; KNAPSACK C00000956; PUBCHEM CID;
Comment: PrecursorMz=291.08683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
123.0446	727
139.0397	999
147.0453	226
165.0555	143
291.0868	141

NAME: Procyanidin B2; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.15022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(O)(c1)c(cc(C(C(O)2)Oc(c3C(c65)C(O)C(Oc5cc(O)cc6O)c(c4)cc(c(O)c4)O)c(c(cc(O)3)O)C2)c1)O
INCHI: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
INCHIKEY: InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N
COLLISIONENERGY: 
FORMULA: C30H26O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100265; CAS 29106-49-8; CHEMSPIDER 109417; KNAPSACK C00009077; PUBCHEM CID;
Comment: PrecursorMz=579.15022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
127.0394	999
139.039	590
579.1502	643

NAME: Procyanidin B1; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.15022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(O)(c1)c(cc(C(C(O)2)Oc(c3C(c65)C(O)C(Oc5cc(O)cc6O)c(c4)cc(c(O)c4)O)c(c(cc(O)3)O)C2)c1)O
INCHI: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
INCHIKEY: InChIKey=XFZJEEAOWLFHDH-UKWJTHFESA-N
COLLISIONENERGY: 
FORMULA: C30H26O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100266; CAS 20315-25-7; CHEMSPIDER 9425166; KNAPSACK C00009075; PUBCHEM CID;
Comment: PrecursorMz=579.15022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
123.0446	329
127.0401	999
139.0399	466
163.0402	426
287.0565	333
409.0927	317
579.1502	674

NAME: (S)-(+)-2-(anilinomethyl)pyrrolidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.13914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c2)ccc(c2)NCC(C1)NCC1
INCHI: InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2
INCHIKEY: InChIKey=MCHWKJRTMPIHRA-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C11H16N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100267; CAS 64030-44-0; CHEMSPIDER 5323331; PUBCHEM CID;
Comment: PrecursorMz=177.13914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
84.0802	999
177.1391	125

NAME: (S)-(+)-2-(anilinomethyl)pyrrolidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 177.13914
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c2)ccc(c2)NCC(C1)NCC1
INCHI: InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2
INCHIKEY: InChIKey=MCHWKJRTMPIHRA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H16N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100268; CAS 64030-44-0; CHEMSPIDER 5323331; PUBCHEM CID;
Comment: PrecursorMz=177.13914, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
56.0505	104
67.0545	54
77.0396	85
84.0811	999
117.0572	53

NAME: 3-Cyanopyridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 105.04525
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: N#Cc(c1)cncc1
INCHI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
INCHIKEY: InChIKey=GZPHSAQLYPIAIN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H4N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100269; CAS 100-54-9; CHEMSPIDER 78; PUBCHEM CID;
Comment: PrecursorMz=105.04525, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
78.0339	111
105.0452	999

NAME: 3-Cyanopyridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 105.04525
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: N#Cc(c1)cncc1
INCHI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
INCHIKEY: InChIKey=GZPHSAQLYPIAIN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H4N2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100270; CAS 100-54-9; CHEMSPIDER 78; PUBCHEM CID;
Comment: PrecursorMz=105.04525, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
78.0352	378
105.0452	999

NAME: Urocanic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 139.05073
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=Cc(c1)ncn1
INCHI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIKEY: InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N
COLLISIONENERGY: 
FORMULA: C6H6N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100271; CAS 104-98-3; CHEMSPIDER 643824; KEGG C00785; PUBCHEM CID;
Comment: PrecursorMz=139.05073, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
66.0357	111
93.0463	692
95.0623	257
121.041	999
139.0507	874

NAME: O-Acetyl-L-serine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 148.06096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OC[C@H](N)C(O)=O
INCHI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIKEY: InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C5H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100272; CAS 5147-00-2; CHEMSPIDER 89874; KEGG C00979; KNAPSACK C00007459; PUBCHEM CID;
Comment: PrecursorMz=148.06096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
60.0452	269
70.0297	66
88.0393	999
102.0557	68
106.0499	792
130.05	105
131.0346	51
148.061	140

NAME: 2'-Deoxyguanosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 348.07088
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(N3)=Nc(c2C(=O)3)n(cn2)[C@@H](C1)O[C@H](COP(O)(O)=O)[C@@H](O)1
INCHI: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIKEY: InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-N
COLLISIONENERGY: 
FORMULA: C10H14N5O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100273; CAS 902-04-5; CHEMSPIDER 58570; KEGG C00362; KNAPSACK C00019356; PUBCHEM CID;
Comment: PrecursorMz=348.07088, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
81.0342	118
110.0361	63
135.0319	210
152.0584	999
348.0727	17

NAME: Pyridoxal 5-phosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 248.03237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=Cc(c(O)1)c(cnc(C)1)COP(O)(O)=O
INCHI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIKEY: InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H10NO6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100274; CAS 54-47-7; CHEMSPIDER 1022; KAPPAVIEW KPC00926; KEGG C00018; KNAPSACK C00007503; PUBCHEM CID;
Comment: PrecursorMz=248.03237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
67.0549	147
94.0657	315
122.0602	283
150.0556	999
248.0324	368

NAME: Pyridoxal; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 168.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCc(c1)c(C=O)c(O)c(C)n1
INCHI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIKEY: InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100275; CAS 66-72-8; CHEMSPIDER 1021; KEGG C00250; KNAPSACK C00007509; PUBCHEM CID;
Comment: PrecursorMz=168.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
67.0546	73
94.0652	225
106.0655	67
122.0609	137
150.0543	999
168.066	67

NAME: N-Acetylputrescine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 131.11841
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCNC(C)=O
INCHI: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
INCHIKEY: InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H14N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100276; CAS 18233-70-0; CHEMSPIDER 109095; KEGG C02714; PUBCHEM CID;
Comment: PrecursorMz=131.11841, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
72.0816	658
114.0915	999
131.1184	314

NAME: L-Saccharopine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 277.13993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CCC(NCCCCC(N)C(O)=O)C(O)=O
INCHI: InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
INCHIKEY: InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-N
COLLISIONENERGY: 
FORMULA: C11H20N2O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100277; CAS 997-68-2; CHEMSPIDER 141086; KAPPAVIEW KPC00957; KEGG C00449; KNAPSACK C00007227; PUBCHEM CID;
Comment: PrecursorMz=277.13993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
67.0551	23
84.0454	28
84.0811	999
130.0867	272
195.1143	37
213.1243	224
231.1346	23
259.1291	142
277.1399	182

NAME: D-(+)-Fucose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 165.07627
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1
INCHI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1
INCHIKEY: InChIKey=SHZGCJCMOBCMKK-SVZMEOIVSA-N
COLLISIONENERGY: 
FORMULA: C6H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100278; CAS 3615-37-0; CHEMSPIDER 18343; KEGG C01018; PUBCHEM CID;
Comment: PrecursorMz=165.07627, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
75.0483	779
133.0549	520
134.0584	999
164.0685	881

NAME: D-Sorbitol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.08683
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O)C(O)C(O)C(O)CO
INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
INCHIKEY: InChIKey=FBPFZTCFMRRESA-FBXFSONDNA-N
COLLISIONENERGY: 
FORMULA: C6H14O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100279; CAS 50-70-4; CHEMSPIDER 5576; KEGG C00794; KNAPSACK C00001173; PUBCHEM CID;
Comment: PrecursorMz=183.08683, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
69.0348	999
83.0515	495
85.0293	301
87.0457	181
97.9702	164
99.0441	265
99.5119	289
111.0456	323
129.0571	484
147.067	267
183.0868	164

NAME: (S)-3-Amino-5-methylhexanoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.11807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)CC(N)CC(O)=O
INCHI: InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
INCHIKEY: InChIKey=MLYMSIKVLAPCAK-LURJTMIESA-N
COLLISIONENERGY: 
FORMULA: C7H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100280; CAS 96386-92-4; CHEMSPIDER 2042253; PUBCHEM CID;
Comment: PrecursorMz=146.11807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
55.0559	22
69.0711	103
83.0869	113
86.0961	999
146.1181	242

NAME: (3S)-3,7-diaminoheptanoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 161.12897
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCC(N)CC(O)=O
INCHI: InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
INCHIKEY: InChIKey=PJDINCOFOROBQW-LURJTMIESA-N
COLLISIONENERGY: 
FORMULA: C7H16N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100281; CAS 13184-41-3; CHEMSPIDER 2042257; PUBCHEM CID;
Comment: PrecursorMz=161.12897, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
84.0814	999
144.1032	377
161.129	105

NAME: R-3-Amino-5-(methylthio)pentanoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 164.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CSCCC(N)CC(O)=O
INCHI: InChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=QWVNCDVONVDGDV-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100282; CAS 75946-25-7; PUBCHEM CID;
Comment: PrecursorMz=164.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
56.0512	97
61.0124	224
87.0275	171
104.0534	999
147.0491	217
164.0745	397

NAME: (R)-3-Amino-4-phenylbutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(N)Cc(c1)cccc1
INCHI: InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
INCHIKEY: InChIKey=OFVBLKINTLPEGH-SECBINFHSA-N
COLLISIONENERGY: 
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100283; CAS 145149-50-4;
Comment: PrecursorMz=180.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
91.0559	133
103.0561	221
115.0565	173
117.0711	576
120.0805	999
145.0676	122
163.0783	94
180.1024	165

NAME: L-beta-Homoproline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(C1)NCC1
INCHI: InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ADSALMJPJUKESW-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100284; CAS 56633-75-1; CHEMSPIDER 2042269; PUBCHEM CID;
Comment: PrecursorMz=130.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
70.0661	999
130.0868	478

NAME: L-beta-Homoproline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(C1)NCC1
INCHI: InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=ADSALMJPJUKESW-YFKPBYRVSA-N
COLLISIONENERGY: 30
FORMULA: C6H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100285; CAS 56633-75-1; CHEMSPIDER 2042269; PUBCHEM CID;
Comment: PrecursorMz=130.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
70.0658	999
71.0487	13
130.0868	12

NAME: (R)-3-Amino-4-hydroxybutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(N)CC(O)=O
INCHI: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
INCHIKEY: InChIKey=BUZICZZQJDLXJN-GSVOUGTGSA-N
COLLISIONENERGY: 
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100286; CAS 16504-56-6; CHEMSPIDER 1236878; PUBCHEM CID;
Comment: PrecursorMz=120.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
60.0453	999
84.045	343
102.0552	777
120.066	590

NAME: (S)-3-Amino-4-hydroxybutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(N)CC(O)=O
INCHI: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIKEY: InChIKey=BUZICZZQJDLXJN-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100287; CAS 16504-57-7;
Comment: PrecursorMz=120.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
60.0456	999
84.0444	319
102.0553	838
120.066	598

NAME: L-beta-Homotryptophan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 219.11332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(N)Cc(c1)nc(c2)c(ccc2)1
INCHI: InChI=1S/C12H14N2O2/c13-9(7-12(15)16)6-10-5-8-3-1-2-4-11(8)14-10/h1-5,9,14H,6-7,13H2,(H,15,16)/t9-/m0/s1
INCHIKEY: InChIKey=OLOLDOZZXCENAN-VIFPVBQESA-N
COLLISIONENERGY: 
FORMULA: C12H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100288; CAS 192003-01-3; CHEMSPIDER 2042277; PUBCHEM CID;
Comment: PrecursorMz=219.11332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
88.0396	160
117.0581	193
128.0623	216
129.0709	658
132.0817	409
143.0741	114
156.0813	999
184.0765	476
202.0863	898
219.1133	113

NAME: L-beta-Homotyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 196.09734
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(N)Cc(c1)ccc(O)c1
INCHI: InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m1/s1
INCHIKEY: InChIKey=VUNPIAMEJXBAFP-MRVPVSSYSA-N
COLLISIONENERGY: 
FORMULA: C10H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100289; CHEMSPIDER 2042281; NIKKAJI J57.553D; PUBCHEM CID;
Comment: PrecursorMz=196.09734, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
91.0552	325
105.071	379
119.0508	147
133.0658	999
136.077	573
161.0612	156
179.0707	453
196.0973	181

NAME: L-beta-Homovaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)[C@@H](N)CC(O)=O
INCHI: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
INCHIKEY: InChIKey=GLUJNGJDHCTUJY-RXMQYKEDSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100290; CAS 219310-09-5; CHEMSPIDER 2042285; KEGG C02486; PUBCHEM CID;
Comment: PrecursorMz=132.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
69.0711	333
72.0813	999
73.0664	131
99.5111	103
115.9659	182
132.1024	266

NAME: L-beta-Homothreonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 134.08169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(O)C(N)CC(O)=O
INCHI: InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1
INCHIKEY: InChIKey=NIVRJEWVLMOZNV-QWWZWVQMSA-N
COLLISIONENERGY: 
FORMULA: C5H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100291; CAS 192003-00-2; CHEMSPIDER 2042274; PUBCHEM CID;
Comment: PrecursorMz=134.08169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
70.0663	128
74.0607	999
98.0604	259
116.0716	343
134.0817	291

NAME: Pyridoxal 5-phosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 248.03237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=Cc(c(O)1)c(cnc(C)1)COP(O)(O)=O
INCHI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIKEY: InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H10NO6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100292; CAS 54-47-7; CHEMSPIDER 1022; KAPPAVIEW KPC00926; KEGG C00018; KNAPSACK C00007503; PUBCHEM CID;
Comment: PrecursorMz=248.03237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
67.0547	143
94.0658	361
122.0605	280
150.0559	999
248.0324	362

NAME: L-Homoserine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIKEY: InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100294; CAS 672-15-1; CHEMSPIDER 12126; KAPPAVIEW KPC00601; KEGG C00263; KNAPSACK C00001366; PUBCHEM CID;
Comment: PrecursorMz=120.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
74.0604	999
120.066	267

NAME: D-(+)-Pantothenic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.11847
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(O)=O
INCHI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIKEY: InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N
COLLISIONENERGY: 
FORMULA: C9H17NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100295; CAS 79-83-4; CHEMSPIDER 6361; KAPPAVIEW KPC00867; KEGG C00864; KNAPSACK C00001550; PUBCHEM CID;
Comment: PrecursorMz=220.11847, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
70.0298	140
85.0652	135
90.0556	999
98.024	261
116.0353	154
124.0766	252
184.0981	286
202.1085	430
220.1185	649

NAME: L-2-Aminoadipic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.0766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIKEY: InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C6H11NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100296; CAS 1118-90-7; CHEMSPIDER 83182; KAPPAVIEW KPC00658; KEGG C00956; KNAPSACK C00007393; PUBCHEM CID;
Comment: PrecursorMz=162.0766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
98.0609	999
116.0722	290
144.0674	289
162.0766	181

NAME: 6-Hydroxynicotinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 140.03474
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)cnc(O)c1
INCHI: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H5NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100297; CAS 5006-66-6; CHEMSPIDER 65756; KEGG C01020; KNAPSACK C00007415; PUBCHEM CID;
Comment: PrecursorMz=140.03474, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
66.0357	22
78.0348	98
94.0297	77
95.014	23
98.9648	31
112.0404	13
122.0249	350
140.0347	999

NAME: 6-Hydroxynicotinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 140.03474
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)cnc(O)c1
INCHI: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H5NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100298; CAS 5006-66-6; CHEMSPIDER 65756; KEGG C01020; KNAPSACK C00007415; PUBCHEM CID;
Comment: PrecursorMz=140.03474, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
66.0367	239
78.0356	999
94.0309	474
122.0249	617
140.0347	546

NAME: O-Succinyl-L-Homoserine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.08208
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CCC(=O)OCCC(N)C(O)=O
INCHI: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
INCHIKEY: InChIKey=GNISQJGXJIDKDJ-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C8H13NO6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100299; CAS 1492-23-5; CHEMSPIDER 388523; KAPPAVIEW KPC00851; KEGG C01118; KNAPSACK C00019621; PUBCHEM CID;
Comment: PrecursorMz=220.08208, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
73.0298	113
74.0249	175
74.0612	542
84.0457	123
101.0247	288
102.0557	999
120.0668	299
220.0821	282

NAME: 4-Methyl-5-thiazoleethanol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 144.04828
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCCc(s1)c(C)nc1
INCHI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
INCHIKEY: InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H9NOS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100300; CAS 137-00-8; CHEMSPIDER 1104; KAPPAVIEW KPC00202; KEGG C04294; PUBCHEM CID;
Comment: PrecursorMz=144.04828, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
112.0255	160
113.0325	779
126.0412	381
144.0483	999

NAME: 4-Methyl-5-thiazoleethanol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 144.04828
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCCc(s1)c(C)nc1
INCHI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
INCHIKEY: InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H9NOS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100301; CAS 137-00-8; CHEMSPIDER 1104; KAPPAVIEW KPC00202; KEGG C04294; PUBCHEM CID;
Comment: PrecursorMz=144.04828, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 8
70.9965	144
72.0041	74
80.0504	80
85.0117	86
112.0225	575
113.0303	999
126.0387	148
144.0483	69

NAME: (S)-(+)-Citramailc acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 149.04497
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(C)(O)C(O)=O
INCHI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=XFTRTWQBIOMVPK-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C5H8O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100302; CAS 6236-09-5; CHEMSPIDER 390304; KEGG C02614; KNAPSACK C00001181; PUBCHEM CID;
Comment: PrecursorMz=149.04497, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
133.0145	999
149.045	618

NAME: L-(+)-Arginine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.11947
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIKEY: InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C6H14N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100303; CAS 74-79-3; CHEMSPIDER 6082; KAPPAVIEW KPC00670; KEGG C00062; KNAPSACK C00001340; PUBCHEM CID;
Comment: PrecursorMz=175.11947, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
70.0664	999
116.0718	345
130.0991	170
158.0941	130
175.1195	602

NAME: N-alpha-Acetyl-L-ornithine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.10824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCC(NC(C)=O)C(O)=O
INCHI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIKEY: InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N
COLLISIONENERGY: 
FORMULA: C7H14N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100304; CAS 2185-16-2; CHEMSPIDER 388369; KEGG C00437; PUBCHEM CID;
Comment: PrecursorMz=175.10824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
70.0659	999
71.0503	124
74.0247	93
112.0763	142
115.0866	978
116.0714	387
157.0977	190
158.0823	319
175.1082	183

NAME: N-alpha-Acetyl-L-ornithine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 175.10824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCC(NC(C)=O)C(O)=O
INCHI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIKEY: InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N
COLLISIONENERGY: 
FORMULA: C7H14N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100305; CAS 2185-16-2; CHEMSPIDER 388369; KEGG C00437; PUBCHEM CID;
Comment: PrecursorMz=175.10824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
70.0659	999
71.0503	124
74.0247	93
112.0763	142
115.0866	978
116.0714	387
157.0977	190
158.0823	319
175.1082	183

NAME: O-Acetyl-L-homoserine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.0766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)OCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
INCHIKEY: InChIKey=FCXZBWSIAGGPCB-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H11NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100306; CAS 7540-67-2; CHEMSPIDER 388506; KEGG C01077; KNAPSACK C00019570; PUBCHEM CID;
Comment: PrecursorMz=162.0766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
56.0508	97
74.0241	248
74.0603	637
84.0448	186
102.0549	999
120.0654	328
162.0766	181

NAME: Agmatine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 131.12964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCNC(N)=N
INCHI: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIKEY: InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H14N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100307; CAS 306-60-5; CHEMSPIDER 194; KEGG C00179; KNAPSACK C00001400; PUBCHEM CID;
Comment: PrecursorMz=131.12964, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
60.057	123
72.0814	999
99.5115	168
114.1031	353
115.9658	203
131.1296	385

NAME: N1-Acetylspermine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 245.2341
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCNCCCCNCCCNC(C)=O
INCHI: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
INCHIKEY: InChIKey=GUNURVWAJRRUAV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C12H28N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100308; CAS 77928-70-2; CHEMSPIDER 892; KAPPAVIEW KPC00783; KEGG C02567; PUBCHEM CID;
Comment: PrecursorMz=245.2341, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
84.0812	514
100.076	999
112.1128	900
129.1395	656
171.1502	581
245.2341	568

NAME: 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 339.07055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(n2)c(N)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-N
COLLISIONENERGY: 
FORMULA: C9H15N4O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100309; CAS 3031-94-5; CHEMSPIDER 58620; KAPPAVIEW KPC00289; KEGG C04677; KNAPSACK C00007383; PUBCHEM CID;
Comment: PrecursorMz=339.07055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
97.0287	394
110.0355	999
127.0618	332
206.0571	124
339.0706	146

NAME: D-Ala-D-ala; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 161.09259
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C[C@@H](N)C(=O)N[C@H](C)C(O)=O
INCHI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
INCHIKEY: InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N
COLLISIONENERGY: 
FORMULA: C6H12N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100310; CAS 923-16-0; CHEMSPIDER 4573916; KEGG C00993; KNAPSACK C00019576; PUBCHEM CID;
Comment: PrecursorMz=161.09259, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
90.0556	878
115.0862	184
161.0926	999

NAME: 5'-S-Methylthioadenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 298.09736
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIKEY: InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N
COLLISIONENERGY: 
FORMULA: C11H15N5O3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100311; CAS 2457-80-9; CHEMSPIDER 388321; KAPPAVIEW KPC00223; KEGG C00170; PUBCHEM CID;
Comment: PrecursorMz=298.09736, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
119.0373	93
136.0624	999
298.0974	103

NAME: Formononetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 269.08136
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
INCHI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIKEY: InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C16H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100312; CAS 485-72-3; CHEMSPIDER 4444070; KAPPAVIEW KPC01258; KEGG C00858; KNAPSACK C00002525; PUBCHEM CID;
Comment: PrecursorMz=269.08136, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
118.0438	103
197.0627	254
213.0945	111
225.0582	107
226.0652	115
237.058	147
253.0533	162
254.0608	114
269.0814	999

NAME: sn-Glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 258.11062
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
INCHI: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
INCHIKEY: InChIKey=SUHOQUVVVLNYQR-MRVPVSSYSA-O
COLLISIONENERGY: 
FORMULA: C8H21NO6P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100313; CAS 563-24-6; CHEMSPIDER 388418; KEGG C00670; PUBCHEM CID;
Comment: PrecursorMz=258.11062, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
86.0971	269
98.9853	136
104.1076	999
125.0012	363
184.0748	91
258.1106	293

NAME: S-Lactoylglutathione; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 380.11273
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CSC(=O)[C@@H](C)O
INCHI: InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1
INCHIKEY: InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-N
COLLISIONENERGY: 
FORMULA: C13H21N3O8S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100314; CAS 25138-66-3; CHEMSPIDER 389032; KEGG C03451; KNAPSACK C00019550; PUBCHEM CID;
Comment: PrecursorMz=380.11273, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
76.0228	836
84.0451	593
116.0179	207
130.036	323
148.0441	584
162.0244	203
233.0606	999
251.0718	210
380.1127	481

NAME: L-allo-Threonine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 120.06604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(O)C(N)C(O)=O
INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
INCHIKEY: InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N
COLLISIONENERGY: 
FORMULA: C4H9NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100315; CAS 28954-12-3; CHEMSPIDER 89699; KAPPAVIEW KPC00668; KEGG C05519; PUBCHEM CID;
Comment: PrecursorMz=120.06604, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
56.0505	216
74.0604	950
84.0442	500
102.0545	999
120.066	316

NAME: Cytidine 5'-diphosphocholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 489.11513
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)C(O1)C(O)C(O)C(COP(O)(=O)OP([O-1])(=O)OCC[N+1](C)(C)C)1
INCHI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIKEY: InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-N
COLLISIONENERGY: 
FORMULA: C14H26N4O11P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100317; CAS 987-78-0; CHEMSPIDER 13207; KAPPAVIEW KPC00373; KEGG C00307; KNAPSACK C00007231; PUBCHEM CID;
Comment: PrecursorMz=489.11513, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
86.0971	158
105.0708	130
125.0007	100
184.0743	999
264.0407	521
360.061	208
378.0712	129
489.1151	348

NAME: Cytidine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.05965
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
INCHI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIKEY: InChIKey=IERHLVCPSMICTF-XVFCMESISA-N
COLLISIONENERGY: 
FORMULA: C9H14N3O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100318; CAS 63-37-6; CHEMSPIDER 5901; KEGG C00055; PUBCHEM CID;
Comment: PrecursorMz=324.05965, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
95.0246	60
97.0284	58
112.0506	999
324.0597	24

NAME: Guanosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 364.0658
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(N3)=Nc(c2C(=O)3)n(cn2)C(O1)C(O)C(O)C(COP(O)(O)=O)1
INCHI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIKEY: InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N
COLLISIONENERGY: 
FORMULA: C10H14N5O8P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100319; CAS 85-32-5; CHEMSPIDER 6545; KAPPAVIEW KPC00585; KEGG C00144; KNAPSACK C00019635; PUBCHEM CID;
Comment: PrecursorMz=364.0658, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
97.0292	59
110.0355	68
135.0308	217
152.0571	999
364.0658	45

NAME: L-Carnitine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.11299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C[C@H](O)C[N+1](C)(C)C
INCHI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIKEY: InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N
COLLISIONENERGY: 
FORMULA: C7H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100320; CAS 541-15-1; CHEMSPIDER 10455; KEGG C00318; PUBCHEM CID;
Comment: PrecursorMz=162.11299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
60.0829	133
85.0306	260
102.0938	198
103.0412	473
162.113	999

NAME: L-Histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 156.07727
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)ncn1
INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIKEY: InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H9N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100321; CAS 71-00-1; CHEMSPIDER 6038; KAPPAVIEW KPC00702; KEGG C00135; KNAPSACK C00001363; PUBCHEM CID;
Comment: PrecursorMz=156.07727, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
83.0607	171
93.0449	119
110.0715	999
156.0773	253

NAME: L-(+)-Lysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 147.11332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
INCHIKEY: InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H14N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100322; CAS 56-87-1; CHEMSPIDER 62772; KAPPAVIEW KPC00717; KEGG C00047; KNAPSACK C00001378; PUBCHEM CID;
Comment: PrecursorMz=147.11332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
67.0558	54
84.0786	999
84.3087	90
130.0841	326
147.1133	104

NAME: trans-Zeatin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.1198
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)=CCNc(n2)c(n1)c(nc2)nc1
INCHI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
INCHIKEY: InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N
COLLISIONENERGY: 
FORMULA: C10H13N5O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100323; CAS 1637-39-4; CHEMSPIDER 395716; KEGG C00371; KNAPSACK C00000091; PUBCHEM CID;
Comment: PrecursorMz=220.1198, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
119.0369	160
136.0629	999
148.0634	146
185.0829	62
202.1102	180
220.1198	482

NAME: Isopentenyladenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 336.16715
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
INCHI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
INCHIKEY: InChIKey=USVMJSALORZVDV-SDBHATRESA-N
COLLISIONENERGY: 
FORMULA: C15H21N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100324; CAS 7724-76-7; CHEMSPIDER 22815; KEGG C16427; KNAPSACK C00007324; PUBCHEM CID;
Comment: PrecursorMz=336.16715, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
69.0733	120
119.0402	155
136.0656	999
148.0668	657
204.1272	554
336.1671	280

NAME: 1,6-Anhydro-beta-D-glucose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 163.06062
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C(O)1)C(C2)OC(O2)C(O)1
INCHI: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
INCHIKEY: InChIKey=TWNIBLMWSKIRAT-VFUOTHLCSA-N
COLLISIONENERGY: 
FORMULA: C6H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100325; CAS 498-07-7; CHEMSPIDER 9587432; KNAPSACK C00007411; PUBCHEM CID;
Comment: PrecursorMz=163.06062, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
73.0482	266
99.5114	136
133.0511	999
149.045	600
163.0634	694

NAME: gamma-Glu-Cys; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 251.07014
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: SC[C@@H](C(O)=O)NC(=O)CC[C@H](N)C(O)=O
INCHI: InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
INCHIKEY: InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-N
COLLISIONENERGY: 
FORMULA: C8H14N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100326; CAS 636-58-8; CHEMSPIDER 110467; KEGG C00669; KNAPSACK C00007507; PUBCHEM CID;
Comment: PrecursorMz=251.07014, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
74.0229	90
84.0455	999
85.0449	84
120.0135	82
122.029	111
130.0507	236
151.986	113
186.0245	110
188.0435	51
241.0334	122
251.0701	52

NAME: 5-Aminopentanoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCCCC(O)=O
INCHI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIKEY: InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100327; CAS 660-88-8; CHEMSPIDER 135; KEGG C00431; LIPIDMAPS LMFA01100040; PUBCHEM CID;
Comment: PrecursorMz=118.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
55.0554	142
56.0512	59
83.0498	79
100.0764	345
101.06	999
118.0868	271

NAME: DL-2-Aminobutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCC(N)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIKEY: InChIKey=QWCKQJZIFLGMSD-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100328; CAS 80-60-4; CHEMSPIDER 72524; KEGG C02356; LIPIDMAPS LMFA01100034; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
58.0664	999
99.511	99
104.0711	283

NAME: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 209.08136
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(OC)cc(C=CC(O)=O)c1
INCHI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
INCHIKEY: InChIKey=HJBWJAPEBGSQPR-GQCTYLIASA-N
COLLISIONENERGY: 
FORMULA: C11H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100329; CAS 2316-26-9; CHEMSPIDER 626174; PUBCHEM CID;
Comment: PrecursorMz=209.08136, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
99.5331	496
135.0377	224
191.0576	507
193.0292	999
209.0814	687

NAME: 3,5-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 209.08136
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)cc(C=CC(O)=O)cc(OC)1
INCHI: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)
INCHIKEY: InChIKey=VLSRUFWCGBMYDJ-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C11H12O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100330; CAS 16909-11-8; CHEMSPIDER 4482195; PUBCHEM CID;
Comment: PrecursorMz=209.08136, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
90.5288	210
99.5369	999
100.5356	512
111.0466	816
112.0438	285
117.0258	163
135.0419	126
135.9047	161
138.0024	137
191.0589	384
193.0328	681
209.0814	377

NAME: DL-beta-Aminobutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(N)CC(O)=O
INCHI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIKEY: InChIKey=OQEBBZSWEGYTPG-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100331; CAS 541-48-0; CHEMSPIDER 2042235; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
99.5126	83
104.0711	999

NAME: 3-Hydroxypyridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 96.04491
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)cncc1
INCHI: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIKEY: InChIKey=GRFNBEZIAWKNCO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H5NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100332; CAS 109-00-2; CHEMSPIDER 7683; PUBCHEM CID;
Comment: PrecursorMz=96.04491, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
68.0512	55
78.0357	33
96.0104	8
96.0449	999

NAME: 3-Hydroxypyridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 96.04491
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)cncc1
INCHI: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIKEY: InChIKey=GRFNBEZIAWKNCO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H5NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100333; CAS 109-00-2; CHEMSPIDER 7683; PUBCHEM CID;
Comment: PrecursorMz=96.04491, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
68.0503	114
78.0347	98
79.0412	22
96.0449	999

NAME: D-(-)-Erythrose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 121.05006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O[C@H](C1)[C@@H](O)C(O)O1
INCHI: InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1
INCHIKEY: InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N
COLLISIONENERGY: 
FORMULA: C4H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100334; CAS 583-50-6; CHEMSPIDER 388659; KEGG C01796; PUBCHEM CID;
Comment: PrecursorMz=121.05006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
77.0291	545
91.0425	494
93.0578	999
121.0501	314

NAME: D-Mannose-6-phosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 261.03752
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1
INCHIKEY: InChIKey=NBSCHQHZLSJFNQ-QTVWNMPRSA-N
COLLISIONENERGY: 
FORMULA: C6H13O9P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100335; CAS 3672-15-9; CHEMSPIDER 58636; KEGG C00275; KNAPSACK C00007307; PUBCHEM CID;
Comment: PrecursorMz=261.03752, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
69.0333	246
80.971	55
81.0333	167
85.0281	212
97.0267	92
98.9836	999
99.0443	76
99.5096	125
100.512	59
109.028	846
127.0368	422
145.0504	74
207.0027	57
207.0267	58
225.009	179
243.0218	517
261.0375	57

NAME: D-Sorbitol 6-phosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 263.05317
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
INCHI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
INCHIKEY: InChIKey=GACTWZZMVMUKNG-SLPGGIOYSA-N
COLLISIONENERGY: 
FORMULA: C6H15O9P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100336; CAS 20479-58-7; CHEMSPIDER 134245; KEGG C01096; PUBCHEM CID;
Comment: PrecursorMz=263.05317, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
69.0327	333
93.0686	174
105.0691	158
121.0638	314
147.0632	190
154.9072	425
166.9069	154
182.9024	131
196.9174	324
208.9148	170
238.9268	127
263.0532	999

NAME: Triethanolamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 150.11299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCCN(CCO)CCO
INCHI: InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
INCHIKEY: InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100337; CAS 102-71-6; CHEMSPIDER 13835630; KEGG C06771; PUBCHEM CID;
Comment: PrecursorMz=150.11299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
70.0672	451
88.0778	414
114.0944	159
132.1046	608
150.113	999

NAME: (3R,4S)-3-Amino-4-methylhexanoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.11807
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCC(C)C(N)CC(O)=O
INCHI: InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1
INCHIKEY: InChIKey=JHEDYGILOIBOTL-NTSWFWBYSA-N
COLLISIONENERGY: 
FORMULA: C7H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100338; CAS 40469-87-2; CHEMSPIDER 17339115; PUBCHEM CID;
Comment: PrecursorMz=146.11807, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
69.0715	297
83.0867	355
86.0969	999
146.1181	298

NAME: (S)-3-Amino-4-phenylbutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 180.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(N)Cc(c1)cccc1
INCHI: InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
INCHIKEY: InChIKey=OFVBLKINTLPEGH-VIFPVBQESA-N
COLLISIONENERGY: 
FORMULA: C10H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100339; CAS 138165-77-2; CHEMSPIDER 2042265; PUBCHEM CID;
Comment: PrecursorMz=180.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
77.0398	58
91.0557	125
103.0558	210
115.056	163
117.0708	558
120.0807	999
145.0673	112
163.0775	90
180.1024	160

NAME: 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 440.27716
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCCCCCCCCCC(=O)OCC(O)COP([O-1])(=O)OCC[N+1](C)(C)C
INCHI: InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1
INCHIKEY: InChIKey=BWKILASWCLJPBO-LJQANCHMSA-N
COLLISIONENERGY: 
FORMULA: C20H42NO7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100340; CAS 20559-18-6; CHEMSPIDER 2308038; LIPIDMAPS LMGP01050009; PUBCHEM CID;
Comment: PrecursorMz=440.27716, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
86.0998	519
104.1109	773
125.0051	362
184.078	999
422.2807	130
440.2777	453

NAME: 1-Decanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 412.24638
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
INCHI: InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1
INCHIKEY: InChIKey=SECPDKKEUKDCPG-QGZVFWFLSA-O
COLLISIONENERGY: 
FORMULA: C18H39NO7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100341; CAS 22248-63-1; CHEMSPIDER 18747780; LIPIDMAPS LMGP01050005; PUBCHEM CID;
Comment: PrecursorMz=412.24638, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
60.0841	52
86.0998	521
98.9887	72
104.1107	788
125.0049	373
166.0693	62
184.0778	999
229.1882	77
394.2469	126
412.2464	441

NAME: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.16118
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c(c([o+1]2)c(OC(O5)C(C(C(C5CO)O)O)O)cc(c3OC(O4)C(C(C(C4CO)O)O)O)c(cc(c3)O)2)1)c(O)c(O)cc1
INCHI: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
INCHIKEY: InChIKey=RDFLLVCQYHQOBU-ZOTFFYTFSA-O
COLLISIONENERGY: 
FORMULA: C27H31O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100342; CAS 20905-74-2; CHEMSPIDER 390301; KAPPAVIEW KPC00411; KEGG C08639; KNAPSACK C00002378; PUBCHEM CID;
Comment: PrecursorMz=611.16118, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
287.0558	999
449.1079	146
611.1612	206

NAME: Ideain; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O
COLLISIONENERGY: 
FORMULA: C21H21O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100343; CAS 142506-26-1; CHEMSPIDER 390306; KEGG C08647; KNAPSACK C00006652; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
109.0303	11
137.0255	46
157.0674	13
185.0631	16
213.0573	42
231.0677	12
241.0529	19
287.0568	999
288.063	18
449.1084	142

NAME: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-O
COLLISIONENERGY: 
FORMULA: C21H21O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100344; CAS 47705-70-4; CHEMSPIDER 390284; KAPPAVIEW KPC00412; KEGG C08604; KNAPSACK C00002374; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
287.0566	999
449.1084	125

NAME: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 493.13457
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
INCHI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1
INCHIKEY: InChIKey=PXUQTDZNOHRWLI-XSEKTIEYSA-O
COLLISIONENERGY: 
FORMULA: C23H25O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100345; CAS 104880-34-4; CHEMSPIDER 4588440; KNAPSACK C00006734; PUBCHEM CID;
Comment: PrecursorMz=493.13457, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
287.058	120
315.0527	206
331.0825	999
493.1346	205

NAME: Malvin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 655.18739
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c41)([o+1]c(c(OC(O5)C(O)C(O)C(O)C5CO)c4)c(c3)cc(OC)c(O)c(OC)3)cc(O)cc1OC(O2)C(O)C(O)C(O)C2CO
INCHI: InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1
INCHIKEY: InChIKey=CILLXFBAACIQNS-BTXJZROQSA-O
COLLISIONENERGY: 
FORMULA: C29H35O17
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100346; CAS 47863-30-9; CHEMSPIDER 390365; KEGG C08718; KNAPSACK C00002384; PUBCHEM CID;
Comment: PrecursorMz=655.18739, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
315.0507	53
331.0823	999
493.1358	176
655.1874	278

NAME: Oenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 493.13457
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
INCHI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1
INCHIKEY: InChIKey=PXUQTDZNOHRWLI-OXUVVOBNSA-O
COLLISIONENERGY: 
FORMULA: C23H25O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100347; CAS 18470-06-9; CHEMSPIDER 391785; KEGG C12140; KNAPSACK C00006735; PUBCHEM CID;
Comment: PrecursorMz=493.13457, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
287.0582	122
315.0533	204
331.0827	999
493.1346	193

NAME: Peonidin-3-O-beta-D-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 463.12401
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)4)cc(cc4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C(CO)3)cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1
INCHIKEY: InChIKey=ZZWPMFROUHHAKY-OUUKCGNVSA-O
COLLISIONENERGY: 
FORMULA: C22H23O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100348; CAS 68795-37-9; CHEMSPIDER 391786; KEGG C12141; KNAPSACK C00006681; PUBCHEM CID;
Comment: PrecursorMz=463.12401, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
258.0547	110
286.0496	294
301.0717	999
463.124	175

NAME: Datiscin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(O2)c(c(O)1)cccc1)=O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=BJJCTXDEJUWVIC-QHWHWDPRSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100349; CAS 16310-92-2; CHEMSPIDER 4733447; KNAPSACK C00005131; PUBCHEM CID;
Comment: PrecursorMz=595.16626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
71.0505	47
85.0295	89
111.0089	14
121.0294	17
129.0564	33
133.0293	14
147.0609	10
153.0195	25
165.0192	34
213.0553	25
231.0682	12
241.0501	31
269.0456	15
287.0553	999
288.0595	12
449.107	56
595.1663	18

NAME: Flavanomarein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 451.12401
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)c(O)c(O2)c(c4)C(=O)CC2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1
INCHIKEY: InChIKey=DGGOLFCPSUVVHX-RTHJTPBESA-N
COLLISIONENERGY: 
FORMULA: C21H22O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100351; CAS 577-38-8; CHEMSPIDER 91962; KNAPSACK C00008282; PUBCHEM CID;
Comment: PrecursorMz=451.12401, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 22
79.018	26
89.0387	50
107.0152	30
107.0511	19
117.034	87
125.0236	35
135.0444	95
145.029	133
153.0179	386
163.0395	434
169.0645	16
179.0354	62
197.0577	43
225.0536	48
243.0645	20
253.0478	41
271.06	93
274.0475	26
288.0583	17
289.0696	999
290.0739	19
451.124	12

NAME: Fortunellin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 593.187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O5)C(C(O)C(O)C(CO)5)OC(O4)C(O)C(O)C(O)C(C)4)OC(=C2)c(c1)ccc(OC)c1
INCHI: InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=MLWDGPFGTFOLRJ-CUVHLRMHSA-N
COLLISIONENERGY: 
FORMULA: C28H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100352; CAS 20633-93-6; CHEMSPIDER 16498777; KNAPSACK C00004206; PUBCHEM CID;
Comment: PrecursorMz=593.187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
285.077	999
593.187	148

NAME: Gossypin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 481.09819
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c(O)4)c(O2)c(c(O)c4)C(=O)C(O)=C(c(c3)cc(O)c(O)c3)2
INCHI: InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
INCHIKEY: InChIKey=SJRXVLUZMMDCNG-KKPQBLLMSA-N
COLLISIONENERGY: 
FORMULA: C21H20O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100353; CAS 652-78-8; CHEMSPIDER 16498787; KEGG C10051; KNAPSACK C00005690; PUBCHEM CID;
Comment: PrecursorMz=481.09819, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
99.5107	51
169.0117	86
245.0427	54
319.0454	999
481.0982	342

NAME: Hesperidin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.19756
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
INCHI: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIKEY: InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N
COLLISIONENERGY: 
FORMULA: C28H34O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100354; CAS 520-26-3; CHEMSPIDER 10176; KEGG C09755; KNAPSACK C00000970; PUBCHEM CID;
Comment: PrecursorMz=611.19756, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 18
71.0507	172
85.0299	253
129.0564	112
153.0198	349
177.056	259
179.0358	65
195.0307	104
219.0307	47
245.0454	43
263.0567	62
303.0877	999
345.0984	65
369.0991	41
413.1249	69
431.1354	75
449.1454	171
465.1396	115
611.1976	62

NAME: Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C5C)C(C(C(C5O)O)O)OC(C4O)C(OC(C4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
INCHIKEY: InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100355; CAS 17353-03-6; CHEMSPIDER 4588328; KNAPSACK C00005197; PUBCHEM CID;
Comment: PrecursorMz=595.16626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
287.0559	999
595.1663	78

NAME: Acaciin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 593.187
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(=C2)c(c1)ccc(OC)c1
INCHI: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIKEY: InChIKey=YFVGIJBUXMQFOF-PJOVQGMDSA-N
COLLISIONENERGY: 
FORMULA: C28H32O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100356; CAS 480-36-4; CHEMSPIDER 4475957; KNAPSACK C00004205; PUBCHEM CID;
Comment: PrecursorMz=593.187, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
242.0597	50
270.0538	52
285.077	999
447.1298	237
593.187	150

NAME: Luteolin-3',7-di-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.16118
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C1CO)C(Oc(c5)cc(O2)c(c5O)C(C=C2c(c3)ccc(c(OC(O4)C(C(C(C4CO)O)O)O)3)O)=O)C(C(C1O)O)O
INCHI: InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
INCHIKEY: InChIKey=BISZYPSIZGKOFA-IPOZFMEPSA-N
COLLISIONENERGY: 
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100357; CAS 52187-80-1; CHEMSPIDER 4590322; KNAPSACK C00004290; PUBCHEM CID;
Comment: PrecursorMz=611.16118, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
153.0186	21
287.0554	999
288.0587	12
449.1074	439
611.1612	265

NAME: Luteolin-4'-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)c(O)cc(c4)C(=C2)Oc(c3)c(c(O)cc(O)3)C(=O)2
INCHI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=UHNXUSWGOJMEFO-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100358; CAS 6920-38-3; CHEMSPIDER 4477503; KNAPSACK C00004276; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
135.046	32
153.0203	100
287.0563	999
449.1084	144

NAME: Marein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 451.12401
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c(O)c(O)c(c3)C(=O)C=Cc(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=XGEYXJDOVMEJNG-HTFDPZBKSA-N
COLLISIONENERGY: 
FORMULA: C21H22O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100359; CAS 535-96-6; CHEMSPIDER 4945457; KNAPSACK C00007893; PUBCHEM CID;
Comment: PrecursorMz=451.12401, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 15
85.0298	36
89.0399	43
117.0349	78
125.0242	33
135.0458	102
145.0298	116
153.0197	356
163.0401	414
179.0361	59
197.0612	40
225.0566	46
253.0509	37
271.0612	93
289.0707	999
451.124	53

NAME: Maritimein; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10836
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)c(O)c(o2)c(c4)c(=O)c(=Cc(c3)cc(O)c(O)c3)2
INCHI: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=SYRURBPRFQUYQS-RHEJLWEFSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100360; CAS 490-54-0; CHEMSPIDER 4952802; KNAPSACK C00008050; PUBCHEM CID;
Comment: PrecursorMz=449.10836, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
153.0196	164
161.0251	90
185.061	46
213.0567	48
231.067	65
241.0505	88
287.0546	999
449.1084	41

NAME: Neodiosmin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.18191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C(O)4)(OC([H])(C(O)5)OC(C)C(O)C(O)5)C(OC(CO)C4O)Oc(c3)cc(c(c(O)3)2)OC(=CC(=O)2)c(c1)ccc(c1O)OC
INCHI: InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=VCCNKWWXYVWTLT-CYZBKYQRSA-N
COLLISIONENERGY: 
FORMULA: C28H32O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100361; CAS 38665-01-9; KNAPSACK C00004508;
Comment: PrecursorMz=609.18191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
286.0486	246
301.0719	999
609.1819	167

NAME: Ononin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 431.13418
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c4)ccc(c4)C(=C3)C(=O)c(c2)c(O3)cc(c2)O[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)1
INCHI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
INCHIKEY: InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N
COLLISIONENERGY: 
FORMULA: C22H22O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100362; CAS 486-62-4; CHEMSPIDER 391135; KEGG C10509; KNAPSACK C00002553; PUBCHEM CID;
Comment: PrecursorMz=431.13418, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
197.062	54
213.0932	65
226.0646	55
237.0564	73
253.0519	75
254.0599	73
269.0813	999
431.1342	64

NAME: Poncirin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.20265
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(O)(c3)c(C(=O)2)c(cc3O[C@H](O5)[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)5)O[C@H](O4)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)4)O[C@@H](C2)c(c1)ccc(OC)c1
INCHI: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=NLAWPKPYBMEWIR-SKYQDXIQSA-N
COLLISIONENERGY: 
FORMULA: C28H34O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100363; CAS 14941-08-3; CHEMSPIDER 390894; KEGG C09830; KNAPSACK C00000995; PUBCHEM CID;
Comment: PrecursorMz=595.20265, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
71.051	80
85.0292	157
129.0565	78
135.0823	35
153.0197	608
161.062	157
195.03	82
219.0305	36
263.0555	34
287.0923	999
329.1025	49
397.1268	36
415.1381	33
431.1361	31
433.1499	73
449.1442	79
595.2026	34

NAME: Sissotrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 447.12909
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c4)ccc(c4)C(=C3)C(=O)c(c(O)2)c(O3)cc(c2)O[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)1
INCHI: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
INCHIKEY: InChIKey=LFEUICHQZGNOHD-RECXWPGBSA-N
COLLISIONENERGY: 
FORMULA: C22H22O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100364; CAS 5928-26-7; CHEMSPIDER 4444343; KEGG C05376; KNAPSACK C00010112; PUBCHEM CID;
Comment: PrecursorMz=447.12909, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
79.0282	148
90.5178	235
90.5362	137
98.5224	166
99.5246	701
100.5191	505
105.0848	308
111.0335	328
112.0327	133
167.0941	366
193.1125	165
235.1256	999
447.1291	141

NAME: Spiraeoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.10327
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)c(O)cc(c4)C(O2)=C(O)C(=O)c(c(O)3)c(cc(O)c3)2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
INCHIKEY: InChIKey=OIUBYZLTFSLSBY-HMGRVEAOSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100365; CAS 20229-56-5; CHEMSPIDER 4478811; KNAPSACK C00005387; PUBCHEM CID;
Comment: PrecursorMz=465.10327, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
109.0287	12
111.0108	14
121.029	14
137.0249	47
153.0194	67
163.0414	11
165.0199	36
183.0435	11
201.0563	28
229.052	66
257.0468	39
274.0504	13
285.0397	14
303.0508	999
304.0547	17
465.1033	160

NAME: Syringetin-3-O-galactoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 509.12949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
INCHI: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17+,19+,20-,23+/m1/s1
INCHIKEY: InChIKey=JMFWYRWPJVEZPV-UOCKATJYSA-N
COLLISIONENERGY: 
FORMULA: C23H24O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100366; CAS 55025-56-4; CHEMSPIDER 16736531; KNAPSACK C00005776; PUBCHEM CID;
Comment: PrecursorMz=509.12949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
85.0297	34
91.0404	26
139.0399	22
153.0206	55
153.0557	38
165.0198	24
258.0539	51
259.0612	21
286.0483	47
287.0577	74
291.087	22
303.0509	24
315.0513	31
331.0481	47
332.0551	24
347.0768	999
509.1295	22

NAME: Syringetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 509.12949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
INCHI: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
INCHIKEY: InChIKey=JMFWYRWPJVEZPV-AVGVHVDKSA-N
COLLISIONENERGY: 
FORMULA: C23H24O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100367; CAS 40039-49-4; CHEMSPIDER 16736532; KNAPSACK C00005777; PUBCHEM CID;
Comment: PrecursorMz=509.12949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 29
69.0349	15
85.0293	60
97.0298	25
109.0292	10
127.042	14
139.0406	23
145.0509	11
153.0196	59
153.056	37
165.0204	25
181.0525	13
229.0502	14
244.0378	11
257.0478	15
258.0545	51
259.0606	20
269.0447	14
285.0409	19
286.0485	46
287.0563	72
291.0881	20
303.052	24
314.0421	13
315.0511	29
331.0451	47
332.0546	30
347.0755	999
348.0827	15
509.1295	19

NAME: Tiliroside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.14513
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)cc(O2)c(C(C(OC(C5O)OC(C(C5O)O)COC(=O)C=Cc(c4)ccc(O)c4)=C2c(c3)ccc(c3)O)=O)c(O)1
INCHI: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
INCHIKEY: InChIKey=DVGGLGXQSFURLP-VWMSDXGPSA-N
COLLISIONENERGY: 
FORMULA: C30H26O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100368; CAS 20316-62-5; CHEMSPIDER 4478707; KNAPSACK C00005851; PUBCHEM CID;
Comment: PrecursorMz=595.14513, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
119.0505	98
147.0459	999
165.0568	47
287.0563	304
291.0894	54
309.0992	84
595.1451	41

NAME: Solasodine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.33716
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1)[C@H](CN[C@@](O6)1[C@@H](C)[C@@]([C@]6([H])2)([H])[C@](C5)(C)[C@@]([C@]([C@@](C5)([H])3)([H])CC=C(C4)[C@]3(C)CC[C@@H]4O)([H])C2)C
INCHI: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
INCHIKEY: InChIKey=KWVISVAMQJWJSZ-VKROHFNGSA-N
COLLISIONENERGY: 
FORMULA: C27H43NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100369; CAS 126-17-0; CHEMSPIDER 391288; KEGG C10822; KNAPSACK C00002264; LIPIDBANK SST0119; LIPIDMAPS LMST01150004; PUBCHEM CID;
Comment: PrecursorMz=414.33716, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
69.0403	85
70.0179	104
79.0258	321
81.5284	92
90.5279	278
99.52	999
100.0217	81
100.5161	188
105.0773	353
111.0279	401
112.0221	126
121.0744	286
175.0376	168
399.0752	97
414.1088	324
414.1886	229

NAME: Vitexin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11344
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)ccc(O)c2)1
INCHI: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIKEY: InChIKey=SGEWCQFRYRRZDC-VPRICQMDSA-N
COLLISIONENERGY: 
FORMULA: C21H20O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100370; CAS 3681-93-4; CHEMSPIDER 4444098; KEGG C01460; KNAPSACK C00001110; PUBCHEM CID;
Comment: PrecursorMz=433.11344, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 15
121.0309	218
255.0691	143
256.0766	121
283.0638	692
284.0718	424
295.0643	163
297.0795	216
313.0744	866
323.0946	198
337.0747	194
367.0856	161
379.0859	121
397.0957	316
415.1061	339
433.1134	999

NAME: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.17135
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [C@H](O1)([C@@H]([C@H]([C@H]([C@@H]1O[C@H]([C@H]5O)[C@@H](O[C@@H]([C@H]5O)CO)c(c2O)c(O3)c(C(C=C(c(c4)ccc(O)c4)3)=O)c(c2)O)O)O)O)C
INCHI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIKEY: InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N
COLLISIONENERGY: 
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100371; CAS 64820-99-1; CHEMSPIDER 4445348; KEGG C12628; KNAPSACK C00006217; PUBCHEM CID;
Comment: PrecursorMz=579.17135, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
283.0629	526
284.0703	224
313.0735	913
337.0731	238
397.0945	319
415.105	377
433.1147	894
579.1713	999

NAME: cis-Nerolidol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 223.20615
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)=CCCC(C)=CCCC(C)(O)C=C
INCHI: InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-
INCHIKEY: InChIKey=FQTLCLSUCSAZDY-KAMYIIQDNA-N
COLLISIONENERGY: 
FORMULA: C15H26O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100372; CAS 3790-78-1; CHEMSPIDER 4512192; PUBCHEM CID;
Comment: PrecursorMz=223.20615, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
73.0643	109
191.0455	477
207.08	999
209.0598	108
223.1143	193
225.0956	115

NAME: Hinokitiol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 165.09153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)C(=C1)C=C(O)C(=O)C=C1
INCHI: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
INCHIKEY: InChIKey=FUWUEFKEXZQKKA-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H12O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100373; CAS 499-44-5; CHEMSPIDER 3485; KEGG C09904; KNAPSACK C00003062; PUBCHEM CID;
Comment: PrecursorMz=165.09153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
69.0541	184
79.039	192
90.5275	238
91.0786	443
98.9888	147
99.5369	999
100.5336	450
111.0494	231
119.0815	204
147.0849	487
165.0915	123

NAME: Farnesol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 223.20615
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC=C(C)CCC=C(C)CCC=C(C)C
INCHI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
INCHIKEY: InChIKey=CRDAMVZIKSXKFV-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H26O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100374; CAS 4602-84-0; CHEMSPIDER 392816; KEGG C01493; KNAPSACK C00003132; LIPIDBANK IIP0051; LIPIDMAPS LMPR0103010001; PUBCHEM CID;
Comment: PrecursorMz=223.20615, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
73.0697	104
191.0585	519
207.0933	999
209.0748	110
223.13	187
225.1103	124

NAME: Sabinene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 137.13299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)[C@@](C2)(C1)[C@@H]([C@@](=C)C2)1
INCHI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
INCHIKEY: InChIKey=NDVASEGYNIMXJL-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C10H16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100375; CAS 3387-41-5; CHEMSPIDER 17769; KEGG C16777; KNAPSACK C00000857; PUBCHEM CID;
Comment: PrecursorMz=137.13299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
66.0836	98
94.0934	467
122.1034	515
137.133	999

NAME: Sabinene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 137.13299
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(C)[C@@](C2)(C1)[C@@H]([C@@](=C)C2)1
INCHI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
INCHIKEY: InChIKey=NDVASEGYNIMXJL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100376; CAS 3387-41-5; CHEMSPIDER 17769; KEGG C16777; KNAPSACK C00000857; PUBCHEM CID;
Comment: PrecursorMz=137.13299, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
65.0739	154
66.0822	471
77.0802	102
94.0918	999
122.1019	244
137.133	59

NAME: Cysteinylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.04901
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CNC(=O)C(N)CS
INCHI: InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1
INCHIKEY: InChIKey=ZUKPVRWZDMRIEO-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C5H10N2O3S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100377; CAS 19246-18-5; CHEMSPIDER 388596; KEGG C01419; PUBCHEM CID;
Comment: PrecursorMz=179.04901, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
58.9947	94
76.0217	999
96.8967	163
116.0155	211
137.9226	290
144.0106	125
162.0198	277
179.049	77

NAME: S-Adenosyl-L-methionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 399.14503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
INCHIKEY: InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-N
COLLISIONENERGY: 
FORMULA: C15H22N6O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100378; CAS 29908-03-0; CHEMSPIDER 31982; KEGG C00019; KNAPSACK C00007347; PUBCHEM CID;
Comment: PrecursorMz=399.14503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
97.0286	660
102.055	301
136.063	875
250.0945	999
298.0972	237
399.145	241

NAME: alpha-Methyl-DL-histidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 170.09292
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C)(N)Cc(c1)ncn1
INCHI: InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)
INCHIKEY: InChIKey=HRRYYCWYCMJNGA-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C7H11N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100379; CAS 587-20-2; CHEMSPIDER 3598122; PUBCHEM CID;
Comment: PrecursorMz=170.09292, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
80.0509	115
82.0541	99
83.0621	52
97.0775	127
107.0617	207
124.0872	999
170.0929	245

NAME: 3-Hydroxy-3-methylglutaric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 163.06062
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(C)(O)CC(O)=O
INCHI: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIKEY: InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H10O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100380; CAS 503-49-1; CHEMSPIDER 1600; KEGG C03761; KNAPSACK C00001187; PUBCHEM CID;
Comment: PrecursorMz=163.06062, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
73.0474	361
99.0447	267
103.0396	300
127.0376	243
133.0502	999
149.0448	582
163.0606	639

NAME: N,N-Dimethylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CN(C)CC(O)=O
INCHI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIKEY: InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100381; CAS 1118-68-9; CHEMSPIDER 653; KEGG C01026; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
58.0664	608
104.0711	999

NAME: N,N-Dimethylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CN(C)CC(O)=O
INCHI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIKEY: InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100382; CAS 1118-68-9; CHEMSPIDER 653; KEGG C01026; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
58.0652	999
104.0711	255

NAME: Gentisic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 155.03441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)cc(C(O)=O)c(O)c1
INCHI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIKEY: InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100383; CAS 490-79-9; CHEMSPIDER 3350; KEGG C00628; KNAPSACK C00002648; PUBCHEM CID;
Comment: PrecursorMz=155.03441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
67.9333	74
81.0317	247
85.9416	84
92.9659	97
98.982	877
99.51	133
109.0261	182
113.9367	101
113.9587	81
137.0189	999
155.0344	76

NAME: Trimethylamine N-oxide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 76.07621
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C[N+1](C)(C)[O-1]
INCHI: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
INCHIKEY: InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C3H9NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100384; CAS 1184-78-7; CHEMSPIDER 1113; KEGG C01104; PUBCHEM CID;
Comment: PrecursorMz=76.07621, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
58.0667	560
59.0736	220
60.0462	85
76.0762	999

NAME: L-3-Methylhistidine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 170.09292
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)Cc(c1)n(C)cn1
INCHI: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIKEY: InChIKey=JDHILDINMRGULE-LURJTMIESA-N
COLLISIONENERGY: 
FORMULA: C7H11N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100385; CAS 368-16-1; CHEMSPIDER 58494; KEGG C01152; PUBCHEM CID;
Comment: PrecursorMz=170.09292, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
95.0625	337
96.0697	999
97.0779	205
109.0779	568
126.1051	213
170.0929	740

NAME: DL-5-Hydroxylysine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 163.10824
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCC(O)CCC(N)C(O)=O
INCHI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIKEY: InChIKey=YSMODUONRAFBET-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C6H14N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100386; CAS 1190-94-9; CHEMSPIDER 1002; PUBCHEM CID;
Comment: PrecursorMz=163.10824, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
74.0246	141
82.0658	793
100.0762	338
128.0711	999
133.0522	200
145.0987	231
149.0453	133
163.063	125
163.1082	179

NAME: DL-3-Aminoisobutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCC(C)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIKEY: InChIKey=QCHPKSFMDHPSNR-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100387; CAS 144-90-1; CHEMSPIDER 58481; KEGG C05145; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
86.0594	647
104.0711	999

NAME: D-Alloisoleucine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 132.10242
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC[C@H](C)[C@@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
INCHIKEY: InChIKey=AGPKZVBTJJNPAG-CRCLSJGQSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100388; CAS 1509-35-9; CHEMSPIDER 85019; KEGG C06418; PUBCHEM CID;
Comment: PrecursorMz=132.10242, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
69.0709	176
86.0954	999
132.1024	95

NAME: L-2-Aminobutyric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.07113
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC[C@H](N)C(O)=O
INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
INCHIKEY: InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-N
COLLISIONENERGY: 
FORMULA: C4H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100389; CAS 1492-24-6; CHEMSPIDER 72524; KEGG C02356; LIPIDMAPS LMFA01100034; PUBCHEM CID;
Comment: PrecursorMz=104.07113, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
58.0662	999
99.5102	64
104.0711	295

NAME: D-2-Aminoadipic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.0766
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CCCC(N)C(O)=O
INCHI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1
INCHIKEY: InChIKey=OYIFNHCXNCRBQI-SCSAIBSYSA-N
COLLISIONENERGY: 
FORMULA: C6H11NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100390; CAS 7620-28-2; CHEMSPIDER 145155; KAPPAVIEW KPC00658; KNAPSACK C00007393; PUBCHEM CID;
Comment: PrecursorMz=162.0766, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
70.0658	114
98.0608	999
116.0714	343
144.067	304
162.0766	154

NAME: L-Carnosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 227.11439
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
INCHI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIKEY: InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N
COLLISIONENERGY: 
FORMULA: C9H14N4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100391; CAS 305-84-0; CHEMSPIDER 388363; KEGG C00386; PUBCHEM CID;
Comment: PrecursorMz=227.11439, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
83.0611	128
93.0459	107
95.0616	110
110.0721	999
122.0726	131
156.0779	321
164.0833	105
181.1098	77
210.0882	207
227.1144	149

NAME: L-Anserine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 241.13003
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)n(C)cn1
INCHI: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIKEY: InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N
COLLISIONENERGY: 
FORMULA: C10H16N4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100392; CAS 584-85-0; CHEMSPIDER 100482; KEGG C01262; PUBCHEM CID;
Comment: PrecursorMz=241.13003, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
95.0617	231
96.0696	421
97.0777	124
109.0776	961
126.1046	298
153.0686	187
170.0946	406
224.1054	90
241.13	999

NAME: Cysteine S-sulfate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 201.98437
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: N[C@H](C(O)=O)CSS(O)(=O)=O
INCHI: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIKEY: InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N
COLLISIONENERGY: 
FORMULA: C3H7NO5S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100393; CAS 1637-71-4; CHEMSPIDER 102939; KEGG C05824; PUBCHEM CID;
Comment: PrecursorMz=201.98437, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
74.0068	514
120.0116	999
201.9844	130

NAME: 5,6-Dihydrouracil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 115.05073
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C1)NC(=O)NC1
INCHI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
INCHIKEY: InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C4H6N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100394; CAS 504-07-4; CHEMSPIDER 629; KAPPAVIEW KPC00469; KEGG C00429; PUBCHEM CID;
Comment: PrecursorMz=115.05073, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
55.0205	48
70.0293	109
72.0452	118
73.0482	33
73.9313	63
87.048	50
98.0239	105
99.5091	64
115.0507	999

NAME: N-Acetyl-DL-aspartic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.05587
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)NC(CC(O)=O)C(O)=O
INCHI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)
INCHIKEY: InChIKey=OTCCIMWXFLJLIA-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C6H9NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100395; CAS 2545-40-6; CHEMSPIDER 58576; KEGG C01042; PUBCHEM CID;
Comment: PrecursorMz=176.05587, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
70.0284	91
71.0099	11
74.0233	715
75.0258	11
88.0383	999
89.0506	11
90.5054	14
98.0214	24
99.0084	61
99.511	20
116.0337	365
130.0476	159
134.0437	992
135.0557	11
158.0445	161
176.0559	48

NAME: O-Acetyl-L-carnitine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 204.12355
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)O[C@H](CC(O)=O)C[N+1](C)(C)C
INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1
INCHIKEY: InChIKey=RDHQFKQIGNGIED-MRVPVSSYSA-O
COLLISIONENERGY: 
FORMULA: C9H18NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100396; CAS 14992-62-2; CHEMSPIDER 388815; KEGG C02571; PUBCHEM CID;
Comment: PrecursorMz=204.12355, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
85.0299	999
145.0539	142
204.1236	337

NAME: Glycyl-L-proline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 173.09259
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NCC(=O)N(C1)C(CC1)C(O)=O
INCHI: InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
INCHIKEY: InChIKey=KZNQNBZMBZJQJO-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C7H12N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100397; CAS 704-15-4; CHEMSPIDER 2282246; PUBCHEM CID;
Comment: PrecursorMz=173.09259, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
70.0664	622
116.0708	999
173.0926	326

NAME: N-Tigloylglycine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 158.08169
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC=C(C)C(=O)NCC(O)=O
INCHI: InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIKEY: InChIKey=WRUSVQOKJIDBLP-HWKANZROSA-N
COLLISIONENERGY: 
FORMULA: C7H11NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100398; CAS 35842-45-6; CHEMSPIDER 4945715; PUBCHEM CID;
Comment: PrecursorMz=158.08169, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
55.0551	95
82.9897	6
83.0142	7
83.0492	999
98.9613	5
99.5114	8
106.9914	7
116.9775	11
158.0817	22

NAME: (-)-Riboflavin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.14608
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O)C(O)C(O)CN(c21)C(=N3)C(C(=O)NC(=O)3)=Nc(cc(C)c(C)c2)1
INCHI: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIKEY: InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N
COLLISIONENERGY: 
FORMULA: C17H20N4O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100399; CAS 83-88-5; CHEMSPIDER 431981; KEGG C00255; KNAPSACK C00001552; PUBCHEM CID;
Comment: PrecursorMz=377.14608, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
172.0888	361
198.0686	277
243.0895	717
377.1461	999

NAME: D-(+)-Pantothenic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.11847
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(O)=O
INCHI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIKEY: InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N
COLLISIONENERGY: 
FORMULA: C9H17NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100400; CAS 79-83-4; CHEMSPIDER 6361; KAPPAVIEW KPC00867; KEGG C00864; KNAPSACK C00001550; PUBCHEM CID;
Comment: PrecursorMz=220.11847, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
67.0553	101
70.0301	141
85.0659	132
90.0556	999
95.0499	107
98.0251	255
116.0361	152
124.0771	255
142.0878	111
184.099	277
202.1093	384
220.1185	633

NAME: Niacinamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 123.05581
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
INCHIKEY: InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H6N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100401; CAS 98-92-0; CHEMSPIDER 911; KAPPAVIEW KPC00822; KEGG C00153; KNAPSACK C00000209; PUBCHEM CID;
Comment: PrecursorMz=123.05581, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
78.0356	84
80.0513	371
96.0468	55
123.0558	999

NAME: Niacinamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 123.05581
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c1)cncc1
INCHI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
INCHIKEY: InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H6N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100402; CAS 98-92-0; CHEMSPIDER 911; KAPPAVIEW KPC00822; KEGG C00153; KNAPSACK C00000209; PUBCHEM CID;
Comment: PrecursorMz=123.05581, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 5
78.0342	365
79.0417	53
80.0498	999
96.0446	109
123.0558	262

NAME: Oxypurinol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 153.04122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(n1)nc(n2)c(cn2)c(O)1
INCHI: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIKEY: InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H4N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100403; CAS 2465-59-0; CHEMSPIDER 4483; KEGG C07599; PUBCHEM CID;
Comment: PrecursorMz=153.04122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
80.0132	57
110.0356	121
135.0298	73
136.015	999
153.0412	580

NAME: Choline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.10751
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC[N+1](C)(C)C
INCHI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIKEY: InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H14NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100404; CAS 62-49-7; CHEMSPIDER 299; KAPPAVIEW KPC00379; KEGG C00114; KNAPSACK C00007298; PUBCHEM CID;
Comment: PrecursorMz=104.10751, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
60.0827	95
104.1075	999

NAME: Choline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 104.10751
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC[N+1](C)(C)C
INCHI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIKEY: InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H14NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100405; CAS 62-49-7; CHEMSPIDER 299; KAPPAVIEW KPC00379; KEGG C00114; KNAPSACK C00007298; PUBCHEM CID;
Comment: PrecursorMz=104.10751, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
58.0658	191
60.0815	381
104.1075	999

NAME: Kynurenic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 190.05039
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)nc(c2)c(ccc2)c(O)1
INCHI: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIKEY: InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H7NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100406; CAS 492-27-3; CHEMSPIDER 3712; KEGG C01717; PUBCHEM CID;
Comment: PrecursorMz=190.05039, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
89.0411	274
116.0521	346
144.0459	999
145.052	10
162.058	372
172.0422	210
190.0504	319

NAME: Phosphocholine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 184.07384
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C[N+1](C)(C)CCOP(O)(O)=O
INCHI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
INCHIKEY: InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O
COLLISIONENERGY: 
FORMULA: C5H15NO4P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100407; CAS 3616-04-4; CHEMSPIDER 989; KAPPAVIEW KPC00893; KEGG C00588; KNAPSACK C00007299; PUBCHEM CID;
Comment: PrecursorMz=184.07384, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
71.0742	109
86.097	698
98.9852	351
125.001	689
184.0738	999

NAME: Glycocyamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.06162
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=N)NCC(O)=O
INCHI: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIKEY: InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C3H7N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100408; CAS 352-97-6; CHEMSPIDER 743; KEGG C00581; PUBCHEM CID;
Comment: PrecursorMz=118.06162, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
72.0568	546
73.0406	116
76.0402	529
101.0358	500
118.0616	999

NAME: Trigonelline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.05548
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C[n+1](c1)cc(cc1)C([O-1])=O
INCHI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
INCHIKEY: InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100409; CAS 535-83-1; CHEMSPIDER 5369; KEGG C01004; KNAPSACK C00001555; PUBCHEM CID;
Comment: PrecursorMz=138.05548, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
78.0369	74
92.0526	311
94.0683	311
138.0555	999

NAME: Trigonelline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.05548
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C[n+1](c1)cc(cc1)C([O-1])=O
INCHI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
INCHIKEY: InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100410; CAS 535-83-1; CHEMSPIDER 5369; KEGG C01004; KNAPSACK C00001555; PUBCHEM CID;
Comment: PrecursorMz=138.05548, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 9
65.039	357
67.0507	105
78.0342	458
79.0415	250
92.0496	999
93.0575	366
94.0654	838
110.0602	97
138.0555	342

NAME: 1-Methylnicotinamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 137.07146
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c1)c[n+1](C)cc1
INCHI: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
INCHIKEY: InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O
COLLISIONENERGY: 
FORMULA: C7H9N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100411; CAS 3106-60-3; CHEMSPIDER 444; KEGG C02918; PUBCHEM CID;
Comment: PrecursorMz=137.07146, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
78.037	93
92.0527	191
94.0681	466
137.0715	999

NAME: 1-Methylnicotinamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 137.07146
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)c(c1)c[n+1](C)cc1
INCHI: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
INCHIKEY: InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O
COLLISIONENERGY: 30
FORMULA: C7H9N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100412; CAS 3106-60-3; CHEMSPIDER 444; KEGG C02918; PUBCHEM CID;
Comment: PrecursorMz=137.07146, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 9
65.0396	213
67.0538	113
78.0349	460
79.0422	293
92.0505	510
93.0583	282
94.0662	999
96.0446	109
137.0715	261

NAME: 1,3-Dimethyluric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 197.06744
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(N1)NC(N(C)2)=C1C(=O)N(C)C(=O)2
INCHI: InChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3
INCHIKEY: InChIKey=XNSYLGPLANWBHH-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H8N4O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100413; CAS 944-73-0; CHEMSPIDER 63527; PUBCHEM CID;
Comment: PrecursorMz=197.06744, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
57.0459	57
67.0302	32
69.0457	29
112.052	104
140.047	83
142.0621	130
152.0461	27
169.0726	431
197.0674	999

NAME: ParaXanthine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07252
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(N1)N(C)C(=O)c(n(C)2)c(nc2)1
INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIKEY: InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100414; CAS 611-59-6; CHEMSPIDER 4525; KEGG C13747; PUBCHEM CID;
Comment: PrecursorMz=181.07252, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
55.0316	14
67.0313	43
69.0466	85
96.0575	84
97.0417	17
124.0522	999
142.0635	17
163.0631	14
181.0725	935

NAME: 3-Methylxanthine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 167.05687
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(N1)N(C)c(n2)c(nc2)C(=O)1
INCHI: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIKEY: InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C6H6N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100415; CAS 1076-22-8; CHEMSPIDER 63805; KEGG C16357; PUBCHEM CID;
Comment: PrecursorMz=167.05687, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
69.0459	68
94.0422	48
96.0565	152
123.0682	67
124.0517	493
133.0145	33
149.0473	242
167.0569	999

NAME: DL-3,4-Dihydroxymandelic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 185.04497
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(O)c(c1)cc(O)c(O)c1
INCHI: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
INCHIKEY: InChIKey=RGHMISIYKIHAJW-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C8H8O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100416; CAS 775-01-9; CHEMSPIDER 77371; KEGG C05580; PUBCHEM CID;
Comment: PrecursorMz=185.04497, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
98.9341	682
99.482	108
99.9418	999
126.8614	105
143.858	364
143.9169	280
184.8727	132

NAME: 4-Hydroxybenzoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 139.03949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)ccc(c1)C(O)=O
INCHI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIKEY: InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C7H6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100417; CAS 99-96-7; CHEMSPIDER 132; KEGG C00156; KNAPSACK C00000856; PUBCHEM CID;
Comment: PrecursorMz=139.03949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
57.9624	58
90.5458	80
97.9979	279
99.0062	999
99.5551	292
100.5533	111
111.068	118
112.0676	64
117.0255	40
139.0395	42

NAME: 4-Pyridoxic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 184.06096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCc(c1)c(C(O)=O)c(O)c(C)n1
INCHI: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIKEY: InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100418; CAS 82-82-6; CHEMSPIDER 6467; KEGG C00847; PUBCHEM CID;
Comment: PrecursorMz=184.06096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
65.04	123
92.0507	88
120.0459	65
138.0564	77
148.0398	999
166.0498	786
184.061	261

NAME: 4-Pyridoxic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 184.06096
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCc(c1)c(C(O)=O)c(O)c(C)n1
INCHI: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIKEY: InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H9NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100419; CAS 82-82-6; CHEMSPIDER 6467; KEGG C00847; PUBCHEM CID;
Comment: PrecursorMz=184.06096, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 6
65.0396	882
92.0497	428
110.0609	118
120.045	246
122.0239	135
148.0396	999

NAME: N-Acetyl-DL-glutamic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 190.07152
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC(=O)NC(CCC(O)=O)C(O)=O
INCHI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIKEY: InChIKey=RFMMMVDNIPUKGG-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C7H11NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100420; CAS 5817-08-3; CHEMSPIDER 64077; KAPPAVIEW KPC00801; KEGG C00624; PUBCHEM CID;
Comment: PrecursorMz=190.07152, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 19
56.0497	17
70.0105	19
73.0473	15
79.0161	34
81.5159	12
84.0439	909
85.0275	14
90.523	26
99.5093	16
102.0538	214
130.049	999
133.0143	61
133.9332	11
144.0642	46
148.0596	176
149.0448	91
151.0231	38
172.0606	75
190.0715	25

NAME: 3,5-Dibromo-L-tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 337.90271
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)[C@@H](N)Cc(c1)cc(Br)c(O)c(Br)1
INCHI: InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
INCHIKEY: InChIKey=COESHZUDRKCEPA-ZETCQYMHSA-N
COLLISIONENERGY: 
FORMULA: C9H9Br2NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100421; CAS 300-38-9; CHEMSPIDER 60854; KEGG C03224; PUBCHEM CID;
Comment: PrecursorMz=337.90271, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
133.0526	164
134.0613	166
171.9534	287
212.9804	786
278.8678	148
291.8989	999
337.9027	268

NAME: 3-Chloro-L-tyrosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 216.04272
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(N)Cc(c1)cc(Cl)c(O)c1
INCHI: InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIKEY: InChIKey=ACWBBAGYTKWBCD-ZETCQYMHSA-N
COLLISIONENERGY: 
FORMULA: C9H10ClNO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100422; CAS 7423-93-0; CHEMSPIDER 99636; PUBCHEM CID;
Comment: PrecursorMz=216.04272, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
106.0662	123
125.0168	209
129.0109	142
134.061	283
135.0687	475
153.0109	212
157.0058	278
170.038	999
181.0066	107
199.0165	236
216.0427	138

NAME: N,N-Dimethylformamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 74.06056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [H]C(=O)N(C)C
INCHI: InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
INCHIKEY: InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C3H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100423; CAS 68-12-2; CHEMSPIDER 5993; KEGG C03134; PUBCHEM CID;
Comment: PrecursorMz=74.06056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
74.0606	999
90.5199	23
99.5101	32

NAME: N,N-Dimethylformamide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 74.06056
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [H]C(=O)N(C)C
INCHI: InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
INCHIKEY: InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C3H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100424; CAS 68-12-2; CHEMSPIDER 5993; KEGG C03134; PUBCHEM CID;
Comment: PrecursorMz=74.06056, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 2
74.0014	25
74.0606	999

NAME: S-Sulforaphene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.02035
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCC=CS(C)=O
INCHI: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
INCHIKEY: InChIKey=QKGJFQMGPDVOQE-HWKANZRONA-N
COLLISIONENERGY: 
FORMULA: C6H9NOS2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100425; CAS 592-95-0; CHEMSPIDER 4938389; PUBCHEM CID;
Comment: PrecursorMz=176.02035, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
78.0356	535
85.0124	555
87.028	719
103.0232	327
112.0231	936
176.0204	999

NAME: But-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 412.0138
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C=CCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
INCHIKEY: InChIKey=PLYQBXHVYUJNQB-BZVDQRPCSA-N
COLLISIONENERGY: 
FORMULA: C11H19NO9S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100426; CAS 19041-09-9; CHEMSPIDER 7827543; KEGG C08415; KNAPSACK C00007586; PUBCHEM CID;
Comment: PrecursorMz=412.0138, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
98.9568	833
99.4915	187
105.0457	104
121.0397	213
122.9314	93
158.9632	392
314.8909	373
331.9902	695
411.006	423
411.0872	999
411.9225	377
412.0154	469
412.0853	323

NAME: (2R)-2-Hydroxybut-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 428.00872
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C=CC(O)CC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1
INCHIKEY: InChIKey=MYHSVHWQEVDFQT-KBHNZSCUSA-N
COLLISIONENERGY: 
FORMULA: C11H19NO10S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100427; CAS 585-95-5; CHEMSPIDER 7850688; KEGG C08425; KNAPSACK C00001486; PUBCHEM CID;
Comment: PrecursorMz=428.00872, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
98.9655	474
158.9809	395
234.971	201
348.0114	382
371.9337	241
427.0938	999
428.0928	499

NAME: (2S)-2-Hydroxybut-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 428.00872
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C=CC(O)CC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
INCHI: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1
INCHIKEY: InChIKey=MYHSVHWQEVDFQT-QSKOKFRPSA-N
COLLISIONENERGY: 
FORMULA: C11H19NO10S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100428; CAS 19237-18-4; CHEMSPIDER 7851092; PUBCHEM CID;
Comment: PrecursorMz=428.00872, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
98.9603	119
347.9962	264
427.0673	999
428.0087	124
428.0697	506

NAME: 3-(Methylsulfinyl)propylglucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 461.99644
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1SC(CCCS(C)=O)=NOS(O)(=O)=O
INCHI: InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/t6-,8-,9+,10-,11+,24?/m1/s1
INCHIKEY: InChIKey=PHYYADMVYQURSX-GEINXPCQSA-N
COLLISIONENERGY: 
FORMULA: C11H21NO10S3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100429; CAS 554-88-1; CHEMSPIDER 7827545; KEGG C08411; KNAPSACK C00007343; PUBCHEM CID;
Comment: PrecursorMz=461.99644, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
170.0009	144
219.9893	258
246.0134	173
382.0433	999
461.9964	236

NAME: 4-Methylsulfinylbutyl glucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 476.01209
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1SC(CCCCS(C)=O)=NOS(O)(=O)=O
INCHI: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1
INCHIKEY: InChIKey=GMMLNKINDDUDCF-SISVVIKZSA-N
COLLISIONENERGY: 
FORMULA: C12H23NO10S3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100430; CAS 21414-41-5; CHEMSPIDER 7827557; KEGG C08419; KNAPSACK C00007545;C00001481; PUBCHEM CID;
Comment: PrecursorMz=476.01209, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
234.0055	254
260.0299	218
396.0591	999
476.0121	192

NAME: 4-(Methylsulfinyl)but-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 473.99644
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1SC(CCC=CS(C)=O)=NOS(O)(=O)=O
INCHI: InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1
INCHIKEY: InChIKey=ZFLXCZJBYSPSKU-HFUPMICZSA-N
COLLISIONENERGY: 
FORMULA: C12H21NO10S3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100431; CAS 28463-24-3; CHEMSPIDER 4444582; KEGG C08420; KNAPSACK C00001481; PUBCHEM CID;
Comment: PrecursorMz=473.99644, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
79.0185	100
98.9779	162
99.5118	93
102.9558	216
182.0034	181
231.9853	999
258.0187	221
394.0493	773
473.9964	417

NAME: Benzylglucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 448.0138
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1SC(Cc(c2)cccc2)=NOS(O)(=O)=O
INCHI: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
INCHIKEY: InChIKey=QQGLQYQXUKHWPX-BXLHIMNRSA-N
COLLISIONENERGY: 
FORMULA: C14H19NO9S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100432; CAS 499-26-3; CHEMSPIDER 7827528; KEGG C02153; KNAPSACK C00007346; PUBCHEM CID;
Comment: PrecursorMz=448.0138, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
91.0551	165
98.9797	408
99.516	95
105.0714	127
159.003	228
314.9533	186
368.066	999
448.0138	246

NAME: Gluconasturtiin; LC-ESI-QTOF; MS2; CERamp 5-60 V; [M+K]+
PRECURSORMZ: 462.02945
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1SC(CCc(c2)cccc2)=NOS(O)(=O)=O
INCHI: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
INCHIKEY: InChIKey=CKIJIGYDFNXSET-MFIRQCQASA-N
COLLISIONENERGY: 
FORMULA: C15H21NO9S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100433; CAS 499-30-9; CHEMSPIDER 7827541; KEGG C08417; KNAPSACK C00007350; PUBCHEM CID;
Comment: PrecursorMz=462.02945, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
98.9786	999
158.9997	234
188.0432	129
201.0175	109
246.0497	252
262.0256	156
314.9577	94
382.0781	993
462.0294	591

NAME: (2R)-2-Hydroxy-2-phenethylglucosinolate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 478.02437
PRECURSORTYPE: [M+K]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1SC(=NOS(O)(=O)=O)CC(O)c(c2)cccc2
INCHI: InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+/t9-,10-,12-,13+,14-,15+/m1/s1
INCHIKEY: InChIKey=GAPDDBFHNYHZIS-LXFDRBQGSA-N
COLLISIONENERGY: 
FORMULA: C15H21NO10S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100435; CAS 155450-31-0;
Comment: PrecursorMz=478.02437, PrecursorType=[M+K]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
98.975	999
99.5089	239
121.0614	226
158.9923	555
160.0013	218
234.9918	479
371.9684	442
477.9909	250
478.0244	316

NAME: DL-Pipecolinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C1)NCCC1
INCHI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
INCHIKEY: InChIKey=HXEACLLIILLPRG-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C6H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100436; CAS 535-75-1; CHEMSPIDER 388365; KEGG C00408; KNAPSACK C00000210; PUBCHEM CID;
Comment: PrecursorMz=130.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
84.0814	999
130.0868	381

NAME: DL-Pipecolinic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 130.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(C1)NCCC1
INCHI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
INCHIKEY: InChIKey=HXEACLLIILLPRG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C6H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100437; CAS 535-75-1; CHEMSPIDER 388365; KEGG C00408; KNAPSACK C00000210; PUBCHEM CID;
Comment: PrecursorMz=130.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 12
55.0568	5
56.0504	64
67.0547	25
69.0603	13
82.0663	12
83.9932	5
84.0312	6
84.0506	7
84.0818	999
84.6501	5
85.0601	5
130.0868	8

NAME: Lignoceric acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 369.37321
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
INCHI: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
INCHIKEY: InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C24H48O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100438; CAS 557-59-5; CHEMSPIDER 10724; KEGG C08320; KNAPSACK C00001223; LIPIDBANK DFA0024; LIPIDMAPS LMFA01010024; PUBCHEM CID;
Comment: PrecursorMz=369.37321, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
99.5365	77
105.097	999
147.1068	56
369.2571	116

NAME: Cyanidin-3-O-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11344
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C(C)3)cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8,17-19,21,26-28H,1H3,(H3-,22,23,24,25)/p+1/t8-,17-,18+,19+,21-/m0/s1
INCHIKEY: InChIKey=USWXMMRFOWNEOR-VWLKIGRWSA-O
COLLISIONENERGY: 
FORMULA: C21H21O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100439; CAS 768299-10-1; KNAPSACK C00006653;
Comment: PrecursorMz=433.11344, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
137.0254	50
213.0569	45
287.056	999
433.1134	70

NAME: Cerulenin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 224.12864
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CC=CCC=CCCC(=O)[C@@H](O1)[C@H](C(N)=O)1
INCHI: InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
INCHIKEY: InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N
COLLISIONENERGY: 
FORMULA: C12H17NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100440; CAS 17397-89-6; CHEMSPIDER 4445281; KEGG C12058; KNAPSACK C00018711; PUBCHEM CID;
Comment: PrecursorMz=224.12864, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
192.0581	445
207.0937	156
208.0936	999
224.1286	196

NAME: Zearalenone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 319.15452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C2)CCC[C@H](C)OC(=O)c(c(O)1)c(C=CCC2)cc(O)c1
INCHI: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
INCHIKEY: InChIKey=MBMQEIFVQACCCH-QBODLPLBSA-N
COLLISIONENERGY: 
FORMULA: C18H22O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100441; CAS 17924-92-4; CHEMSPIDER 4444897; KEGG C09981; KNAPSACK C00003025; LIPIDMAPS LMPK04000016; PUBCHEM CID;
Comment: PrecursorMz=319.15452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
69.0717	510
157.0669	579
185.0621	932
187.0773	992
203.0729	655
283.1345	999
301.1449	714
319.1545	609

NAME: D,L-Sulforaphane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 178.036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCCCS(C)=O
INCHI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
INCHIKEY: InChIKey=SUVMJBTUFCVSAD-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C6H11NOS2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100442; CAS 4478-93-7; CHEMSPIDER 5157; PUBCHEM CID;
Comment: PrecursorMz=178.036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
71.9899	549
114.0366	999
119.0526	139

NAME: Betaine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C[N+1](C)(C)C
INCHI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
INCHIKEY: InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100443; CAS 107-43-7; CHEMSPIDER 242; KAPPAVIEW KPC00341; KEGG C00719; KNAPSACK C00007291; PUBCHEM CID;
Comment: PrecursorMz=118.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
58.067	76
59.0751	46
118.0868	999

NAME: Betaine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 118.08677
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: [O-1]C(=O)C[N+1](C)(C)C
INCHI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
INCHIKEY: InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C5H11NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100444; CAS 107-43-7; CHEMSPIDER 242; KAPPAVIEW KPC00341; KEGG C00719; KNAPSACK C00007291; PUBCHEM CID;
Comment: PrecursorMz=118.08677, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 3
58.0662	999
59.0743	307
118.0868	829

NAME: Adenosine 3'-monophosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 348.07088
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=LNQVTSROQXJCDD-KQYNXXCUSA-N
COLLISIONENERGY: 
FORMULA: C10H14N5O7P
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100446; CAS 84-21-9; CHEMSPIDER 37610; KEGG C01367; KNAPSACK C00019350; PUBCHEM CID;
Comment: PrecursorMz=348.07088, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
119.0362	61
136.0627	999
348.0709	175

NAME: Quercetin-3-D-xyloside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 435.09271
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1
INCHIKEY: InChIKey=PZZRDJXEMZMZFD-BWYUNELBSA-N
COLLISIONENERGY: 
FORMULA: C20H18O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100447; CAS 549-32-6; CHEMSPIDER 4478823; KNAPSACK C00005370; PUBCHEM CID;
Comment: PrecursorMz=435.09271, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
73.0302	94
111.0092	11
115.0418	11
121.0309	14
137.0252	40
153.0204	54
155.0515	11
165.0214	28
173.0628	10
201.0572	23
229.0525	58
257.0483	29
285.0425	14
303.0519	999
304.0591	17
435.0927	11

NAME: L-Citrulline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.10349
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: NC(=O)NCCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIKEY: InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N
COLLISIONENERGY: 
FORMULA: C6H13N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100448; CAS 372-75-8; CHEMSPIDER 9367; KAPPAVIEW KPC00390; KEGG C00327; KNAPSACK C00001348; PUBCHEM CID;
Comment: PrecursorMz=176.10349, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
70.0655	999
113.0705	623
114.0554	101
115.0866	138
116.0698	82
159.0751	753
176.1035	75

NAME: D(-)-Threose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 121.05006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O[C@H](C1)[C@H](O)C(O)O1
INCHI: InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4?/m1/s1
INCHIKEY: InChIKey=FMAORJIQYMIRHF-BCDHYOAOSA-N
COLLISIONENERGY: 
FORMULA: C4H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100449; CAS 95-43-2; CHEMSPIDER 389850; KEGG C06463; PUBCHEM CID;
Comment: PrecursorMz=121.05006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
77.0297	436
91.0425	394
93.0575	999
121.0501	273

NAME: Petunidin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 317.0661
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(O)c(O)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2
INCHI: InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
INCHIKEY: InChIKey=AFOLOMGWVXKIQL-UHFFFAOYSA-O
COLLISIONENERGY: 
FORMULA: C16H13O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100450; CAS 13270-60-5; CHEMSPIDER 390371; KEGG C08727; PUBCHEM CID;
Comment: PrecursorMz=317.0661, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 14
121.0289	425
177.0177	422
191.0027	434
192.0037	304
192.9998	777
207.0333	940
208.0355	696
209.0297	999
224.0689	358
225.0586	641
257.0491	753
283.0393	377
285.0345	345
317.0661	964

NAME: Cyanidin-3-O-alpha-arabinopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 419.09779
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C3)cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20-/m0/s1
INCHIKEY: InChIKey=KUCVMQMKRICXJC-DEYWJSPQSA-O
COLLISIONENERGY: 
FORMULA: C20H19O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100451; CAS 324533-66-6; KNAPSACK C00006650;
Comment: PrecursorMz=419.09779, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
287.0565	999
419.0978	119

NAME: Peonidin-3-O-beta-galactopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 463.12401
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)4)cc(cc4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C(CO)3)cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1
INCHIKEY: InChIKey=ZZWPMFROUHHAKY-VRRLNDPFSA-O
COLLISIONENERGY: 
FORMULA: C22H23O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100452; CAS 260256-26-6; KNAPSACK C00006680;
Comment: PrecursorMz=463.12401, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
201.0575	69
202.0659	49
229.0534	52
230.0606	53
257.0478	34
258.0557	108
286.0499	297
301.0718	999
463.124	190

NAME: Peonidin-3-O-alpha-arabinopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11344
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c(O)4)cc(cc4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C3)cc(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24)/p+1
INCHIKEY: InChIKey=KRUPPTWQKIEURV-UHFFFAOYNA-O
COLLISIONENERGY: 
FORMULA: C21H21O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100453; CAS 792124-58-4; KNAPSACK C00006679;
Comment: PrecursorMz=433.11344, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
258.0558	113
286.0496	301
301.0719	999
433.1134	171

NAME: Delphinidin-3-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.10327
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
INCHIKEY: InChIKey=XENHPQQLDPAYIJ-PEVLUNPASA-O
COLLISIONENERGY: 
FORMULA: C21H21O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100454; CAS 6906-38-3; CHEMSPIDER 391783; KEGG C12138; KNAPSACK C00006698; PUBCHEM CID;
Comment: PrecursorMz=465.10327, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
229.0512	58
303.0506	999
465.1033	135

NAME: Petunidin-3-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 479.11892
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2
INCHI: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
INCHIKEY: InChIKey=CCQDWIRWKWIUKK-QKYBYQKWSA-O
COLLISIONENERGY: 
FORMULA: C22H23O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100455; CAS 71991-88-3; CHEMSPIDER 391784; KEGG C12139; KNAPSACK C00006722; PUBCHEM CID;
Comment: PrecursorMz=479.11892, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
203.0361	48
217.0519	50
245.0469	66
274.0492	85
302.044	211
317.0669	999
479.1189	166

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 627
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c53)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(O3)c(c1)cc(c(OC(O2)C(C(C(C2CO)O)O)O)c1)O)=O)O
INCHI: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
INCHIKEY: InChIKey=RPVIQWDFJPYNJM-DEFKTLOSSA-N
COLLISIONENERGY: 
FORMULA: C27H30O17
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100456; CAS 29125-80-2; CHEMSPIDER 4478806; KNAPSACK C00005436; PUBCHEM CID;
Comment: PrecursorMz=627, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
85.0323	42
97.0321	30
99.5154	23
111.0187	10
127.042	10
137.0301	18
145.0554	15
165.0235	13
229.0533	25
257.0523	13
302.9315	11
303.0576	999
304.061	17
465.1148	380
466.1357	12
627.1702	33

NAME: Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 581.15061
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C5O)(O)COC(C5O)(OC(C4O)C(OC(C4O)CO)Oc(c2)c([o+1]c(c3)c(c(O)cc3O)2)c(c1)ccc(O)c1O)[H]
INCHI: InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1
INCHIKEY: InChIKey=ZPPQIOUITZSYAO-AOBOYTTNSA-O
COLLISIONENERGY: 
FORMULA: C26H29O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100457; CAS 63525-17-1; CHEMSPIDER 5034738; KNAPSACK C00006657; PUBCHEM CID;
Comment: PrecursorMz=581.15061, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 2
287.0562	999
581.1506	200

NAME: Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.16118
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c(c([o+1]4)c(cc(c(O)5)c(cc(O)c5)4)OC(O2)C(OC(O3)C(C(C(C3CO)O)O)O)C(C(C2CO)O)O)1)c(O)c(O)cc1
INCHI: InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
INCHIKEY: InChIKey=SXYMMDGPXYVCER-WGNLCONDSA-O
COLLISIONENERGY: 
FORMULA: C27H31O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100458; CAS 38820-68-7; CHEMSPIDER 9344547; KEGG C16306; KNAPSACK C00006658; PUBCHEM CID;
Comment: PrecursorMz=611.16118, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
213.0567	11
287.0564	999
288.0616	14
611.1612	210

NAME: Peonidin-3,5-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.17683
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(O)(c(OC)1)ccc(c(c(OC(O5)C(O)C(O)C(O)C5CO)4)[o+1]c(c(c4)2)cc(O)cc2OC(O3)C(O)C(O)C(O)C3CO)c1
INCHI: InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1
INCHIKEY: InChIKey=IPVSUYLZIAYTOK-DPOJTEBASA-O
COLLISIONENERGY: 
FORMULA: C28H33O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100459; CAS 47851-83-2; CHEMSPIDER 4589999; KNAPSACK C00006688; PUBCHEM CID;
Comment: PrecursorMz=625.17683, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
286.0489	134
301.0717	999
463.1255	177
625.1768	263

NAME: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.16118
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C5O)(O)C(C)OC(C5O)OCC(O1)C(C(C(C1Oc(c3)c([o+1]c(c4)c(c(O)cc4O)3)c(c2)cc(c(c2O)O)O)O)O)O
INCHI: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
INCHIKEY: InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O
COLLISIONENERGY: 
FORMULA: C27H31O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100460; CAS 15674-58-5; CHEMSPIDER 4590910; KEGG C16315; KNAPSACK C00006708; PUBCHEM CID;
Comment: PrecursorMz=611.16118, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
229.0499	15
257.045	21
303.0501	999
304.0557	14
465.1014	14
611.1612	256

NAME: Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 597.14553
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C5O)(O)COC(C5O)(OC(C4O)C(OC(C4O)CO)Oc(c2)c([o+1]c(c3)c(c(O)cc3O)2)c(c1)cc(c(c1O)O)O)[H]
INCHI: InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1
INCHIKEY: InChIKey=TWYYVOVDSNRIJM-AFAGGVQESA-O
COLLISIONENERGY: 
FORMULA: C26H29O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100461; CAS 178275-92-8; KNAPSACK C00006704;
Comment: PrecursorMz=597.14553, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
229.0505	20
257.0449	21
303.0499	999
304.049	12
597.1455	203

NAME: Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 743.20343
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c1)(O)c(O)ccc1c(c4OC(C5OC([H])(O6)C(C(C(C6)O)O)O)OC(C(O)C5O)CO)[o+1]c(c2c4)cc(O)cc2OC(O3)C(C(C(C3CO)O)O)O
INCHI: InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1
INCHIKEY: InChIKey=OLBLWNPOURNBCY-MRBLLYQQSA-O
COLLISIONENERGY: 
FORMULA: C32H39O20
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100462; CAS 73036-94-9; KNAPSACK C00006673;
Comment: PrecursorMz=743.20343, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
287.0555	999
449.1078	127
581.1505	59
743.2034	348

NAME: Cyanidin-3-O-[6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 889.24021
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(OC(Oc(c23)cc(cc2[o+1]c(c(c7)cc(c(O)c7)O)c(OC(O5)C(C(C(C(COC(C=Cc(c6)ccc(O)c6)=O)5)O)O)OC(O4)C(C(C(O)C4)O)O)c3)O)C(O)C1O)CO
INCHI: InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1
INCHIKEY: InChIKey=JSYDBTWJIIAZPU-NEVABJEQSA-O
COLLISIONENERGY: 
FORMULA: C41H45O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100463; CAS 763896-30-6; CHEMSPIDER 5034731; KNAPSACK C00006836; PUBCHEM CID;
Comment: PrecursorMz=889.24021, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
287.0553	999
449.1096	106
727.1884	176
889.2402	519

NAME: Cyanidin-3-O-[6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 889.24021
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(OC(Oc(c23)cc(cc2[o+1]c(c(c7)cc(c(O)c7)O)c(OC(O5)C(C(C(C(COC(C=Cc(c6)ccc(O)c6)=O)5)O)O)OC(O4)C(C(C(O)C4)O)O)c3)O)C(O)C1O)CO
INCHI: InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1
INCHIKEY: InChIKey=JSYDBTWJIIAZPU-NEVABJEQSA-O
COLLISIONENERGY: 30
FORMULA: C41H45O22
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100464; CAS 763896-30-6; CHEMSPIDER 5034731; KNAPSACK C00006836; PUBCHEM CID;
Comment: PrecursorMz=889.24021, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 V
Num Peaks: 4
287.0533	999
449.1058	153
727.1838	186
889.2402	16

NAME: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 933.26643
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C(O)5)C(OC(COC(O7)C(O)C(C(C7C)OC(=O)C=Cc(c6)ccc(c6)O)O)C(O)5)Oc(c(c(c4)cc(c(O)c(OC)4)O)3)cc(c([o+1]3)1)c(OC(C(O)2)OC(CO)C(C2O)O)cc(c1)O
INCHI: InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1
INCHIKEY: InChIKey=BXEZTCOKOLHMKY-PJUZUSDESA-O
COLLISIONENERGY: 
FORMULA: C43H49O23
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100465; CAS 106863-71-2; KEGG C16295; KNAPSACK C00006900; PUBCHEM CID;
Comment: PrecursorMz=933.26643, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
302.0457	11
317.0653	999
479.1182	101
771.217	167
933.2664	553

NAME: Safranine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 315.16094
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c4)ccc(c4)[n+1](c21)c(c3)c(cc(C)c(N)3)nc(cc(C)c(N)c2)1
INCHI: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
INCHIKEY: InChIKey=WULISCVZERSMML-UHFFFAOYSA-O
COLLISIONENERGY: 
FORMULA: C20H19N4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100468; CAS 7006-08-8; CHEMSPIDER 2005992; PUBCHEM CID;
Comment: PrecursorMz=315.16094, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
210.1132	233
237.1252	263
238.1325	256
299.143	315
315.1609	999
315.6059	321
315.6922	278

NAME: L-Ethionine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 164.0745
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: CCSCC[C@H](N)C(O)=O
INCHI: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIKEY: InChIKey=GGLZPLKKBSSKCX-YFKPBYRVSA-N
COLLISIONENERGY: 
FORMULA: C6H13NO2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100469; CAS 13073-35-3; CHEMSPIDER 23916; KEGG C11227; PUBCHEM CID;
Comment: PrecursorMz=164.0745, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
56.0511	162
73.0124	106
74.0249	145
74.0612	108
75.0275	999
101.0431	92
102.0557	387
118.0692	849
147.0479	893
164.0745	304

NAME: all-trans-Retinoic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 301.21672
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C=C(C)C=CC=C(C)C=CC(=C(C)1)C(C)(C)CCC1
INCHI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
INCHIKEY: InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N
COLLISIONENERGY: 
FORMULA: C20H28O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100470; CAS 302-79-4; CHEMSPIDER 392618; KEGG C00777; LIPIDBANK VVA0018; LIPIDMAPS LMPR01090019; PUBCHEM CID;
Comment: PrecursorMz=301.21672, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
91.0551	384
105.0711	350
119.0865	362
123.1171	379
131.0857	376
133.1022	317
145.1032	363
159.1162	410
201.1637	328
301.2167	999

NAME: Palatinose; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 343.12401
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)C(O)(CO)2)1
INCHI: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1
INCHIKEY: InChIKey=PVXPPJIGRGXGCY-TZLCEDOOSA-N
COLLISIONENERGY: 
FORMULA: C12H22O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100471; CAS 15132-06-6; CHEMSPIDER 388649; KEGG C01742; PUBCHEM CID;
Comment: PrecursorMz=343.12401, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
85.0284	226
97.0279	186
99.5072	246
127.0355	151
178.9655	410
192.9773	999
206.941	101
210.9899	117
236.8958	144
250.9116	328
274.9148	104
276.9304	684
278.9421	562
280.9548	206
296.9911	377
343.0038	112

NAME: Scopoletin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 193.05006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(O)cc(O2)c(C=CC(=O)2)1
INCHI: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
INCHIKEY: InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H8O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100472; CAS 92-61-5; CHEMSPIDER 4444113; KEGG C01752; KNAPSACK C00002499; PUBCHEM CID;
Comment: PrecursorMz=193.05006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
66.0488	55
77.041	86
81.036	82
94.0443	160
105.0365	66
122.0396	268
133.0314	614
137.0632	201
150.0352	183
165.0588	56
178.0298	401
193.0501	999

NAME: Daphnetin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.03441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C=2)Oc(c(O)1)c(C2)ccc(O)1
INCHI: InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
INCHIKEY: InChIKey=ATEFPOUAMCWAQS-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100473; CAS 486-35-1; CHEMSPIDER 4444191; KEGG C03093; KNAPSACK C00002462; PUBCHEM CID;
Comment: PrecursorMz=179.03441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
77.0404	245
89.0406	63
105.0353	167
123.0452	184
133.03	476
135.0449	80
179.0344	999

NAME: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 179.03441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
INCHI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
INCHIKEY: InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H6O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100474; CAS 305-01-1; CHEMSPIDER 4444764; KEGG C09263; KNAPSACK C00002471; PUBCHEM CID;
Comment: PrecursorMz=179.03441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
67.0558	16
77.0398	197
89.0406	38
95.0499	21
105.0349	106
117.0358	17
123.0456	546
133.0298	370
135.0451	48
151.0402	96
179.0344	999

NAME: Esculin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 341.08723
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c2)c(O)cc(O3)c(C=CC(=O)3)2
INCHI: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIKEY: InChIKey=XHCADAYNFIFUHF-TVKJYDDYSA-N
COLLISIONENERGY: 
FORMULA: C15H16O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100475; CAS 531-75-9; CHEMSPIDER 4444765; KEGG C09264; KNAPSACK C00002472; PUBCHEM CID;
Comment: PrecursorMz=341.08723, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
77.0405	36
85.03	22
89.0403	12
105.0351	32
123.0458	204
133.0304	159
135.0456	22
151.0405	43
179.0348	999
180.0395	12
341.0872	80

NAME: Calciferol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 397.347
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C=C(C1=CC=C(C2)[C@](C3)([C@@](C)([C@@](C3)([H])[C@@H](C=C[C@@H](C(C)C)C)C)CC2)[H])CCC(C1)O
INCHI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N
COLLISIONENERGY: 
FORMULA: C28H44O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100476; CAS 50-14-6; CHEMSPIDER 4444351; KEGG C05441; LIPIDBANK VVD0351; LIPIDMAPS LMST03010001; PUBCHEM CID;
Comment: PrecursorMz=397.347, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 26
87.9997	44
90.5064	179
90.5253	37
91.5027	74
98.5079	89
99.5113	999
100.0137	38
100.5083	402
101.0111	32
101.5049	45
111.02	381
112.0184	130
113.0165	42
121.0656	35
148.0521	88
163.0787	36
191.0712	120
207.0435	31
207.0688	42
326.9312	34
341.0021	50
341.802	38
356.034	33
356.7647	40
356.8112	35
397.1271	30

NAME: alpha-Tocotrienol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 425.34191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O([C@](CCC=[C@](C)CCC=[C@](C)CCC=C(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1
INCHI: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
INCHIKEY: InChIKey=RZFHLOLGZPDCHJ-XZXLULOTSA-N
COLLISIONENERGY: 
FORMULA: C29H44O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100477; CAS 58864-81-6; CHEMSPIDER 4445512; KEGG C14153; LIPIDBANK VVE0018; PUBCHEM CID;
Comment: PrecursorMz=425.34191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
90.5096	219
90.529	141
99.5146	999
100.0169	97
100.5126	298
111.023	379
112.0194	160
133.068	91
161.0636	219
425.1541	553

NAME: gamma-Tocotrienol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 411.32626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(=CCCC(C2)(C)Oc(c(C2)1)c(C)c(C)c(O)c1)(C)CCC=C(C)CCC=C(C)C
INCHI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
INCHIKEY: InChIKey=OTXNTMVVOOBZCV-WAZJVIJMSA-N
COLLISIONENERGY: 
FORMULA: C28H42O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100478; CAS 14101-61-2; CHEMSPIDER 4445514; KEGG C14155; LIPIDBANK VVE0020; PUBCHEM CID;
Comment: PrecursorMz=411.32626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
99.4891	173
100.487	99
121.0371	159
410.0829	397
411.0013	938
411.0768	999

NAME: delta-Tocotrienol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 397.31061
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C([C@@]2(C)CCC=[C@](C)CCC=[C@](C)CCC=C(C)C)Cc(c1O2)cc(O)cc1C
INCHI: InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1
INCHIKEY: InChIKey=ODADKLYLWWCHNB-LDYBVBFYSA-N
COLLISIONENERGY: 
FORMULA: C27H40O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR100479; CAS 25612-59-3; CHEMSPIDER 4445515; KEGG C14156; LIPIDBANK VVE0021; PUBCHEM CID;
Comment: PrecursorMz=397.31061, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
70.0075	96
75.0224	53
79.0122	68
81.514	87
90.4982	244
90.5158	159
91.4973	61
98.5028	74
99.5037	999
100.0036	139
100.5019	349
111.0105	481
111.5095	65
112.0057	185
355.7804	56
397.0512	52

NAME: Kaempferol-3-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=SOSLMHZOJATCCP-AEIZVZFYSA-N
COLLISIONENERGY: 
FORMULA: C21H20O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101007; CAS 482-39-3; CHEMSPIDER 4475671; KNAPSACK C00005140; PUBCHEM CID;
Comment: PrecursorMz=433.11346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 28
57.036	6
68.9985	7
71.0507	189
73.0298	5
75.0456	6
83.049	5
85.0287	248
87.0445	14
111.0072	8
115.0387	47
121.0281	32
129.0539	90
133.0264	6
137.0229	10
147.0593	16
153.0173	54
157.0648	8
165.0172	29
185.0594	7
213.0533	18
231.0639	7
241.0486	10
258.0519	14
286.1262	7
286.9723	6
287.0511	999
288.0575	31
433.1135	10

NAME: Kaempferol-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)ccc(c4)C(O1)=C(O)C(=O)c(c(O)2)c(cc(OC(O3)C(O)C(O)C(O)C(C)3)c2)1
INCHI: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
INCHIKEY: InChIKey=HQNOUCSPWAGQND-GKLNBGJFSA-N
COLLISIONENERGY: 
FORMULA: C21H20O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101008; CAS 20196-89-8; KNAPSACK C00005150;
Comment: PrecursorMz=433.11346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
153.019	81
287.0543	999
433.1135	96

NAME: Kaempferitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.17137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4C)O)O)O)=C(c(c3)ccc(O)c3)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=PUPKKEQDLNREIM-QNSQPKOQSA-N
COLLISIONENERGY: 
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101009; CAS 482-38-2; CHEMSPIDER 4481111; KNAPSACK C00005189; PUBCHEM CID;
Comment: PrecursorMz=579.17137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
71.051	119
85.0293	179
129.0545	69
287.0545	999
433.1111	394
579.1714	51

NAME: Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16628
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(c(c3)ccc(O)c3)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=JYXSWDCPHRTYGU-RVCYDTIBSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101010; CAS 2392-95-2; KNAPSACK C00005184;
Comment: PrecursorMz=595.16628, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
287.0551	999
433.1125	254
595.1663	80

NAME: Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16628
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(c(c3)ccc(O)c3)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=JYXSWDCPHRTYGU-VYARGGPUSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101011; CAS 38784-79-1; KNAPSACK C00005178;
Comment: PrecursorMz=595.16628, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
287.0548	999
433.1127	271
595.1663	83

NAME: Hyperoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.10329
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101012; CAS 482-36-0; CHEMSPIDER 4444962; KEGG C10073; KNAPSACK C00005372; PUBCHEM CID;
Comment: PrecursorMz=465.10329, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
85.0294	52
91.0399	30
97.029	26
137.0233	37
153.0185	47
165.0181	30
201.0545	21
229.0497	52
257.0439	32
303.0483	999
304.0546	32
465.1033	28

NAME: Isorhamnetin-3-Galactoside-6''-Rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 625.17685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
INCHI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1
INCHIKEY: InChIKey=UIDGLYUNOUKLBM-ZLADREHTSA-N
COLLISIONENERGY: 
FORMULA: C28H32O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101013; CAS 107740-46-5;
Comment: PrecursorMz=625.17685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
71.0506	42
85.0293	82
129.0547	34
285.0393	24
302.0428	67
317.0648	999
318.0712	38
479.1196	94
625.1769	49

NAME: Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 741.22419
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C(COC(C5O)OC(C(C5OC([H])(O6)C(C(C(C(C)6)O)O)O)O)C)1)(C(O)C(C(OC(=C(c(c4)ccc(O)c4)3)C(=O)c(c2O3)c(cc(c2)O)O)O1)O)O
INCHI: InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
INCHIKEY: InChIKey=UYVBMGULWGRDQT-KABOUGNXSA-N
COLLISIONENERGY: 
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101016; CAS 83170-31-4;
Comment: PrecursorMz=741.22419, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
71.0514	37
85.0298	77
117.0557	21
129.0558	45
163.0607	41
287.056	999
288.0597	45
449.1116	118
595.1708	43
741.2242	89

NAME: Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 741.22419
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C1O)C(O)C(Oc(c6)cc(c5c(O)6)OC(=C(C(=O)5)OC(C(OC(O4)(C(O)C(C(O)C(C)4)O)[H])3)OC(CO)C(C3O)O)c(c2)ccc(O)c2)OC1C
INCHI: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
INCHIKEY: InChIKey=DDELFAUOHDSZJL-CPGGTDLHSA-N
COLLISIONENERGY: 
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101017; CAS 162062-89-7;
Comment: PrecursorMz=741.22419, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 9
71.0508	30
85.0293	80
129.055	33
287.0548	999
288.0586	46
433.1134	413
434.1192	22
595.167	171
741.2242	77

NAME: Kaempferol-3-Glucoside-2''-p-coumaroyl; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.14515
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)cc(O2)c(C(=O)C(OC(O5)C(C(O)C(C5CO)O)OC(=O)C=Cc(c4)ccc(O)c4)=C2c(c3)ccc(c3)O)c(O)1
INCHI: InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+/t21-,24-,26+,29-,30+/m1/s1
INCHIKEY: InChIKey=IKONEAPXVKTZFF-NLGJGAJZSA-N
COLLISIONENERGY: 
FORMULA: C30H26O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101018; CAS 137018-32-7; KNAPSACK C00005849;
Comment: PrecursorMz=595.14515, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
119.0483	96
147.0427	999
148.0462	31
165.0528	23
231.0634	57
273.0742	38
287.0529	273
291.0838	160
309.0946	327
595.1451	26

NAME: Kaempferol-3-Glucoside-3''-Rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16628
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c51)C(C(OC(O4)C(C(C(C4CO)O)OC(O3)(C(C(C(C3C)O)O)O)[H])O)=C(c(c2)ccc(O)c2)O1)=O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1
INCHIKEY: InChIKey=YFPYXTNSQOUHPS-NIILUQFKSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101019; CAS 28447-29-2; KNAPSACK C00005168;
Comment: PrecursorMz=595.16628, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
71.0508	44
85.0291	89
129.0546	32
287.0545	999
288.0591	40
449.1084	113
595.1663	54

NAME: Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 725.22927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C1O)C(O)C(Oc(c6)cc(c5c(O)6)OC(=C(C5=O)OC(C(O)3)OC(C)C(OC(O4)C(C(O)C(C4C)O)O)C3O)c(c2)ccc(O)c2)OC1C
INCHI: InChI=1S/C33H40O18/c1-10-19(36)22(39)25(42)31(45-10)48-15-8-16(35)18-17(9-15)49-29(13-4-6-14(34)7-5-13)30(21(18)38)51-33-27(44)24(41)28(12(3)47-33)50-32-26(43)23(40)20(37)11(2)46-32/h4-12,19-20,22-28,31-37,39-44H,1-3H3
INCHIKEY: InChIKey=NLJNYZLJCNVCNR-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C33H40O18
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101020; CAS 129369-23-9; KNAPSACK C00005244;
Comment: PrecursorMz=725.22927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 18
71.0509	121
83.0502	73
85.0295	249
111.0448	81
129.0553	151
147.0658	44
153.0541	40
171.0656	22
239.0923	122
257.1018	32
275.1136	33
287.0555	999
288.0581	48
293.1229	20
433.1141	618
434.1191	36
579.1735	65
725.2292	144

NAME: Kaempferol-3-O-alpha-L-arabinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 419.09781
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1
INCHIKEY: InChIKey=RNVUDWOQYYWXBJ-BWYUNELBSA-N
COLLISIONENERGY: 
FORMULA: C20H18O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101021; CAS 99882-10-7; CHEMSPIDER 4587618; KNAPSACK C00005133; PUBCHEM CID;
Comment: PrecursorMz=419.09781, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
73.0299	92
115.0393	14
121.0289	32
137.0234	11
153.0181	57
165.0174	27
213.0534	21
258.0523	13
287.0541	999
288.0582	20
419.0978	17

NAME: Kaempferol-3-Glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 463.08764
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C(O)=O)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
INCHIKEY: InChIKey=FNTJVYCFNVUBOL-ZUGPOPFOSA-N
COLLISIONENERGY: 
FORMULA: C21H18O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101022; CAS 22688-78-4; CHEMSPIDER 4477252; KNAPSACK C00005141; PUBCHEM CID;
Comment: PrecursorMz=463.08764, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
73.0304	24
85.0293	59
95.0133	11
113.0243	48
121.0294	31
137.0225	12
141.0182	15
153.0188	55
159.0289	19
165.0189	29
207.0332	11
213.0551	19
241.0515	11
258.055	13
287.0553	999
288.0596	27
463.0876	68

NAME: Tiliroside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.14515
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c1)cc(O2)c(C(C(OC(C5O)OC(C(C5O)O)COC(=O)C=Cc(c4)ccc(O)c4)=C2c(c3)ccc(c3)O)=O)c(O)1
INCHI: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
INCHIKEY: InChIKey=DVGGLGXQSFURLP-VWMSDXGPSA-N
COLLISIONENERGY: 
FORMULA: C30H26O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101023; CAS 20316-62-5; CHEMSPIDER 4478707; KNAPSACK C00005851; PUBCHEM CID;
Comment: PrecursorMz=595.14515, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
81.0352	18
91.055	21
109.0284	13
119.0492	87
147.0436	999
148.0476	27
165.0543	58
287.0545	340
288.0598	14
291.0867	61
309.0969	98
595.1451	56

NAME: Kaempferol-3-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 433.11346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=SOSLMHZOJATCCP-AEIZVZFYSA-N
COLLISIONENERGY: 
FORMULA: C21H20O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101024; CAS 482-39-3; CHEMSPIDER 4475671; KNAPSACK C00005140; PUBCHEM CID;
Comment: PrecursorMz=433.11346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 21
57.0354	5
71.0504	155
85.0289	196
99.5104	6
107.0492	6
111.0078	8
121.0285	26
129.0538	72
137.0229	8
147.0603	11
153.0178	40
157.0686	6
165.0177	24
213.0522	16
231.0636	5
241.0492	8
258.0522	10
286.9748	6
287.0536	999
288.0566	23
433.1135	9

NAME: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10838
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
INCHI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101025; CAS 480-10-4; CHEMSPIDER 4445311; KEGG C12249; KNAPSACK C00005138; PUBCHEM CID;
Comment: PrecursorMz=449.10838, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
69.0354	19
85.0293	81
97.0291	28
121.0285	35
127.0394	21
145.0505	20
153.0183	59
165.0183	32
213.0548	20
258.0531	15
287.0532	999
288.0579	37
449.1084	18

NAME: Myricetin-3-Galactoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 481.09821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=FOHXFLPXBUAOJM-LIBJPBHASA-N
COLLISIONENERGY: 
FORMULA: C21H20O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101026; CAS 15648-86-9; KNAPSACK C00005728;
Comment: PrecursorMz=481.09821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
85.029	47
91.0394	29
97.0294	24
153.0184	83
165.0182	39
217.0489	32
245.045	44
273.0399	45
319.0447	999
320.0489	24
481.0982	30

NAME: Myricitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 465.10329
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
INCHI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101027; CAS 17912-87-7; CHEMSPIDER 4444992; KEGG C10108; KNAPSACK C00005730; PUBCHEM CID;
Comment: PrecursorMz=465.10329, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
71.0507	165
85.0291	218
129.0546	80
147.0644	17
153.0179	76
165.0172	34
217.0492	29
245.0429	37
273.0397	32
303.0494	31
319.0441	999
320.0479	32
465.1033	15

NAME: Myricetin-3-Xyloside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 451.08764
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C4)C(O)C(O)C(O4)OC(C(=O)2)=C(Oc(c3)c(c(O)cc(O)3)2)c(c1)cc(O)c(O)c(O)1
INCHI: InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1
INCHIKEY: InChIKey=SBEOEJNITMVWLK-CFSKSFDZSA-N
COLLISIONENERGY: 
FORMULA: C20H18O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101028; CAS 102849-44-5; KNAPSACK C00005727;
Comment: PrecursorMz=451.08764, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
73.0299	105
111.0078	19
137.0232	18
153.0175	102
165.0181	45
179.0328	16
217.0487	38
245.0444	52
273.0396	45
319.0434	999
320.0488	31
451.0876	27

NAME: 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 771.23475
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O(C(OCC(C(O)6)OC(C(O)C(O)6)OC(C(=O)3)=C(c(c5)cc(c(c5)O)O)Oc(c4)c3c(O)cc(OC)4)1)C(C)C(O)C(OC(C2O)OC(C)C(C2O)O)C1O
INCHI: InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1
INCHIKEY: InChIKey=NMGVHLDIHNFGQB-OTCPXFHUSA-N
COLLISIONENERGY: 
FORMULA: C34H42O20
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101029;
Comment: PrecursorMz=771.23475, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
71.0512	29
85.0294	61
117.0553	16
129.0553	32
163.0601	32
317.0667	999
318.071	38
479.1221	106
625.1824	35
771.2347	106

NAME: Quercetin-3-Arabinoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 435.09273
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1
INCHIKEY: InChIKey=PZZRDJXEMZMZFD-IEGSVRCHSA-N
COLLISIONENERGY: 
FORMULA: C20H18O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101030; CAS 22255-13-6; CHEMSPIDER 4587174; KNAPSACK C00005368; PUBCHEM CID;
Comment: PrecursorMz=435.09273, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
73.0298	104
137.0232	38
153.0179	53
165.0177	31
201.0543	21
229.0495	52
257.0445	31
303.0483	999
304.0539	34
435.0927	20

NAME: Quercetin-3-Glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 479.08256
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)C(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
INCHIKEY: InChIKey=DUBCCGAQYVUYEU-ZUGPOPFOSA-N
COLLISIONENERGY: 
FORMULA: C21H18O13
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101031; CAS 22688-79-5; CHEMSPIDER 4438874; KNAPSACK C00005376; PUBCHEM CID;
Comment: PrecursorMz=479.08256, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 14
73.0303	18
85.0295	55
113.0231	49
137.0238	36
141.0183	16
153.0179	41
159.0285	20
165.0189	30
201.0544	18
229.0496	47
257.044	27
303.0497	999
304.0533	31
479.0826	82

NAME: Quercetin-3-(6''-malonyl)-Glucoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 551.10369
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
INCHIKEY: InChIKey=NBQPHANHNTWDML-UJKBSQBPSA-N
COLLISIONENERGY: 
FORMULA: C24H22O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101032; CAS 96862-01-0; KNAPSACK C00005956;
Comment: PrecursorMz=551.10369, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
79.0186	60
99.5099	172
100.5104	64
127.0364	59
303.0502	999
303.0952	61
551.1037	163
551.1516	92

NAME: Quercitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10838
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101033; CAS 522-12-3; CHEMSPIDER 4444112; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID;
Comment: PrecursorMz=449.10838, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 16
71.0504	168
85.0284	219
121.0277	11
129.0536	81
137.0225	30
147.0634	14
153.0172	43
165.0169	27
201.0532	20
229.048	46
257.0429	25
285.0377	12
287.0525	62
303.047	999
304.0508	27
449.1084	13

NAME: Kaempferitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.17137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4C)O)O)O)=C(c(c3)ccc(O)c3)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=PUPKKEQDLNREIM-QNSQPKOQSA-N
COLLISIONENERGY: 
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101034; CAS 482-38-2; CHEMSPIDER 4481111; KNAPSACK C00005189; PUBCHEM CID;
Comment: PrecursorMz=579.17137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
71.0508	115
85.0294	162
129.0546	67
147.0634	12
153.0189	12
287.0545	999
288.0588	38
433.111	399
434.1178	19
579.1714	52

NAME: 1-Isothiocyanato-7-(methylsulfinyl)-heptane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 220.08295
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCCCCCCS(C)=O
INCHI: InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3
INCHIKEY: InChIKey=OGYHCBGORZWBPH-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C9H17NOS2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101035; CAS 129244-98-0;
Comment: PrecursorMz=220.08295, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
55.0583	231
65.0096	102
69.0734	245
71.9941	147
80.0533	64
95.0863	129
97.1039	399
100.0251	109
101.0333	60
108.0837	262
112.1153	72
114.0404	152
122.1002	145
123.107	606
147.087	144
156.086	999
220.0829	921

NAME: 1-Isothiocyanato-6-(methylsulfinyl)-hexane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 206.0673
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCCCCCS(C)=O
INCHI: InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3
INCHIKEY: InChIKey=XQZVZULJKVALRI-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C8H15NOS2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101036; CAS 4430-35-7;
Comment: PrecursorMz=206.0673, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
55.0581	250
65.0088	73
71.9939	191
80.0521	54
81.0724	119
83.0877	555
98.0988	158
108.0834	222
109.0907	636
133.0707	161
142.0704	999
147.0868	133
206.0673	954

NAME: 1-Isothiocyanato-9-(methylsulfinyl)-nonane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 248.11425
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCCCCCCCCS(C)=O
INCHI: InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3
INCHIKEY: InChIKey=MQFLXLMNOHHPTC-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C11H21NOS2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101037; CAS 75272-82-1;
Comment: PrecursorMz=248.11425, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 17
55.0589	146
65.0103	111
69.0735	787
81.073	113
83.0888	485
100.0261	100
102.0412	114
108.0846	196
114.0415	331
122.1008	191
128.0574	223
150.1325	118
151.14	169
168.1434	106
175.1212	129
184.1192	860
248.1142	999

NAME: 1-Isothiocyanato-8-(methylsulfinyl)-octane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 234.0986
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCCCCCCCS(C)=O
INCHI: InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
INCHIKEY: InChIKey=BCRXKWOQVFKZAG-UHFFFAOYNA-N
COLLISIONENERGY: 
FORMULA: C10H19NOS2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101038; CAS 75272-81-0;
Comment: PrecursorMz=234.0986, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 12
69.0733	999
71.9948	91
100.0256	101
108.0845	211
114.041	251
122.1002	131
128.0574	108
136.1165	95
137.1237	255
161.1047	116
170.1031	726
234.0986	757

NAME: 1-Isothiocyanato-6-(methylsulfonyl)-hexane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 222.06222
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCCCCCS(C)(=O)=O
INCHI: InChI=1S/C8H15NO2S2/c1-13(10,11)7-5-3-2-4-6-9-8-12/h2-7H2,1H3
INCHIKEY: InChIKey=CLJXLUXFLFBKAS-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C8H15NO2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101039; CAS 167963-03-3;
Comment: PrecursorMz=222.06222, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
55.0573	149
81.0023	372
83.0863	999
163.0796	115
222.0622	126

NAME: S-Sulforaphene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.02035
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: S=C=NCCC=CS(C)=O
INCHI: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
INCHIKEY: InChIKey=QKGJFQMGPDVOQE-HWKANZRONA-N
COLLISIONENERGY: 
FORMULA: C6H9NOS2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101040; CAS 592-95-0; CHEMSPIDER 4938389; PUBCHEM CID;
Comment: PrecursorMz=176.02035, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 11
61.0147	109
71.9944	160
78.0365	529
85.0134	532
87.0289	719
96.0468	138
101.0418	162
103.0237	321
112.0233	906
117.0394	146
176.0204	999

NAME: Syringaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 183.06573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=Cc(c1)cc(OC)c(O)c(OC)1
INCHI: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIKEY: InChIKey=KCDXJAYRVLXPFO-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H10O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101041; CAS 134-96-3; CHEMSPIDER 8333; KNAPSACK C00007558; PUBCHEM CID;
Comment: PrecursorMz=183.06573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 25
65.0416	106
67.0571	84
77.0406	779
79.0206	14
80.0284	39
93.0355	61
95.0504	894
96.9401	22
97.03	72
97.9451	17
97.9704	119
99.5116	18
99.9731	11
100.5083	11
107.0159	12
110.0361	16
111.0447	12
114.9513	18
123.045	999
125.0241	157
137.968	24
140.0477	421
141.9553	39
155.0713	418
183.0657	268

NAME: Sinapic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 225.07629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: COc(c1)c(O)c(OC)cc(C=CC(O)=O)1
INCHI: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIKEY: InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N
COLLISIONENERGY: 
FORMULA: C11H12O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101042; CAS 530-59-6; CHEMSPIDER 553361; KAPPAVIEW KPC00975; KEGG C00482; KNAPSACK C00002776; PUBCHEM CID;
Comment: PrecursorMz=225.07629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 21
65.0428	131
76.0351	67
77.0423	60
89.0421	134
90.0501	62
91.0579	640
101.0428	52
118.0453	128
119.0529	567
121.0325	74
129.0368	88
132.0246	69
147.0487	441
149.0279	196
164.0514	76
175.044	703
192.0477	284
193.0053	91
207.0704	999
209.0368	221
225.0763	75

NAME: Indole-3-carboxyaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 146.06058
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=Cc(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIKEY: InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H7NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101043; CAS 487-89-8; CHEMSPIDER 9838; KAPPAVIEW KPC00619; KEGG C08493; KNAPSACK C00000112; PUBCHEM CID;
Comment: PrecursorMz=146.06058, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 4
91.0563	478
117.0593	169
118.0656	999
146.0606	350

NAME: 1-Methoxy-3-carbaldehyde; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 176.07115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: O=Cc(c1)c(c2)c(ccc2)n(OC)1
INCHI: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIKEY: InChIKey=NFGIENSPALNOON-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C10H9NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101044; CAS 67282-55-7; PUBCHEM CID;
Comment: PrecursorMz=176.07115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
89.0406	269
90.0481	255
104.0512	525
105.0587	407
116.0514	478
117.0589	599
132.0465	101
133.0532	999
144.0462	213
145.0537	179
148.0778	189
161.0482	451
176.0712	528

NAME: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 162.0555
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)c(c1)c(c2)c(ccc2)n1
INCHI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIKEY: InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C9H7NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101045; CAS 771-50-6; CHEMSPIDER 63063; KNAPSACK C00000113; PUBCHEM CID;
Comment: PrecursorMz=162.0555, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 7
89.0401	188
91.0551	359
116.0502	556
117.0577	134
118.066	999
144.0452	597
162.0555	303

NAME: Kaempferitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 579.17137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4C)O)O)O)=C(c(c3)ccc(O)c3)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=PUPKKEQDLNREIM-QNSQPKOQSA-N
COLLISIONENERGY: 
FORMULA: C27H30O14
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101046; CAS 482-38-2; CHEMSPIDER 4481111; KNAPSACK C00005189; PUBCHEM CID;
Comment: PrecursorMz=579.17137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 6
71.0508	125
85.0291	172
129.055	69
287.0544	999
433.11	380
579.1714	55

NAME: Quercitrin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10838
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIKEY: InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101047; CAS 522-12-3; CHEMSPIDER 4444112; KEGG C01750; KNAPSACK C00005374; PUBCHEM CID;
Comment: PrecursorMz=449.10838, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 13
71.0508	166
85.0292	246
121.0285	23
129.0543	77
137.0227	36
153.0179	70
165.0176	38
229.0487	45
257.0445	26
287.0545	554
303.0486	999
304.0537	30
449.1084	20

NAME: Quercetin-3,7-O-alpha-L-dirhamnopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16628
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4C)O)O)O)=C(c(c3)ccc(O)c3O)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=GXLQUHPXGLZNGE-BJBZVNFPSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101048; CAS 28638-13-3; KNAPSACK C00005432;
Comment: PrecursorMz=595.16628, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 8
71.0507	110
85.0287	171
129.0535	62
287.0532	190
303.0487	999
433.1117	44
449.1061	409
595.1663	63

NAME: Quercetin-7-O-rhamnoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 449.10838
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O)C(=O)c(c(O)2)c(cc(OC(O3)C(O)C(O)C(O)C(C)3)c2)1
INCHI: InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1
INCHIKEY: InChIKey=QPHXPNUXTNHJOF-XNFUJFQVSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101049; CAS 22007-72-3; CHEMSPIDER 4678039; KNAPSACK C00005383; PUBCHEM CID;
Comment: PrecursorMz=449.10838, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 10
137.0238	38
153.0173	60
165.017	40
201.0551	25
229.0495	61
257.0439	33
287.0565	21
303.0506	999
304.0534	32
449.1084	120

NAME: Adenosine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.10457
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIKEY: InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N
COLLISIONENERGY: 
FORMULA: C10H13N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101050; CAS 58-61-7; CHEMSPIDER 54923; KAPPAVIEW KPC00281; KEGG C00212; KNAPSACK C00007444; PUBCHEM CID;
Comment: PrecursorMz=268.10457, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
119.035	78
136.0616	999
268.1046	106

NAME: Kaempferol-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 741.22419
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C1O)C(O)C(Oc(c6)cc(c5c(O)6)OC(=C(C(=O)5)OC(C(OC(O4)(C(O)C(C(O)C(C)4)O)[H])3)OC(CO)C(C3O)O)c(c2)ccc(O)c2)OC1C
INCHI: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
INCHIKEY: InChIKey=DDELFAUOHDSZJL-CPGGTDLHSA-N
COLLISIONENERGY: 
FORMULA: C33H40O19
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101051; CAS 162062-89-7; KNAPSACK C00005237;
Comment: PrecursorMz=741.22419, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
85.0292	77
287.0551	999
433.1136	426
595.1674	171
741.2242	79

NAME: Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 757.2191
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(C1O)C(O)C(Oc(c6)cc(c(c62)C(C(OC(C(OC(O5)(C(O)C(C(O)C(C)5)O)[H])4)OC(CO)C(C4O)O)=C(c(c3)cc(c(O)c3)O)O2)=O)O)OC1C
INCHI: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
INCHIKEY: InChIKey=WLPJMCCYDZFCBL-HTMUFORZSA-N
COLLISIONENERGY: 
FORMULA: C33H40O20
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101052; CAS 161993-01-7; KNAPSACK C00005470;
Comment: PrecursorMz=757.2191, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
85.0299	79
303.0506	999
449.11	448
611.1648	159
757.2191	94

NAME: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 611.1612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(c(c3)ccc(O)c3O)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=OTUCXMIQUNROBJ-JFNZIVIESA-N
COLLISIONENERGY: 
FORMULA: C27H30O16
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101053; CAS 18016-58-5; KNAPSACK C00005428;
Comment: PrecursorMz=611.1612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 3
303.0497	999
449.1082	263
611.1612	90

NAME: Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 595.16628
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(c(c3)ccc(O)c3)2)=O)C(C1O)O
INCHI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
INCHIKEY: InChIKey=JYXSWDCPHRTYGU-RVCYDTIBSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101054; CAS 2392-95-2; KNAPSACK C00005184;
Comment: PrecursorMz=595.16628, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 5
85.0293	53
287.0549	999
303.0508	52
433.1123	251
595.1663	81

NAME: Sinapoyl malate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 341.08725
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OC(=O)CC(C(O)=O)OC(=O)C=Cc(c1)cc(OC)c(O)c(OC)1
INCHI: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1
INCHIKEY: InChIKey=DUDGAPSRYCQPBG-UFFNRZRYSA-N
COLLISIONENERGY: 
FORMULA: C15H16O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101055; CAS 92344-58-6; CHEMSPIDER 10128116; KEGG C02887; PUBCHEM CID;
Comment: PrecursorMz=341.08725, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 20
65.0419	42
76.0336	27
89.0402	42
91.056	406
101.0395	35
104.0279	22
117.0341	33
118.0443	25
119.0504	410
129.0339	76
132.0219	54
135.0455	33
147.0454	312
149.0258	51
164.0465	29
175.0409	539
176.0469	25
179.0716	34
207.0663	999
341.0872	37

NAME: 1-O-beta-D-Glucopyranosyl sinapate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.12911
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: UPLC Q-Tof Premier, Waters
Authors: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C(OC(=O)C=Cc(c2)cc(OC)c(O)c(OC)2)1
INCHI: InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1
INCHIKEY: InChIKey=XRKBRPFTFKKHEF-DGDBGZAXSA-N
COLLISIONENERGY: 
FORMULA: C17H22O10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank PR101056; CAS 14364-09-1; CHEMSPIDER 4444086; KEGG C01175; PUBCHEM CID;
Comment: PrecursorMz=387.12911, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=Ramp 5-60 V
Num Peaks: 15
69.0267	27
77.0306	33
79.0463	27
91.0425	67
93.059	66
103.0411	25
105.0568	999
119.0342	74
121.0496	130
129.035	21
147.0306	40
175.0164	78
207.0389	180
225.0459	79
387.1291	47

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000101; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 1
181.076	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000102; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 2
154.0651	1
181.076	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000103; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=55
Num Peaks: 2
154.0651	40
181.076	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 65
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000104; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=65
Num Peaks: 1
154.065	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000106; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
181.0759	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000107; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
181.0759	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000108; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 1
181.0759	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000109; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 8
77.0386	8
95.0492	4
105.0448	2
154.0653	11
155.0605	1
179.0608	2
180.0685	5
181.076	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000110; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 16
77.0386	49
95.0492	29
96.0445	2
104.0496	2
105.0448	22
128.0496	1
129.0448	5
130.04	3
145.0649	1
146.0601	1
153.0574	2
154.0652	44
155.0605	13
179.0607	11
180.0684	33
181.076	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000111; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 32
75.0229	1
77.0386	155
78.0338	3
81.0335	1
94.0414	1
95.0492	88
96.0444	6
102.0338	9
104.0495	5
105.0447	72
120.0444	2
127.0543	4
128.0495	4
129.0447	24
129.0698	1
130.04	33
140.0495	1
141.0572	1
142.0525	3
145.0648	7
146.06	5
147.0553	1
152.0496	2
153.0448	2
153.0573	9
154.0651	88
155.0603	42
170.06	2
171.0553	1
179.0605	37
180.0683	91
181.0759	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000112; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 40
75.023	25
76.0182	2
77.0386	404
78.0338	10
81.0335	6
92.0495	2
94.0414	3
95.0492	225
96.0444	11
102.0339	67
103.0543	3
104.0495	9
105.0447	177
117.0574	2
120.0445	17
125.0387	1
126.0464	1
127.0543	21
128.0495	22
128.0621	2
129.0447	79
130.04	162
131.0604	1
140.0495	2
141.0573	1
142.0526	10
145.0648	18
146.0601	13
147.0554	4
152.0495	13
153.0448	8
153.0573	33
154.0651	145
155.0604	104
166.0525	3
170.0601	10
171.0553	4
179.0605	110
180.0683	195
181.076	999

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000113; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 57
63.0228	2
65.0385	7
74.0151	8
75.0229	459
76.0182	124
77.0386	999
78.0338	34
81.0336	7
89.0387	3
90.0339	4
91.0417	4
92.0495	9
94.0413	7
95.0491	495
96.0443	10
99.0229	5
102.0338	540
103.0416	7
103.0542	6
104.0494	11
105.0447	443
113.0386	4
114.0337	2
115.0417	15
115.0543	3
117.0573	5
120.0444	84
125.0386	19
126.0464	60
127.0416	11
127.0542	81
128.0495	85
128.062	5
129.0447	227
130.0399	731
131.0604	4
140.0495	14
141.0572	3
142.0525	26
143.0491	4
145.0648	35
146.06	24
147.0552	5
151.0418	5
152.0494	72
153.0447	35
153.0572	140
154.0399	10
154.0651	140
155.0603	200
166.0524	4
170.0599	48
171.0552	11
179.0603	392
180.0557	23
180.0682	255
181.076	397

NAME: Phenazine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC2=NC3=CC=CC=C3N=C2C=C1
INCHI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
INCHIKEY: InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000114; CAS 92-82-0; PUBCHEM CID; INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N; CHEMSPIDER 4593;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 51
63.0228	11
65.0385	7
74.0151	75
75.0229	999
76.0182	403
77.0386	605
78.0338	14
81.0335	5
89.0386	8
90.0339	8
91.0417	6
92.0495	8
94.0413	7
95.0492	286
96.0445	4
99.0229	25
102.0338	507
103.0416	14
103.0542	5
104.0495	5
105.0447	246
113.0386	7
114.0338	11
115.0417	16
115.0543	3
120.0444	59
125.0386	38
126.0464	130
127.0416	29
127.0542	43
128.0494	45
129.0447	141
130.0399	471
140.0495	11
142.0525	7
143.0491	7
145.0647	16
146.06	11
151.0416	12
152.0494	84
153.0447	43
153.0572	85
154.0399	12
154.0651	39
155.0603	73
170.0599	58
171.0553	3
179.0603	251
180.0556	21
180.0682	52
181.076	32

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000201; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 1
180.0808	999

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 65
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000204; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=65
Num Peaks: 3
153.0699	999
174.0207	406
179.037	415

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000205; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=30
Num Peaks: 3
80.0246	742
81.0444	486
153.0698	999

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000206; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
180.0807	999

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000207; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
180.0807	999

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000208; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 1
180.0807	999

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000209; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 3
152.0621	12
153.0699	23
180.0807	999

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000210; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 9
151.0544	4
152.0621	140
153.0699	113
155.0603	2
169.0648	7
178.0654	3
179.0606	6
179.073	3
180.0807	999

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000212; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 19
77.0386	2
95.0493	1
103.0543	3
105.0448	1
126.0465	1
127.0543	23
145.0649	25
150.0468	1
151.0544	44
152.062	999
153.0698	190
155.0603	103
169.0648	79
170.06	1
177.0574	5
178.0652	18
179.0605	53
179.073	19
180.0808	475

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000213; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 25
75.0229	3
77.0386	21
95.0492	10
102.0464	2
103.0543	7
105.0447	7
115.0543	1
125.0386	3
126.0465	28
127.0543	85
128.0496	1
129.0447	9
145.0649	38
150.0466	27
151.0543	58
152.062	999
153.0698	37
155.0602	158
169.0648	93
170.06	1
177.0573	12
178.0652	13
179.0604	55
179.0729	6
180.0808	44

NAME: Phenanthridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 180.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C(=C1)C=NC1=CC=CC=C21
INCHI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
INCHIKEY: InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C13H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF000214; CAS 229-87-8; PUBCHEM CID; INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N; CHEMSPIDER 8834;
Comment: PrecursorMz=180.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 29
75.023	25
77.0386	94
78.0465	10
95.0492	49
101.0387	5
102.0464	48
103.0542	6
105.0448	45
115.0543	7
119.0492	5
125.0387	19
126.0465	196
127.0543	113
128.0494	1
129.0447	49
143.0493	3
145.0649	33
149.0387	1
150.0465	143
151.0543	146
152.062	999
153.0698	3
155.0603	153
169.0648	204
170.06	3
177.0574	17
178.0652	11
179.0604	119
180.0807	3

NAME: 2-Chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 114.0105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=NC=CC=C1
INCHI: InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
INCHIKEY: InChIKey=OKDGRDCXVWSXDC-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H4ClN
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank UF000407; CAS 109-09-1; PUBCHEM CID; INCHIKEY OKDGRDCXVWSXDC-UHFFFAOYSA-N; CHEMSPIDER 7689;
Comment: PrecursorMz=114.0105, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
78.0336	999

NAME: 2-Chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 114.0105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=NC=CC=C1
INCHI: InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
INCHIKEY: InChIKey=OKDGRDCXVWSXDC-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H4ClN
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank UF000408; CAS 109-09-1; PUBCHEM CID; INCHIKEY OKDGRDCXVWSXDC-UHFFFAOYSA-N; CHEMSPIDER 7689;
Comment: PrecursorMz=114.0105, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 1
78.0335	999

NAME: 2-Chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 114.0105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=NC=CC=C1
INCHI: InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
INCHIKEY: InChIKey=OKDGRDCXVWSXDC-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H4ClN
RETENTIONTIME: 2.4
IONMODE: Positive
Links: MassBank UF000409; CAS 109-09-1; PUBCHEM CID; INCHIKEY OKDGRDCXVWSXDC-UHFFFAOYSA-N; CHEMSPIDER 7689;
Comment: PrecursorMz=114.0105, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 1
78.0334	999

NAME: 1-Methylpyrrole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 82.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=CC=C1
INCHI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
INCHIKEY: InChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF000507; CAS 96-54-8; PUBCHEM CID; INCHIKEY OXHNLMTVIGZXSG-UHFFFAOYSA-N; CHEMSPIDER 7031;
Comment: PrecursorMz=82.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
80.0491	999

NAME: 1-Methylpyrrole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 82.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=CC=C1
INCHI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
INCHIKEY: InChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF000508; CAS 96-54-8; PUBCHEM CID; INCHIKEY OXHNLMTVIGZXSG-UHFFFAOYSA-N; CHEMSPIDER 7031;
Comment: PrecursorMz=82.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 1
80.0491	999

NAME: 1-Methylpyrrole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 82.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=CC=C1
INCHI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
INCHIKEY: InChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF000509; CAS 96-54-8; PUBCHEM CID; INCHIKEY OXHNLMTVIGZXSG-UHFFFAOYSA-N; CHEMSPIDER 7031;
Comment: PrecursorMz=82.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 1
80.0491	999

NAME: 1-Methylpyrrole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 82.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=CC=C1
INCHI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
INCHIKEY: InChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C5H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF000511; CAS 96-54-8; PUBCHEM CID; INCHIKEY OXHNLMTVIGZXSG-UHFFFAOYSA-N; CHEMSPIDER 7031;
Comment: PrecursorMz=82.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 1
80.0491	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000601; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 4
95.0488	1
106.0647	10
107.0724	552
122.0958	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000602; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 2
95.0487	168
106.0646	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000603; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=55
Num Peaks: 1
105.057	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 65
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000604; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=65
Num Peaks: 3
94.0647	54
105.0568	78
106.0646	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000605; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=30
Num Peaks: 3
95.0487	369
105.0568	60
106.0646	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000606; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
107.0724	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000607; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 6
94.0648	2
95.0487	7
105.0569	3
106.0647	20
107.0725	999
120.0804	2

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000608; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 7
94.0648	2
95.0488	4
105.057	1
106.0648	23
107.0725	824
120.0803	1
122.0958	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000609; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 8
77.0383	2
94.0409	1
94.0648	13
95.0488	10
105.0569	1
106.0647	154
120.0803	4
122.0958	999

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000610; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 11
77.0383	10
78.0461	3
94.0409	3
94.0648	37
95.0488	15
104.0492	2
105.0444	2
105.057	2
106.0647	999
120.0802	9
122.0958	806

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000611; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 11
77.0383	8
78.0461	4
79.0539	4
94.0409	1
94.0647	9
95.0487	6
104.0491	1
105.0443	2
106.0646	999
120.0802	4
122.0958	116

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000612; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 12
77.0383	10
78.0461	4
79.0539	10
92.0491	2
94.041	1
94.0648	3
95.0488	5
104.0492	1
105.0443	2
106.0646	999
120.0802	2
122.0958	19

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000613; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 13
77.0382	966
78.046	217
79.0539	999
81.0331	10
91.054	12
92.0491	167
94.041	8
94.0648	16
95.0488	568
104.0491	23
105.0443	390
120.0802	14
122.096	19

NAME: N,N-Dimethylaniline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 122.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=CC=CC=C1
INCHI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
INCHIKEY: InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C8H11N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000614; CAS 121-69-7; KEGG C02846; PUBCHEM CID; INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N; CHEMSPIDER 924;
Comment: PrecursorMz=122.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 11
77.0382	999
78.046	162
79.0538	596
81.0331	8
92.0491	64
93.057	3
94.0409	9
95.0487	611
104.049	12
105.0443	458
120.0803	4

NAME: N-Ethylbenzylamin; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNCC1=CC=CC=C1
INCHI: InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
INCHIKEY: InChIKey=HVAAHUDGWQAAOJ-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C9H13N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000713; CAS 3789-59-1; PUBCHEM CID; INCHIKEY HVAAHUDGWQAAOJ-UHFFFAOYSA-N; CHEMSPIDER 76094;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 1
89.0382	999

NAME: N-Ethylbenzylamin; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 136.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNCC1=CC=CC=C1
INCHI: InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
INCHIKEY: InChIKey=HVAAHUDGWQAAOJ-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C9H13N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000714; CAS 3789-59-1; PUBCHEM CID; INCHIKEY HVAAHUDGWQAAOJ-UHFFFAOYSA-N; CHEMSPIDER 76094;
Comment: PrecursorMz=136.1121, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 1
89.0382	999

NAME: Isoquinoline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 130.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C=NC=CC2=C1
INCHI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
INCHIKEY: InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H7N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000807; CAS 119-65-3; KEGG C06323; PUBCHEM CID; INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N; CHEMSPIDER 8098;
Comment: PrecursorMz=130.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
129.0567	999

NAME: Isoquinoline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 130.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C=NC=CC2=C1
INCHI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
INCHIKEY: InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H7N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000809; CAS 119-65-3; KEGG C06323; PUBCHEM CID; INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N; CHEMSPIDER 8098;
Comment: PrecursorMz=130.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 2
128.0494	973
129.0575	999

NAME: Isoquinoline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 130.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C=NC=CC2=C1
INCHI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
INCHIKEY: InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C9H7N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000810; CAS 119-65-3; KEGG C06323; PUBCHEM CID; INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N; CHEMSPIDER 8098;
Comment: PrecursorMz=130.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 1
128.0488	999

NAME: Isoquinoline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 130.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C=NC=CC2=C1
INCHI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
INCHIKEY: InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C9H7N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000811; CAS 119-65-3; KEGG C06323; PUBCHEM CID; INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N; CHEMSPIDER 8098;
Comment: PrecursorMz=130.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 4
95.0487	999
102.0459	375
128.0489	700
129.0441	26

NAME: Isoquinoline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 130.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C2C=NC=CC2=C1
INCHI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
INCHIKEY: InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C9H7N
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF000812; CAS 119-65-3; KEGG C06323; PUBCHEM CID; INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N; CHEMSPIDER 8098;
Comment: PrecursorMz=130.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 8
77.0382	999
81.0332	9
94.041	4
95.0487	538
102.046	138
128.0489	200
129.0441	20
129.0567	10

NAME: 2-Chlorobenzonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 138.0105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=C(C=CC=C1)C#N
INCHI: InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
INCHIKEY: InChIKey=NHWQMJMIYICNBP-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C7H4ClN
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF000911; CAS 873-32-5; PUBCHEM CID; INCHIKEY NHWQMJMIYICNBP-UHFFFAOYSA-N; CHEMSPIDER 12818;
Comment: PrecursorMz=138.0105, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 1
78.0335	999

NAME: 2-Chlorobenzonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 138.0105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=C(C=CC=C1)C#N
INCHI: InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
INCHIKEY: InChIKey=NHWQMJMIYICNBP-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C7H4ClN
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF000912; CAS 873-32-5; PUBCHEM CID; INCHIKEY NHWQMJMIYICNBP-UHFFFAOYSA-N; CHEMSPIDER 12818;
Comment: PrecursorMz=138.0105, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 1
78.0334	999

NAME: Benzimidazole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C=NC2=CC=CC=C12
INCHI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
INCHIKEY: InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001107; CAS 51-17-2; KEGG C02009; PUBCHEM CID; INCHIKEY HYZJCKYKOHLVJF-UHFFFAOYSA-N; CHEMSPIDER 5593;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 3
65.0024	806
77.0456	691
118.0522	999

NAME: Benzimidazole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C=NC2=CC=CC=C12
INCHI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
INCHIKEY: InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001108; CAS 51-17-2; KEGG C02009; PUBCHEM CID; INCHIKEY HYZJCKYKOHLVJF-UHFFFAOYSA-N; CHEMSPIDER 5593;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 2
77.0587	166
92.049	999

NAME: Benzimidazole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C=NC2=CC=CC=C12
INCHI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
INCHIKEY: InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001110; CAS 51-17-2; KEGG C02009; PUBCHEM CID; INCHIKEY HYZJCKYKOHLVJF-UHFFFAOYSA-N; CHEMSPIDER 5593;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 1
92.049	999

NAME: Benzimidazole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C=NC2=CC=CC=C12
INCHI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
INCHIKEY: InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001112; CAS 51-17-2; KEGG C02009; PUBCHEM CID; INCHIKEY HYZJCKYKOHLVJF-UHFFFAOYSA-N; CHEMSPIDER 5593;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 2
91.0413	124
118.0521	999

NAME: Benzimidazole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C=NC2=CC=CC=C12
INCHI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
INCHIKEY: InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001113; CAS 51-17-2; KEGG C02009; PUBCHEM CID; INCHIKEY HYZJCKYKOHLVJF-UHFFFAOYSA-N; CHEMSPIDER 5593;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 3
90.0334	484
91.0412	999
127.0171	92

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001203; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=55
Num Peaks: 1
91.0538	999

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001206; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
92.049	999

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001207; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
92.049	999

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001208; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 4
79.0414	19
91.0538	23
92.049	999
118.0522	68

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001209; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 6
78.0336	4
79.0413	71
91.0538	6
92.049	999
117.0443	11
118.052	124

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001210; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 6
78.0335	7
79.0413	100
91.0538	3
92.049	999
117.0443	11
118.052	138

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001211; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 9
78.0335	11
79.0413	126
83.0488	4
90.0335	4
91.0413	5
91.0539	3
92.049	999
117.0442	15
118.052	183

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001212; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 5
78.0335	581
83.0488	188
90.0334	396
91.0412	999
91.0539	79

NAME: 2-Cyano-3-methylpyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CN=C1C#N
INCHI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
INCHIKEY: InChIKey=WBXZCDIZXWDPBL-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF001213; CAS 20970-75-6; PUBCHEM CID; INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N; CHEMSPIDER 716358;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 2
83.0487	467
90.0334	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001301; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 3
57.0696	141
85.1011	999
102.1275	273

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001302; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
85.101	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001303; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=55
Num Peaks: 2
57.0696	131
85.101	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 65
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001304; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=65
Num Peaks: 2
57.0696	137
85.101	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001305; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=30
Num Peaks: 2
57.0696	129
85.1011	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001306; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 2
85.1011	90
102.1275	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001307; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 2
85.101	123
102.1274	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001308; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 2
85.101	163
102.1275	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001309; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 2
85.101	189
102.1275	999

NAME: 1-Hexylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 102.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCCN
INCHI: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIKEY: InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C6H15N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF001310; CAS 111-26-2; KEGG C08306; PUBCHEM CID; INCHIKEY BMVXCPBXGZKUPN-UHFFFAOYSA-N; CHEMSPIDER 7811;
Comment: PrecursorMz=102.1277, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 2
85.101	153
102.1274	999

NAME: 4-Amino-2-chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 129.0214
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC(Cl)=NC=C1
INCHI: InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
INCHIKEY: InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C5H5ClN2
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001506; CAS 14432-12-3; PUBCHEM CID; INCHIKEY BLBDTBCGPHPIJK-UHFFFAOYSA-N; CHEMSPIDER 76163;
Comment: PrecursorMz=129.0214, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
93.0443	999

NAME: 4-Amino-2-chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 129.0214
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC(Cl)=NC=C1
INCHI: InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
INCHIKEY: InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C5H5ClN2
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001507; CAS 14432-12-3; PUBCHEM CID; INCHIKEY BLBDTBCGPHPIJK-UHFFFAOYSA-N; CHEMSPIDER 76163;
Comment: PrecursorMz=129.0214, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
93.0443	999

NAME: 4-Amino-2-chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 129.0214
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC(Cl)=NC=C1
INCHI: InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
INCHIKEY: InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C5H5ClN2
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001508; CAS 14432-12-3; PUBCHEM CID; INCHIKEY BLBDTBCGPHPIJK-UHFFFAOYSA-N; CHEMSPIDER 76163;
Comment: PrecursorMz=129.0214, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 2
69.0444	44
93.0443	999

NAME: 4-Amino-2-chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 129.0214
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC(Cl)=NC=C1
INCHI: InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
INCHIKEY: InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C5H5ClN2
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001509; CAS 14432-12-3; PUBCHEM CID; INCHIKEY BLBDTBCGPHPIJK-UHFFFAOYSA-N; CHEMSPIDER 76163;
Comment: PrecursorMz=129.0214, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 2
93.0443	999
94.0521	9

NAME: 4-Amino-2-chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 129.0214
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC(Cl)=NC=C1
INCHI: InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
INCHIKEY: InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C5H5ClN2
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001510; CAS 14432-12-3; PUBCHEM CID; INCHIKEY BLBDTBCGPHPIJK-UHFFFAOYSA-N; CHEMSPIDER 76163;
Comment: PrecursorMz=129.0214, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 3
84.044	11
93.0443	999
94.0521	31

NAME: 4-Amino-2-chloropyridine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 129.0214
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC(Cl)=NC=C1
INCHI: InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)
INCHIKEY: InChIKey=BLBDTBCGPHPIJK-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C5H5ClN2
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001511; CAS 14432-12-3; PUBCHEM CID; INCHIKEY BLBDTBCGPHPIJK-UHFFFAOYSA-N; CHEMSPIDER 76163;
Comment: PrecursorMz=129.0214, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 4
69.0444	2
84.044	21
93.0443	999
110.047	9

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 25
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001601; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 10
164.0252	1
166.0409	1
178.0409	3
192.0567	1
193.0772	1
194.0474	1
203.0618	6
220.089	47
233.0907	5
289.1211	999

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001602; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 12
164.0253	16
166.0408	37
177.0278	11
178.0408	79
185.1191	6
191.0613	11
192.0567	23
193.077	64
194.0472	48
203.0617	143
220.0889	999
233.0905	117

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001603; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=55
Num Peaks: 13
69.0321	4
164.0252	30
165.0331	6
165.0453	5
166.0408	58
178.0409	66
185.1191	9
192.0567	24
193.0771	63
194.0472	55
203.0617	128
220.089	999
233.0905	104

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 65
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001604; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=65
Num Peaks: 13
164.0252	28
165.033	10
166.0408	45
175.0299	8
178.0408	75
185.119	8
191.0613	7
192.0567	25
193.0771	67
194.0473	44
203.0617	153
220.0889	999
233.0905	99

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001605; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=30
Num Peaks: 13
164.0253	25
166.0408	39
175.0299	10
177.0279	10
178.0409	74
185.1192	8
191.0615	8
192.0567	18
193.0771	62
194.0473	45
203.0618	139
220.089	999
233.0905	75

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 45
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001606; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 10
164.0252	5
165.033	1
166.0409	3
192.0567	1
193.0772	23
194.0473	2
203.0618	10
220.089	84
233.0907	1
289.1211	999

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 60
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001607; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 22
82.0396	29
82.0647	40
83.0474	79
91.0538	11
94.0647	12
95.0725	50
150.0097	76
164.0252	642
165.033	140
165.0455	22
166.0408	263
175.0299	40
178.0408	398
185.1191	52
191.0488	27
191.0615	18
192.0567	107
193.0771	473
194.0472	10
203.0617	341
220.089	999
289.1211	802

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 75
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001608; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 25
81.0695	66
82.0396	72
82.0648	46
83.0474	93
94.0647	12
95.0725	66
115.0537	53
126.0179	8
142.077	13
143.0597	11
143.0849	9
150.0097	163
163.0175	16
164.0252	999
165.033	114
166.0409	184
178.0409	374
185.119	37
191.0489	27
192.0567	71
193.0771	72
203.0618	91
220.0891	76
259.0352	7
259.0369	7

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 90
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001609; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 23
81.0695	66
82.0396	181
82.0648	36
83.0474	92
89.0382	54
94.0647	15
95.0725	33
115.0537	244
116.0615	353
142.077	31
143.0597	59
143.0849	23
146.0592	24
150.0097	327
152.0613	17
163.0174	25
164.0252	999
165.0331	81
166.0409	47
178.0409	180
184.1113	29
190.0411	19
191.049	24

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 105
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001610; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 17
81.0695	70
82.0396	434
83.0474	113
89.0382	881
90.046	106
91.0539	29
122.999	52
126.0179	135
146.0592	85
150.0097	755
163.0173	52
164.0252	999
166.0409	36
175.0299	78
178.0408	131
184.1113	45
190.0411	29

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 120
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001611; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 15
81.0695	20
82.0396	195
83.0474	21
89.0382	999
94.0647	14
95.0488	14
122.999	66
126.0179	14
146.0593	20
150.0097	286
152.0613	11
163.0171	10
164.0252	149
175.0299	13
178.0409	17

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 150
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001612; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 10
82.0396	106
83.0474	5
89.0381	999
94.0647	5
122.999	75
126.0178	10
146.0593	14
150.0096	103
164.0252	30
178.0409	4

NAME: Myclobutanil; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 289.1215
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
INCHIKEY: InChIKey=HZJKXKUJVSEEFU-UHFFFAOYNA-N
COLLISIONENERGY: 180
FORMULA: C15H17ClN4
RETENTIONTIME: 1.9
IONMODE: Positive
Links: MassBank UF001613; CAS 88671-89-0; KEGG C18477; PUBCHEM CID; INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N; CHEMSPIDER 6096;
Comment: PrecursorMz=289.1215, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 4
82.0396	999
91.0538	184
95.0487	369
150.0097	350

NAME: 1-Naphthonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 154.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N#CC1=CC=CC2=CC=CC=C12
INCHI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
INCHIKEY: InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C11H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF001808; PUBCHEM CID; INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N; CHEMSPIDER 6585;
Comment: PrecursorMz=154.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 3
103.0537	112
145.0641	999
153.0566	180

NAME: 1-Naphthonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 154.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N#CC1=CC=CC2=CC=CC=C12
INCHI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
INCHIKEY: InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C11H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF001809; PUBCHEM CID; INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N; CHEMSPIDER 6585;
Comment: PrecursorMz=154.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 5
103.0537	34
145.0641	182
153.0566	44
154.0644	999
156.0564	4

NAME: 1-Naphthonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 154.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N#CC1=CC=CC2=CC=CC=C12
INCHI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
INCHIKEY: InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C11H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF001810; PUBCHEM CID; INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N; CHEMSPIDER 6585;
Comment: PrecursorMz=154.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 3
77.0382	8
145.064	999
156.0565	29

NAME: 1-Naphthonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 154.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N#CC1=CC=CC2=CC=CC=C12
INCHI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
INCHIKEY: InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C11H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF001811; PUBCHEM CID; INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N; CHEMSPIDER 6585;
Comment: PrecursorMz=154.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 10
77.0382	93
95.0487	56
103.0537	180
125.038	10
126.0458	200
145.0641	999
152.0489	26
153.0566	474
154.0644	553
156.0565	27

NAME: 1-Naphthonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 154.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N#CC1=CC=CC2=CC=CC=C12
INCHI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
INCHIKEY: InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C11H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF001812; PUBCHEM CID; INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N; CHEMSPIDER 6585;
Comment: PrecursorMz=154.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 5
95.0487	316
119.0486	36
145.064	999
152.0487	45
156.0564	14

NAME: 1-Naphthonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 154.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N#CC1=CC=CC2=CC=CC=C12
INCHI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
INCHIKEY: InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C11H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF001813; PUBCHEM CID; INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N; CHEMSPIDER 6585;
Comment: PrecursorMz=154.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 9
81.0331	17
91.0538	45
95.0487	999
103.0537	67
119.0486	129
125.038	97
145.064	484
152.0488	35
156.0565	18

NAME: 1-Naphthonitrile; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 154.0651
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N#CC1=CC=CC2=CC=CC=C12
INCHI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
INCHIKEY: InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C11H7N
RETENTIONTIME: 1.4
IONMODE: Positive
Links: MassBank UF001814; PUBCHEM CID; INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N; CHEMSPIDER 6585;
Comment: PrecursorMz=154.0651, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 4
81.0332	27
91.0538	16
95.0487	999
145.064	76

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002906; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
92.0491	999

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002907; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 1
92.0491	999

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002908; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 1
91.0538	999

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002909; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 4
77.0382	1
91.0539	4
92.049	999
118.052	3

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002910; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 6
77.0383	2
91.0539	4
92.049	999
95.0487	1
102.0333	3
118.0521	10

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002911; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 7
77.0383	2
91.0539	4
92.0491	862
102.0333	11
105.0443	1
118.0521	15
119.0598	999

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002912; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 11
76.0178	2
77.0382	5
83.0488	2
90.0335	2
91.0413	1
91.0539	4
92.049	999
95.0487	2
105.0443	2
118.052	28
119.0598	730

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002913; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 7
83.0488	5
90.0335	10
90.046	2
91.0412	32
91.0539	5
92.049	999
118.052	61

NAME: 3-Aminobenzonitril; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 119.0604
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=CC(=C1)C#N
INCHI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
INCHIKEY: InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C7H6N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF002914; CAS 2237-30-1; PUBCHEM CID; INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N; CHEMSPIDER 21111842;
Comment: PrecursorMz=119.0604, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 6
77.0382	138
83.0488	61
90.0334	171
90.046	63
91.0412	999
95.0487	60

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 45
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003306; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=45
Num Peaks: 1
130.0645	999

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 60
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003307; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=60
Num Peaks: 2
115.0537	344
117.0568	999

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003308; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 5
115.0537	232
117.0567	999
130.0645	701
131.0724	50
143.0597	58

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003309; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 6
91.0538	15
105.0694	161
115.0537	271
117.0567	999
130.0645	534
131.0723	89

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003310; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 3
91.0539	18
93.0569	16
117.0567	999

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003311; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 4
90.046	250
91.0538	967
93.0569	999
95.0487	499

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003312; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 5
90.046	719
91.0538	671
93.0568	999
95.0487	789
143.0597	237

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003313; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 5
89.0382	590
90.046	999
91.0538	131
92.049	47
93.0569	395

NAME: 2-Methylindole; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 132.0808
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
INCHIKEY: InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C9H9N
RETENTIONTIME: 1.7
IONMODE: Positive
Links: MassBank UF003314; CAS 95-20-5; PUBCHEM CID; INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N; CHEMSPIDER 6954;
Comment: PrecursorMz=132.0808, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 2
91.0539	999
92.0491	698

NAME: 1,10-Phenanthroline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF003708; KEGG C00604; PUBCHEM CID; INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N; CHEMSPIDER 1278;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 1
154.0645	999

NAME: 1,10-Phenanthroline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF003709; KEGG C00604; PUBCHEM CID; INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N; CHEMSPIDER 1278;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 6
127.0536	55
145.0642	29
154.0644	999
155.0597	83
179.0598	187
180.0676	23

NAME: 1,10-Phenanthroline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF003710; KEGG C00604; PUBCHEM CID; INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N; CHEMSPIDER 1278;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 10
127.0537	18
128.0489	3
145.0642	11
146.0595	1
153.0567	2
154.0645	130
155.0597	24
179.0598	26
180.0676	3
181.0752	999

NAME: 1,10-Phenanthroline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF003711; KEGG C00604; PUBCHEM CID; INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N; CHEMSPIDER 1278;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 19
77.0383	2
95.0488	1
103.0538	5
117.0694	1
126.0459	5
127.0537	103
128.0489	32
129.0441	2
145.0642	49
146.0594	8
152.0489	7
153.0567	17
154.0644	378
155.0596	126
170.0593	17
179.0597	79
180.055	2
180.0675	15
181.0751	999

NAME: 1,10-Phenanthroline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF003712; KEGG C00604; PUBCHEM CID; INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N; CHEMSPIDER 1278;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 34
77.0383	39
91.0539	1
95.0488	22
96.044	3
101.0382	3
103.0538	21
105.0443	15
115.0538	2
117.0568	1
117.0694	4
119.0487	4
125.0381	7
126.0459	52
127.0537	383
128.0489	148
129.0441	44
141.0567	2
142.052	2
143.0485	1
145.0642	149
146.0594	34
152.0489	36
153.0442	5
153.0567	81
154.0644	755
155.0596	429
156.0567	2
157.0515	1
170.0592	63
179.0597	179
180.055	14
180.0675	32
181.0752	999
185.0463	7

NAME: 1,10-Phenanthroline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF003713; KEGG C00604; PUBCHEM CID; INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N; CHEMSPIDER 1278;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 54
75.0226	132
76.0305	2
77.0383	569
78.0335	22
81.0332	6
89.0383	2
91.0539	36
92.0256	1
92.0259	1
94.041	4
95.0488	306
96.044	34
99.0225	22
101.0381	89
102.0334	9
102.0459	8
103.0538	59
104.049	8
105.0443	244
113.0382	3
115.0412	3
115.0537	15
117.0568	5
117.0694	8
119.0487	97
120.0439	7
125.0381	118
126.0459	683
127.0536	999
130.0645	2
140.0488	4
141.0567	5
142.0519	7
143.0485	32
144.0438	2
145.0641	308
146.0594	84
151.041	17
152.0488	176
153.0441	44
153.0566	419
154.0644	828
156.0549	4
156.0566	4
157.0514	3
161.0588	2
166.0521	2
170.0592	198
178.0519	4
179.0596	337
180.0548	50
180.0674	32
181.0752	382
185.0464	44

NAME: 1,10-Phenanthroline; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 181.076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
INCHI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIKEY: InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C12H8N2
RETENTIONTIME: 2
IONMODE: Positive
Links: MassBank UF003714; KEGG C00604; PUBCHEM CID; INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N; CHEMSPIDER 1278;
Comment: PrecursorMz=181.076, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 47
75.0226	566
76.0305	13
77.0382	823
78.0335	51
81.0332	6
89.0383	10
91.0539	35
94.041	5
95.0487	393
96.044	54
99.0225	112
101.0381	145
102.0333	64
102.0459	35
103.0538	12
104.049	10
105.0442	340
113.0381	11
115.0412	5
115.0537	20
117.0569	4
119.0486	110
120.0439	12
125.0381	138
126.0458	999
127.0536	345
128.0488	233
140.0488	7
143.0485	30
144.0437	2
145.0641	92
146.0594	24
151.041	50
152.0488	187
153.044	56
153.0566	258
154.0644	158
155.0596	356
157.0514	2
161.059	2
170.0592	114
178.0519	5
179.0596	136
180.0549	23
180.0675	3
181.0752	26
185.0463	16

NAME: Diphenylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 170.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIKEY: InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N
COLLISIONENERGY: 25
FORMULA: C12H11N
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF005001; CAS 122-39-4; KEGG C11016; PUBCHEM CID; INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N; CHEMSPIDER 11003;
Comment: PrecursorMz=170.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=25
Num Peaks: 1
92.0491	999

NAME: Diphenylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 170.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIKEY: InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N
COLLISIONENERGY: 75
FORMULA: C12H11N
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF005008; CAS 122-39-4; KEGG C11016; PUBCHEM CID; INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N; CHEMSPIDER 11003;
Comment: PrecursorMz=170.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=75
Num Peaks: 2
92.0491	489
93.0569	999

NAME: Diphenylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 170.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIKEY: InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N
COLLISIONENERGY: 90
FORMULA: C12H11N
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF005009; CAS 122-39-4; KEGG C11016; PUBCHEM CID; INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N; CHEMSPIDER 11003;
Comment: PrecursorMz=170.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=90
Num Peaks: 3
92.0491	376
93.0569	999
128.0615	108

NAME: Diphenylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 170.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIKEY: InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N
COLLISIONENERGY: 105
FORMULA: C12H11N
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF005010; CAS 122-39-4; KEGG C11016; PUBCHEM CID; INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N; CHEMSPIDER 11003;
Comment: PrecursorMz=170.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=105
Num Peaks: 2
92.0491	316
93.0569	999

NAME: Diphenylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 170.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIKEY: InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N
COLLISIONENERGY: 120
FORMULA: C12H11N
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF005011; CAS 122-39-4; KEGG C11016; PUBCHEM CID; INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N; CHEMSPIDER 11003;
Comment: PrecursorMz=170.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=120
Num Peaks: 2
92.049	145
93.0569	999

NAME: Diphenylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 170.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIKEY: InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N
COLLISIONENERGY: 150
FORMULA: C12H11N
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF005012; CAS 122-39-4; KEGG C11016; PUBCHEM CID; INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N; CHEMSPIDER 11003;
Comment: PrecursorMz=170.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=150
Num Peaks: 3
92.0491	54
93.0569	999
169.0641	61

NAME: Diphenylamine; ESI-ITFT; direct injection; MS2; CE
PRECURSORMZ: 170.0964
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
INCHIKEY: InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N
COLLISIONENERGY: 180
FORMULA: C12H11N
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF005013; CAS 122-39-4; KEGG C11016; PUBCHEM CID; INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N; CHEMSPIDER 11003;
Comment: PrecursorMz=170.0964, PrecursorType=[M+H]+, InstrumentType=ESI-ITFT, CE=180
Num Peaks: 4
92.0491	117
93.0569	999
128.0615	86
169.0638	131

NAME: Dichlorvos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9532
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=O)(OC)OC=C(Cl)Cl
INCHI: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
INCHIKEY: InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H7Cl2O4P
RETENTIONTIME: 21.4
IONMODE: Positive
Links: MassBank UF400101; CAS 62-73-7; CHEBI 34690; KEGG C14430; PUBCHEM CID; INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N; CHEMSPIDER 2931;
Comment: PrecursorMz=220.9532, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 11
76.9791	2
78.9943	64
94.9449	15
96.9604	27
97.0046	4
109.0048	242
112.9998	16
127.0154	999
130.966	3
144.9816	22
220.953	23

NAME: Dichlorvos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9532
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=O)(OC)OC=C(Cl)Cl
INCHI: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
INCHIKEY: InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C4H7Cl2O4P
RETENTIONTIME: 21.4
IONMODE: Positive
Links: MassBank UF400102; CAS 62-73-7; CHEBI 34690; KEGG C14430; PUBCHEM CID; INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N; CHEMSPIDER 2931;
Comment: PrecursorMz=220.9532, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
76.9789	8
78.9944	207
94.945	75
96.9605	48
97.0049	19
109.0049	206
112.9998	82
127.0155	999
130.9659	8

NAME: Dichlorvos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9532
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=O)(OC)OC=C(Cl)Cl
INCHI: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
INCHIKEY: InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C4H7Cl2O4P
RETENTIONTIME: 21.4
IONMODE: Positive
Links: MassBank UF400103; CAS 62-73-7; CHEBI 34690; KEGG C14430; PUBCHEM CID; INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N; CHEMSPIDER 2931;
Comment: PrecursorMz=220.9532, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
76.979	5
78.9944	26
109.0049	999
127.0155	473
144.9816	977
190.9424	4
220.9531	59

NAME: Dichlorvos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 220.9532
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=O)(OC)OC=C(Cl)Cl
INCHI: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
INCHIKEY: InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C4H7Cl2O4P
RETENTIONTIME: 21.4
IONMODE: Positive
Links: MassBank UF400104; CAS 62-73-7; CHEBI 34690; KEGG C14430; PUBCHEM CID; INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N; CHEMSPIDER 2931;
Comment: PrecursorMz=220.9532, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
76.9788	6
78.9944	30
109.0049	990
127.0154	498
144.9815	999
190.9426	5

NAME: Azinphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 318.013
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
INCHI: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
INCHIKEY: InChIKey=CJJOSEISRRTUQB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H12N3O3PS2
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF400201; CAS 86-50-0; CHEBI 2953; KEGG C11018; PUBCHEM CID; INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N; CHEMSPIDER 2181;
Comment: PrecursorMz=318.013, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 1
124.9821	999

NAME: Azinphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 318.013
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
INCHI: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
INCHIKEY: InChIKey=CJJOSEISRRTUQB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H12N3O3PS2
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF400202; CAS 86-50-0; CHEBI 2953; KEGG C11018; PUBCHEM CID; INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N; CHEMSPIDER 2181;
Comment: PrecursorMz=318.013, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
124.9818	999

NAME: Azinphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 318.013
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
INCHI: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
INCHIKEY: InChIKey=CJJOSEISRRTUQB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H12N3O3PS2
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF400203; CAS 86-50-0; CHEBI 2953; KEGG C11018; PUBCHEM CID; INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N; CHEMSPIDER 2181;
Comment: PrecursorMz=318.013, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
124.9821	36
170.9701	113
260.9804	999

NAME: Azinphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 318.013
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
INCHI: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
INCHIKEY: InChIKey=CJJOSEISRRTUQB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H12N3O3PS2
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF400204; CAS 86-50-0; CHEBI 2953; KEGG C11018; PUBCHEM CID; INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N; CHEMSPIDER 2181;
Comment: PrecursorMz=318.013, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
124.9815	60
170.9697	134
260.9803	999

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)CSP(=S)(OC)OC
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H12NO3PS2
RETENTIONTIME: 18.5
IONMODE: Positive
Links: MassBank UF400301; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 7
78.9943	100
88.0216	45
124.9819	999
142.9925	499
156.9537	113
170.9694	109
198.904	49

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)CSP(=S)(OC)OC
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C5H12NO3PS2
RETENTIONTIME: 18.5
IONMODE: Positive
Links: MassBank UF400302; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
78.9943	402
124.9819	999
142.9926	549
156.9544	72
198.9034	162

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)CSP(=S)(OC)OC
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C5H12NO3PS2
RETENTIONTIME: 18.5
IONMODE: Positive
Links: MassBank UF400303; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
88.0215	8
170.9698	62
173.9726	12
198.9646	999

NAME: Dimethoate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.0069
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)CSP(=S)(OC)OC
INCHI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
INCHIKEY: InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C5H12NO3PS2
RETENTIONTIME: 18.5
IONMODE: Positive
Links: MassBank UF400304; CAS 60-51-5; CHEBI 34714; KEGG C14326; PUBCHEM CID; INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N; CHEMSPIDER 2973;
Comment: PrecursorMz=230.0069, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
88.0216	12
170.97	62
173.9729	14
198.9646	999

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10Cl2N2O
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF400401; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
72.0444	999
159.9716	105
187.9665	37

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H10Cl2N2O
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF400402; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 2
72.0444	999
159.9716	179

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H10Cl2N2O
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF400403; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
72.0444	999
187.967	37

NAME: Diuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 233.0243
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H10Cl2N2O
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF400404; CAS 330-54-1; PUBCHEM CID; INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N; CHEMSPIDER 3008;
Comment: PrecursorMz=233.0243, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
72.0444	999

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H18N2O
RETENTIONTIME: 23.4
IONMODE: Positive
Links: MassBank UF400501; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
72.0443	999
107.0853	6
117.0695	3
120.0443	16
134.0964	113
147.0917	7
162.0915	37
165.1022	198
188.0948	6
207.1491	82

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H18N2O
RETENTIONTIME: 23.4
IONMODE: Positive
Links: MassBank UF400502; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
72.0443	999
107.0855	34
117.0699	13
119.0729	24
120.0443	15
134.0964	111
147.0917	17
162.0915	6
165.102	7

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H18N2O
RETENTIONTIME: 23.4
IONMODE: Positive
Links: MassBank UF400503; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
72.0443	999
120.0444	13
134.0965	5
162.0912	68
165.1021	918
188.0945	11
207.149	27

NAME: Isoproturon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 207.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1
INCHI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
INCHIKEY: InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H18N2O
RETENTIONTIME: 23.4
IONMODE: Positive
Links: MassBank UF400504; CAS 34123-59-6; KEGG C11005; PUBCHEM CID; INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N; CHEMSPIDER 33695;
Comment: PrecursorMz=207.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 5
72.0443	999
120.0443	10
134.0965	12
162.0913	70
165.1021	894

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H21N2O3PS
RETENTIONTIME: 26.3
IONMODE: Positive
Links: MassBank UF400601; CAS 333-41-5; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
84.0444	44
96.9508	219
98.9841	10
100.0215	68
114.9613	163
153.1022	524
169.0794	999
188.0782	7
188.0975	7
188.1155	5

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H21N2O3PS
RETENTIONTIME: 26.3
IONMODE: Positive
Links: MassBank UF400602; CAS 333-41-5; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
84.0444	344
96.9508	681
98.984	125
100.0215	999
114.9614	528
153.1019	245
169.0794	770
188.0982	148
188.1164	150

NAME: Diazinon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 305.1083
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
INCHI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIKEY: InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H21N2O3PS
RETENTIONTIME: 26.3
IONMODE: Positive
Links: MassBank UF400603; CAS 333-41-5; KEGG C14324; PUBCHEM CID; INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N; CHEMSPIDER 2909;
Comment: PrecursorMz=305.1083, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
100.0214	2
153.1022	510
169.0793	999
188.0781	2

NAME: Chlorotoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H13ClN2O
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF400701; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 6
72.0443	999
125.0154	4
140.0261	120
153.0214	5
168.021	55
213.0789	46

NAME: Chlorotoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H13ClN2O
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF400702; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
72.0443	999
125.0152	32
140.0261	160
153.0216	10
168.021	11

NAME: Chlorotoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H13ClN2O
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF400703; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
72.0443	999
168.0209	28
213.0787	476

NAME: Chlorotoluron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 213.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1
INCHI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIKEY: InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H13ClN2O
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF400704; CAS 15545-48-9; PUBCHEM CID; INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N; CHEMSPIDER 25472;
Comment: PrecursorMz=213.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 2
72.0444	999
168.021	22

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7N3
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank UF400801; CAS 934-32-7; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 4
92.0494	5
93.0572	1
107.0601	1
134.0711	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H7N3
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank UF400802; CAS 934-32-7; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 4
92.0494	155
93.0572	28
107.0603	34
134.0711	999

NAME: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
INCHIKEY: InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H7N3
RETENTIONTIME: 8.4
IONMODE: Positive
Links: MassBank UF400803; CAS 934-32-7; KEGG C10901; PUBCHEM CID; INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N; CHEMSPIDER 13035;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 1
134.0711	999

NAME: Imazalil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1
INCHI: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
INCHIKEY: InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H14Cl2N2O
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF400901; CAS 35554-44-0; KEGG D03997; PUBCHEM CID; INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N; CHEMSPIDER 34116;
Comment: PrecursorMz=297.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
81.0448	87
109.076	207
158.9762	999
172.9919	194
176.0387	156
188.0944	51
200.9862	68
255.0081	130

NAME: Imazalil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1
INCHI: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
INCHIKEY: InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C14H14Cl2N2O
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF400902; CAS 35554-44-0; KEGG D03997; PUBCHEM CID; INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N; CHEMSPIDER 34116;
Comment: PrecursorMz=297.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
81.0447	141
109.076	42
141.0699	96
149.015	13
158.9761	999
164.0386	9
172.9918	90
176.0388	33
203.037	9

NAME: Imazalil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1
INCHI: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
INCHIKEY: InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C14H14Cl2N2O
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF400903; CAS 35554-44-0; KEGG D03997; PUBCHEM CID; INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N; CHEMSPIDER 34116;
Comment: PrecursorMz=297.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 15
109.076	39
149.0154	4
158.9762	336
164.0386	2
172.9919	86
175.0311	10
176.0386	228
184.9918	72
186.9702	2
188.0947	4
199.0076	41
200.9867	729
211.0075	63
229.018	42
255.0085	999

NAME: Imazalil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 297.0556
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1
INCHI: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
INCHIKEY: InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C14H14Cl2N2O
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF400904; CAS 35554-44-0; KEGG D03997; PUBCHEM CID; INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N; CHEMSPIDER 34116;
Comment: PrecursorMz=297.0556, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 16
109.0761	38
141.0698	3
149.0153	2
158.9763	339
164.0382	2
172.992	82
175.0311	8
176.0387	220
184.992	69
186.9699	3
199.0076	41
200.9869	731
203.037	9
211.0076	62
229.0182	39
255.0087	999

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H11F5N2O2
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF401001; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 28
78.0339	4
95.0129	1
96.0445	5
122.0239	5
140.0318	2
145.0254	2
169.0525	16
172.037	1
183.0418	29
185.0513	7
190.0465	23
191.0542	4
196.0364	1
197.0481	2
205.0574	3
210.0528	26
213.0466	5
216.0464	2
218.0415	37
219.0493	28
233.0523	69
238.0476	193
246.0363	213
266.0424	999
284.0532	60
335.0634	6
355.0695	2
377.0709	25

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C19H11F5N2O2
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF401002; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 27
78.0339	129
95.0127	10
96.0445	108
122.0237	30
140.0312	21
141.0574	225
145.026	249
158.0403	155
169.0524	562
172.0368	33
183.0417	727
185.051	117
190.0464	672
191.0546	30
196.0368	39
197.0479	13
205.0576	34
210.0526	233
213.0465	22
216.0452	23
218.0412	999
219.0492	26
233.0525	75
238.0475	755
246.0362	557
266.0425	377
284.0531	19

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H11F5N2O2
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF401003; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 9
198.0552	1
233.0522	12
238.0478	1
246.0361	34
266.0422	999
335.0628	12
355.0691	15
375.075	162
377.071	1

NAME: Diflufenican; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 395.0813
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1
INCHI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
INCHIKEY: InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C19H11F5N2O2
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF401004; CAS 83164-33-4; PUBCHEM CID; INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N; CHEMSPIDER 82834;
Comment: PrecursorMz=395.0813, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
198.0553	1
233.0525	10
246.0363	35
266.0424	999
335.0628	12
355.0693	16
375.0752	153
377.0708	1

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H15F2N3Si
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF401101; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 49
70.0399	31
77.0386	190
79.001	49
79.0543	14
80.9967	28
91.0542	30
95.0492	15
103.0542	19
105.0447	61
105.0699	71
109.0447	24
125.0217	30
127.0123	25
128.062	7
129.0701	3
131.0599	7
141.0167	49
141.0699	34
143.0123	8
149.022	5
151.0373	78
152.0619	44
153.0699	61
155.0605	4
157.028	64
159.0071	4
164.0626	8
165.0698	999
166.0776	134
169.0479	153
171.0436	73
175.0221	5
178.0775	24
179.0854	29
181.0758	12
183.0602	50
185.076	211
193.0762	6
199.0377	17
217.0479	24
219.0435	168
225.0532	3
227.0687	47
231.0433	8
232.0511	11
245.0592	6
245.0793	23
247.0748	50
265.0857	3

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C16H15F2N3Si
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF401102; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 51
70.04	27
77.0386	304
79.0011	39
79.0543	44
80.9967	17
91.0543	177
95.0491	25
103.0543	57
105.0448	91
105.0699	98
109.0448	197
115.0543	57
123.0061	45
125.0218	65
127.0123	47
128.062	12
129.0701	4
131.0602	3
139.0543	26
141.0168	61
141.07	18
143.0127	7
149.022	22
151.0375	40
152.0621	191
153.07	72
155.0606	18
157.0281	73
159.0075	3
164.0622	77
165.0699	999
169.0481	55
170.0526	51
171.0442	10
175.0224	6
178.0778	45
179.0856	19
181.0759	7
183.0605	166
184.0685	31
185.0762	91
199.0379	25
217.0284	13
217.0482	29
219.0437	150
225.0533	3
227.0687	9
231.0439	6
232.0514	2
235.0386	45
245.0793	3

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C16H15F2N3Si
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF401103; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 25
91.0543	1
105.07	2
109.0442	2
127.0125	2
141.0702	1
151.0374	9
152.0623	3
153.0698	1
157.0272	1
165.07	99
166.0482	1
166.0778	21
169.048	274
171.0437	5
179.0856	2
183.0638	15
185.0763	4
191.0438	2
193.0594	2
199.0374	4
219.0437	6
220.0702	17
227.069	5
247.0749	999
265.0859	5

NAME: Flusilazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 316.1076
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
INCHI: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
INCHIKEY: InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C16H15F2N3Si
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF401104; CAS 85509-19-9; PUBCHEM CID; INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N; CHEMSPIDER 66326;
Comment: PrecursorMz=316.1076, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 25
91.0542	1
105.07	1
127.0122	2
141.07	1
151.0375	10
152.0622	3
153.0698	1
165.07	115
166.0487	1
166.0779	25
169.048	282
171.0438	5
183.064	15
185.0762	5
191.0437	1
193.0596	1
193.0763	1
199.0376	3
219.0438	8
220.0702	16
227.0691	6
232.0518	1
245.0595	1
247.0748	999
265.0856	5

NAME: Trifloxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 409.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F
INCHI: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
INCHIKEY: InChIKey=ONCZDRURRATYFI-TVJDWZFNSA-N
COLLISIONENERGY: 35
FORMULA: C20H19F3N2O4
RETENTIONTIME: 26.7
IONMODE: Positive
Links: MassBank UF401201; CAS 141517-21-7; INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N; CHEMSPIDER 9839700;
Comment: PrecursorMz=409.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 35
79.0544	5
89.0387	15
90.0468	5
91.0543	112
103.0543	17
105.07	63
115.0542	8
116.0495	608
117.0573	150
118.0652	155
119.0492	39
119.0604	6
128.0498	6
130.0652	73
131.073	604
132.0444	112
132.0808	186
133.0522	8
134.0602	8
143.0367	53
144.0444	6
145.026	430
146.0601	325
147.0679	106
148.0758	14
159.0416	14
161.0472	67
173.0322	239
174.0551	11
175.063	22
178.0861	15
186.0526	999
188.0969	9
188.1092	5
206.0813	89

NAME: Trifloxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 409.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F
INCHI: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
INCHIKEY: InChIKey=ONCZDRURRATYFI-TVJDWZFNSA-N
COLLISIONENERGY: 55
FORMULA: C20H19F3N2O4
RETENTIONTIME: 26.7
IONMODE: Positive
Links: MassBank UF401202; CAS 141517-21-7; INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N; CHEMSPIDER 9839700;
Comment: PrecursorMz=409.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 29
79.0543	8
89.0387	142
90.0465	75
91.0543	176
103.0544	24
105.07	23
115.0545	7
116.0496	444
117.0573	220
118.0652	154
119.0493	18
119.0603	3
128.0494	6
130.0652	196
131.073	293
132.0445	100
132.0808	43
133.0522	9
134.0602	4
143.0367	24
144.0447	3
145.026	999
146.0601	84
147.0678	17
148.0753	6
159.0419	14
161.0471	31
173.0323	82
186.0526	96

NAME: Trifloxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 409.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F
INCHI: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
INCHIKEY: InChIKey=ONCZDRURRATYFI-TVJDWZFNSA-N
COLLISIONENERGY: 50
FORMULA: C20H19F3N2O4
RETENTIONTIME: 26.7
IONMODE: Positive
Links: MassBank UF401203; CAS 141517-21-7; INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N; CHEMSPIDER 9839700;
Comment: PrecursorMz=409.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 24
116.0496	22
117.0573	5
118.0653	2
119.049	1
128.0495	1
130.0652	10
131.0731	30
132.0445	6
132.0809	44
143.0367	7
145.026	34
146.0601	80
147.068	3
148.0759	3
162.0917	15
173.0322	4
174.055	4
175.0629	12
178.0866	11
186.0527	662
188.0974	2
206.0813	999
333.1225	1
377.1106	2

NAME: Trifloxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 409.137
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F
INCHI: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
INCHIKEY: InChIKey=ONCZDRURRATYFI-TVJDWZFNSA-N
COLLISIONENERGY: 80
FORMULA: C20H19F3N2O4
RETENTIONTIME: 26.7
IONMODE: Positive
Links: MassBank UF401204; CAS 141517-21-7; INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N; CHEMSPIDER 9839700;
Comment: PrecursorMz=409.137, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 23
116.0495	23
117.0572	4
118.0654	1
119.0491	1
130.0653	9
131.073	27
132.0445	6
132.0808	46
143.0366	8
145.0259	34
146.0601	81
147.0678	5
148.0759	4
162.0915	12
173.0325	5
174.055	4
175.0628	14
178.0865	10
186.0526	635
188.1096	1
206.0812	999
333.1213	1
377.1112	3

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H13ClO5S
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF401301; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
97.0284	15
111.044	999
139.0389	768
157.0496	149
190.9927	15
214.0624	83
240.9724	49
293.0481	62

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H13ClO5S
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF401302; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
97.0282	46
111.044	999
139.0388	143
214.0623	272
240.971	57

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H13ClO5S
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF401303; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
111.044	132
139.0389	999
157.0497	29
190.9928	31
249.0312	16
293.0478	268

NAME: Sulcotrione; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 329.0245
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1
INCHI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
INCHIKEY: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H13ClO5S
RETENTIONTIME: 21.3
IONMODE: Positive
Links: MassBank UF401304; CAS 99105-77-8; PUBCHEM CID; INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N; CHEMSPIDER 82858;
Comment: PrecursorMz=329.0245, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
111.044	119
139.039	999
157.0496	27
190.9926	30
249.0318	21
293.0479	279

NAME: Propoxycarbazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 399.0969
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
INCHI: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
INCHIKEY: InChIKey=JTHMVYBOQLDDIY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H18N4O7S
RETENTIONTIME: 22.3
IONMODE: Positive
Links: MassBank UF401401; CAS 145026-81-9; INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N; CHEMSPIDER 154427;
Comment: PrecursorMz=399.0969, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 9
77.0387	76
79.0544	30
90.0339	70
105.0451	30
116.0455	999
120.0208	41
135.0441	694
199.0062	178
209.9857	147

NAME: Propoxycarbazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 399.0969
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
INCHI: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
INCHIKEY: InChIKey=JTHMVYBOQLDDIY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H18N4O7S
RETENTIONTIME: 22.3
IONMODE: Positive
Links: MassBank UF401402; CAS 145026-81-9; INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N; CHEMSPIDER 154427;
Comment: PrecursorMz=399.0969, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 7
77.0386	403
79.0544	41
90.0339	359
105.0447	188
116.0454	999
120.0203	51
135.0439	231

NAME: Propoxycarbazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 399.0969
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
INCHI: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
INCHIKEY: InChIKey=JTHMVYBOQLDDIY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H18N4O7S
RETENTIONTIME: 22.3
IONMODE: Positive
Links: MassBank UF401403; CAS 145026-81-9; INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N; CHEMSPIDER 154427;
Comment: PrecursorMz=399.0969, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
116.0454	26
135.0438	13
158.0924	114
172.108	36
199.006	686
215.1139	93
367.0706	999

NAME: Propoxycarbazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 399.0969
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
INCHI: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
INCHIKEY: InChIKey=JTHMVYBOQLDDIY-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C15H18N4O7S
RETENTIONTIME: 22.3
IONMODE: Positive
Links: MassBank UF401404; CAS 145026-81-9; INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N; CHEMSPIDER 154427;
Comment: PrecursorMz=399.0969, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
116.0455	29
135.0442	29
158.0924	103
172.1083	24
199.006	608
209.9848	10
215.1138	73
367.0706	999

NAME: Thiabendazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0433
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C2=CC=CC=C2N=C1C1=CSC=N1
INCHI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
INCHIKEY: InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H7N3S
RETENTIONTIME: 15.5
IONMODE: Positive
Links: MassBank UF401501; CAS 148-79-8; KEGG D00372; PUBCHEM CID; INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N; CHEMSPIDER 5237;
Comment: PrecursorMz=202.0433, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 6
92.0496	1
131.0605	2
143.0606	1
158.0714	3
175.0325	145
202.0432	999

NAME: Thiabendazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0433
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C2=CC=CC=C2N=C1C1=CSC=N1
INCHI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
INCHIKEY: InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H7N3S
RETENTIONTIME: 15.5
IONMODE: Positive
Links: MassBank UF401502; CAS 148-79-8; KEGG D00372; PUBCHEM CID; INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N; CHEMSPIDER 5237;
Comment: PrecursorMz=202.0433, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 7
92.0495	73
131.0604	241
143.0604	36
158.0713	39
170.0714	15
175.0324	999
202.0433	681

NAME: Thiabendazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0433
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C2=CC=CC=C2N=C1C1=CSC=N1
INCHI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
INCHIKEY: InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H7N3S
RETENTIONTIME: 15.5
IONMODE: Positive
Links: MassBank UF401503; CAS 148-79-8; KEGG D00372; PUBCHEM CID; INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N; CHEMSPIDER 5237;
Comment: PrecursorMz=202.0433, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
158.0711	1
175.0323	98
202.0431	999

NAME: Thiabendazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0433
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: N1C2=CC=CC=C2N=C1C1=CSC=N1
INCHI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
INCHIKEY: InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H7N3S
RETENTIONTIME: 15.5
IONMODE: Positive
Links: MassBank UF401504; CAS 148-79-8; KEGG D00372; PUBCHEM CID; INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N; CHEMSPIDER 5237;
Comment: PrecursorMz=202.0433, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
131.0601	5
158.071	24
170.0714	4
175.0321	999

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C13H18O5S
RETENTIONTIME: 24.2
IONMODE: Positive
Links: MassBank UF401601; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 24
91.0543	33
93.0699	44
103.0542	24
105.0699	108
107.0492	13
109.0286	8
109.0648	29
115.0542	35
117.0697	22
119.0495	9
121.0648	999
123.0444	9
133.0648	279
134.0727	65
135.0803	36
137.0598	242
143.0491	8
145.0648	57
147.0442	12
149.0961	27
161.0597	540
162.0675	212
163.0754	61
173.071	118

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C13H18O5S
RETENTIONTIME: 24.2
IONMODE: Positive
Links: MassBank UF401602; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 24
77.0386	186
79.0543	253
91.0543	584
93.0699	244
103.0543	705
105.0699	999
107.0492	157
109.0286	46
109.0648	162
115.0542	470
117.0698	121
119.0492	110
121.0648	877
123.0439	50
133.0648	588
134.0727	287
135.0801	73
137.0597	252
143.0494	49
145.0647	82
147.0441	71
161.0596	237
162.0675	103
173.0712	92

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C13H18O5S
RETENTIONTIME: 24.2
IONMODE: Positive
Links: MassBank UF401603; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 8
121.0648	75
149.0961	15
163.0755	50
208.1093	7
217.0652	4
241.053	100
259.0635	999
269.0832	1

NAME: Ethofumesate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 287.0948
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C
INCHI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
INCHIKEY: InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C13H18O5S
RETENTIONTIME: 24.2
IONMODE: Positive
Links: MassBank UF401604; CAS 26225-79-6; PUBCHEM CID; INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N; CHEMSPIDER 30816;
Comment: PrecursorMz=287.0948, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
121.0649	110
149.0963	16
163.0755	58
208.1098	6
217.0648	4
241.0531	101
259.0636	999
269.0853	2

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H10N4O
RETENTIONTIME: 17.8
IONMODE: Positive
Links: MassBank UF401701; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 39
72.0443	6
72.0556	12
77.0386	34
79.0542	48
83.024	29
89.0386	26
91.054	2
92.0495	15
93.0576	3
95.0495	3
100.0505	4
103.0544	3
104.0495	279
105.0447	11
105.0573	29
106.0651	68
107.0603	6
116.0495	5
117.0447	9
117.0572	4
118.0524	2
118.0654	4
119.0604	14
120.0807	3
130.0651	37
131.0604	3
132.068	3
134.0713	26
143.0605	3
145.0396	64
158.0713	33
159.0791	32
160.0628	1
173.0711	2
174.0787	201
175.0977	999
186.0661	7
187.074	6
203.0927	564

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H10N4O
RETENTIONTIME: 17.8
IONMODE: Positive
Links: MassBank UF401702; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 31
72.0557	11
77.0385	171
79.0542	89
83.024	49
89.0385	45
91.0541	8
92.0495	52
93.0572	9
95.0491	24
103.054	8
104.0494	999
105.0446	63
105.0572	96
106.065	51
107.0603	21
116.0492	7
117.0446	18
117.0573	5
118.0525	65
118.0653	7
119.0603	22
130.065	46
131.0602	6
134.0711	23
145.0396	19
158.0713	17
159.079	69
174.0786	70
175.0977	320
187.0742	6
203.0925	35

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H10N4O
RETENTIONTIME: 17.8
IONMODE: Positive
Links: MassBank UF401703; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 42
72.0444	12
77.0386	14
79.0542	42
83.024	3
89.0386	11
91.054	2
93.0573	1
94.065	1
100.0506	6
103.0542	6
104.0494	97
105.045	1
105.0574	1
106.065	147
115.0542	1
116.0496	9
117.0337	4
117.0447	3
117.0572	8
118.065	5
119.0604	15
120.0808	13
130.0651	81
131.0492	2
132.0682	8
132.0808	3
134.0602	3
134.0714	7
143.0603	4
145.0395	112
147.0916	3
148.0763	1
158.0601	19
158.0712	10
160.0629	1
168.0558	2
174.0787	302
175.0866	42
175.0977	374
186.0662	19
187.0742	3
203.0926	999

NAME: Metamitron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 203.0927
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
INCHI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
INCHIKEY: InChIKey=VHCNQEUWZYOAEV-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H10N4O
RETENTIONTIME: 17.8
IONMODE: Positive
Links: MassBank UF401704; CAS 41394-05-2; KEGG C10930; PUBCHEM CID; INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N; CHEMSPIDER 35563;
Comment: PrecursorMz=203.0927, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 42
72.0444	34
77.0386	47
79.0542	118
83.024	8
89.0386	34
91.0543	5
93.0572	3
94.0652	8
100.0506	17
103.0543	19
104.0495	272
105.0574	2
106.0651	393
115.0541	5
116.0495	29
117.0336	8
117.0446	8
117.0572	18
118.0651	15
119.0604	40
120.0808	32
130.0651	201
131.0492	6
132.0683	22
132.0806	10
134.06	10
134.0712	18
143.0605	11
145.0395	288
147.0917	3
148.0752	6
158.06	56
158.0713	29
159.0787	2
160.0633	4
168.056	5
173.0706	3
174.0788	795
175.0867	114
175.0977	999
186.0661	49
187.0741	10

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H8ClN3O
RETENTIONTIME: 18.6
IONMODE: Positive
Links: MassBank UF401801; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 37
75.9949	2
77.0386	42
83.024	3
87.9949	5
92.0495	122
93.0573	4
94.0651	48
95.0492	3
100.9902	5
101.9742	2
104.0495	218
105.0447	11
116.0495	1
116.9975	1
119.0007	3
119.0606	5
120.0444	1
128.985	52
130.0653	4
131.0605	3
132.0445	3
142.053	1
146.0116	36
149.0153	3
150.0107	3
158.0715	1
159.0554	8
159.068	1
160.0632	1
177.0216	4
178.0054	2
186.0663	21
187.0742	1
193.029	27
195.0322	4
205.0164	11
222.0427	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H8ClN3O
RETENTIONTIME: 18.6
IONMODE: Positive
Links: MassBank UF401802; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 38
75.9949	25
77.0386	588
83.0239	10
87.9949	114
92.0495	999
93.0573	95
94.0651	214
95.0491	57
100.9901	182
101.9742	28
104.0494	748
105.0447	217
116.0495	9
116.9976	30
119.001	9
119.0604	34
120.0445	13
128.9849	303
130.0651	73
131.0603	39
132.0444	39
142.0526	20
143.0602	4
146.0115	329
149.0152	28
150.0105	64
158.0711	10
159.0555	26
159.0676	4
160.0632	8
166.0048	4
177.0214	11
178.0058	8
186.0665	31
193.0289	103
195.0317	12
205.0164	16
222.0427	352

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H8ClN3O
RETENTIONTIME: 18.6
IONMODE: Positive
Links: MassBank UF401803; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 18
77.0386	8
92.0495	6
94.0651	12
104.0494	98
105.0445	1
119.0605	1
128.985	10
130.0649	1
146.0115	5
149.0151	2
159.0552	3
159.0683	1
177.0208	1
186.0662	17
193.0289	13
195.0319	1
205.0165	14
222.0426	999

NAME: Chloridazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 222.0429
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1
INCHI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
INCHIKEY: InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H8ClN3O
RETENTIONTIME: 18.6
IONMODE: Positive
Links: MassBank UF401804; CAS 1698-60-8; PUBCHEM CID; INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N; CHEMSPIDER 14790;
Comment: PrecursorMz=222.0429, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 24
77.0385	90
92.0494	84
94.0651	119
100.9902	6
104.0494	999
105.0448	15
119.0009	7
119.0604	22
128.9849	103
130.0649	12
131.0603	7
132.0445	10
142.0527	5
143.0599	6
146.0115	56
149.0152	27
159.0552	38
159.0678	8
177.0212	15
178.0048	6
186.0661	163
193.0289	141
195.0321	27
205.0163	155

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H35NO2
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF401901; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 16
72.0808	44
84.0808	5
86.0965	4
98.0965	1
100.112	492
102.0913	16
116.1072	2
126.1277	11
144.1382	999
146.0965	1
160.1121	12
160.1331	5
174.1277	5
176.1434	2
202.1227	19
298.2744	9

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C18H35NO2
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF401902; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 13
72.0807	181
84.0808	27
86.0964	11
98.0962	4
100.112	999
102.0913	43
116.1068	3
126.1277	19
144.1382	352
146.0967	5
160.1121	17
174.1277	11
202.1224	5

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H35NO2
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF401903; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 15
72.0808	1
100.1121	101
102.0914	2
126.1278	5
144.1382	999
160.1121	7
160.1332	9
174.1281	1
175.1354	4
176.1436	6
202.1226	18
234.1492	2
240.2325	7
254.2476	5
298.2741	69

NAME: Spiroxamine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 298.2741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
INCHIKEY: InChIKey=PUYXTUJWRLOUCW-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C18H35NO2
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF401904; CAS 118134-30-8; KEGG C11124; PUBCHEM CID; INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N; CHEMSPIDER 77719;
Comment: PrecursorMz=298.2741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 14
72.0807	1
100.1121	104
102.0912	2
126.1278	6
144.1382	999
160.1121	8
160.1333	11
174.1278	1
175.1355	3
176.1434	6
202.1227	19
234.1488	2
240.2324	8
254.2481	5

NAME: Pyrazophos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 374.0934
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C
INCHI: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
INCHIKEY: InChIKey=JOOMJVFZQRQWKR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H20N3O5PS
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF402001; CAS 13457-18-6; PUBCHEM CID; INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N; CHEMSPIDER 24247;
Comment: PrecursorMz=374.0934, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 36
80.9737	2
96.9509	62
98.9841	2
113.9536	78
114.9614	93
133.0638	2
142.9926	9
148.0507	16
150.0665	2
151.0506	2
155.0475	1
159.0429	9
165.0118	4
166.0613	16
167.0455	1
170.0163	1
176.0456	233
177.0296	9
177.0534	105
178.0608	2
183.0224	66
192.0229	20
194.0561	999
195.0593	7
205.0847	60
208.0178	28
209.0382	7
210.0333	83
211.0537	52
222.0874	393
236.0491	21
238.0646	45
253.9786	12
256.0125	7
271.9893	28
300.0206	10

NAME: Pyrazophos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 374.0934
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C
INCHI: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
INCHIKEY: InChIKey=JOOMJVFZQRQWKR-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H20N3O5PS
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF402002; CAS 13457-18-6; PUBCHEM CID; INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N; CHEMSPIDER 24247;
Comment: PrecursorMz=374.0934, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 36
80.9736	9
93.0448	59
96.9509	235
98.9844	20
113.9536	119
114.9614	331
121.0398	50
133.0636	9
139.0504	132
142.9923	3
148.0507	534
149.0347	63
150.0663	25
151.0505	3
155.0461	4
159.0429	91
165.012	60
166.0613	224
167.0456	5
176.0456	977
177.0296	105
177.0534	293
178.0606	16
181.0068	82
183.0224	162
192.0227	12
194.0562	999
195.0593	27
205.0847	18
208.0177	10
210.0334	17
211.0539	5
222.0873	13
253.9789	10
256.012	8
271.9895	4

NAME: Pyrazophos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 374.0934
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C
INCHI: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
INCHIKEY: InChIKey=JOOMJVFZQRQWKR-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H20N3O5PS
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF402003; CAS 13457-18-6; PUBCHEM CID; INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N; CHEMSPIDER 24247;
Comment: PrecursorMz=374.0934, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 24
165.0116	1
170.0167	3
183.0227	16
192.0231	16
194.0564	70
205.0851	17
208.0184	2
209.0382	1
210.0336	44
211.054	64
222.0876	766
223.091	7
238.0648	690
239.0684	5
239.0861	1
254.0585	1
264.081	1
266.0964	26
271.9895	1
289.9998	2
300.0209	65
301.0056	1
318.0315	123
346.0626	999

NAME: Pyrazophos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 374.0934
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C
INCHI: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
INCHIKEY: InChIKey=JOOMJVFZQRQWKR-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H20N3O5PS
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF402004; CAS 13457-18-6; PUBCHEM CID; INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N; CHEMSPIDER 24247;
Comment: PrecursorMz=374.0934, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 27
148.0502	1
170.0162	3
176.0455	9
177.0533	4
183.0224	14
192.023	13
194.0563	56
205.085	15
208.0183	1
209.0385	1
210.0335	34
211.0539	59
222.0875	735
223.0909	8
236.0493	33
238.0647	663
239.0685	9
239.0849	1
254.0601	1
264.0796	1
266.0963	24
271.9895	2
290.0002	2
300.0207	59
301.005	1
318.0313	118
346.0624	999

NAME: Simetryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(SC)=NC(NCC)=N1
INCHI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H15N5S
RETENTIONTIME: 20.1
IONMODE: Positive
Links: MassBank UF402101; CAS 1014-70-6; CHEBI 34976; KEGG C14457; PUBCHEM CID; INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N; CHEMSPIDER 13303;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 20
71.0604	100
74.006	28
91.0326	10
96.0557	353
102.0373	19
110.0459	1
113.0824	13
116.0278	107
124.087	696
138.0776	15
141.1136	11
144.0591	434
158.0496	5
159.0702	1
166.1089	204
168.1247	2
186.0809	111
198.0803	1
199.089	4
214.1122	999

NAME: Simetryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(SC)=NC(NCC)=N1
INCHI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H15N5S
RETENTIONTIME: 20.1
IONMODE: Positive
Links: MassBank UF402102; CAS 1014-70-6; CHEBI 34976; KEGG C14457; PUBCHEM CID; INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N; CHEMSPIDER 13303;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 17
71.0604	393
74.0059	213
91.0324	31
96.0556	999
102.0373	15
110.046	6
113.0822	43
116.0277	614
124.0869	501
138.0774	48
141.1137	7
144.059	328
158.0497	10
166.1087	79
186.0808	44
198.081	4
214.1121	64

NAME: Simetryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(SC)=NC(NCC)=N1
INCHI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H15N5S
RETENTIONTIME: 20.1
IONMODE: Positive
Links: MassBank UF402103; CAS 1014-70-6; CHEBI 34976; KEGG C14457; PUBCHEM CID; INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N; CHEMSPIDER 13303;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 15
68.0244	9
71.0603	3
74.0059	1
96.0557	31
102.0373	4
116.0275	3
124.0869	268
144.059	70
158.0498	1
159.0703	1
166.1087	72
168.1244	1
186.0807	122
199.0888	1
214.112	999

NAME: Simetryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(SC)=NC(NCC)=N1
INCHI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C8H15N5S
RETENTIONTIME: 20.1
IONMODE: Positive
Links: MassBank UF402104; CAS 1014-70-6; CHEBI 34976; KEGG C14457; PUBCHEM CID; INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N; CHEMSPIDER 13303;
Comment: PrecursorMz=214.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 14
68.0243	30
71.0603	12
74.006	5
96.0556	113
102.0371	14
116.0276	15
124.0869	999
141.1133	3
144.0589	269
158.0491	3
159.0701	5
166.1087	275
168.1248	4
186.0806	451

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 35
FORMULA: C22H17N3O5
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF402201; CAS 131860-33-8; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 16
129.0443	164
133.052	139
134.0599	456
156.0446	245
171.0554	134
172.039	341
183.0552	967
188.1033	330
199.0499	220
200.0345	241
245.0944	239
272.0819	351
273.0895	669
300.0773	314
328.0718	999
344.1029	823

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 55
FORMULA: C22H17N3O5
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF402202; CAS 131860-33-8; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 15
129.0447	189
130.0399	156
133.0521	110
134.0601	112
156.0443	580
171.0552	181
172.0392	999
183.055	169
199.0503	136
200.0339	238
245.0944	99
272.0817	271
273.0909	72
300.0765	139
328.0712	181

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 50
FORMULA: C22H17N3O5
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF402203; CAS 131860-33-8; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
188.1036	3
328.1078	2
344.1031	8
372.0976	999

NAME: Azoxystrobin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 404.1241
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1
INCHI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
INCHIKEY: InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N
COLLISIONENERGY: 80
FORMULA: C22H17N3O5
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF402204; CAS 131860-33-8; INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N; CHEMSPIDER 2298772;
Comment: PrecursorMz=404.1241, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
328.1072	6
344.1029	13
372.0976	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H33NO
RETENTIONTIME: 22.4
IONMODE: Positive
Links: MassBank UF402301; CAS 76492-92-7; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-UHFFFAOYSA-N; CHEMSPIDER 82798;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 30
70.0652	5
72.0808	8
81.0699	4
86.0965	3
88.0758	4
91.0543	21
98.0965	223
99.0998	4
100.1122	3
102.0914	9
105.0699	38
107.0855	3
112.1122	7
114.0914	7
116.1071	265
117.0699	2
119.0856	33
128.1071	3
130.1227	307
131.0853	2
132.0934	17
133.1013	4
147.1168	999
148.1202	44
161.1326	28
189.164	43
248.201	11
262.2161	2
286.2529	2
304.2637	770

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C20H33NO
RETENTIONTIME: 22.4
IONMODE: Positive
Links: MassBank UF402302; CAS 76492-92-7; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-UHFFFAOYSA-N; CHEMSPIDER 82798;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 28
70.0651	15
72.0808	9
81.0699	12
86.0966	4
88.0758	5
91.0543	79
98.0965	274
99.0999	11
100.1122	2
102.0915	11
103.0543	2
105.0699	308
107.0855	57
112.1121	5
114.0914	2
115.0542	2
116.1071	55
117.0699	167
119.0855	395
128.1068	2
130.1227	55
131.0856	21
132.0934	555
145.1012	21
147.1168	999
148.1201	78
159.117	11
161.1325	19

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C20H33NO
RETENTIONTIME: 22.4
IONMODE: Positive
Links: MassBank UF402303; CAS 76492-92-7; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-UHFFFAOYSA-N; CHEMSPIDER 82798;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 25
91.0543	4
98.0965	51
100.1122	2
102.0914	14
105.0699	12
107.0858	1
112.1121	3
116.1071	57
117.07	2
119.0856	17
128.1073	1
130.1227	239
131.0856	3
132.0934	8
133.1012	3
145.1007	1
147.1168	238
161.1327	10
187.1486	1
189.164	34
246.2218	1
248.2012	51
262.2167	9
286.2531	8
304.2636	999

NAME: Fenpropimorph; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 304.2635
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
INCHI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
INCHIKEY: InChIKey=RYAUSSKQMZRMAI-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C20H33NO
RETENTIONTIME: 22.4
IONMODE: Positive
Links: MassBank UF402304; CAS 76492-92-7; PUBCHEM CID; INCHIKEY RYAUSSKQMZRMAI-UHFFFAOYSA-N; CHEMSPIDER 82798;
Comment: PrecursorMz=304.2635, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 29
88.0758	3
91.0542	23
98.0964	178
100.1121	10
102.0914	53
103.0541	4
105.0699	62
107.0853	6
112.1122	16
114.091	5
115.0543	4
116.107	295
117.0698	18
119.0856	73
128.1073	6
130.1226	999
131.0854	13
132.0933	32
133.1011	9
145.1009	6
147.1168	993
159.1172	4
161.1325	41
187.1481	5
189.1638	132
246.2215	4
248.2009	209
262.2165	33
286.2528	32

NAME: Desethyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H10ClN5
RETENTIONTIME: 19.2
IONMODE: Positive
Links: MassBank UF402501; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 6
79.0058	77
104.0011	118
110.0462	43
128.0568	8
146.0228	999
188.0699	338

NAME: Desethyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C6H10ClN5
RETENTIONTIME: 19.2
IONMODE: Positive
Links: MassBank UF402502; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 7
79.0058	453
86.0352	2
104.001	702
110.0461	136
128.0568	14
146.0227	999
188.0699	27

NAME: Desethyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C6H10ClN5
RETENTIONTIME: 19.2
IONMODE: Positive
Links: MassBank UF402503; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 8
68.0244	3
79.0058	6
104.0011	10
110.0462	12
110.071	1
146.0227	999
152.0929	1
188.0697	730

NAME: Desethyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 188.0697
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1
INCHI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
INCHIKEY: InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C6H10ClN5
RETENTIONTIME: 19.2
IONMODE: Positive
Links: MassBank UF402504; CAS 6190-65-4; CHEBI 28212; KEGG C06559; PUBCHEM CID; INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N; CHEMSPIDER 21157;
Comment: PrecursorMz=188.0697, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
68.0243	3
79.0058	6
104.0011	11
110.0462	12
146.0227	999
152.0928	1

NAME: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF402601; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 13
71.0604	87
79.0058	23
90.0105	14
96.0556	275
104.001	312
107.037	5
124.0869	571
132.0322	747
138.0773	22
146.0227	19
166.1086	139
174.054	206
202.0853	999

NAME: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF402602; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 13
71.0603	254
79.0058	48
90.0105	20
96.0556	494
104.001	999
107.0374	5
124.0869	241
132.0322	390
138.0774	36
146.0229	30
166.1088	48
174.0541	67
202.0855	58

NAME: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF402603; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 11
68.0243	21
96.0556	85
104.001	42
107.0368	4
124.0868	902
132.0322	554
138.0776	7
146.0227	6
166.1087	139
174.0539	401
202.0853	999

NAME: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
INCHIKEY: InChIKey=LMKQNTMFZLAJDV-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF402604; CAS 30125-63-4; PUBCHEM CID; INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N; CHEMSPIDER 97278;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 11
68.0243	20
71.0603	4
96.0556	85
104.001	48
107.037	4
124.0869	999
132.0322	609
138.0774	6
146.0226	10
166.1087	153
174.054	452

NAME: Ethion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.9949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
INCHI: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
INCHIKEY: InChIKey=RIZMRRKBZQXFOY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H22O4P2S4
RETENTIONTIME: 27.5
IONMODE: Positive
Links: MassBank UF402701; CAS 563-12-2; PUBCHEM CID; INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N; CHEMSPIDER 3171;
Comment: PrecursorMz=384.9949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 7
75.0263	77
96.9508	999
114.9614	737
124.9816	57
142.9385	796
188.091	83
198.9077	109

NAME: Ethion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.9949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
INCHI: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
INCHIKEY: InChIKey=RIZMRRKBZQXFOY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H22O4P2S4
RETENTIONTIME: 27.5
IONMODE: Positive
Links: MassBank UF402702; CAS 563-12-2; PUBCHEM CID; INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N; CHEMSPIDER 3171;
Comment: PrecursorMz=384.9949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
75.0263	56
96.9508	999
114.9614	768
142.9384	107
198.907	46

NAME: Ethion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.9949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
INCHI: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
INCHIKEY: InChIKey=RIZMRRKBZQXFOY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H22O4P2S4
RETENTIONTIME: 27.5
IONMODE: Positive
Links: MassBank UF402703; CAS 563-12-2; PUBCHEM CID; INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N; CHEMSPIDER 3171;
Comment: PrecursorMz=384.9949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 13
96.9509	24
124.982	31
142.9385	93
153.0134	50
170.9699	104
188.0912	12
199.0012	651
215.0325	999
230.9736	15
261.0202	159
294.945	73
322.976	169
339.0076	44

NAME: Ethion; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 384.9949
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
INCHI: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
INCHIKEY: InChIKey=RIZMRRKBZQXFOY-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H22O4P2S4
RETENTIONTIME: 27.5
IONMODE: Positive
Links: MassBank UF402704; CAS 563-12-2; PUBCHEM CID; INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N; CHEMSPIDER 3171;
Comment: PrecursorMz=384.9949, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 12
96.951	23
124.9823	44
142.9386	109
153.0136	60
170.9699	115
199.0012	607
215.0324	999
230.9724	12
261.0201	165
294.9449	81
322.9763	170
339.0078	36

NAME: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)C1=NC(C)=CC(OP(=S)(OC)OC)=N1
INCHI: InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
INCHIKEY: InChIKey=QHOQHJPRIBSPCY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H20N3O3PS
RETENTIONTIME: 26.2
IONMODE: Positive
Links: MassBank UF402801; CAS 29232-93-7; PUBCHEM CID; INCHIKEY QHOQHJPRIBSPCY-UHFFFAOYSA-N; CHEMSPIDER 31773;
Comment: PrecursorMz=306.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 31
78.9944	17
95.0604	362
96.9508	71
100.0216	36
108.0556	999
109.005	22
109.076	103
114.9613	46
123.0917	58
124.982	189
127.0155	36
136.0869	248
142.9926	96
151.0267	39
153.1023	60
154.0996	6
154.1056	100
164.1182	931
168.1132	39
169.0794	109
170.0827	199
179.0581	66
196.1442	27
207.0896	43
220.0273	23
233.0143	8
246.0462	46
250.0412	18
274.0772	19
278.0723	57
306.1037	108

NAME: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)C1=NC(C)=CC(OP(=S)(OC)OC)=N1
INCHI: InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
INCHIKEY: InChIKey=QHOQHJPRIBSPCY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H20N3O3PS
RETENTIONTIME: 26.2
IONMODE: Positive
Links: MassBank UF402802; CAS 29232-93-7; PUBCHEM CID; INCHIKEY QHOQHJPRIBSPCY-UHFFFAOYSA-N; CHEMSPIDER 31773;
Comment: PrecursorMz=306.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 22
78.9943	81
84.0444	52
95.0603	128
96.9507	76
100.0215	115
108.0555	999
109.0049	30
109.0759	55
114.9614	59
123.0918	18
124.982	169
127.0154	98
136.0866	35
142.9925	88
151.0267	42
153.1019	15
154.1057	28
164.118	21
168.1131	14
169.0792	33
170.0826	54
220.0271	20

NAME: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)C1=NC(C)=CC(OP(=S)(OC)OC)=N1
INCHI: InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
INCHIKEY: InChIKey=QHOQHJPRIBSPCY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H20N3O3PS
RETENTIONTIME: 26.2
IONMODE: Positive
Links: MassBank UF402803; CAS 29232-93-7; PUBCHEM CID; INCHIKEY QHOQHJPRIBSPCY-UHFFFAOYSA-N; CHEMSPIDER 31773;
Comment: PrecursorMz=306.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 32
95.0604	54
108.0556	58
109.0048	3
109.0759	24
123.0917	13
124.9821	13
136.087	41
151.0267	15
153.1022	77
154.0996	10
154.1056	121
164.1182	898
168.1132	16
169.0794	127
170.0827	215
171.0244	6
179.0581	24
196.1445	100
207.0893	140
208.0191	10
214.111	5
220.0272	19
233.0144	84
246.0461	138
247.1204	18
250.0411	60
258.1002	13
264.0574	3
274.0773	613
276.0569	6
278.0721	999
306.1034	10

NAME: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 306.1036
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)C1=NC(C)=CC(OP(=S)(OC)OC)=N1
INCHI: InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
INCHIKEY: InChIKey=QHOQHJPRIBSPCY-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H20N3O3PS
RETENTIONTIME: 26.2
IONMODE: Positive
Links: MassBank UF402804; CAS 29232-93-7; PUBCHEM CID; INCHIKEY QHOQHJPRIBSPCY-UHFFFAOYSA-N; CHEMSPIDER 31773;
Comment: PrecursorMz=306.1036, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 30
95.0604	55
108.0557	58
109.076	22
123.0918	12
124.9822	13
136.0869	41
142.9926	5
151.027	11
153.1023	73
154.1056	102
164.1183	836
168.1133	16
169.0795	133
170.0827	218
171.0243	4
179.058	25
196.1445	100
207.0894	133
208.0196	7
214.1104	6
220.0275	17
233.0144	83
246.0462	133
247.1204	21
250.0414	53
258.0997	10
264.0555	4
274.0773	608
276.0566	9
278.0721	999

NAME: Desisopropyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C5H8ClN5
RETENTIONTIME: 16.3
IONMODE: Positive
Links: MassBank UF403001; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
71.0604	34
79.0058	175
90.0106	8
96.0557	221
104.0011	195
110.0462	14
132.0323	324
138.0774	65
146.0228	175
174.0541	999

NAME: Desisopropyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C5H8ClN5
RETENTIONTIME: 16.3
IONMODE: Positive
Links: MassBank UF403002; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
71.0603	134
79.0057	341
90.0105	15
96.0556	366
104.001	999
110.0461	51
132.0322	343
138.0774	66
146.0227	185
174.054	212

NAME: Desisopropyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C5H8ClN5
RETENTIONTIME: 16.3
IONMODE: Positive
Links: MassBank UF403003; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 10
68.0243	10
79.0057	94
90.0106	2
96.0556	67
104.001	12
110.046	6
132.0323	170
138.0774	63
146.0227	222
174.054	999

NAME: Desisopropyl atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 174.0541
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(N)=N1
INCHI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
INCHIKEY: InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C5H8ClN5
RETENTIONTIME: 16.3
IONMODE: Positive
Links: MassBank UF403004; CAS 1007-28-9; CHEBI 27399; KEGG C06556; PUBCHEM CID; INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N; CHEMSPIDER 13278;
Comment: PrecursorMz=174.0541, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 10
68.0243	45
71.0604	10
79.0057	392
90.0106	12
96.0556	304
104.001	53
110.0461	33
132.0322	761
138.0774	270
146.0227	999

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 24.6
IONMODE: Positive
Links: MassBank UF403101; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 11
123.995	25
125.0028	69
132.9607	182
153.0215	72
159.9716	999
160.9794	372
165.0218	8
181.0164	46
182.0242	437
187.9667	5
216.993	61

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 24.6
IONMODE: Positive
Links: MassBank UF403102; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
123.9949	95
125.0027	482
132.9606	999
153.0215	338
159.9716	475
160.9794	685
165.0215	20
181.0164	134
182.0243	134
216.9931	37

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 24.6
IONMODE: Positive
Links: MassBank UF403103; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
159.9716	532
181.0164	6
182.0241	999
187.9665	125
216.9929	22
218.0009	29

NAME: Linuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.0192
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
INCHI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIKEY: InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H10Cl2N2O2
RETENTIONTIME: 24.6
IONMODE: Positive
Links: MassBank UF403104; CAS 330-55-2; KEGG C11007; PUBCHEM CID; INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N; CHEMSPIDER 9130;
Comment: PrecursorMz=249.0192, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
159.9715	568
160.9793	14
182.0241	999
187.9665	120
216.9933	14
218.0008	26

NAME: Terbuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H16ClN5
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF403201; CAS 5915-41-3; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 11
71.0604	7
79.0058	57
90.0105	2
96.0556	56
104.001	38
110.0461	4
132.0323	87
138.0775	23
146.0228	81
174.054	999
230.1168	9

NAME: Terbuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H16ClN5
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF403202; CAS 5915-41-3; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
71.0603	179
79.0057	519
90.0108	19
96.0556	657
104.0009	999
110.0461	83
132.0322	589
138.0774	179
146.0227	492
174.0539	906

NAME: Terbuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H16ClN5
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF403203; CAS 5915-41-3; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
174.0539	999
230.1166	177

NAME: Terbuthylazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 230.1167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H16ClN5
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF403204; CAS 5915-41-3; PUBCHEM CID; INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N; CHEMSPIDER 20848;
Comment: PrecursorMz=230.1167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
174.0539	999

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H14ClN5
RETENTIONTIME: 23.3
IONMODE: Positive
Links: MassBank UF403301; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 15
71.0604	11
79.0058	77
90.0107	4
96.0556	129
104.001	144
110.0461	6
132.0323	135
138.0774	41
138.1024	4
146.0227	110
146.0478	7
174.054	999
180.1249	4
188.0706	5
216.101	252

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H14ClN5
RETENTIONTIME: 23.3
IONMODE: Positive
Links: MassBank UF403302; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 11
71.0604	125
79.0057	411
90.0105	17
96.0556	532
104.001	999
110.0461	66
132.0322	389
138.0774	124
146.0227	370
174.054	544
216.1013	10

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H14ClN5
RETENTIONTIME: 23.3
IONMODE: Positive
Links: MassBank UF403303; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 13
68.0243	2
79.0058	2
96.0556	17
104.001	12
132.0322	5
138.0774	2
138.1026	18
146.0228	8
146.048	10
174.0539	999
180.124	2
188.0698	7
216.101	371

NAME: Atrazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 216.101
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1
INCHI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C8H14ClN5
RETENTIONTIME: 23.3
IONMODE: Positive
Links: MassBank UF403304; CAS 1912-24-9; CHEBI 15930; KEGG C06551; PUBCHEM CID; INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N; CHEMSPIDER 2169;
Comment: PrecursorMz=216.101, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 12
68.0243	2
79.0057	2
96.0556	17
104.0011	12
132.0323	6
138.0775	3
138.1027	18
146.0229	8
146.048	10
174.054	999
180.1244	2
188.0699	7

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H19N5S
RETENTIONTIME: 24
IONMODE: Positive
Links: MassBank UF403401; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 18
74.0059	10
81.0448	7
83.0604	55
87.0263	6
91.0325	115
108.0556	59
114.0373	11
116.0277	32
125.0822	58
150.0775	30
156.0339	12
156.059	55
158.0496	3
168.034	1
170.0496	14
171.0701	8
183.0573	1
198.0807	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H19N5S
RETENTIONTIME: 24
IONMODE: Positive
Links: MassBank UF403402; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 18
74.0059	375
81.0447	165
83.0603	871
87.0263	74
91.0324	799
108.0556	999
114.0371	114
116.0277	390
123.0669	14
125.0821	210
150.0774	155
156.0338	30
156.059	332
158.0494	31
168.0339	35
170.0497	68
171.0696	17
198.0808	543

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H19N5S
RETENTIONTIME: 24
IONMODE: Positive
Links: MassBank UF403403; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 1
198.0806	999

NAME: Irgarol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1
INCHI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
INCHIKEY: InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H19N5S
RETENTIONTIME: 24
IONMODE: Positive
Links: MassBank UF403404; CAS 28159-98-0; CHEBI 5962; KEGG C10927; PUBCHEM CID; INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N; CHEMSPIDER 82701;
Comment: PrecursorMz=254.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
198.0806	999

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403501; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 11
70.0399	13
146.9764	1
158.9762	999
172.9555	61
172.9919	3
186.9712	40
188.1048	2
190.966	29
204.9828	2
256.0048	3
259.0281	3

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403502; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
70.0399	10
146.9764	2
158.9762	999
172.9555	112
190.9663	5

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403503; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 9
158.9762	999
172.992	20
186.9712	74
188.1058	4
204.9817	503
215.0388	4
256.0032	4
259.0288	12
273.0442	226

NAME: Propiconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 342.0771
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl
INCHI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
INCHIKEY: InChIKey=STJLVHWMYQXCPB-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C15H17Cl2N3O2
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403504; CAS 60207-90-1; KEGG C11121; PUBCHEM CID; INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N; CHEMSPIDER 39402;
Comment: PrecursorMz=342.0771, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 7
158.9763	999
172.9921	26
186.9713	85
204.9818	480
215.0392	6
259.029	15
273.0444	191

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H16ClN3O
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF403601; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 2
76.9789	6
134.0964	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H16ClN3O
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF403602; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
76.979	9
105.0699	249
134.0965	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H16ClN3O
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF403603; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
134.0965	99
210.068	999

NAME: Metazachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 278.1055
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl
INCHI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
INCHIKEY: InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H16ClN3O
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF403604; CAS 67129-08-2; KEGG C10948; PUBCHEM CID; INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N; CHEMSPIDER 44885;
Comment: PrecursorMz=278.1055, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 2
134.0965	104
210.068	999

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H19N5S
RETENTIONTIME: 23.2
IONMODE: Positive
Links: MassBank UF403701; CAS 7287-19-6; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 12
74.0059	7
85.0509	17
91.0324	20
110.0461	13
110.0714	15
116.0277	85
127.0979	3
152.0931	13
152.1184	8
158.0495	999
200.0964	582
242.1434	244

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H19N5S
RETENTIONTIME: 23.2
IONMODE: Positive
Links: MassBank UF403702; CAS 7287-19-6; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
74.0059	70
85.0508	218
91.0325	77
110.0461	112
116.0276	328
127.0981	5
152.0932	5
158.0495	999
200.0964	53

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H19N5S
RETENTIONTIME: 23.2
IONMODE: Positive
Links: MassBank UF403703; CAS 7287-19-6; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 8
68.0244	1
110.0714	2
116.0278	1
152.1182	5
158.0495	274
185.072	1
200.0963	999
242.1433	75

NAME: Prometryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1434
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1
INCHI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
INCHIKEY: InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H19N5S
RETENTIONTIME: 23.2
IONMODE: Positive
Links: MassBank UF403704; CAS 7287-19-6; PUBCHEM CID; INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N; CHEMSPIDER 4760;
Comment: PrecursorMz=242.1434, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
68.0242	1
110.0714	2
152.1183	6
158.0495	268
185.0725	1
200.0962	999

NAME: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=O)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl
INCHI: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
INCHIKEY: InChIKey=FSAVDKDHPDSCTO-WQLSENKSSA-N
COLLISIONENERGY: 35
FORMULA: C12H14Cl3O4P
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403801; CAS 135373-33-0; PUBCHEM CID; INCHIKEY FSAVDKDHPDSCTO-WQLSENKSSA-N; CHEMSPIDER 4526760;
Comment: PrecursorMz=358.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 5
98.9841	999
127.0151	45
169.9684	712
198.9032	40
204.9373	425

NAME: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=O)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl
INCHI: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
INCHIKEY: InChIKey=FSAVDKDHPDSCTO-WQLSENKSSA-N
COLLISIONENERGY: 55
FORMULA: C12H14Cl3O4P
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403802; CAS 135373-33-0; PUBCHEM CID; INCHIKEY FSAVDKDHPDSCTO-WQLSENKSSA-N; CHEMSPIDER 4526760;
Comment: PrecursorMz=358.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
98.9841	725
169.9684	999
198.9037	41

NAME: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=O)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl
INCHI: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
INCHIKEY: InChIKey=FSAVDKDHPDSCTO-WQLSENKSSA-N
COLLISIONENERGY: 50
FORMULA: C12H14Cl3O4P
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403803; CAS 135373-33-0; PUBCHEM CID; INCHIKEY FSAVDKDHPDSCTO-WQLSENKSSA-N; CHEMSPIDER 4526760;
Comment: PrecursorMz=358.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 5
98.9841	94
127.0154	283
155.0467	999
204.9372	44
330.9456	340

NAME: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 358.9768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOP(=O)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl
INCHI: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
INCHIKEY: InChIKey=FSAVDKDHPDSCTO-WQLSENKSSA-N
COLLISIONENERGY: 80
FORMULA: C12H14Cl3O4P
RETENTIONTIME: 26.1
IONMODE: Positive
Links: MassBank UF403804; CAS 135373-33-0; PUBCHEM CID; INCHIKEY FSAVDKDHPDSCTO-WQLSENKSSA-N; CHEMSPIDER 4526760;
Comment: PrecursorMz=358.9768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 5
98.9841	87
127.0153	228
155.0466	999
204.9375	61
330.9456	408

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)OC1=NC(=NC(C)=C1C)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H18N4O2
RETENTIONTIME: 17.5
IONMODE: Positive
Links: MassBank UF403901; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 16
72.0443	999
83.024	13
85.076	100
109.076	45
124.0627	1
137.0709	92
138.0787	23
150.1025	63
152.0818	7
166.0975	3
167.1053	34
168.1125	2
180.1135	4
182.1287	779
195.1604	29
239.1501	9

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)OC1=NC(=NC(C)=C1C)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H18N4O2
RETENTIONTIME: 17.5
IONMODE: Positive
Links: MassBank UF403902; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 15
72.0443	999
83.024	38
85.076	149
109.0759	154
124.063	19
137.0709	57
138.0787	65
150.1026	32
152.0818	49
166.0978	2
167.1053	21
168.1126	2
180.1131	3
182.1287	69
195.1609	2

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)OC1=NC(=NC(C)=C1C)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H18N4O2
RETENTIONTIME: 17.5
IONMODE: Positive
Links: MassBank UF403903; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 9
72.0444	65
137.071	2
150.1027	1
166.0976	28
167.1058	1
182.1287	999
194.0925	5
195.1604	374
239.1502	245

NAME: Pirimicarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 239.1503
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)OC1=NC(=NC(C)=C1C)N(C)C
INCHI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
INCHIKEY: InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H18N4O2
RETENTIONTIME: 17.5
IONMODE: Positive
Links: MassBank UF403904; CAS 23103-98-2; CHEBI 8248; KEGG C11079; PUBCHEM CID; INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N; CHEMSPIDER 29348;
Comment: PrecursorMz=239.1503, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 9
72.0444	62
137.071	2
150.1025	2
166.0976	27
167.1049	1
182.1287	999
194.0925	6
195.1603	343
239.1506	1

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H22ClNO2
RETENTIONTIME: 25.5
IONMODE: Positive
Links: MassBank UF404001; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 31
73.0648	40
76.9791	9
91.0543	6
105.0698	2
108.0808	4
109.065	4
117.0701	4
119.0854	22
120.0808	9
132.0813	4
133.0886	25
134.0965	97
135.0805	7
143.0726	7
144.0808	8
145.0886	15
146.0965	65
147.1044	9
148.0757	4
148.112	16
158.0965	37
159.1044	19
160.1121	68
162.0915	13
174.1278	11
176.1433	999
184.0523	64
188.1067	4
194.0732	43
212.0836	60
252.1149	941

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C15H22ClNO2
RETENTIONTIME: 25.5
IONMODE: Positive
Links: MassBank UF404002; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 33
73.0648	77
76.9789	48
91.0542	346
105.07	54
108.0808	229
109.0649	69
117.0699	227
119.073	204
119.0855	225
120.0808	235
131.073	148
132.0808	243
133.0886	662
134.0964	999
135.0805	29
143.073	107
144.0808	205
145.0887	162
146.0964	493
147.1044	64
148.0756	25
148.1121	111
158.0964	211
159.1044	147
160.1121	448
162.0914	85
174.128	26
176.1433	938
184.0524	234
188.1072	25
194.0731	39
212.0837	32
252.115	73

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H22ClNO2
RETENTIONTIME: 25.5
IONMODE: Positive
Links: MassBank UF404003; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
212.0838	4
252.1148	999

NAME: Metolachlor; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl
INCHI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
INCHIKEY: InChIKey=WVQBLGZPHOPPFO-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C15H22ClNO2
RETENTIONTIME: 25.5
IONMODE: Positive
Links: MassBank UF404004; CAS 51218-45-2; KEGG C10953; PUBCHEM CID; INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N; CHEMSPIDER 4025;
Comment: PrecursorMz=284.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
252.1148	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF404101; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 13
71.0604	87
79.0058	23
90.0105	14
96.0556	275
104.001	312
107.037	5
124.0869	571
132.0322	747
138.0773	22
146.0227	19
166.1086	139
174.054	206
202.0853	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF404102; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 13
71.0603	254
79.0058	48
90.0105	20
96.0556	494
104.001	999
107.0374	5
124.0869	241
132.0322	390
138.0774	36
146.0229	30
166.1088	48
174.0541	67
202.0855	58

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF404103; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 11
68.0243	21
96.0556	85
104.001	42
107.0368	4
124.0868	902
132.0322	554
138.0776	7
146.0227	6
166.1087	139
174.0539	401
202.0853	999

NAME: Simazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 202.0854
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
INCHI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
INCHIKEY: InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C7H12ClN5
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF404104; CAS 122-34-9; CHEBI 27496; KEGG C11172; PUBCHEM CID; INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N; CHEMSPIDER 5027;
Comment: PrecursorMz=202.0854, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 11
68.0243	20
71.0603	4
96.0556	85
104.001	48
107.037	4
124.0869	999
132.0322	609
138.0774	6
146.0226	10
166.1087	153
174.054	452

NAME: Warfarin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 309.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
INCHI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIKEY: InChIKey=PJVWKTKQMONHTI-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H16O4
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF404201; CAS 5543-57-7; KEGG C01541; INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N; CHEMSPIDER 10442445;
Comment: PrecursorMz=309.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 30
77.0385	5
91.0543	8
95.0492	5
103.0541	5
105.033	2
105.0699	3
121.0284	101
129.0699	39
131.0491	51
147.0804	102
155.0856	63
157.0284	15
163.039	719
165.0696	6
167.0856	19
173.0234	135
175.0391	7
178.0775	7
179.0855	13
183.0804	169
189.0548	17
191.0339	146
193.0761	2
195.0805	15
205.0651	17
207.0807	5
223.0753	97
233.0597	33
249.0542	4
251.0702	999

NAME: Warfarin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 309.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
INCHI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIKEY: InChIKey=PJVWKTKQMONHTI-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C19H16O4
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF404202; CAS 5543-57-7; KEGG C01541; INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N; CHEMSPIDER 10442445;
Comment: PrecursorMz=309.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 31
77.0386	143
91.0543	74
95.0492	86
103.0543	133
105.0336	18
105.0699	7
121.0284	999
128.0621	26
129.0699	65
131.0491	112
147.0804	24
155.0856	383
157.0284	49
163.0391	537
165.07	69
167.0856	137
173.0235	168
175.0389	4
178.0777	132
179.0856	22
183.0805	116
189.0546	11
191.034	175
193.0765	10
195.0807	20
205.0649	67
207.0801	5
223.0754	147
233.06	51
249.0549	18
251.0703	92

NAME: Warfarin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 309.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
INCHI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIKEY: InChIKey=PJVWKTKQMONHTI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C19H16O4
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF404203; CAS 5543-57-7; KEGG C01541; INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N; CHEMSPIDER 10442445;
Comment: PrecursorMz=309.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
121.0285	3
129.07	10
147.0805	115
163.039	999
189.0545	1
251.0704	258
291.1017	56

NAME: Warfarin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 309.1121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
INCHI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIKEY: InChIKey=PJVWKTKQMONHTI-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C19H16O4
RETENTIONTIME: 24.7
IONMODE: Positive
Links: MassBank UF404204; CAS 5543-57-7; KEGG C01541; INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N; CHEMSPIDER 10442445;
Comment: PrecursorMz=309.1121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 7
121.0285	3
129.0699	11
147.0805	117
163.0389	999
189.0546	2
251.0703	266
291.1016	57

NAME: Tebuconazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H22ClN3O
RETENTIONTIME: 25.9
IONMODE: Positive
Links: MassBank UF404301; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
70.0399	999
83.0855	7
115.0544	8
116.0622	6
125.0152	221
139.0309	18
151.0308	110
165.0465	27
179.0618	5
308.1521	4

NAME: Tebuconazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C16H22ClN3O
RETENTIONTIME: 25.9
IONMODE: Positive
Links: MassBank UF404302; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
70.0399	999
83.0855	4
115.0542	53
116.062	88
125.0152	435
139.0308	18
151.0309	51
165.0464	8
188.1265	3

NAME: Tebuconazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C16H22ClN3O
RETENTIONTIME: 25.9
IONMODE: Positive
Links: MassBank UF404303; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 11
125.0151	247
139.0308	536
151.0308	999
165.0466	759
179.062	157
181.0775	188
188.1266	91
201.9822	227
244.0289	680
290.1415	808
308.1525	257

NAME: Tebuconazol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.1524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
INCHI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
INCHIKEY: InChIKey=PXMNMQRDXWABCY-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C16H22ClN3O
RETENTIONTIME: 25.9
IONMODE: Positive
Links: MassBank UF404304; CAS 107534-96-3; PUBCHEM CID; INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N; CHEMSPIDER 77680;
Comment: PrecursorMz=308.1524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 10
125.0151	277
139.0308	467
151.0307	999
165.0465	843
179.0622	123
181.0776	179
183.0565	116
201.9822	145
244.0286	344
290.1417	895

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H9ClN4S
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF404401; CAS 111988-49-9; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 21865404;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 15
72.9839	1
90.0339	20
91.0416	1
98.9996	7
126.0104	999
144.021	6
151.0059	5
157.0506	1
186.0136	2
190.0432	1
211.0094	2
217.0546	1
226.0201	2
236.0048	1
253.0307	10

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H9ClN4S
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF404402; CAS 111988-49-9; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 21865404;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 8
72.9839	18
90.0338	179
91.0416	28
98.9996	141
126.0104	999
144.0211	34
151.0058	4
166.0164	1

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H9ClN4S
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF404403; CAS 111988-49-9; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 21865404;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 24
90.0339	6
98.9995	1
103.0325	1
126.0105	999
128.0263	4
141.0216	1
151.0059	35
157.051	16
158.0709	2
166.0168	3
186.0139	566
190.0434	29
193.0277	53
194.048	34
205.0278	18
209.9883	2
211.0091	175
217.0542	235
218.0622	5
220.0517	1
224.9999	2
226.0201	411
236.0044	107
253.0309	687

NAME: Thiacloprid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0309
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1
INCHI: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
INCHIKEY: InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H9ClN4S
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF404404; CAS 111988-49-9; INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N; CHEMSPIDER 21865404;
Comment: PrecursorMz=253.0309, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 22
90.0339	7
103.0326	1
126.0105	999
128.026	4
141.0215	2
151.0058	34
157.0509	14
158.0714	2
166.017	4
186.0139	561
190.0434	28
193.0276	52
194.048	38
205.0277	17
209.9886	1
211.0091	177
217.0541	237
218.0623	5
220.051	2
224.9991	3
226.02	397
236.0043	103

NAME: Fenuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 165.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
INCHIKEY: InChIKey=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H12N2O
RETENTIONTIME: 18
IONMODE: Positive
Links: MassBank UF404501; CAS 101-42-8; KEGG C11224; PUBCHEM CID; INCHIKEY XXOYNJXVWVNOOJ-UHFFFAOYSA-N; CHEMSPIDER 7279;
Comment: PrecursorMz=165.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 4
72.0443	999
92.0494	33
105.0448	10
120.0443	91

NAME: Fenuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 165.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
INCHIKEY: InChIKey=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H12N2O
RETENTIONTIME: 18
IONMODE: Positive
Links: MassBank UF404502; CAS 101-42-8; KEGG C11224; PUBCHEM CID; INCHIKEY XXOYNJXVWVNOOJ-UHFFFAOYSA-N; CHEMSPIDER 7279;
Comment: PrecursorMz=165.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 4
72.0443	999
92.0494	80
105.0446	25
120.0442	44

NAME: Fenuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 165.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
INCHIKEY: InChIKey=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H12N2O
RETENTIONTIME: 18
IONMODE: Positive
Links: MassBank UF404503; CAS 101-42-8; KEGG C11224; PUBCHEM CID; INCHIKEY XXOYNJXVWVNOOJ-UHFFFAOYSA-N; CHEMSPIDER 7279;
Comment: PrecursorMz=165.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
72.0443	999
120.0442	29
137.0961	11

NAME: Fenuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 165.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=CC=C1
INCHI: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
INCHIKEY: InChIKey=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H12N2O
RETENTIONTIME: 18
IONMODE: Positive
Links: MassBank UF404504; CAS 101-42-8; KEGG C11224; PUBCHEM CID; INCHIKEY XXOYNJXVWVNOOJ-UHFFFAOYSA-N; CHEMSPIDER 7279;
Comment: PrecursorMz=165.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
72.0443	999
120.0445	34
137.0963	14

NAME: Chloroxuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.0895
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
INCHI: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
INCHIKEY: InChIKey=IVUXTESCPZUGJC-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H15ClN2O2
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF404601; CAS 1982-47-4; PUBCHEM CID; INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N; CHEMSPIDER 15299;
Comment: PrecursorMz=291.0895, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 12
72.0443	999
106.065	15
118.065	42
119.0729	3
147.0675	9
163.0308	24
163.0867	14
164.0942	9
190.041	2
218.0364	199
246.0314	7
291.0897	4

NAME: Chloroxuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.0895
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
INCHI: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
INCHIKEY: InChIKey=IVUXTESCPZUGJC-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H15ClN2O2
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF404602; CAS 1982-47-4; PUBCHEM CID; INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N; CHEMSPIDER 15299;
Comment: PrecursorMz=291.0895, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
72.0443	999
106.065	17
118.0651	25
163.0308	76
190.0414	21

NAME: Chloroxuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.0895
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
INCHI: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
INCHIKEY: InChIKey=IVUXTESCPZUGJC-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H15ClN2O2
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF404603; CAS 1982-47-4; PUBCHEM CID; INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N; CHEMSPIDER 15299;
Comment: PrecursorMz=291.0895, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 9
72.0441	10
118.065	52
119.0732	15
147.0679	51
163.0869	19
164.0943	332
246.0317	123
256.1208	54
291.0893	999

NAME: Chloroxuron; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.0895
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
INCHI: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
INCHIKEY: InChIKey=IVUXTESCPZUGJC-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C15H15ClN2O2
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF404604; CAS 1982-47-4; PUBCHEM CID; INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N; CHEMSPIDER 15299;
Comment: PrecursorMz=291.0895, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
118.065	156
147.0677	178
163.0864	55
164.0943	999
246.0317	370
256.1202	151

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H18N2O2
RETENTIONTIME: 23.6
IONMODE: Positive
Links: MassBank UF404701; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 14
72.0444	240
82.0651	6
83.0856	5
97.0071	2
110.0601	7
121.0078	3
133.0075	101
135.0554	13
136.0394	24
151.0182	6
153.0658	999
179.1067	3
188.0902	4
188.103	4

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C13H18N2O2
RETENTIONTIME: 23.6
IONMODE: Positive
Links: MassBank UF404702; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
72.0444	999
82.0651	111
83.0856	8
97.0073	7
110.06	156
121.0074	9
133.0077	27
135.0553	184
136.0392	341
153.0658	980

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H18N2O2
RETENTIONTIME: 23.6
IONMODE: Positive
Links: MassBank UF404703; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 8
72.0443	376
133.0074	33
151.0184	3
153.0657	999
179.0129	25
179.1064	24
188.0904	4
188.1034	4

NAME: Lenacil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1441
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1
INCHI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
INCHIKEY: InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C13H18N2O2
RETENTIONTIME: 23.6
IONMODE: Positive
Links: MassBank UF404704; CAS 2164-08-1; KEGG C11200; PUBCHEM CID; INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N; CHEMSPIDER 15699;
Comment: PrecursorMz=235.1441, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
72.0443	477
133.0076	41
151.0179	3
153.0658	999
179.013	24
179.1067	25

NAME: Ametryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 228.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(SC)=N1
INCHI: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17N5S
RETENTIONTIME: 22.1
IONMODE: Positive
Links: MassBank UF404801; CAS 834-12-8; PUBCHEM CID; INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N; CHEMSPIDER 12705;
Comment: PrecursorMz=228.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 16
71.0604	28
74.0059	11
85.0511	4
91.0325	94
96.0557	144
102.037	6
110.0459	2
113.0822	18
116.0277	85
138.0775	72
138.1027	14
144.0591	73
158.0496	62
180.1245	7
186.0808	999
228.1277	276

NAME: Ametryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 228.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(SC)=N1
INCHI: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H17N5S
RETENTIONTIME: 22.1
IONMODE: Positive
Links: MassBank UF404802; CAS 834-12-8; PUBCHEM CID; INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N; CHEMSPIDER 12705;
Comment: PrecursorMz=228.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 14
71.0604	388
74.0059	271
85.0509	167
91.0325	662
96.0556	999
102.0375	22
110.0462	115
113.0822	132
116.0277	913
138.0775	365
144.0591	349
158.0496	290
186.0809	722
228.1286	19

NAME: Ametryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 228.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(SC)=N1
INCHI: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H17N5S
RETENTIONTIME: 22.1
IONMODE: Positive
Links: MassBank UF404803; CAS 834-12-8; PUBCHEM CID; INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N; CHEMSPIDER 12705;
Comment: PrecursorMz=228.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 9
91.0325	1
96.0556	6
138.0779	1
138.1028	6
158.0497	6
171.0568	1
186.0808	999
200.0962	1
228.1278	91

NAME: Ametryn; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 228.1277
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCNC1=NC(NC(C)C)=NC(SC)=N1
INCHI: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
INCHIKEY: InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H17N5S
RETENTIONTIME: 22.1
IONMODE: Positive
Links: MassBank UF404804; CAS 834-12-8; PUBCHEM CID; INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N; CHEMSPIDER 12705;
Comment: PrecursorMz=228.1277, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 9
91.0322	1
96.0556	3
138.0776	1
138.1028	6
158.0491	4
171.0569	1
180.1249	1
186.0807	999
200.0964	1

NAME: Carbendazim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.0768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
INCHIKEY: InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H9N3O2
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank UF405001; CAS 37953-07-4; KEGG C10897; PUBCHEM CID; INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N; CHEMSPIDER 23741;
Comment: PrecursorMz=192.0768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 4
132.0555	3
133.0634	4
160.0504	999
192.0767	51

NAME: Carbendazim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.0768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
INCHIKEY: InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H9N3O2
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank UF405002; CAS 37953-07-4; KEGG C10897; PUBCHEM CID; INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N; CHEMSPIDER 23741;
Comment: PrecursorMz=192.0768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 4
132.0555	133
133.0633	26
160.0504	999
192.076	1

NAME: Carbendazim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.0768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
INCHIKEY: InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H9N3O2
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank UF405003; CAS 37953-07-4; KEGG C10897; PUBCHEM CID; INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N; CHEMSPIDER 23741;
Comment: PrecursorMz=192.0768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
160.0504	999
192.0768	2

NAME: Carbendazim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 192.0768
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
INCHIKEY: InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H9N3O2
RETENTIONTIME: 13.7
IONMODE: Positive
Links: MassBank UF405004; CAS 37953-07-4; KEGG C10897; PUBCHEM CID; INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N; CHEMSPIDER 23741;
Comment: PrecursorMz=192.0768, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
160.0505	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5Cl2NO
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank UF405101; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
146.9758	8
171.9715	52
172.9555	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H5Cl2NO
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank UF405102; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 2
171.9715	66
172.9555	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H5Cl2NO
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank UF405103; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
134.0107	7
146.976	13
171.9708	11
172.9553	999

NAME: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.9821
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
INCHIKEY: InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C7H5Cl2NO
RETENTIONTIME: 14.7
IONMODE: Positive
Links: MassBank UF405104; CAS 2008-58-4; CHEBI 28435; KEGG C10934; PUBCHEM CID; INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N; CHEMSPIDER 15359;
Comment: PrecursorMz=189.9821, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
134.0109	16
146.9757	13
171.9719	10
172.9554	999

NAME: 3,4-Dichlorophenylurea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF405201; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
126.0108	3
127.0183	999
132.9606	3
159.9716	200
161.9872	531
172.9668	4
187.9665	50
204.9931	55

NAME: 3,4-Dichlorophenylurea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF405202; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 6
126.0104	3
127.0183	999
132.9606	27
159.9716	101
161.9872	44
172.9669	23

NAME: 3,4-Dichlorophenylurea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF405203; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 5
127.0184	29
159.9717	5
161.9872	999
187.9665	106
204.993	18

NAME: 3,4-Dichlorophenylurea; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.993
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1
INCHI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
INCHIKEY: InChIKey=CYESCLHCWJKRKM-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C7H6Cl2N2O
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF405204; CAS 2327-02-8; PUBCHEM CID; INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N; CHEMSPIDER 15972;
Comment: PrecursorMz=204.993, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
127.0183	28
161.9872	999
187.9665	104

NAME: Quinoxyfen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.004
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1
INCHI: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
INCHIKEY: InChIKey=WRPIRSINYZBGPK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H8Cl2FNO
RETENTIONTIME: 27.7
IONMODE: Positive
Links: MassBank UF405501; CAS 124495-18-7; INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N; CHEMSPIDER 2635909;
Comment: PrecursorMz=308.004, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 35
95.0292	1
113.0398	1
123.0354	21
150.0107	26
162.0108	3
166.0056	1
168.0211	5
178.0057	4
178.0168	9
183.9717	5
184.9795	3
195.9719	3
196.9795	356
209.0638	5
210.0715	3
212.9746	8
213.9822	156
217.0221	3
219.025	2
225.0344	5
228.9694	29
237.0588	14
238.0668	4
244.0326	44
245.0404	69
253.0293	6
254.037	6
256.0317	1
260.0029	5
272.0274	243
273.036	6
280.0092	36
287.9981	20
308.0041	999
309.0077	9

NAME: Quinoxyfen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.004
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1
INCHI: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
INCHIKEY: InChIKey=WRPIRSINYZBGPK-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H8Cl2FNO
RETENTIONTIME: 27.7
IONMODE: Positive
Links: MassBank UF405502; CAS 124495-18-7; INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N; CHEMSPIDER 2635909;
Comment: PrecursorMz=308.004, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 35
75.023	38
95.0292	42
113.0397	17
122.9997	53
123.0353	276
150.0106	128
162.0106	550
166.0053	4
168.0213	23
178.0057	7
178.0168	34
183.9716	17
184.9794	106
188.0251	3
195.9719	10
196.9794	999
209.0637	56
210.0715	39
212.9744	11
213.9821	742
217.0214	15
225.034	35
228.9692	79
237.0586	115
238.0666	14
244.0325	67
245.0404	101
253.0292	17
254.0367	9
256.0323	4
260.0036	4
272.0274	165
280.0091	9
287.9977	7
308.004	49

NAME: Quinoxyfen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.004
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1
INCHI: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
INCHIKEY: InChIKey=WRPIRSINYZBGPK-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H8Cl2FNO
RETENTIONTIME: 27.7
IONMODE: Positive
Links: MassBank UF405503; CAS 124495-18-7; INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N; CHEMSPIDER 2635909;
Comment: PrecursorMz=308.004, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 25
150.0105	5
162.0109	2
183.9718	2
188.0264	2
196.9795	140
209.0638	2
210.0715	1
213.9821	35
217.0222	2
219.0249	3
225.0334	2
237.0587	12
238.0667	4
244.0325	65
245.0404	84
253.0296	3
254.0369	12
256.032	1
260.0024	3
272.0274	897
273.0351	8
280.0091	79
287.9979	82
308.0041	999
309.0075	23

NAME: Quinoxyfen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 308.004
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1
INCHI: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
INCHIKEY: InChIKey=WRPIRSINYZBGPK-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C15H8Cl2FNO
RETENTIONTIME: 27.7
IONMODE: Positive
Links: MassBank UF405504; CAS 124495-18-7; INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N; CHEMSPIDER 2635909;
Comment: PrecursorMz=308.004, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 24
150.0106	5
162.0105	2
183.9718	2
188.0258	1
196.9795	155
209.0632	2
213.9822	36
217.0218	2
219.0245	3
225.0339	1
228.9684	1
237.0585	13
238.0674	3
244.0325	74
245.0404	97
253.0286	5
254.037	12
256.033	1
260.0031	3
272.0273	999
273.036	6
280.0091	92
287.9979	91
308.0041	4

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)C1=O
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14ClNO2
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF405601; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
89.0385	1
125.0151	999
240.0784	2

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)C1=O
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H14ClNO2
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF405602; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
89.0386	41
98.9996	17
125.0151	999

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)C1=O
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H14ClNO2
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF405603; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 10
55.0542	2
73.0648	2
89.0383	2
100.0757	22
114.0549	6
125.0152	999
128.0704	140
140.0261	16
204.1014	1
240.0785	32

NAME: Clomazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 240.0786
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)C1=O
INCHI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
INCHIKEY: InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H14ClNO2
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF405604; CAS 81777-89-1; KEGG C11095; PUBCHEM CID; INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N; CHEMSPIDER 49469;
Comment: PrecursorMz=240.0786, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 9
55.0542	1
73.0648	2
89.0386	1
100.0757	20
114.055	6
125.0152	999
128.0705	126
140.0261	17
204.1017	1

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H15NO2S
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF405701; CAS 2032-65-7; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 7
77.0388	19
91.0542	151
93.0699	100
121.0647	999
122.0726	315
154.0441	22
169.068	62

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H15NO2S
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF405702; CAS 2032-65-7; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 7
77.0386	295
91.0542	596
93.0699	332
107.0491	369
121.0648	999
122.0726	693
154.045	73

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H15NO2S
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF405703; CAS 2032-65-7; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
91.0542	12
121.0648	26
148.0755	16
169.0681	999

NAME: Methiocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 226.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1
INCHI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
INCHIKEY: InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H15NO2S
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF405704; CAS 2032-65-7; PUBCHEM CID; INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N; CHEMSPIDER 15417;
Comment: PrecursorMz=226.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
91.054	8
121.0649	24
148.0758	16
169.0681	999

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 25.8
IONMODE: Positive
Links: MassBank UF405803; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
180.1133	310
282.0212	999
308.0003	964

NAME: Prochloraz; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 376.0381
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
INCHI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
INCHIKEY: InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C15H16Cl3N3O2
RETENTIONTIME: 25.8
IONMODE: Positive
Links: MassBank UF405804; CAS 67747-09-5; KEGG C11182; PUBCHEM CID; INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N; CHEMSPIDER 66316;
Comment: PrecursorMz=376.0381, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
180.1133	309
282.0211	999
308.0009	675

NAME: Pendimethalin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O
INCHI: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
INCHIKEY: InChIKey=CHIFOSRWCNZCFN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H19N3O4
RETENTIONTIME: 28
IONMODE: Positive
Links: MassBank UF405901; CAS 40487-42-1; KEGG C11019; PUBCHEM CID; INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N; CHEMSPIDER 35265;
Comment: PrecursorMz=282.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 53
77.0387	27
78.0339	158
79.0419	23
80.0495	191
81.0574	33
90.0341	20
91.0417	453
92.0496	215
93.045	41
93.0574	47
96.0446	40
103.0418	152
104.0372	34
104.0495	49
105.0448	111
106.0288	28
106.0653	46
107.0603	51
110.0601	29
117.0449	78
117.0574	27
118.0526	570
118.0654	30
119.0605	552
120.0197	42
120.0445	92
120.0683	59
121.0395	58
122.0478	40
126.055	101
129.0449	63
130.0405	28
130.0526	123
131.0479	88
131.0604	167
132.0557	68
133.0397	33
134.0601	56
135.0554	105
136.0635	36
147.0554	489
148.0631	742
149.0584	286
160.0506	156
163.0501	35
164.0583	124
176.0457	55
177.0534	419
178.0612	505
188.1073	36
194.0561	999
195.064	491
212.0668	396

NAME: Pendimethalin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O
INCHI: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
INCHIKEY: InChIKey=CHIFOSRWCNZCFN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C13H19N3O4
RETENTIONTIME: 28
IONMODE: Positive
Links: MassBank UF405902; CAS 40487-42-1; KEGG C11019; PUBCHEM CID; INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N; CHEMSPIDER 35265;
Comment: PrecursorMz=282.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 50
77.0386	154
78.0339	273
79.0418	33
80.0495	203
81.0572	25
90.034	81
91.0417	504
92.0495	654
93.0447	76
93.0574	120
96.0445	47
103.0417	356
104.0366	67
104.0495	262
105.0447	457
106.0286	35
106.065	60
107.0602	54
110.0601	102
117.0447	162
117.0573	106
118.0527	198
118.0652	127
119.0604	999
120.0193	106
120.0443	158
120.0682	226
121.0398	69
122.0475	54
126.0545	35
129.0448	174
130.04	118
130.0526	77
131.0476	47
131.0604	308
132.0557	139
133.0398	82
134.0602	40
135.0553	85
136.063	49
147.0553	299
148.0631	825
149.0586	57
160.0508	103
163.0501	47
164.0585	37
176.046	49
177.0533	70
178.0611	171
194.0558	52

NAME: Pendimethalin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O
INCHI: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
INCHIKEY: InChIKey=CHIFOSRWCNZCFN-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H19N3O4
RETENTIONTIME: 28
IONMODE: Positive
Links: MassBank UF405903; CAS 40487-42-1; KEGG C11019; PUBCHEM CID; INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N; CHEMSPIDER 35265;
Comment: PrecursorMz=282.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
188.1076	1
194.0561	3
212.0666	999
266.0199	2

NAME: Pendimethalin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 282.1448
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O
INCHI: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
INCHIKEY: InChIKey=CHIFOSRWCNZCFN-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C13H19N3O4
RETENTIONTIME: 28
IONMODE: Positive
Links: MassBank UF405904; CAS 40487-42-1; KEGG C11019; PUBCHEM CID; INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N; CHEMSPIDER 35265;
Comment: PrecursorMz=282.1448, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
194.0563	5
212.0666	999
266.0192	1

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF406001; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 28
78.0339	42
94.0288	11
96.0445	61
111.995	37
112.0394	14
114.0106	64
130.0057	4
139.9898	285
152.0618	5
177.0581	2
195.0549	6
196.0637	2
202.0772	2
229.0887	7
230.0365	7
242.0827	5
243.0919	49
244.1	22
253.0761	26
254.0841	51
264.0581	12
270.0787	11
271.0867	696
272.0944	719
289.0528	188
305.0475	11
306.0546	7
307.0633	999

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF406002; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 28
78.0339	198
94.0289	39
96.0444	201
111.9949	203
112.0393	35
114.0106	54
130.0054	80
139.9899	125
152.0622	64
177.0574	46
195.0549	9
196.0632	15
202.0781	23
229.0887	34
230.0368	10
242.084	161
243.0918	365
244.0997	135
253.0761	199
254.0839	145
264.0582	11
270.0787	71
271.0866	999
272.0944	433
289.0528	88
305.048	21
306.0565	11
307.0635	37

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF406003; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 5
111.9949	3
139.9898	55
271.0867	1
272.0934	2
307.0632	999

NAME: Boscalid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 343.0399
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
INCHI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIKEY: InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C18H12Cl2N2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF406004; CAS 188425-85-6; PUBCHEM CID; INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N; CHEMSPIDER 184713;
Comment: PrecursorMz=343.0399, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
111.9949	3
139.9898	51
271.0863	1
307.0632	999

NAME: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 312.0665
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1
INCHI: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
INCHIKEY: InChIKey=HHUQPWODPBDTLI-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H15Cl2N3O
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF406101; CAS 120983-64-4; PUBCHEM CID; INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N; CHEMSPIDER 106612;
Comment: PrecursorMz=312.0665, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
70.0399	999
116.0621	10
125.0152	972
139.0309	70
142.0778	25
151.0309	60
153.07	30
154.0777	54
177.0463	17
189.0461	36

NAME: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 312.0665
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1
INCHI: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
INCHIKEY: InChIKey=HHUQPWODPBDTLI-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C14H15Cl2N3O
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF406102; CAS 120983-64-4; PUBCHEM CID; INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N; CHEMSPIDER 106612;
Comment: PrecursorMz=312.0665, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 8
70.0399	542
116.062	31
125.0152	999
139.0307	16
142.0776	33
151.031	6
153.0699	40
154.0775	36

NAME: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 312.0665
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1
INCHI: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
INCHIKEY: InChIKey=HHUQPWODPBDTLI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C14H15Cl2N3O
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF406103; CAS 120983-64-4; PUBCHEM CID; INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N; CHEMSPIDER 106612;
Comment: PrecursorMz=312.0665, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 13
125.0152	999
139.0313	30
151.0307	59
153.0697	97
154.0776	132
158.9759	90
163.0313	30
177.046	38
179.0624	40
189.0464	947
196.9919	34
225.0231	132
294.056	104

NAME: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 312.0665
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1
INCHI: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
INCHIKEY: InChIKey=HHUQPWODPBDTLI-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C14H15Cl2N3O
RETENTIONTIME: 25.6
IONMODE: Positive
Links: MassBank UF406104; CAS 120983-64-4; PUBCHEM CID; INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N; CHEMSPIDER 106612;
Comment: PrecursorMz=312.0665, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 13
125.0152	999
139.0307	31
151.0308	67
153.0699	80
154.0777	101
158.9763	78
163.031	38
177.0462	37
179.0622	27
189.0465	965
196.992	35
225.0234	143
294.0562	105

NAME: Pethoxamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H22ClNO2
RETENTIONTIME: 25.3
IONMODE: Positive
Links: MassBank UF406201; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 21
73.0648	14
91.0542	180
103.0542	4
104.0495	7
105.0699	31
115.0541	5
116.062	24
120.0211	7
129.0699	57
131.0855	999
132.0807	4
134.0365	3
146.0964	8
148.1119	8
158.0965	2
159.1038	2
160.1121	130
172.1123	5
174.1278	24
220.1696	87
250.0993	8

NAME: Pethoxamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C16H22ClNO2
RETENTIONTIME: 25.3
IONMODE: Positive
Links: MassBank UF406202; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 17
73.0648	8
91.0542	999
103.0543	32
104.0495	38
105.0699	94
115.0542	44
116.062	197
129.0698	171
131.0854	674
132.0807	12
146.0961	18
148.1121	13
158.0965	14
159.1041	7
160.1121	122
172.1123	6
174.1277	13

NAME: Pethoxamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C16H22ClNO2
RETENTIONTIME: 25.3
IONMODE: Positive
Links: MassBank UF406203; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 13
73.0648	5
91.0541	7
116.0617	1
120.0211	2
129.0699	6
131.0855	169
134.0367	44
148.0525	5
176.1069	7
214.1219	2
220.1697	19
250.0991	999
260.1645	3

NAME: Pethoxamid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.1412
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1
INCHI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
INCHIKEY: InChIKey=CSWIKHNSBZVWNQ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C16H22ClNO2
RETENTIONTIME: 25.3
IONMODE: Positive
Links: MassBank UF406204; CAS 106700-29-2; PUBCHEM CID; INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N; CHEMSPIDER 4953376;
Comment: PrecursorMz=296.1412, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 14
73.0648	4
91.0542	8
115.054	1
116.0619	1
120.0212	2
129.0699	8
131.0855	179
134.0367	40
148.0522	5
176.1071	7
214.1232	1
220.1697	20
250.0992	999
260.1643	5

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H21NOS
RETENTIONTIME: 27.1
IONMODE: Positive
Links: MassBank UF406301; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
86.0599	1
91.0541	999
128.107	2

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H21NOS
RETENTIONTIME: 27.1
IONMODE: Positive
Links: MassBank UF406302; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
91.0541	999

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H21NOS
RETENTIONTIME: 27.1
IONMODE: Positive
Links: MassBank UF406303; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
86.06	273
91.0542	364
100.1121	8
128.1069	999
144.0844	3
176.1431	1
192.1747	46

NAME: Prosulfocarb; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 252.1417
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1
INCHI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
INCHIKEY: InChIKey=NQLVQOSNDJXLKG-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H21NOS
RETENTIONTIME: 27.1
IONMODE: Positive
Links: MassBank UF406304; CAS 52888-80-9; PUBCHEM CID; INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N; CHEMSPIDER 55867;
Comment: PrecursorMz=252.1417, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 7
86.06	280
91.0542	435
100.1121	7
128.1069	999
144.0839	5
176.1433	3
192.1746	52

NAME: Flurtamone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 334.1049
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=C1)C(F)(F)F
INCHI: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
INCHIKEY: InChIKey=NYRMIJKDBAQCHC-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H14F3NO2
RETENTIONTIME: 24.9
IONMODE: Positive
Links: MassBank UF406401; CAS 96525-23-4; PUBCHEM CID; INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N; CHEMSPIDER 82853;
Comment: PrecursorMz=334.1049, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
105.0336	269
120.0808	94
171.0421	36
178.0779	122
225.016	20
227.0667	113
247.0731	999
275.0676	70
303.0629	20
306.1096	24

NAME: Flurtamone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 334.1049
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=C1)C(F)(F)F
INCHI: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
INCHIKEY: InChIKey=NYRMIJKDBAQCHC-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C18H14F3NO2
RETENTIONTIME: 24.9
IONMODE: Positive
Links: MassBank UF406402; CAS 96525-23-4; PUBCHEM CID; INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N; CHEMSPIDER 82853;
Comment: PrecursorMz=334.1049, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 6
103.0541	41
105.0336	227
120.0807	79
178.0777	999
227.0668	607
247.0733	218

NAME: Flurtamone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 334.1049
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=C1)C(F)(F)F
INCHI: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
INCHIKEY: InChIKey=NYRMIJKDBAQCHC-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H14F3NO2
RETENTIONTIME: 24.9
IONMODE: Positive
Links: MassBank UF406403; CAS 96525-23-4; PUBCHEM CID; INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N; CHEMSPIDER 82853;
Comment: PrecursorMz=334.1049, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 15
103.0542	27
131.0488	24
171.0418	44
199.0368	85
225.0163	69
247.0731	240
256.0582	114
257.0774	524
275.0678	683
277.0835	797
288.1	59
303.0629	999
306.1101	929
314.099	69
316.0942	132

NAME: Flurtamone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 334.1049
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=C1)C(F)(F)F
INCHI: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
INCHIKEY: InChIKey=NYRMIJKDBAQCHC-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C18H14F3NO2
RETENTIONTIME: 24.9
IONMODE: Positive
Links: MassBank UF406404; CAS 96525-23-4; PUBCHEM CID; INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N; CHEMSPIDER 82853;
Comment: PrecursorMz=334.1049, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 14
131.0492	35
171.0422	55
199.0369	83
225.0157	67
247.0731	220
256.0576	116
257.0774	525
275.0679	603
277.0833	765
288.1002	36
303.063	999
306.11	937
314.0985	71
316.0944	143

NAME: Picolinafen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 377.0908
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1
INCHI: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
INCHIKEY: InChIKey=CWKFPEBMTGKLKX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H12F4N2O2
RETENTIONTIME: 27.4
IONMODE: Positive
Links: MassBank UF406501; CAS 137641-05-5; PUBCHEM CID; INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N; CHEMSPIDER 2542991;
Comment: PrecursorMz=377.0908, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 17
123.0354	6
145.026	16
163.0367	1
173.0323	44
183.0418	8
188.0508	2
190.0466	19
210.0527	37
218.0415	8
236.0522	10
238.0475	999
239.0512	1
256.0582	369
270.0747	3
289.0773	7
337.0781	1
359.0802	203

NAME: Picolinafen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 377.0908
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1
INCHI: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
INCHIKEY: InChIKey=CWKFPEBMTGKLKX-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C19H12F4N2O2
RETENTIONTIME: 27.4
IONMODE: Positive
Links: MassBank UF406502; CAS 137641-05-5; PUBCHEM CID; INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N; CHEMSPIDER 2542991;
Comment: PrecursorMz=377.0908, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 14
123.0354	61
145.026	999
163.0362	7
173.0322	248
183.0417	93
188.0508	14
190.0464	158
210.0525	181
218.0413	18
238.0475	513
239.0509	48
256.0582	8
289.0771	5
359.0795	2

NAME: Picolinafen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 377.0908
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1
INCHI: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
INCHIKEY: InChIKey=CWKFPEBMTGKLKX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H12F4N2O2
RETENTIONTIME: 27.4
IONMODE: Positive
Links: MassBank UF406503; CAS 137641-05-5; PUBCHEM CID; INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N; CHEMSPIDER 2542991;
Comment: PrecursorMz=377.0908, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 10
145.0254	4
236.0522	3
238.0478	286
239.0509	3
256.0585	94
266.0428	266
270.0742	5
337.079	328
357.0852	273
359.0806	999

NAME: Picolinafen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 377.0908
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1
INCHI: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
INCHIKEY: InChIKey=CWKFPEBMTGKLKX-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C19H12F4N2O2
RETENTIONTIME: 27.4
IONMODE: Positive
Links: MassBank UF406504; CAS 137641-05-5; PUBCHEM CID; INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N; CHEMSPIDER 2542991;
Comment: PrecursorMz=377.0908, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
236.0524	4
238.0475	260
256.0582	94
266.0424	261
270.0737	5
337.0785	313
357.0847	282
359.0802	999

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H14O3
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF406601; CAS 26159-31-9; KEGG C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 18
115.0543	3
128.0618	1
129.0699	5
142.0778	7
143.0489	1
152.0624	2
153.0699	58
154.0777	77
155.0855	64
156.0567	7
157.0648	8
158.0726	79
169.0646	5
170.0726	260
181.076	12
185.096	999
189.1019	9
201.1028	2

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C14H14O3
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF406602; CAS 26159-31-9; KEGG C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 18
115.0542	209
128.062	74
129.0699	76
141.07	115
142.0777	241
143.0493	44
152.0621	158
153.0699	406
154.0777	407
155.0855	190
156.0573	20
157.0648	12
158.0726	188
169.0648	221
170.0726	999
181.0761	108
185.0961	326
201.1025	5

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C14H14O3
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF406603; CAS 26159-31-9; KEGG C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
185.096	999
189.1021	22
201.1015	2

NAME: Naproxen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O
INCHI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
INCHIKEY: InChIKey=CMWTZPSULFXXJA-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C14H14O3
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF406604; CAS 26159-31-9; KEGG C01517; PUBCHEM CID; INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N; CHEMSPIDER 1262;
Comment: PrecursorMz=231.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
185.096	999
189.1021	39
201.1015	2

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C17H18FN3O3
RETENTIONTIME: 16.4
IONMODE: Positive
Links: MassBank UF406701; CAS 85721-33-1; KEGG D00186; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 5
198.0837	217
231.0566	540
245.1086	954
314.1305	446
332.141	999

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C17H18FN3O3
RETENTIONTIME: 16.4
IONMODE: Positive
Links: MassBank UF406702; CAS 85721-33-1; KEGG D00186; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
231.0565	999

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C17H18FN3O3
RETENTIONTIME: 16.4
IONMODE: Positive
Links: MassBank UF406703; CAS 85721-33-1; KEGG D00186; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
198.0834	50
245.108	45
268.1444	39
288.1507	999
314.1301	554
332.1409	92

NAME: Ciprofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 332.1405
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
INCHI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
INCHIKEY: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C17H18FN3O3
RETENTIONTIME: 16.4
IONMODE: Positive
Links: MassBank UF406704; CAS 85721-33-1; KEGG D00186; PUBCHEM CID; INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N; CHEMSPIDER 2662;
Comment: PrecursorMz=332.1405, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 5
245.1091	51
268.1434	35
288.1507	999
314.1301	589
332.1406	88

NAME: Phenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H12N2O
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF406801; CAS 60-80-0; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 48
70.0653	2
77.0387	5
81.0449	4
91.0544	11
92.0497	1
93.0335	1
95.0605	4
96.0446	3
96.0684	19
98.0602	7
103.0545	3
104.0496	48
105.0336	2
105.0451	1
105.0702	2
106.0652	25
111.0555	2
115.0544	1
117.0574	4
117.0701	10
118.0653	27
120.0809	27
130.0652	31
131.073	45
132.0809	23
133.0523	4
133.0762	6
134.0966	5
135.0556	2
144.081	45
145.065	18
145.0762	3
145.0884	1
146.0839	50
146.0966	14
147.0918	83
148.0759	7
149.0711	5
157.0523	4
158.0601	3
159.0914	1
160.0995	2
161.1074	75
162.092	1
171.0919	1
172.076	11
174.079	49
189.1023	999

NAME: Phenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H12N2O
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF406802; CAS 60-80-0; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 47
70.0651	23
77.0386	393
81.0448	95
91.0543	179
92.0495	58
93.0335	27
95.0604	127
96.0444	22
96.0682	250
98.0601	192
103.0543	125
104.0495	999
105.0336	55
105.0447	123
105.0699	63
106.0651	922
111.0553	17
115.0542	121
117.0573	179
117.0699	377
118.0651	452
120.0808	314
130.0651	511
131.0729	455
132.0807	189
133.0521	99
133.0761	52
134.0963	56
135.0554	13
144.0808	365
145.0648	137
145.076	178
145.0888	20
146.0838	361
146.0965	58
147.0916	750
148.0757	19
149.071	55
157.0522	89
158.0602	14
159.0555	34
159.0916	33
160.0994	20
161.1073	176
172.0757	66
174.0788	307
189.1021	926

NAME: Phenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H12N2O
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF406803; CAS 60-80-0; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 35
96.0447	1
96.0684	2
104.0495	4
105.0701	1
106.0651	1
111.0553	2
117.0576	1
117.07	2
118.0652	14
120.0808	15
129.0702	1
130.0652	24
131.0729	70
132.0808	15
133.0076	13
133.0523	1
133.076	8
134.0964	1
135.0552	3
144.0808	52
145.0647	5
145.0887	1
146.0838	40
146.0964	34
147.0917	38
148.0757	9
149.0708	1
158.0599	3
159.0912	1
160.0994	1
161.1073	59
162.0915	2
172.0757	25
174.0788	22
189.1021	999

NAME: Phenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 189.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H12N2O
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF406804; CAS 60-80-0; KEGG D01776; PUBCHEM CID; INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N; CHEMSPIDER 2121;
Comment: PrecursorMz=189.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 42
70.065	7
91.0542	23
96.0444	19
96.0682	38
103.0544	18
104.0494	64
105.0336	8
105.0698	21
106.0652	21
111.0551	34
115.0545	7
117.0573	26
117.0697	28
118.0651	225
120.0807	233
129.0699	23
130.0651	344
131.0728	999
132.0807	226
133.0075	222
133.0521	27
133.076	116
134.0966	24
135.0554	48
144.0807	784
145.0646	83
145.0887	18
146.0837	561
146.0963	487
147.0915	562
148.0756	128
149.071	19
157.0526	8
158.0599	53
159.092	14
160.0997	25
161.1072	829
162.0912	35
171.0916	14
172.0756	389
174.0786	342
189.1022	50

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H20ClNO4
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF406901; CAS 41859-67-0; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 9
87.0441	28
91.0544	5
93.0699	26
103.0543	10
120.057	13
121.0649	751
138.9946	999
161.0962	73
189.0913	6

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C19H20ClNO4
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF406902; CAS 41859-67-0; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
87.044	8
91.0543	168
93.07	232
103.0543	263
120.0571	36
121.0649	948
138.9947	999
139.0058	550
161.0958	7

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H20ClNO4
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF406903; CAS 41859-67-0; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
138.9931	13
207.1011	2
276.0789	523
316.1103	999
326.0942	3
344.1051	133

NAME: Bezafibrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1154
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
INCHI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIKEY: InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C19H20ClNO4
RETENTIONTIME: 24.1
IONMODE: Positive
Links: MassBank UF406904; CAS 41859-67-0; KEGG D01366; PUBCHEM CID; INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N; CHEMSPIDER 35728;
Comment: PrecursorMz=362.1154, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
121.0647	5
138.9934	13
189.092	1
207.1018	2
276.079	492
316.1103	999
326.0935	4
344.1052	132

NAME: Propyphenazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
INCHIKEY: InChIKey=PXWLVJLKJGVOKE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H18N2O
RETENTIONTIME: 22.2
IONMODE: Positive
Links: MassBank UF407101; CAS 479-92-5; KEGG D01380; PUBCHEM CID; INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N; CHEMSPIDER 3646;
Comment: PrecursorMz=231.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 52
77.0387	1
79.0545	2
81.0699	2
82.0652	4
91.0545	1
92.0497	5
94.0652	3
95.0731	5
96.0808	9
97.0886	4
98.0601	4
100.1123	3
104.0496	4
105.0332	1
110.0965	19
112.0758	8
112.1121	57
118.0652	10
120.0445	7
120.0809	23
123.092	1
124.0757	15
130.0653	3
131.0731	10
132.0807	4
133.0523	2
133.0762	3
134.0967	3
138.0915	12
142.0651	2
144.0809	17
145.065	1
146.0839	9
146.0965	33
147.0919	4
148.0763	3
148.112	4
157.0884	1
158.0966	1
160.0758	3
160.0997	8
161.1073	16
172.0757	3
172.1121	11
174.0788	4
188.0947	8
189.1023	372
201.1023	89
203.1544	12
215.1181	6
216.1258	24
231.1491	999

NAME: Propyphenazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
INCHIKEY: InChIKey=PXWLVJLKJGVOKE-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H18N2O
RETENTIONTIME: 22.2
IONMODE: Positive
Links: MassBank UF407102; CAS 479-92-5; KEGG D01380; PUBCHEM CID; INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N; CHEMSPIDER 3646;
Comment: PrecursorMz=231.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 44
77.0386	246
79.0542	119
81.0697	68
82.0652	275
91.0543	59
92.0495	345
94.0651	188
95.0729	165
96.0685	34
96.0808	364
97.0887	57
98.0599	81
100.1119	56
104.0495	356
105.0337	49
110.0963	151
112.112	393
117.0698	130
118.0651	550
120.0444	145
120.0808	425
123.0917	30
124.0756	361
130.065	219
131.0728	380
132.0807	149
133.0522	75
133.076	131
134.0966	70
142.0648	49
144.0808	364
145.0645	50
146.0838	157
146.0964	400
147.0918	74
157.0884	39
158.0957	62
160.0995	39
161.1073	107
172.0758	53
174.0786	86
189.1021	999
201.1022	962
231.1491	481

NAME: Propyphenazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
INCHIKEY: InChIKey=PXWLVJLKJGVOKE-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H18N2O
RETENTIONTIME: 22.2
IONMODE: Positive
Links: MassBank UF407103; CAS 479-92-5; KEGG D01380; PUBCHEM CID; INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N; CHEMSPIDER 3646;
Comment: PrecursorMz=231.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 31
98.0603	1
104.0493	1
110.0965	5
112.0757	5
112.1121	15
118.0653	2
120.0809	7
130.0651	2
131.0731	6
132.0806	5
133.0759	1
134.0965	1
138.0914	7
144.0809	9
146.0839	9
146.0966	10
147.0919	2
148.0756	2
160.0995	15
161.1073	11
172.0757	3
172.112	16
174.0785	2
188.0943	7
188.1315	1
189.1022	682
201.1023	65
203.1544	15
215.1178	2
216.1257	74
231.1491	999

NAME: Propyphenazon; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 231.1492
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
INCHIKEY: InChIKey=PXWLVJLKJGVOKE-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H18N2O
RETENTIONTIME: 22.2
IONMODE: Positive
Links: MassBank UF407104; CAS 479-92-5; KEGG D01380; PUBCHEM CID; INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N; CHEMSPIDER 3646;
Comment: PrecursorMz=231.1492, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 30
110.0964	9
112.0756	9
112.1121	23
118.0649	4
120.0807	13
130.065	2
131.0731	7
132.0809	5
134.0965	2
138.0914	11
142.0648	1
144.0807	15
146.0838	15
146.0965	15
147.0916	2
148.076	3
148.1117	2
160.0753	2
160.0995	23
161.1073	16
172.0756	4
172.112	27
174.0786	3
188.0942	10
188.1303	1
189.1021	999
201.1022	102
203.1543	21
215.1182	3
216.1256	118

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H25NO3
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF407201; CAS 51384-51-1; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 47
72.0807	351
74.06	640
77.0383	6
79.0542	13
84.0808	24
86.0964	8
91.0542	62
93.0699	17
98.0964	496
100.1121	32
103.0543	54
105.0699	163
107.0491	4
107.0856	11
115.0542	10
116.107	723
117.0698	21
119.049	4
119.0854	32
120.0569	5
121.0648	704
129.0699	31
131.0493	13
131.0855	153
133.0648	999
135.0805	59
141.07	39
144.0569	46
147.0804	93
148.0756	185
149.0956	4
151.0755	18
159.0804	633
161.0963	21
163.0866	144
163.1116	27
165.091	154
169.0759	20
176.1069	130
177.091	107
179.1067	35
188.1283	3
191.1066	281
194.1177	17
218.1539	18
226.1437	40
268.1907	188

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C15H25NO3
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF407202; CAS 51384-51-1; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 33
72.0807	181
74.06	498
77.0386	138
79.0542	231
84.0808	38
91.0542	451
93.0698	124
98.0964	131
100.1121	67
103.0542	999
105.0698	872
107.049	28
107.0853	11
115.0542	108
116.107	162
117.0698	49
119.0492	16
119.0854	40
120.0569	59
121.0647	816
129.0698	73
131.0489	40
131.0854	134
133.0647	773
135.0804	105
141.0699	72
144.0569	154
147.0806	47
148.0756	194
151.0758	12
159.0804	123
163.0865	243
169.0754	15

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H25NO3
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF407203; CAS 51384-51-1; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 35
74.0599	3
86.0965	3
91.0543	2
96.0808	2
98.0964	73
105.0701	3
116.107	433
117.0702	1
121.0648	89
129.07	2
131.0855	13
133.0649	49
135.0806	5
141.0696	2
143.0855	4
144.057	2
147.0805	8
150.0914	4
159.0805	199
161.0962	43
163.1118	15
165.0911	23
175.1125	3
176.107	90
177.0911	42
179.1067	7
188.1279	2
191.1067	487
194.1176	73
201.1276	9
218.1539	217
226.1438	133
233.1531	5
250.1803	59
268.1907	999

NAME: Metoprolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 268.1907
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
INCHIKEY: InChIKey=IUBSYMUCCVWXPE-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C15H25NO3
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF407204; CAS 51384-51-1; CHEBI 6904; HMDB HMDB01932; KEGG C07202; PUBCHEM CID; INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N; CHEMSPIDER 4027;
Comment: PrecursorMz=268.1907, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 37
74.06	7
86.0965	10
91.0542	4
93.0698	2
96.0809	5
98.0964	152
105.0699	3
116.107	818
117.0697	4
121.0648	208
129.07	4
131.0856	28
133.0648	108
135.0805	10
141.0701	7
143.0855	12
144.0568	5
147.0805	19
148.0758	3
149.096	3
150.0913	9
159.0804	446
161.0961	89
163.1118	35
165.091	46
169.0761	5
175.1118	10
176.107	194
177.091	91
179.1066	16
191.1066	999
194.1175	154
201.1273	18
218.1538	438
226.1436	256
233.1533	11
250.1802	110

NAME: Chloramphenicol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 323.0196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O
INCHI: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)
INCHIKEY: InChIKey=WIIZWVCIJKGZOK-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C11H12Cl2N2O5
RETENTIONTIME: 19.3
IONMODE: Positive
Links: MassBank UF407301; CAS 579-51-1; PUBCHEM CID; INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N; CHEMSPIDER 292;
Comment: PrecursorMz=323.0196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
82.9448	125
119.0732	164
165.0658	999

NAME: Chloramphenicol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 323.0196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O
INCHI: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)
INCHIKEY: InChIKey=WIIZWVCIJKGZOK-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C11H12Cl2N2O5
RETENTIONTIME: 19.3
IONMODE: Positive
Links: MassBank UF407302; CAS 579-51-1; PUBCHEM CID; INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N; CHEMSPIDER 292;
Comment: PrecursorMz=323.0196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
82.9451	485
119.0729	999
165.066	270

NAME: Chloramphenicol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 323.0196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O
INCHI: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)
INCHIKEY: InChIKey=WIIZWVCIJKGZOK-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C11H12Cl2N2O5
RETENTIONTIME: 19.3
IONMODE: Positive
Links: MassBank UF407303; CAS 579-51-1; PUBCHEM CID; INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N; CHEMSPIDER 292;
Comment: PrecursorMz=323.0196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
274.9975	39
305.0091	999

NAME: Chloramphenicol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 323.0196
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O
INCHI: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)
INCHIKEY: InChIKey=WIIZWVCIJKGZOK-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C11H12Cl2N2O5
RETENTIONTIME: 19.3
IONMODE: Positive
Links: MassBank UF407304; CAS 579-51-1; PUBCHEM CID; INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N; CHEMSPIDER 292;
Comment: PrecursorMz=323.0196, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 2
274.9982	74
305.0091	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C37H67NO13
RETENTIONTIME: 21.7
IONMODE: Positive
Links: MassBank UF407401; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-UHFFFAOYSA-N; CHEMSPIDER 3140;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
522.9612	481
523.0169	999
676.0398	156

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C37H67NO13
RETENTIONTIME: 21.7
IONMODE: Positive
Links: MassBank UF407402; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-UHFFFAOYSA-N; CHEMSPIDER 3140;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 2
523.0404	999
676.0396	350

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C37H67NO13
RETENTIONTIME: 21.7
IONMODE: Positive
Links: MassBank UF407403; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-UHFFFAOYSA-N; CHEMSPIDER 3140;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
522.5035	90
522.9587	497
523.0408	292
576.3775	999

NAME: Erythromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 734.4685
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
INCHI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3
INCHIKEY: InChIKey=ULGZDMOVFRHVEP-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C37H67NO13
RETENTIONTIME: 21.7
IONMODE: Positive
Links: MassBank UF407404; CAS 114-07-8; PUBCHEM CID; INCHIKEY ULGZDMOVFRHVEP-UHFFFAOYSA-N; CHEMSPIDER 3140;
Comment: PrecursorMz=734.4685, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
522.5019	210
523.0175	534
576.3774	999

NAME: Ofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
INCHI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C18H20FN3O4
RETENTIONTIME: 15.9
IONMODE: Positive
Links: MassBank UF407501; CAS 82419-36-1; CHEBI 7731; KEGG C07321; PUBCHEM CID; INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N; CHEMSPIDER 4422;
Comment: PrecursorMz=362.1511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 51
70.0651	19
72.0807	14
82.0651	3
84.0809	10
150.0343	1
171.0552	2
178.03	6
179.0377	12
180.0455	3
188.0503	1
192.0457	5
193.0406	11
194.0242	2
194.0489	1
194.0609	3
195.0563	2
199.0504	12
200.0579	2
202.0664	6
203.0382	2
203.0615	2
204.0456	4
204.0701	1
205.0408	27
205.0772	34
206.0479	1
217.0412	4
218.0482	4
218.0607	2
219.0564	70
219.0691	6
220.0642	11
220.0768	4
221.072	114
231.0568	2
232.0643	2
233.072	38
233.0851	10
234.0791	2
241.0971	19
243.0934	2
245.0718	11
246.08	3
247.0877	46
253.1208	1
261.1032	999
301.1223	22
316.1457	30
318.1612	95
344.1407	38
362.1511	19

NAME: Ofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
INCHI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C18H20FN3O4
RETENTIONTIME: 15.9
IONMODE: Positive
Links: MassBank UF407502; CAS 82419-36-1; CHEBI 7731; KEGG C07321; PUBCHEM CID; INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N; CHEMSPIDER 4422;
Comment: PrecursorMz=362.1511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 50
70.0651	111
72.0808	108
82.0652	30
84.0811	19
122.0401	234
150.0351	298
171.0554	156
177.0456	23
178.03	349
179.0378	553
180.0456	145
188.0508	163
192.0457	200
193.041	301
194.0251	51
194.0488	305
194.0613	101
195.0565	51
199.0504	169
200.0577	62
202.0662	21
203.0377	55
203.0618	131
204.0456	168
204.0697	26
205.0409	766
205.0773	288
206.0488	56
207.0565	118
217.0409	55
218.0486	104
218.0617	38
219.0564	774
219.0688	40
220.0643	69
220.0769	20
221.0721	999
231.0565	138
232.0647	37
233.072	65
233.0853	17
234.0802	35
241.0975	35
243.0922	17
245.0722	93
246.081	22
247.0879	144
253.121	44
261.1034	652
301.1221	23

NAME: Ofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
INCHI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H20FN3O4
RETENTIONTIME: 15.9
IONMODE: Positive
Links: MassBank UF407503; CAS 82419-36-1; CHEBI 7731; KEGG C07321; PUBCHEM CID; INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N; CHEMSPIDER 4422;
Comment: PrecursorMz=362.1511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
261.1034	22
298.1553	1
316.1457	5
318.1611	999
344.1407	62
362.1512	3

NAME: Ofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 362.1511
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
INCHI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C18H20FN3O4
RETENTIONTIME: 15.9
IONMODE: Positive
Links: MassBank UF407504; CAS 82419-36-1; CHEBI 7731; KEGG C07321; PUBCHEM CID; INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N; CHEMSPIDER 4422;
Comment: PrecursorMz=362.1511, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
261.1036	25
298.1551	2
316.1458	6
318.1612	999
344.1407	56
362.151	2

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H22N2O3
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank UF407601; CAS 60966-51-0; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 24
72.0808	143
74.06	413
91.0542	24
93.0698	19
98.0964	198
107.0491	52
116.107	285
117.07	16
119.0491	56
121.0648	115
122.06	16
133.0647	229
134.06	13
145.0647	999
147.0439	67
162.0661	36
162.0913	111
163.0751	44
164.0706	202
173.0597	87
178.0862	324
190.0862	491
208.0967	102
225.1232	81

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C14H22N2O3
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank UF407602; CAS 60966-51-0; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 21
72.0808	66
74.06	201
91.0542	176
93.0699	102
98.0964	34
106.065	133
107.0492	181
116.107	46
117.07	140
119.0491	119
121.0648	154
122.06	30
133.0648	499
134.06	152
145.0647	999
147.0439	43
162.0662	95
162.0913	13
164.0707	30
173.0601	18
178.0861	29

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C14H22N2O3
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank UF407603; CAS 60966-51-0; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 18
74.0601	39
98.0965	37
116.1071	200
145.0649	136
162.0915	106
163.0758	4
164.0708	12
173.0598	56
178.0863	34
180.102	53
190.0863	999
204.1384	31
207.1129	37
208.0969	354
225.1234	963
232.1331	31
249.1599	60
250.1438	92

NAME: Atenolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 267.1703
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
INCHI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
INCHIKEY: InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C14H22N2O3
RETENTIONTIME: 6.7
IONMODE: Positive
Links: MassBank UF407604; CAS 60966-51-0; HMDB HMDB01924; KEGG D00235; PUBCHEM CID; INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N; CHEMSPIDER 2162;
Comment: PrecursorMz=267.1703, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 17
74.0601	42
98.0965	38
116.107	187
145.0649	151
162.0914	97
164.0708	14
173.0598	49
178.0863	28
180.102	54
190.0863	999
204.1383	30
207.1129	38
208.0968	373
225.1233	947
232.1331	25
249.1597	55
250.1438	95

NAME: Paroxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.15
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1
INCHI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
INCHIKEY: InChIKey=AHOUBRCZNHFOSL-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C19H20FNO3
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF407901; CAS 189380-72-1; PUBCHEM CID; INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N; CHEMSPIDER 4529;
Comment: PrecursorMz=330.15, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 34
70.065	999
82.0651	36
83.0729	9
84.0809	23
93.0336	24
96.0808	18
103.0544	14
109.0284	36
109.0448	250
123.0441	80
123.0604	325
135.0604	266
136.0683	123
137.0755	10
138.0714	12
139.0391	33
143.0852	7
147.0605	67
148.0684	46
149.0761	52
150.0713	66
151.0389	308
161.0594	8
161.0762	122
163.0917	434
164.0872	48
175.0925	20
176.0998	33
178.1027	141
188.1186	13
190.1025	14
192.1183	826
193.1257	17
330.1503	99

NAME: Paroxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.15
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1
INCHI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
INCHIKEY: InChIKey=AHOUBRCZNHFOSL-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C19H20FNO3
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF407902; CAS 189380-72-1; PUBCHEM CID; INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N; CHEMSPIDER 4529;
Comment: PrecursorMz=330.15, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 28
70.0651	999
82.0652	51
83.073	9
84.0808	10
93.0336	34
96.0808	12
103.0543	133
109.0284	66
109.0448	535
115.0543	69
121.0285	20
123.0442	25
123.0605	316
133.0448	64
135.0604	775
136.0683	119
143.0857	9
147.0605	89
148.0683	100
149.0763	35
150.0715	52
151.039	133
161.0761	116
163.0918	128
164.0873	19
175.0915	8
178.1025	15
192.1183	68

NAME: Paroxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.15
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1
INCHI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
INCHIKEY: InChIKey=AHOUBRCZNHFOSL-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C19H20FNO3
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF407903; CAS 189380-72-1; PUBCHEM CID; INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N; CHEMSPIDER 4529;
Comment: PrecursorMz=330.15, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 48
103.0543	3
109.0448	39
123.0441	19
123.0605	33
133.0451	1
135.044	8
135.0605	18
137.0762	16
138.0717	3
139.0388	2
147.0604	16
149.0761	5
150.0713	2
151.0389	210
160.0683	5
161.0597	9
161.0759	5
163.0918	51
164.0864	2
165.0544	3
175.0388	7
175.0918	65
177.0547	4
178.1027	24
180.1181	2
187.0757	3
188.1179	3
190.1027	37
191.0699	2
192.1183	999
193.1261	13
203.0696	2
208.1132	49
217.0856	4
234.1124	6
255.0822	1
255.1185	2
257.098	2
269.0973	8
271.077	1
282.1289	2
283.1128	10
285.0929	4
300.1395	12
302.1554	7
312.1386	2
313.1236	152
330.15	541

NAME: Paroxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 330.15
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1
INCHI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
INCHIKEY: InChIKey=AHOUBRCZNHFOSL-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C19H20FNO3
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF407904; CAS 189380-72-1; PUBCHEM CID; INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N; CHEMSPIDER 4529;
Comment: PrecursorMz=330.15, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 48
103.0543	3
109.0448	44
115.0543	3
121.0289	1
123.0441	19
123.0604	35
135.044	8
135.0605	18
137.0761	18
138.0718	3
139.0388	2
147.0605	23
149.0762	7
150.0715	2
151.0389	230
160.0684	4
161.0596	12
161.0761	5
163.0917	56
164.0872	2
165.0545	3
175.0391	6
175.0918	70
176.0997	3
177.0548	4
178.1026	28
180.118	2
187.0758	2
190.1027	39
191.07	3
192.1182	999
193.1262	14
203.0701	1
208.1132	51
217.0857	4
234.1128	6
255.0823	2
255.1172	2
257.0973	1
269.097	6
271.0756	2
282.1289	2
283.1129	12
285.0928	4
300.1395	11
302.155	5
312.138	2
313.1234	141

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H21NO2
RETENTIONTIME: 19.8
IONMODE: Positive
Links: MassBank UF408001; CAS 525-66-6; KEGG D08443; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 12
72.0807	697
74.06	766
98.0964	496
100.1119	177
116.1069	999
129.0698	127
141.0702	63
145.0648	135
155.0855	700
157.0648	609
165.0698	121
183.0803	800

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C16H21NO2
RETENTIONTIME: 19.8
IONMODE: Positive
Links: MassBank UF408002; CAS 525-66-6; KEGG D08443; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
72.0807	692
74.06	751
98.0963	159
100.112	464
116.1069	190
129.07	777
145.0648	191
155.0855	999
157.0646	423
165.0697	357

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C16H21NO2
RETENTIONTIME: 19.8
IONMODE: Positive
Links: MassBank UF408003; CAS 525-66-6; KEGG D08443; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 11
86.0964	39
98.0964	191
116.107	820
129.0699	32
132.1019	43
141.0697	44
155.0852	42
157.0648	341
183.0804	999
218.1176	195
242.1541	59

NAME: Propranolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 260.1645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1
INCHI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
INCHIKEY: InChIKey=AQHHHDLHHXJYJD-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C16H21NO2
RETENTIONTIME: 19.8
IONMODE: Positive
Links: MassBank UF408004; CAS 525-66-6; KEGG D08443; PUBCHEM CID; INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N; CHEMSPIDER 4777;
Comment: PrecursorMz=260.1645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 12
86.0965	41
98.0964	126
116.107	731
129.0696	26
132.102	40
141.0698	54
155.0854	32
157.0648	300
165.0694	25
183.0804	999
218.1175	181
242.1543	49

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C27H38N2O4
RETENTIONTIME: 20.9
IONMODE: Positive
Links: MassBank UF408101; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 57
77.0387	2
79.0543	12
84.0809	6
86.0966	3
91.0542	5
94.0654	2
95.0857	3
96.0808	9
103.0543	13
104.0621	1
105.0699	86
107.0493	5
109.0645	2
118.0413	8
119.0492	6
120.0571	9
121.0649	15
122.0728	6
122.0965	18
123.0804	1
124.0519	3
131.0489	1
132.0568	2
133.0649	72
133.0763	6
134.0727	48
135.0441	22
135.0805	46
136.052	8
137.0597	8
138.0677	7
139.0754	6
146.0725	1
149.06	5
150.0676	378
151.0749	55
152.0829	9
164.0832	5
165.0911	999
166.0944	73
176.0706	2
177.0911	41
186.0919	1
187.0993	3
191.1067	7
202.0867	4
203.0942	3
214.1235	1
218.1178	28
233.1539	3
243.1383	7
244.1331	1
245.1414	7
260.1646	56
261.1601	28
303.207	41
304.2111	5

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C27H38N2O4
RETENTIONTIME: 20.9
IONMODE: Positive
Links: MassBank UF408102; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 50
77.0386	69
79.0542	273
84.0808	41
86.0964	11
91.0542	140
94.0653	11
95.0854	9
96.081	6
103.0542	270
104.0621	77
105.0698	517
107.0491	214
109.0648	28
118.0414	141
119.0491	153
120.057	134
121.0648	336
122.0726	100
122.0964	9
123.0804	5
124.0519	25
131.0491	70
132.0569	24
133.0648	244
133.076	23
134.0726	515
135.044	479
135.0804	91
136.0518	36
137.0598	51
138.0674	41
139.0752	14
146.0727	38
149.0597	85
150.0675	999
151.0752	146
152.0829	36
164.0831	12
165.091	479
176.0707	31
177.0913	40
186.0919	9
187.0993	21
188.0715	7
191.1068	19
202.086	33
203.0941	15
214.1227	8
218.1179	13
244.133	6

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C27H38N2O4
RETENTIONTIME: 20.9
IONMODE: Positive
Links: MassBank UF408103; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 20
131.0493	2
133.065	9
134.0729	4
135.0442	24
135.0803	4
149.06	6
150.0676	123
151.0754	4
165.0911	816
177.0911	5
188.0713	2
218.1173	2
233.1537	5
243.1385	11
260.1646	128
261.1601	8
264.1965	4
291.207	7
303.2069	999
386.2333	18

NAME: Verapamil; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 455.2904
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
INCHI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIKEY: InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C27H38N2O4
RETENTIONTIME: 20.9
IONMODE: Positive
Links: MassBank UF408104; CAS 56949-77-0; HMDB HMDB01850; KEGG C07188; PUBCHEM CID; INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N; CHEMSPIDER 2425;
Comment: PrecursorMz=455.2904, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 22
131.0494	2
133.0648	8
134.0727	3
135.0442	26
135.0808	2
149.0596	6
150.0676	128
151.0752	4
165.0911	831
166.0944	10
177.0912	5
218.1174	3
233.1541	6
243.1382	8
245.1405	2
260.1646	145
261.1602	10
264.1957	4
291.2069	8
303.2069	999
304.2106	21
386.2329	15

NAME: 4-Acetamidoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H15N3O2
RETENTIONTIME: 15.2
IONMODE: Positive
Links: MassBank UF408201; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
77.0388	36
83.0604	999
94.0652	108
104.0495	783
159.0916	212
188.1154	30
204.1133	199
228.113	229

NAME: 4-Acetamidoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C13H15N3O2
RETENTIONTIME: 15.2
IONMODE: Positive
Links: MassBank UF408202; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
77.0386	128
83.0604	999
94.0652	108
104.0496	508
159.0918	57

NAME: 4-Acetamidoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H15N3O2
RETENTIONTIME: 15.2
IONMODE: Positive
Links: MassBank UF408203; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
188.1153	3
204.1132	189
228.113	999

NAME: 4-Acetamidoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 246.1237
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
INCHIKEY: InChIKey=OIAGWXKSCXPNNZ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C13H15N3O2
RETENTIONTIME: 15.2
IONMODE: Positive
Links: MassBank UF408204; CAS 83-15-8; PUBCHEM CID; INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N; CHEMSPIDER 59166;
Comment: PrecursorMz=246.1237, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 2
204.1131	189
228.1129	999

NAME: 4-Aminoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H13N3O
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank UF408301; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 15
83.0604	441
85.076	253
94.0651	999
104.0495	317
111.0551	75
118.0651	89
128.0489	49
130.0651	86
132.045	43
145.076	101
146.06	303
158.0598	51
159.0916	500
187.0866	142
189.0894	146

NAME: 4-Aminoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H13N3O
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank UF408302; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
83.0604	400
85.076	52
94.0651	999
104.0494	223
118.0651	100
128.0491	147
130.0647	108
146.06	171
159.0916	124

NAME: 4-Aminoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H13N3O
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank UF408303; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 14
83.0603	35
85.076	33
94.0651	44
111.0552	71
118.0649	10
132.0441	4
145.0758	36
146.06	46
158.0604	20
159.0915	755
173.0708	318
176.1181	29
187.0864	999
189.0895	99

NAME: 4-Aminoantipyrin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1131
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H13N3O
RETENTIONTIME: 7.6
IONMODE: Positive
Links: MassBank UF408304; CAS 83-07-8; PUBCHEM CID; INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N; CHEMSPIDER 2066;
Comment: PrecursorMz=204.1131, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 13
83.0603	44
85.076	34
94.0651	49
111.0552	67
118.065	11
145.0759	32
146.06	47
158.0602	23
159.0915	769
173.0708	328
176.1179	28
187.0863	999
189.0896	99

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C16H13ClN2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF408401; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 58
91.0543	69
104.0495	8
105.0336	45
106.065	2
116.0496	18
117.0573	17
118.0652	8
119.0731	3
125.0152	6
138.9942	3
140.0265	7
141.0341	16
143.0602	3
144.0683	2
146.0604	4
147.068	27
150.0106	13
152.0264	14
154.0419	661
165.0214	3
165.0702	2
167.0133	55
172.0632	78
179.0371	74
180.0211	59
181.0887	2
182.0368	95
192.0804	4
193.0886	451
194.0967	9
195.1049	3
204.0807	12
205.0886	12
206.0836	8
207.032	11
207.0918	10
208.0997	2
216.0576	43
220.0997	10
221.0836	10
221.1074	46
222.1151	450
223.0984	3
226.0421	18
227.0496	47
228.0574	418
230.0729	28
240.0575	13
241.0528	106
242.0606	33
243.0686	10
249.1028	3
250.1102	8
255.0684	80
256.0768	12
257.0839	488
269.0482	2
285.0789	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C16H13ClN2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF408402; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 57
91.0542	246
104.0495	41
105.0335	17
106.0647	3
116.0496	72
117.0573	135
118.0652	92
119.073	70
125.0152	172
138.0106	38
138.9945	10
140.0263	27
141.034	23
143.0604	97
144.0682	51
146.0604	4
147.068	33
150.0106	71
152.0262	35
154.0418	650
165.0215	16
165.07	61
167.0133	46
172.0631	73
179.0371	97
180.0211	41
180.0808	52
181.0887	14
182.0372	6
191.0731	40
192.0809	68
193.0886	999
194.0965	56
195.1045	6
204.0808	83
205.0887	20
206.0839	135
207.0917	128
208.0994	10
216.0576	39
220.0998	10
221.0835	26
221.1073	109
222.1151	302
223.0995	4
226.0417	17
227.0496	110
228.0574	117
230.073	12
240.0579	15
241.0527	369
242.0608	33
249.1013	4
255.0683	78
257.0841	24
269.0472	18
285.0793	13

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C16H13ClN2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF408403; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 33
91.0543	3
105.0336	65
117.0577	1
118.0651	1
119.0728	1
152.0262	3
154.0419	252
167.0134	23
172.0633	6
179.0372	12
180.0213	20
182.0368	156
193.0887	63
204.0809	4
206.0846	2
207.0324	3
216.0575	2
220.0997	8
221.1075	28
222.1152	205
226.0408	2
227.0492	2
228.0575	180
230.0737	2
240.0577	2
241.0531	4
242.0605	3
243.0688	2
250.1097	2
255.0686	7
256.0763	5
257.0841	560
285.079	999

NAME: Diazepam; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 285.0789
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIKEY: InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C16H13ClN2O
RETENTIONTIME: 24.4
IONMODE: Positive
Links: MassBank UF408404; CAS 439-14-5; CHEBI 49575; KEGG C06948; PUBCHEM CID; INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N; CHEMSPIDER 2908;
Comment: PrecursorMz=285.0789, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 37
91.0542	6
104.0499	1
105.0335	113
118.0653	3
119.0733	1
125.0153	2
141.034	3
147.0679	13
152.0263	4
154.0418	448
167.0133	38
172.0631	12
179.0371	24
180.0211	37
182.0367	288
193.0886	110
194.097	2
204.081	6
206.0841	2
207.0319	5
216.0578	5
220.0995	18
221.1074	51
222.1151	374
226.0418	5
227.05	6
228.0573	327
230.0733	4
240.0577	6
241.0527	8
242.0604	4
243.068	3
249.1021	1
250.1094	4
255.0685	16
256.0763	9
257.0839	999

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19?,20?,21-,22?,23+,24?,25?,26?,27?,29?,30?,31+,32?,33?,35?,36?,37+,38+/m0/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-CCMVMRRVSA-N
COLLISIONENERGY: 35
FORMULA: C38H69NO13
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF408501; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-CCMVMRRVSA-N; CHEMSPIDER 10143357;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 1
523.9645	999

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19?,20?,21-,22?,23+,24?,25?,26?,27?,29?,30?,31+,32?,33?,35?,36?,37+,38+/m0/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-CCMVMRRVSA-N
COLLISIONENERGY: 55
FORMULA: C38H69NO13
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF408502; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-CCMVMRRVSA-N; CHEMSPIDER 10143357;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
522.4679	215
522.9929	999
523.962	120

NAME: Clarithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 748.4842
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC
INCHI: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19?,20?,21-,22?,23+,24?,25?,26?,27?,29?,30?,31+,32?,33?,35?,36?,37+,38+/m0/s1
INCHIKEY: InChIKey=AGOYDEPGAOXOCK-CCMVMRRVSA-N
COLLISIONENERGY: 50
FORMULA: C38H69NO13
RETENTIONTIME: 22.9
IONMODE: Positive
Links: MassBank UF408503; PUBCHEM CID; INCHIKEY AGOYDEPGAOXOCK-CCMVMRRVSA-N; CHEMSPIDER 10143357;
Comment: PrecursorMz=748.4842, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
522.4684	671
522.9958	999

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C16H14O3
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF408601; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 16
77.0386	81
91.0543	2
93.0699	6
95.0491	6
103.0543	32
105.0334	999
121.0648	8
131.0491	59
149.0597	4
165.07	2
166.0776	7
177.0545	183
177.0658	28
191.0854	7
194.0725	122
209.096	270

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C16H14O3
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF408602; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 17
77.0386	515
91.0542	26
93.0699	32
95.0491	57
103.0542	201
105.0334	999
105.0446	161
121.0648	24
131.0491	60
149.0597	6
165.0698	38
166.0777	29
177.0545	41
177.0659	20
191.0854	8
194.0725	104
209.0962	5

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C16H14O3
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF408603; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
105.0334	19
105.07	1
177.0545	10
209.0957	999

NAME: Ketoprofen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 255.1016
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1
INCHI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIKEY: InChIKey=DKYWVDODHFEZIM-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C16H14O3
RETENTIONTIME: 23.8
IONMODE: Positive
Links: MassBank UF408604; CAS 22071-15-4; CHEBI 6128; KEGG C01716; PUBCHEM CID; INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N; CHEMSPIDER 3693;
Comment: PrecursorMz=255.1016, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
105.0334	23
105.0698	1
177.0546	12
209.0957	999

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H11N3O3S
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF408701; CAS 723-46-6; KEGG D00447; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 9
92.0495	960
93.0573	208
99.0554	218
108.0444	999
110.0601	78
147.079	69
156.0114	536
160.0871	111
198.0802	51

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H11N3O3S
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF408702; CAS 723-46-6; KEGG D00447; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
92.0495	999
93.0573	184
99.0552	139
108.0444	655
110.06	184

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H11N3O3S
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF408703; CAS 723-46-6; KEGG D00447; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 13
92.0493	29
93.0573	23
108.0443	102
146.0712	66
147.0792	412
148.0871	98
156.0114	999
160.087	120
188.0819	794
190.0976	251
194.0382	281
198.0805	37
236.0493	70

NAME: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 254.0594
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
INCHI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
INCHIKEY: InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H11N3O3S
RETENTIONTIME: 17
IONMODE: Positive
Links: MassBank UF408704; CAS 723-46-6; KEGG D00447; PUBCHEM CID; INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N; CHEMSPIDER 5138;
Comment: PrecursorMz=254.0594, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 10
108.0444	101
146.0716	78
147.0791	436
148.0868	105
156.0114	999
160.0867	137
188.0819	827
190.0975	248
194.0383	267
236.0492	64

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H11N3O2S
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank UF408801; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 11
92.0494	801
93.0447	27
93.0573	70
94.0526	69
95.0603	383
108.0443	999
110.0602	28
156.0112	526
157.0066	67
184.0868	439
250.0644	37

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H11N3O2S
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank UF408802; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
92.0494	999
93.0447	46
93.0573	74
94.0525	94
95.0603	384
108.0443	903
110.06	75
156.0111	21
184.0869	225

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H11N3O2S
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank UF408803; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 8
92.0495	41
95.0604	29
108.0444	116
156.0113	999
157.0066	107
184.0868	593
232.0538	49
250.0645	12

NAME: Sulfapyridine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 250.0645
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1
INCHI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
INCHIKEY: InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H11N3O2S
RETENTIONTIME: 13.1
IONMODE: Positive
Links: MassBank UF408804; CAS 144-83-2; KEGG D02434; PUBCHEM CID; INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N; CHEMSPIDER 5145;
Comment: PrecursorMz=250.0645, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 9
92.0494	48
93.0445	3
95.0603	31
108.0443	116
156.0112	999
157.0065	98
184.0867	579
232.0536	54
250.0647	10

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=NC2=C1C(=O)N(C)C(=O)N2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H10N4O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank UF408901; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 12
83.0604	13
108.0557	1
109.0396	5
110.0713	73
111.0556	4
123.0426	4
138.0661	999
151.0981	2
163.0016	1
163.0615	2
180.064	3
195.0876	616

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=NC2=C1C(=O)N(C)C(=O)N2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H10N4O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank UF408902; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 8
83.0604	151
108.0557	8
109.0396	56
110.0712	317
111.0553	21
123.0427	132
138.0661	999
195.0876	75

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=NC2=C1C(=O)N(C)C(=O)N2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H10N4O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank UF408903; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
110.0713	22
138.0661	999
151.0979	7
163.0615	5
177.0156	6
180.0637	1
195.0875	134

NAME: Caffeine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0877
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1C=NC2=C1C(=O)N(C)C(=O)N2C
INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
INCHIKEY: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C8H10N4O2
RETENTIONTIME: 16.1
IONMODE: Positive
Links: MassBank UF408904; CAS 58-08-2; CHEBI 27732; HMDB HMDB01847; KEGG C07481; PUBCHEM CID; INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N; CHEMSPIDER 2424;
Comment: PrecursorMz=195.0877, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
110.0713	20
138.0661	999
151.098	5
163.0008	3
163.0614	4
177.0157	7

NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.0524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: c1ccc(c(c1)C=O)Nc2ccccc2Cl
INCHI: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H
INCHIKEY: InChIKey=DAAHPDZFLSFYPJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H10ClNO
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF409001; CAS 71758-44-6; INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N; CHEMSPIDER 26001359;
Comment: PrecursorMz=232.0524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 6
168.0805	4
178.0652	9
179.0727	8
180.0807	69
196.0757	15
214.0417	999

NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.0524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: c1ccc(c(c1)C=O)Nc2ccccc2Cl
INCHI: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H
INCHIKEY: InChIKey=DAAHPDZFLSFYPJ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C13H10ClNO
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF409002; CAS 71758-44-6; INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N; CHEMSPIDER 26001359;
Comment: PrecursorMz=232.0524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 6
168.0809	27
178.065	278
179.0728	193
180.0807	204
196.0757	44
214.0416	999

NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.0524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: c1ccc(c(c1)C=O)Nc2ccccc2Cl
INCHI: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H
INCHIKEY: InChIKey=DAAHPDZFLSFYPJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H10ClNO
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF409003; CAS 71758-44-6; INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N; CHEMSPIDER 26001359;
Comment: PrecursorMz=232.0524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 1
214.0417	999

NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.0524
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: c1ccc(c(c1)C=O)Nc2ccccc2Cl
INCHI: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H
INCHIKEY: InChIKey=DAAHPDZFLSFYPJ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C13H10ClNO
RETENTIONTIME: 26.6
IONMODE: Positive
Links: MassBank UF409004; CAS 71758-44-6; INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N; CHEMSPIDER 26001359;
Comment: PrecursorMz=232.0524, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
214.0417	999

NAME: Acetaminophen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H9NO2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank UF409101; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 7
82.0653	3
92.0495	18
93.0335	16
110.06	999
111.0439	7
134.06	21
152.0705	427

NAME: Acetaminophen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H9NO2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank UF409102; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 7
82.0652	30
92.0495	95
93.0335	98
110.06	999
111.0441	33
134.0601	16
152.0706	34

NAME: Acetaminophen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H9NO2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank UF409103; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
110.06	999
111.0439	12
134.06	39
152.0705	27

NAME: Acetaminophen; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 152.0706
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(O)C=C1
INCHI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIKEY: InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C8H9NO2
RETENTIONTIME: 9
IONMODE: Positive
Links: MassBank UF409104; CAS 103-90-2; CHEBI 46195; HMDB HMDB01859; KEGG C06804; PUBCHEM CID; INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N; CHEMSPIDER 1906;
Comment: PrecursorMz=152.0706, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 3
110.06	999
111.0438	12
134.06	38

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H12N2O
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF409201; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 9
165.0701	2
167.0857	6
177.0695	2
179.0732	5
192.0809	245
193.0887	34
194.0963	999
220.0758	4
237.1023	32

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H12N2O
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF409202; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
116.0494	14
165.0699	96
167.0855	45
177.0698	25
179.0729	221
191.073	63
192.0808	373
193.0885	472
194.0963	999

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H12N2O
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF409203; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 5
192.081	63
193.0886	2
194.0963	999
220.0757	75
237.1023	160

NAME: Carbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 237.1022
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
INCHI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
INCHIKEY: InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C15H12N2O
RETENTIONTIME: 21.9
IONMODE: Positive
Links: MassBank UF409204; CAS 298-46-4; KEGG C06868; PUBCHEM CID; INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N; CHEMSPIDER 2457;
Comment: PrecursorMz=237.1022, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
192.081	64
193.0886	2
194.0963	999
220.0757	76

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H11Cl2NO2
RETENTIONTIME: 26
IONMODE: Positive
Links: MassBank UF409301; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
180.0807	15
214.0417	999
215.0494	554

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H11Cl2NO2
RETENTIONTIME: 26
IONMODE: Positive
Links: MassBank UF409302; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
180.0807	26
214.0417	999
215.0496	7

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H11Cl2NO2
RETENTIONTIME: 26
IONMODE: Positive
Links: MassBank UF409303; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
214.0408	12
215.0496	26
250.0184	205
278.0133	999

NAME: Diclofenac; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.024
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
INCHI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIKEY: InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H11Cl2NO2
RETENTIONTIME: 26
IONMODE: Positive
Links: MassBank UF409304; CAS 15307-86-5; CHEBI 47381; KEGG C01690; PUBCHEM CID; INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N; CHEMSPIDER 2925;
Comment: PrecursorMz=296.024, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
214.0413	11
215.0496	27
250.0184	227
278.0133	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H15NO2
RETENTIONTIME: 27
IONMODE: Positive
Links: MassBank UF409401; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
180.0806	3
181.0886	3
196.0751	1
208.0757	4
209.0836	206
222.0914	5
223.0991	3
224.1067	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H15NO2
RETENTIONTIME: 27
IONMODE: Positive
Links: MassBank UF409402; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
180.0807	250
181.0886	96
194.0964	16
196.0758	7
196.1124	2
208.0756	230
209.0834	999
222.0913	40
223.0992	33
224.1068	357

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H15NO2
RETENTIONTIME: 27
IONMODE: Positive
Links: MassBank UF409403; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 1
224.1066	999

NAME: Mefenamic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 242.1176
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C15H15NO2
RETENTIONTIME: 27
IONMODE: Positive
Links: MassBank UF409404; CAS 61-68-7; KEGG C02168; PUBCHEM CID; INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N; CHEMSPIDER 3904;
Comment: PrecursorMz=242.1176, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
224.1066	999

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N2O2
RETENTIONTIME: 18.4
IONMODE: Positive
Links: MassBank UF409501; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
91.0542	999
106.0651	175
115.0544	13
117.0699	224
119.0855	146
123.0233	41
131.0853	10
134.0965	86
145.0653	10
162.0913	359

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H14N2O2
RETENTIONTIME: 18.4
IONMODE: Positive
Links: MassBank UF409502; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
91.0542	999
106.0651	111
115.0542	47
117.0699	287
119.0855	16
123.0233	9
131.0853	7
134.0964	81
162.0913	18

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H14N2O2
RETENTIONTIME: 18.4
IONMODE: Positive
Links: MassBank UF409503; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 8
91.0542	22
106.0651	59
119.0855	151
123.023	2
131.0857	6
134.0966	5
162.0913	999
174.0913	735

NAME: Primidone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 219.1128
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
INCHIKEY: InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H14N2O2
RETENTIONTIME: 18.4
IONMODE: Positive
Links: MassBank UF409504; CAS 125-33-7; KEGG C07371; PUBCHEM CID; INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N; CHEMSPIDER 4740;
Comment: PrecursorMz=219.1128, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
91.0542	21
106.0652	64
119.0855	147
131.0856	4
134.0966	4
145.0647	3
162.0914	999
174.0913	677

NAME: Enrofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
INCHI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
INCHIKEY: InChIKey=SPFYMRJSYKOXGV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C19H22FN3O3
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF409601; CAS 93106-60-6; KEGG D02473; PUBCHEM CID; INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N; CHEMSPIDER 64326;
Comment: PrecursorMz=360.1718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 21
70.065	13
72.0808	124
84.0809	73
86.0967	36
136.0558	26
176.0746	19
188.0997	25
188.1208	25
189.0456	16
189.082	30
203.0615	166
204.0693	226
217.0775	24
229.0771	24
231.0929	104
245.1084	999
286.0985	76
314.167	53
316.1821	172
342.1616	127
360.172	70

NAME: Enrofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
INCHI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
INCHIKEY: InChIKey=SPFYMRJSYKOXGV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C19H22FN3O3
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF409602; CAS 93106-60-6; KEGG D02473; PUBCHEM CID; INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N; CHEMSPIDER 64326;
Comment: PrecursorMz=360.1718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 15
70.065	82
72.0807	245
84.0808	206
86.0964	148
136.0555	156
176.0744	379
189.0459	526
189.0827	155
203.0614	999
204.0693	350
217.0773	103
229.0766	195
231.0931	91
245.1087	627
286.0996	109

NAME: Enrofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
INCHI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
INCHIKEY: InChIKey=SPFYMRJSYKOXGV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H22FN3O3
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF409603; CAS 93106-60-6; KEGG D02473; PUBCHEM CID; INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N; CHEMSPIDER 64326;
Comment: PrecursorMz=360.1718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
188.1	4
188.1203	2
245.1087	11
314.1664	4
316.1819	999
342.1612	120
360.1721	9

NAME: Enrofloxacin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1718
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
INCHI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
INCHIKEY: InChIKey=SPFYMRJSYKOXGV-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C19H22FN3O3
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF409604; CAS 93106-60-6; KEGG D02473; PUBCHEM CID; INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N; CHEMSPIDER 64326;
Comment: PrecursorMz=360.1718, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 5
245.1081	10
314.1677	3
316.1818	999
342.1613	126
360.1705	6

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 35
FORMULA: C41H76N2O15
RETENTIONTIME: 23.1
IONMODE: Positive
Links: MassBank UF409701; CAS 80214-83-1; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 4
165.0665	224
522.5946	999
676.0266	220
815.4019	258

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 55
FORMULA: C41H76N2O15
RETENTIONTIME: 23.1
IONMODE: Positive
Links: MassBank UF409702; CAS 80214-83-1; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
165.0651	272
522.5956	558
523.0663	999
523.3064	450
815.4029	247

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 50
FORMULA: C41H76N2O15
RETENTIONTIME: 23.1
IONMODE: Positive
Links: MassBank UF409703; CAS 80214-83-1; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
523.1667	296
675.2257	371
679.4422	999
815.4049	261

NAME: Roxithromycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 837.5318
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
INCHIKEY: InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N
COLLISIONENERGY: 80
FORMULA: C41H76N2O15
RETENTIONTIME: 23.1
IONMODE: Positive
Links: MassBank UF409704; CAS 80214-83-1; PUBCHEM CID; INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N; CHEMSPIDER 5291557;
Comment: PrecursorMz=837.5318, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
523.0691	904
523.1685	352
523.3033	309
675.2197	321
676.0268	267
679.4424	999

NAME: Pindolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
INCHI: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
INCHIKEY: InChIKey=JZQKKSLKJUAGIC-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C14H20N2O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank UF409801; CAS 13523-86-9; CHEBI 8214; KEGG C07445; PUBCHEM CID; INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N; CHEMSPIDER 4662;
Comment: PrecursorMz=249.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 29
72.0807	142
74.06	238
84.0807	4
86.0964	8
98.0964	158
100.112	28
106.0652	4
116.1069	999
117.0698	12
118.065	58
129.0694	3
130.0651	23
132.0443	26
132.0806	9
133.052	4
134.0599	261
143.0729	4
144.0807	254
145.0646	5
146.0599	270
154.0649	8
155.0607	2
157.0526	2
160.0756	30
170.0596	2
172.0756	373
174.0909	3
207.1128	4
249.1595	49

NAME: Pindolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
INCHI: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
INCHIKEY: InChIKey=JZQKKSLKJUAGIC-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C14H20N2O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank UF409802; CAS 13523-86-9; CHEBI 8214; KEGG C07445; PUBCHEM CID; INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N; CHEMSPIDER 4662;
Comment: PrecursorMz=249.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 29
72.0807	251
74.06	731
84.0807	22
91.0542	106
98.0963	131
100.112	177
104.0494	104
106.065	164
116.1069	666
117.0572	122
117.0698	273
118.065	668
129.0698	12
130.065	77
132.0443	108
132.0806	69
133.0521	79
134.0599	999
143.073	126
144.0555	331
144.0806	957
145.0644	26
146.0599	382
154.065	44
155.0603	102
157.0523	26
160.0755	35
170.0603	22
172.0756	155

NAME: Pindolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
INCHI: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
INCHIKEY: InChIKey=JZQKKSLKJUAGIC-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C14H20N2O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank UF409803; CAS 13523-86-9; CHEBI 8214; KEGG C07445; PUBCHEM CID; INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N; CHEMSPIDER 4662;
Comment: PrecursorMz=249.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 23
72.0809	2
74.06	9
86.0964	16
98.0964	40
114.0911	2
116.1069	999
118.0651	23
130.0651	7
132.1018	12
134.06	16
144.0808	19
146.0599	209
160.0755	3
164.0711	3
172.0756	553
174.092	2
176.107	3
189.1027	1
190.0861	6
207.1127	28
214.1224	2
231.1492	19
249.1595	372

NAME: Pindolol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 249.1598
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
INCHI: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
INCHIKEY: InChIKey=JZQKKSLKJUAGIC-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C14H20N2O2
RETENTIONTIME: 14
IONMODE: Positive
Links: MassBank UF409804; CAS 13523-86-9; CHEBI 8214; KEGG C07445; PUBCHEM CID; INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N; CHEMSPIDER 4662;
Comment: PrecursorMz=249.1598, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 23
72.0808	1
74.06	7
86.0964	15
98.0964	38
114.091	2
116.1069	999
117.0697	1
118.065	22
130.065	9
132.1019	10
134.0599	16
144.0807	23
146.0599	220
160.0755	3
164.0709	2
172.0756	564
174.091	3
176.1067	3
189.1029	2
190.0859	6
207.1126	29
214.1228	2
231.149	18

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H14N4O2S
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank UF409901; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 22
80.0495	8
81.0448	18
92.0495	618
93.0573	21
94.0653	5
95.0604	66
105.0448	3
107.0603	2
108.0444	791
110.0601	24
120.0556	14
122.0713	71
123.0792	33
124.0868	999
125.0709	7
149.0233	68
156.0113	362
186.0331	347
196.0864	2
204.0437	195
213.1134	151
279.091	12

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H14N4O2S
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank UF409902; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 21
80.0495	67
81.0448	28
92.0495	954
93.0573	33
94.0649	4
95.0604	116
105.0447	6
107.0604	58
108.0444	865
110.0601	69
120.0557	10
122.0713	39
123.0792	29
124.0869	999
125.0709	61
149.0234	37
156.0114	18
186.0332	22
196.087	28
204.0437	14
213.1134	61

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H14N4O2S
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank UF409903; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 16
92.0495	15
95.0605	1
108.0444	12
122.0714	5
124.0869	114
149.0233	29
156.0114	109
174.0216	2
186.0331	999
203.0593	11
204.0437	139
205.0861	9
213.1135	15
218.0592	4
261.0805	9
279.0908	234

NAME: Sulfamethazine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.091
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
INCHI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H14N4O2S
RETENTIONTIME: 15.7
IONMODE: Positive
Links: MassBank UF409904; CAS 57-68-1; KEGG D02436; PUBCHEM CID; INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N; CHEMSPIDER 5136;
Comment: PrecursorMz=279.091, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 16
92.0495	16
95.0605	1
108.0444	15
122.0714	5
124.0869	113
149.0233	30
156.0114	109
174.0218	1
186.0331	999
203.0592	12
204.0437	143
205.0859	7
213.1135	16
218.0594	4
261.0805	10
279.0906	1

NAME: Ketoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 531.156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
INCHI: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
INCHIKEY: InChIKey=XMAYWYJOQHXEEK-OZXSUGGESA-N
COLLISIONENERGY: 35
FORMULA: C26H28Cl2N4O4
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410001; CAS 65277-42-1; PUBCHEM CID; INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N; CHEMSPIDER 401695;
Comment: PrecursorMz=531.156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 56
70.0651	30
71.0604	60
81.0448	168
82.0525	999
83.0604	20
86.0601	66
109.0396	8
112.0757	410
118.0647	18
120.0444	41
120.0809	24
122.0601	93
130.0653	16
132.0808	24
134.0601	62
135.0678	253
136.0757	129
144.0808	70
145.0885	34
146.0597	28
146.0965	90
148.0757	367
150.0234	12
158.0964	47
158.9763	161
160.0756	36
162.0913	31
163.0309	23
167.026	52
167.0815	286
169.9684	105
170.9759	11
172.0757	44
172.9555	132
174.0913	285
177.1022	535
178.11	65
184.9918	109
185.9633	234
186.9712	15
203.037	73
209.0364	19
216.1017	47
216.1252	9
217.1336	136
219.1127	243
220.1206	74
234.1124	18
235.1442	41
238.0058	99
244.0053	167
247.0634	43
255.0086	374
267.0084	176
281.0242	31
378.0664	59

NAME: Ketoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 531.156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
INCHI: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
INCHIKEY: InChIKey=XMAYWYJOQHXEEK-OZXSUGGESA-N
COLLISIONENERGY: 55
FORMULA: C26H28Cl2N4O4
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410002; CAS 65277-42-1; PUBCHEM CID; INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N; CHEMSPIDER 401695;
Comment: PrecursorMz=531.156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 46
70.065	115
71.0604	40
81.0447	418
82.0525	999
83.0602	20
86.06	48
109.0397	28
112.0757	292
118.0652	72
120.0444	314
120.0808	91
122.06	263
127.0502	183
130.0651	81
132.0808	45
134.06	201
135.0679	84
136.0757	145
144.0809	63
145.0891	20
146.0602	57
146.0965	90
148.0757	235
150.0232	70
157.9684	96
158.0965	50
158.9763	506
160.0756	47
162.0914	18
167.026	26
167.0815	188
169.9684	263
170.9763	66
172.0752	20
172.9555	229
174.0913	135
177.1021	91
184.9921	48
185.9633	119
186.9713	14
192.1017	27
203.0373	53
244.0043	9
255.0088	102
267.0085	57
522.9485	151

NAME: Ketoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 531.156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
INCHI: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
INCHIKEY: InChIKey=XMAYWYJOQHXEEK-OZXSUGGESA-N
COLLISIONENERGY: 50
FORMULA: C26H28Cl2N4O4
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410003; CAS 65277-42-1; PUBCHEM CID; INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N; CHEMSPIDER 401695;
Comment: PrecursorMz=531.156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 34
158.9765	3
172.0756	1
172.9556	1
174.0915	7
177.102	2
185.9634	12
186.9704	1
192.1018	1
200.1076	2
203.0368	1
216.102	14
217.1336	20
219.1128	11
220.1207	9
234.1126	10
235.1442	12
238.0061	3
244.0054	45
255.0088	57
267.0089	8
268.0162	1
277.1549	3
281.0243	4
282.0325	5
378.0664	1
420.0777	8
421.1089	12
446.1043	36
471.1383	1
487.1309	7
489.1466	999
490.1503	6
513.1472	5
522.948	6

NAME: Ketoconazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 531.156
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
INCHI: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
INCHIKEY: InChIKey=XMAYWYJOQHXEEK-OZXSUGGESA-N
COLLISIONENERGY: 80
FORMULA: C26H28Cl2N4O4
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410004; CAS 65277-42-1; PUBCHEM CID; INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N; CHEMSPIDER 401695;
Comment: PrecursorMz=531.156, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 35
157.9683	1
158.9765	3
163.0309	1
172.0757	1
172.9557	2
174.0914	8
177.1024	2
178.1103	1
185.9633	12
192.102	1
200.1074	1
203.0374	1
209.0363	2
216.1019	14
216.1259	1
217.1335	22
219.1128	11
220.1207	9
234.1124	10
235.1441	14
238.0062	4
244.0053	47
247.0632	3
255.0087	59
268.0161	1
277.1549	3
281.0252	3
282.0321	4
420.0768	9
421.1089	14
446.1041	39
487.1318	8
489.1463	999
490.1491	7
513.1479	5

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C17H18F3NO
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410101; CAS 52341-67-0; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
91.0542	607
117.07	175
153.0511	170
173.0576	303
175.0366	381
181.0457	136
201.0522	432
231.0614	965
251.0681	838
259.093	999

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C17H18F3NO
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410102; CAS 52341-67-0; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 8
91.0542	999
117.0699	257
153.051	428
173.0568	175
175.0363	368
181.0457	166
231.0616	481
251.0684	284

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C17H18F3NO
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410103; CAS 52341-67-0; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
148.112	731
201.0514	15
251.0675	56
259.0927	999
260.096	21
290.1349	813

NAME: Fluoxetine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 310.1413
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
INCHI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
INCHIKEY: InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C17H18F3NO
RETENTIONTIME: 21.8
IONMODE: Positive
Links: MassBank UF410104; CAS 52341-67-0; KEGG D00326; PUBCHEM CID; INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N; CHEMSPIDER 3269;
Comment: PrecursorMz=310.1413, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
148.112	523
201.0528	18
251.0675	40
259.0928	999
260.0961	23
290.135	690

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H22N2O
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank UF410201; CAS 137-58-6; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 5
86.0963	999
133.0075	18
134.0962	1
151.018	1
235.1804	5

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H22N2O
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank UF410202; CAS 137-58-6; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
86.0963	999
133.0076	2
134.0963	1

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H22N2O
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank UF410203; CAS 137-58-6; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
58.0651	4
86.0964	999
133.0076	11
151.0185	2
179.0129	5
179.1067	4
235.1804	630

NAME: Lidocaine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 235.1805
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
INCHI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
INCHIKEY: InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H22N2O
RETENTIONTIME: 14.5
IONMODE: Positive
Links: MassBank UF410204; CAS 137-58-6; KEGG C07073; PUBCHEM CID; INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N; CHEMSPIDER 3548;
Comment: PrecursorMz=235.1805, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
58.0651	2
86.0963	999
133.0074	9
151.0183	1
179.0129	5
179.1066	5

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 35
FORMULA: C16H25NO2
RETENTIONTIME: 16.7
IONMODE: Positive
Links: MassBank UF410301; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 4
121.0648	980
159.0807	999
187.1111	395
188.1276	431

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 55
FORMULA: C16H25NO2
RETENTIONTIME: 16.7
IONMODE: Positive
Links: MassBank UF410302; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 2
121.0647	999
159.0803	235

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 50
FORMULA: C16H25NO2
RETENTIONTIME: 16.7
IONMODE: Positive
Links: MassBank UF410303; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
187.1113	51
188.1288	12
246.1851	999

NAME: Tramadol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 264.1958
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
INCHI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
INCHIKEY: InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N
COLLISIONENERGY: 80
FORMULA: C16H25NO2
RETENTIONTIME: 16.7
IONMODE: Positive
Links: MassBank UF410304; CAS 27203-92-5; KEGG C07153; PUBCHEM CID; INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N; CHEMSPIDER 31105;
Comment: PrecursorMz=264.1958, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 2
187.1116	61
246.1851	999

NAME: Dimethylaminophenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H17N3O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank UF410401; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 17
70.0651	272
72.0807	287
82.0652	40
84.0808	68
87.0915	16
97.076	999
98.0838	565
99.0916	79
106.0651	132
111.0916	527
113.1073	600
118.0651	86
132.0443	31
146.0594	22
149.1071	38
159.0916	92
177.1025	45

NAME: Dimethylaminophenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C13H17N3O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank UF410402; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 13
70.0651	185
72.0807	162
82.0651	33
84.0807	29
97.076	999
98.0838	129
106.0651	139
111.0917	147
113.1074	34
118.0652	48
132.0443	15
146.0595	8
159.0915	26

NAME: Dimethylaminophenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H17N3O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank UF410403; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 25
70.0651	63
72.0808	34
82.0653	7
84.0809	19
87.0917	20
97.076	123
98.0839	148
99.0917	33
106.0652	6
111.0917	605
113.1073	999
118.0652	14
139.0866	127
146.06	67
147.0914	22
149.1073	112
159.0917	166
175.0866	80
177.1023	25
187.0865	625
188.0945	115
189.102	14
201.1018	9
204.1497	51
217.1209	28

NAME: Dimethylaminophenazone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1444
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
INCHIKEY: InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C13H17N3O
RETENTIONTIME: 7.8
IONMODE: Positive
Links: MassBank UF410404; CAS 58-15-1; CHEBI 160246; KEGG C07539; PUBCHEM CID; INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N; CHEMSPIDER 5787;
Comment: PrecursorMz=232.1444, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 25
70.0651	76
72.0808	30
82.0652	6
84.0807	17
87.0916	27
97.076	134
98.0838	154
99.0917	32
106.0653	8
111.0916	611
113.1073	999
118.0653	24
139.0866	112
146.06	70
147.0918	25
149.1073	123
159.0917	189
175.0866	74
177.1025	25
187.0865	615
188.0944	123
189.1021	13
201.1018	13
204.1494	46
217.121	34

NAME: Lincomycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 407.221
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=OJMMVQQUTAEWLP-KIDUDLJLSA-N
COLLISIONENERGY: 35
FORMULA: C18H34N2O6S
RETENTIONTIME: 13.9
IONMODE: Positive
Links: MassBank UF410501; CAS 154-21-2; CHEBI 6472; KEGG C06812; PUBCHEM CID; INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N; CHEMSPIDER 2272112;
Comment: PrecursorMz=407.221, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 1
126.1276	999

NAME: Lincomycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 407.221
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=OJMMVQQUTAEWLP-KIDUDLJLSA-N
COLLISIONENERGY: 55
FORMULA: C18H34N2O6S
RETENTIONTIME: 13.9
IONMODE: Positive
Links: MassBank UF410502; CAS 154-21-2; CHEBI 6472; KEGG C06812; PUBCHEM CID; INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N; CHEMSPIDER 2272112;
Comment: PrecursorMz=407.221, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
126.1276	999

NAME: Lincomycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 407.221
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=OJMMVQQUTAEWLP-KIDUDLJLSA-N
COLLISIONENERGY: 50
FORMULA: C18H34N2O6S
RETENTIONTIME: 13.9
IONMODE: Positive
Links: MassBank UF410503; CAS 154-21-2; CHEBI 6472; KEGG C06812; PUBCHEM CID; INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N; CHEMSPIDER 2272112;
Comment: PrecursorMz=407.221, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 11
126.1276	301
172.1332	23
216.0872	5
234.0973	4
287.1956	4
299.1965	41
317.2072	36
341.207	30
359.2175	999
371.2004	16
389.2106	434

NAME: Lincomycin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 407.221
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
INCHIKEY: InChIKey=OJMMVQQUTAEWLP-KIDUDLJLSA-N
COLLISIONENERGY: 80
FORMULA: C18H34N2O6S
RETENTIONTIME: 13.9
IONMODE: Positive
Links: MassBank UF410504; CAS 154-21-2; CHEBI 6472; KEGG C06812; PUBCHEM CID; INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N; CHEMSPIDER 2272112;
Comment: PrecursorMz=407.221, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 11
126.1276	336
172.1331	22
216.0864	4
234.0965	8
287.196	4
299.1965	47
317.2071	36
341.2071	32
359.2174	999
371.1998	17
389.2106	424

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C14H18N4O3
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410601; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 41
81.0448	27
110.0587	115
111.0666	24
123.0666	501
124.0743	25
151.039	10
174.0663	6
175.098	3
181.086	30
187.0978	22
188.1053	7
191.0934	6
199.0987	3
200.1059	16
201.0784	23
201.1136	59
202.1216	46
213.1131	3
215.0928	14
216.1007	15
217.1085	15
219.0768	4
227.092	3
229.1084	147
230.1162	909
232.0959	25
233.1033	128
243.0875	6
244.0719	10
245.1034	195
246.1112	87
247.1191	123
257.1033	291
258.1113	62
259.0826	15
259.1188	20
260.1277	5
261.0983	999
275.1138	699
276.1218	24
291.1452	281

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C14H18N4O3
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410602; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 38
81.0448	247
110.0587	476
111.0666	129
123.0441	134
123.0666	999
124.0744	86
148.0518	18
151.039	78
174.0663	138
175.0979	26
181.0857	17
187.0978	186
188.1057	14
188.1191	7
191.0927	66
199.0979	76
200.1057	27
201.1135	303
202.1217	16
213.1141	6
215.093	69
216.1006	39
217.1086	37
219.0771	10
227.0927	13
229.1084	490
230.1163	92
233.1033	463
243.0878	22
244.0719	10
244.0946	6
245.1033	370
247.1188	38
257.1033	459
259.0826	120
259.1191	13
261.0983	367
275.1139	250

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H18N4O3
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410603; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 23
123.0666	226
148.0521	1
181.0861	38
188.1054	1
188.1185	1
201.0789	2
202.1213	1
229.1084	4
230.1164	426
232.0977	3
244.0725	1
244.0956	2
245.1037	4
246.1105	4
247.1192	17
257.1032	2
258.1113	142
259.1195	5
260.1271	11
261.0983	169
275.1141	87
276.1219	75
291.1452	999

NAME: Trimethoprim; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 291.1452
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
INCHI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C14H18N4O3
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410604; CAS 738-70-5; CHEBI 45924; KEGG C01965; PUBCHEM CID; INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N; CHEMSPIDER 5376;
Comment: PrecursorMz=291.1452, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 21
110.0585	1
123.0666	510
181.0859	89
201.0785	4
201.1138	1
202.1213	3
229.1085	11
230.1162	999
232.0968	9
244.0719	2
244.0959	5
245.1036	12
246.1113	11
247.1191	38
257.1034	3
258.1112	348
259.1191	11
260.1269	25
261.0983	401
275.1138	206
276.1216	178

NAME: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 217.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=QFYZFYDOEJZMDX-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H12N2O2
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410701; CAS 950-81-2; PUBCHEM CID; INCHIKEY QFYZFYDOEJZMDX-UHFFFAOYSA-N; CHEMSPIDER 63552;
Comment: PrecursorMz=217.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 67
77.0386	6
79.0542	2
83.0492	56
86.06	10
91.0541	3
92.0495	6
93.0337	1
95.0604	1
96.0443	3
96.0682	7
98.0601	34
103.0542	1
104.0495	13
105.0335	7
105.0447	2
106.0651	119
107.0604	13
111.044	151
117.0571	3
117.0699	3
118.0652	16
119.0853	4
120.0445	3
120.0808	7
130.0651	21
131.0599	1
131.0729	15
132.0681	9
132.0807	6
133.052	1
133.0763	2
139.0504	3
142.065	7
144.0808	18
145.065	6
145.0762	3
145.0885	2
146.0598	1
146.0837	10
146.0964	5
147.0917	61
148.0755	2
149.0711	8
156.0679	1
157.0525	3
158.06	7
159.056	2
159.0916	28
160.0761	1
160.0994	9
161.1073	8
171.0552	1
171.0919	2
172.0628	6
172.0755	5
173.071	2
174.0787	18
185.0709	4
186.055	7
187.0865	13
188.0948	5
189.1022	61
199.0865	14
200.058	19
202.0737	16
215.0814	270
217.0969	999

NAME: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 217.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=QFYZFYDOEJZMDX-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H12N2O2
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410702; CAS 950-81-2; PUBCHEM CID; INCHIKEY QFYZFYDOEJZMDX-UHFFFAOYSA-N; CHEMSPIDER 63552;
Comment: PrecursorMz=217.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 69
77.0386	188
79.0542	24
83.0491	195
86.0601	48
91.0542	58
92.0495	89
93.0336	6
95.0603	14
96.0444	20
96.0681	23
98.06	172
103.0542	31
104.0495	107
105.0335	30
105.0447	69
106.065	999
107.0603	32
111.044	164
115.0542	25
117.0571	33
117.0698	56
118.0651	99
119.0852	11
120.0443	24
120.0807	33
130.065	155
131.0601	29
131.0728	63
132.0681	63
132.0805	22
133.0522	15
133.0759	11
139.0505	10
142.065	32
144.0807	74
145.0645	14
145.076	62
145.0884	17
146.0603	10
146.0838	43
146.0967	5
147.0916	121
149.0709	22
156.0682	11
157.0519	18
158.0475	5
158.06	22
159.0552	23
159.0915	86
160.0754	11
160.0994	15
161.1075	7
169.0756	5
171.0551	17
171.0919	7
172.0632	35
172.0756	15
173.0709	25
174.0786	54
185.0708	72
186.055	8
187.0864	25
189.1021	22
199.0867	33
200.058	134
202.0736	23
213.0655	4
215.0814	168
217.097	126

NAME: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 217.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=QFYZFYDOEJZMDX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H12N2O2
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410703; CAS 950-81-2; PUBCHEM CID; INCHIKEY QFYZFYDOEJZMDX-UHFFFAOYSA-N; CHEMSPIDER 63552;
Comment: PrecursorMz=217.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 44
77.0383	1
83.0492	3
106.0651	114
107.0604	7
111.0441	42
118.065	3
119.0857	3
120.0811	1
130.0651	15
131.073	4
132.0682	12
132.0802	1
135.0554	3
142.0649	1
144.0808	9
145.0759	2
145.0887	2
146.0839	3
146.0966	3
147.0916	103
149.0708	3
155.0702	1
158.0605	3
159.0554	2
159.0917	10
160.0757	1
161.1074	2
169.0761	1
171.0917	1
172.0633	8
172.0754	2
173.0709	2
174.0788	3
185.0707	1
186.0551	3
187.0866	23
189.1022	48
197.0712	1
199.0869	4
200.0581	21
202.0737	1
213.0658	1
215.0817	10
217.0969	999

NAME: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 217.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1
INCHI: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=QFYZFYDOEJZMDX-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H12N2O2
RETENTIONTIME: 14.9
IONMODE: Positive
Links: MassBank UF410704; CAS 950-81-2; PUBCHEM CID; INCHIKEY QFYZFYDOEJZMDX-UHFFFAOYSA-N; CHEMSPIDER 63552;
Comment: PrecursorMz=217.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 56
77.0385	5
79.0542	4
83.0491	47
91.0543	11
98.0601	7
104.0498	5
106.065	999
107.0603	66
111.044	414
115.0545	4
118.0651	25
119.0855	30
120.0807	12
130.0651	133
131.0599	4
131.0729	57
132.0681	98
132.0808	16
133.076	9
135.0553	24
142.065	21
144.0808	84
145.076	18
145.0886	23
146.0595	3
146.0837	36
146.0964	38
147.0915	944
148.0751	6
149.0709	30
155.0702	5
158.0477	4
158.0599	28
159.0551	24
159.0916	110
160.0759	11
160.0992	12
161.1073	26
168.0446	10
169.0763	16
171.0551	11
171.0919	11
172.063	75
172.0756	34
173.0708	28
174.0788	33
185.0708	20
186.0549	37
187.0865	219
188.0944	8
189.102	452
197.0711	12
199.0865	42
200.0579	208
202.0734	13
213.0658	19

NAME: Crotamiton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(C(=O)\C=C\C)C1=CC=CC=C1C
INCHI: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
INCHIKEY: InChIKey=DNTGGZPQPQTDQF-XBXARRHUSA-N
COLLISIONENERGY: 35
FORMULA: C13H17NO
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF410801; CAS 483-63-6; KEGG D01381; PUBCHEM CID; INCHIKEY DNTGGZPQPQTDQF-XBXARRHUSA-N; CHEMSPIDER 599515;
Comment: PrecursorMz=204.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 31
91.0543	42
96.0808	93
105.0698	17
106.0651	69
107.073	36
108.0808	155
116.0495	12
119.0604	8
120.0807	3
121.0886	38
132.0439	4
132.0807	4
134.06	517
134.0964	94
136.112	999
143.0724	4
144.0807	11
146.0967	5
148.112	6
157.0885	4
158.0964	114
160.0758	10
161.0834	13
162.0914	88
171.1041	12
174.0912	7
175.0987	5
176.107	38
176.1436	14
186.1277	29
204.1383	940

NAME: Crotamiton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(C(=O)\C=C\C)C1=CC=CC=C1C
INCHI: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
INCHIKEY: InChIKey=DNTGGZPQPQTDQF-XBXARRHUSA-N
COLLISIONENERGY: 55
FORMULA: C13H17NO
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF410802; CAS 483-63-6; KEGG D01381; PUBCHEM CID; INCHIKEY DNTGGZPQPQTDQF-XBXARRHUSA-N; CHEMSPIDER 599515;
Comment: PrecursorMz=204.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 29
91.0543	505
96.081	17
105.0698	26
106.0651	703
107.0729	323
108.0807	545
116.0495	52
117.0573	28
118.065	22
119.0605	61
120.0808	33
121.0886	516
132.0445	29
132.0808	28
134.06	466
134.0964	291
136.112	999
143.073	56
144.0806	25
146.0963	15
148.1117	9
157.089	12
158.0964	138
160.0758	38
161.0839	20
162.0916	10
171.104	26
174.0917	17
204.1387	34

NAME: Crotamiton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(C(=O)\C=C\C)C1=CC=CC=C1C
INCHI: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
INCHIKEY: InChIKey=DNTGGZPQPQTDQF-XBXARRHUSA-N
COLLISIONENERGY: 50
FORMULA: C13H17NO
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF410803; CAS 483-63-6; KEGG D01381; PUBCHEM CID; INCHIKEY DNTGGZPQPQTDQF-XBXARRHUSA-N; CHEMSPIDER 599515;
Comment: PrecursorMz=204.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 27
68.0495	21
69.0335	78
91.0543	3
96.0808	58
97.0648	2
105.0699	7
106.0652	12
107.0729	4
108.0809	16
116.0498	1
118.0648	1
132.0809	1
133.1015	1
134.0601	252
134.0965	36
136.1121	425
146.0964	1
148.1124	4
158.0965	10
160.1122	1
161.0831	1
162.0914	203
176.1071	16
176.1435	8
186.1278	22
189.1151	2
204.1383	999

NAME: Crotamiton; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 204.1383
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCN(C(=O)\C=C\C)C1=CC=CC=C1C
INCHI: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
INCHIKEY: InChIKey=DNTGGZPQPQTDQF-XBXARRHUSA-N
COLLISIONENERGY: 80
FORMULA: C13H17NO
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF410804; CAS 483-63-6; KEGG D01381; PUBCHEM CID; INCHIKEY DNTGGZPQPQTDQF-XBXARRHUSA-N; CHEMSPIDER 599515;
Comment: PrecursorMz=204.1383, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 28
68.0495	51
69.0335	187
91.0543	8
96.0808	127
97.0648	8
105.0699	15
106.0652	36
107.0729	10
108.0809	46
117.0572	2
118.0654	3
120.0805	2
132.0809	2
133.1014	3
134.0601	587
134.0965	88
136.1121	999
146.0963	6
148.1122	9
158.0966	28
160.112	4
161.0836	4
162.0914	488
175.0989	3
176.107	46
176.1434	23
186.1278	64
189.1149	7

NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1C(O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
INCHIKEY: InChIKey=PRGQOPPDPVELEG-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C15H14N2O3
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF410901; CAS 35079-97-1; KEGG C07495; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N; CHEMSPIDER 75667;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
180.0806	999
182.0964	317
210.0913	244

NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1C(O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
INCHIKEY: InChIKey=PRGQOPPDPVELEG-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C15H14N2O3
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF410902; CAS 35079-97-1; KEGG C07495; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N; CHEMSPIDER 75667;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
180.0806	999
182.0963	107
210.0909	14

NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1C(O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
INCHIKEY: InChIKey=PRGQOPPDPVELEG-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H14N2O3
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF410903; CAS 35079-97-1; KEGG C07495; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N; CHEMSPIDER 75667;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
180.08	5
210.0913	12
236.0704	47
253.0969	999

NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1077
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1C(O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
INCHI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
INCHIKEY: InChIKey=PRGQOPPDPVELEG-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C15H14N2O3
RETENTIONTIME: 19.6
IONMODE: Positive
Links: MassBank UF410904; CAS 35079-97-1; KEGG C07495; PUBCHEM CID; INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N; CHEMSPIDER 75667;
Comment: PrecursorMz=271.1077, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
180.0799	4
210.0916	10
236.0705	66
253.0969	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C21H25ClN2O3
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF411001; CAS 83881-51-0; CHEBI 3561; HMDB HMDB05032; KEGG D07662; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
84.0684	1
165.0697	144
166.0776	510
183.0808	4
187.1073	2
193.076	62
199.0308	5
201.0463	999

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C21H25ClN2O3
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF411002; CAS 83881-51-0; CHEBI 3561; HMDB HMDB05032; KEGG D07662; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 7
84.0684	2
165.0698	693
166.0776	999
183.0809	1
193.0761	35
199.031	25
201.0465	100

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H25ClN2O3
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF411003; CAS 83881-51-0; CHEBI 3561; HMDB HMDB05032; KEGG D07662; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
165.0699	24
166.0777	53
171.1128	1
187.1077	49
193.0759	5
201.0464	999
353.1855	3

NAME: Cetirizine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 389.1626
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIKEY: InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C21H25ClN2O3
RETENTIONTIME: 23
IONMODE: Positive
Links: MassBank UF411004; CAS 83881-51-0; CHEBI 3561; HMDB HMDB05032; KEGG D07662; PUBCHEM CID; INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N; CHEMSPIDER 2577;
Comment: PrecursorMz=389.1626, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
165.0699	28
166.0777	63
171.113	1
183.0807	1
187.1077	49
193.0761	6
201.0463	999
353.1853	2

NAME: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
INCHI: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
INCHIKEY: InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C15H12N2O2
RETENTIONTIME: 19.7
IONMODE: Positive
Links: MassBank UF411101; CAS 68011-66-5; KEGG C16601; PUBCHEM CID; INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N; CHEMSPIDER 114505;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 11
165.07	5
167.0732	12
179.073	3
180.0807	999
181.0886	48
182.0963	348
192.0808	8
193.0882	4
208.0758	15
210.0913	355
236.0709	11

NAME: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
INCHI: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
INCHIKEY: InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C15H12N2O2
RETENTIONTIME: 19.7
IONMODE: Positive
Links: MassBank UF411102; CAS 68011-66-5; KEGG C16601; PUBCHEM CID; INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N; CHEMSPIDER 114505;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
165.07	17
167.0729	109
179.0731	12
180.0807	999
181.0886	12
182.0963	133
192.0808	3
193.0886	14
208.0762	3
210.0914	13

NAME: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
INCHI: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
INCHIKEY: InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H12N2O2
RETENTIONTIME: 19.7
IONMODE: Positive
Links: MassBank UF411103; CAS 68011-66-5; KEGG C16601; PUBCHEM CID; INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N; CHEMSPIDER 114505;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
179.0727	1
180.0805	25
182.0965	4
208.0759	8
210.0913	506
235.0864	2
236.0705	999

NAME: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 253.0972
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
INCHI: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
INCHIKEY: InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C15H12N2O2
RETENTIONTIME: 19.7
IONMODE: Positive
Links: MassBank UF411104; CAS 68011-66-5; KEGG C16601; PUBCHEM CID; INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N; CHEMSPIDER 114505;
Comment: PrecursorMz=253.0972, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
180.0806	24
182.0964	4
208.0759	6
210.0913	496
235.0863	2
236.0705	999

NAME: N-Formyl-4-aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: [H]C(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3O2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank UF411301; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 12
77.0386	92
83.0604	721
94.0651	154
104.0494	999
105.0446	40
139.0502	20
145.0758	30
146.0598	46
159.0917	90
187.0865	45
204.113	96
214.0972	120

NAME: N-Formyl-4-aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: [H]C(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H13N3O2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank UF411302; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
77.0386	729
83.0604	969
94.0651	341
104.0494	999
105.0447	373

NAME: N-Formyl-4-aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: [H]C(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H13N3O2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank UF411303; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
159.0917	60
173.0707	26
187.0865	80
189.0892	9
204.113	909
214.0973	999

NAME: N-Formyl-4-aminoantipyrine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 232.1081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: [H]C(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1
INCHI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
INCHIKEY: InChIKey=WSJBSKRPKADYRQ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H13N3O2
RETENTIONTIME: 14.6
IONMODE: Positive
Links: MassBank UF411304; CAS 1672-58-8; PUBCHEM CID; INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N; CHEMSPIDER 65525;
Comment: PrecursorMz=232.1081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 12
83.0603	7
94.0649	2
104.0492	3
139.0502	23
145.0762	4
146.0595	2
159.0916	58
173.0709	25
187.0865	86
189.0895	8
204.113	881
214.0972	999

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C9H17NO2
RETENTIONTIME: 11.9
IONMODE: Positive
Links: MassBank UF411401; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 14
81.07	8
91.0543	73
93.0699	64
95.0855	198
109.1012	136
110.0964	17
112.112	10
119.0855	268
126.1277	22
136.1121	28
137.0961	460
154.1226	999
155.1066	32
172.1331	189

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C9H17NO2
RETENTIONTIME: 11.9
IONMODE: Positive
Links: MassBank UF411402; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 12
81.0699	55
91.0543	379
93.0699	263
95.0855	999
109.1012	349
110.0964	81
112.1121	33
119.0855	382
126.1276	44
136.112	95
137.0961	325
154.1226	308

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H17NO2
RETENTIONTIME: 11.9
IONMODE: Positive
Links: MassBank UF411403; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
95.0855	6
119.0856	5
137.0961	39
154.1225	999
155.1065	57
172.1334	2

NAME: Gabapentin; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 172.1332
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: NCC1(CC(O)=O)CCCCC1
INCHI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
INCHIKEY: InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C9H17NO2
RETENTIONTIME: 11.9
IONMODE: Positive
Links: MassBank UF411404; CAS 60142-96-3; HMDB HMDB05015; KEGG D00332; PUBCHEM CID; INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N; CHEMSPIDER 3328;
Comment: PrecursorMz=172.1332, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 7
93.07	1
95.0856	6
109.1012	1
119.0856	5
137.0962	38
154.1226	999
155.1066	59

NAME: Finasteride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 373.285
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
INCHI: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
INCHIKEY: InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N
COLLISIONENERGY: 35
FORMULA: C23H36N2O2
RETENTIONTIME: 25
IONMODE: Positive
Links: MassBank UF411501; CAS 98319-26-7; KEGG D00321; PUBCHEM CID; INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N; CHEMSPIDER 51714;
Comment: PrecursorMz=373.285, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 119
70.0649	1
72.0444	9
77.0387	1
79.0543	13
81.0699	31
83.0857	2
86.0601	9
91.0543	10
93.07	29
95.0855	91
96.0445	9
98.0601	25
105.07	16
107.0856	30
108.0811	1
109.0648	2
109.1013	14
110.0601	11
112.0758	1
117.0699	2
119.0856	17
121.0649	2
121.1012	32
122.0601	8
124.0758	9
126.0914	8
129.0699	1
131.0856	10
133.1012	30
135.1169	21
136.0757	4
138.0915	10
141.0704	1
143.0856	9
145.1012	23
147.0805	4
147.1168	30
148.1203	2
149.096	3
149.1325	11
150.0913	3
152.107	4
155.0856	3
157.1012	6
159.0805	2
159.1169	12
161.0962	11
161.1327	12
163.1119	3
164.107	6
166.1228	3
169.1013	1
171.1172	6
173.0966	2
173.1326	23
175.1118	6
175.1482	82
176.107	5
177.1639	12
178.1226	6
180.1381	4
181.1012	3
183.1172	6
185.1325	25
187.1482	32
189.1638	49
190.1673	6
192.1387	3
195.1169	7
197.1324	7
199.1117	3
199.1484	5
201.1274	6
201.1637	5
203.1432	11
203.1796	3
204.1748	1
209.1325	2
211.1479	6
213.1274	2
213.1639	15
215.143	18
215.1796	8
220.1696	34
222.1852	2
227.143	1
227.1795	15
229.159	1
229.1952	6
232.1698	16
234.1843	1
237.1639	23
239.1795	10
241.1591	2
246.186	2
247.1471	1
249.1962	29
254.1905	11
255.1745	37
256.2063	6
257.1904	5
258.1855	3
265.1592	4
272.2008	21
274.2166	20
276.2313	2
282.1852	7
283.169	7
288.2327	4
299.2124	6
300.196	5
305.2588	838
306.2622	170
317.2227	23
331.2744	12
355.2744	26
356.2775	6
357.2539	11
373.2851	999

NAME: Finasteride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 373.285
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
INCHI: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
INCHIKEY: InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N
COLLISIONENERGY: 55
FORMULA: C23H36N2O2
RETENTIONTIME: 25
IONMODE: Positive
Links: MassBank UF411502; CAS 98319-26-7; KEGG D00321; PUBCHEM CID; INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N; CHEMSPIDER 51714;
Comment: PrecursorMz=373.285, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 79
70.0651	36
72.0443	94
77.0386	35
79.0542	255
81.0699	376
83.0854	19
86.0601	69
91.0542	263
93.0698	448
95.0855	999
96.0443	120
98.06	116
105.0698	365
107.0855	346
108.081	31
109.0648	21
109.1012	127
110.06	131
112.0757	13
117.0699	76
119.0855	376
120.0806	14
121.0648	49
121.1012	159
122.06	112
124.0756	94
126.0913	34
128.0621	17
129.0699	51
131.0855	228
133.1011	296
135.1168	72
136.0754	36
138.0911	54
143.0854	125
145.1011	264
147.0802	25
147.1168	277
148.1208	12
149.1327	31
150.0909	23
155.0853	56
157.1013	80
159.1168	124
161.0961	53
161.1324	85
164.1069	12
169.1011	33
171.1166	61
173.0958	29
173.1324	139
175.1117	27
175.148	124
181.1016	30
183.1168	32
185.1323	120
187.148	221
189.1637	56
195.1173	43
197.1325	57
199.1119	12
199.1481	17
201.1638	15
204.1747	17
209.1327	12
211.1473	19
213.1273	11
213.1642	37
215.1428	59
220.1698	28
232.1695	19
237.1642	12
249.1958	42
254.19	18
299.212	76
305.2586	252
355.2749	36
357.2539	91
373.2851	26

NAME: Finasteride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 373.285
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
INCHI: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
INCHIKEY: InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N
COLLISIONENERGY: 50
FORMULA: C23H36N2O2
RETENTIONTIME: 25
IONMODE: Positive
Links: MassBank UF411503; CAS 98319-26-7; KEGG D00321; PUBCHEM CID; INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N; CHEMSPIDER 51714;
Comment: PrecursorMz=373.285, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 81
119.0855	3
120.0811	1
121.1012	6
128.0623	1
129.0699	1
131.0857	4
133.1011	6
135.117	4
141.0695	1
143.0857	2
145.1011	5
147.0804	1
147.1169	7
149.0954	1
149.1324	1
155.0856	3
157.1011	4
159.0804	1
159.1169	4
161.0963	4
161.1323	3
163.1123	2
164.1068	1
169.1011	2
171.1169	4
173.1326	7
175.1117	1
175.1481	11
177.164	4
180.138	1
181.1014	3
183.117	6
185.1324	7
187.1483	9
189.1639	27
195.1169	7
197.1325	6
199.1122	2
199.1481	3
201.1282	1
201.1646	4
203.1434	2
203.1794	3
209.1326	1
211.1483	5
213.1273	1
213.1639	10
215.1434	6
215.1796	8
220.1697	15
222.1856	1
223.1483	2
227.1795	13
229.1952	9
232.1697	14
237.1638	24
239.1795	17
246.1865	1
247.1487	3
249.1964	13
254.1904	16
255.1745	35
256.2062	11
257.19	8
265.1587	6
272.201	17
274.2167	24
276.2334	1
281.201	1
282.1854	11
283.1693	10
288.2329	3
299.2122	6
300.1963	7
305.2588	999
317.2226	28
331.2745	6
345.2912	2
355.2747	67
358.2606	1
373.285	463

NAME: Finasteride; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 373.285
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
INCHI: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
INCHIKEY: InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N
COLLISIONENERGY: 80
FORMULA: C23H36N2O2
RETENTIONTIME: 25
IONMODE: Positive
Links: MassBank UF411504; CAS 98319-26-7; KEGG D00321; PUBCHEM CID; INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N; CHEMSPIDER 51714;
Comment: PrecursorMz=373.285, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 94
107.0854	1
117.0701	1
119.0856	4
121.1012	5
128.062	2
129.0698	1
131.0856	5
133.1013	8
135.1168	4
141.07	1
143.0859	3
145.1012	7
147.0805	1
147.1167	9
149.0961	1
149.1324	2
150.0907	1
152.1074	1
155.0857	2
157.1013	4
159.0798	1
159.1169	5
161.0961	4
161.1325	3
163.1122	2
169.1012	2
171.1168	5
173.0963	1
173.1324	9
175.1118	2
175.1481	13
176.1075	1
177.1638	3
178.123	2
180.1388	1
181.1014	3
183.1169	6
185.1325	8
187.1482	11
189.1638	28
190.1673	1
192.1379	1
195.1168	8
197.1326	8
199.112	3
199.1479	3
201.1277	1
201.164	3
203.1429	2
203.1795	3
209.1326	1
211.1483	5
213.1276	2
213.1638	10
215.1429	7
215.1796	7
220.1697	13
222.1851	1
223.1482	2
227.143	1
227.1794	13
229.1586	1
229.195	7
232.1696	15
234.1857	1
237.1638	24
239.1794	17
241.1591	1
246.1846	1
247.1484	3
249.1961	15
254.1904	16
255.1744	35
256.206	12
257.1901	8
258.1861	1
265.1588	5
272.2008	18
274.2166	21
281.2019	2
282.1852	11
283.1692	10
288.2322	4
299.2123	7
300.196	5
305.2586	999
306.2622	45
317.2224	27
331.2743	7
345.2913	1
355.2744	71
356.277	5
357.2544	1
358.2623	1

NAME: Diphenhydramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIKEY: InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C17H21NO
RETENTIONTIME: 20
IONMODE: Positive
Links: MassBank UF411602; CAS 58-73-1; HMDB HMDB01927; KEGG D00300; PUBCHEM CID; INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N; CHEMSPIDER 2989;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
165.0702	999

NAME: Diphenhydramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIKEY: InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C17H21NO
RETENTIONTIME: 20
IONMODE: Positive
Links: MassBank UF411603; CAS 58-73-1; HMDB HMDB01927; KEGG D00300; PUBCHEM CID; INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N; CHEMSPIDER 2989;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
165.0696	2
167.0854	999

NAME: Diphenhydramine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 256.1696
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIKEY: InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C17H21NO
RETENTIONTIME: 20
IONMODE: Positive
Links: MassBank UF411604; CAS 58-73-1; HMDB HMDB01927; KEGG D00300; PUBCHEM CID; INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N; CHEMSPIDER 2989;
Comment: PrecursorMz=256.1696, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
167.0853	999

NAME: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H13N3O4S
RETENTIONTIME: 19.1
IONMODE: Positive
Links: MassBank UF411701; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 43
79.0543	2
80.0496	5
92.0495	69
93.0336	59
93.0573	99
94.0652	32
97.0394	1
98.0476	5
99.0553	66
106.0652	13
107.0604	12
108.0444	366
110.0601	5
118.0529	1
118.0654	1
121.0398	2
131.0607	4
132.0682	6
134.06	999
135.068	3
136.0756	58
140.0165	7
146.0713	69
147.0791	53
148.0627	2
148.087	14
150.0551	12
151.0322	2
152.0705	2
156.0114	55
160.0869	137
161.0016	13
161.0706	3
162.0662	62
176.0278	22
188.0819	29
189.0898	9
190.0974	9
194.0384	21
198.022	69
201.0659	15
202.0972	2
218.038	1

NAME: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H13N3O4S
RETENTIONTIME: 19.1
IONMODE: Positive
Links: MassBank UF411702; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 31
79.0542	88
80.0495	80
92.0494	645
93.0335	127
93.0572	315
94.0651	130
97.0395	4
98.0477	10
99.0553	107
106.0651	193
107.0604	86
108.0443	999
110.06	60
118.0525	5
121.0397	5
131.0603	44
132.0682	28
134.06	778
135.0675	4
136.0755	14
140.0165	19
146.0712	174
147.079	119
148.0869	15
151.0323	4
156.0109	20
160.0869	152
161.0013	9
162.0662	6
176.0274	14
201.066	14

NAME: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H13N3O4S
RETENTIONTIME: 19.1
IONMODE: Positive
Links: MassBank UF411703; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 51
92.0495	4
93.0335	6
93.0572	4
94.0652	54
99.0553	9
107.0602	3
108.0444	65
118.065	9
134.06	103
135.0678	3
136.0757	691
140.0165	13
146.0713	59
147.0553	8
147.0791	29
148.0635	3
148.0871	12
149.0709	23
150.0549	19
151.0325	17
156.0113	67
160.0869	57
161.0019	5
161.0711	5
162.0663	15
172.0868	21
173.0707	3
176.0276	38
177.0118	16
182.0271	20
188.0818	775
189.0657	8
189.0896	147
190.0974	283
191.0816	21
193.043	21
194.0382	437
195.0223	39
198.0218	999
200.0373	4
202.0974	101
203.0816	14
214.0974	99
216.0323	8
218.0381	59
219.0221	22
230.0923	187
232.1081	113
236.0486	612
254.0593	98
278.0592	56

NAME: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 296.07
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
INCHI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
INCHIKEY: InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H13N3O4S
RETENTIONTIME: 19.1
IONMODE: Positive
Links: MassBank UF411704; CAS 21312-10-7; KEGG C13061; PUBCHEM CID; INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N; CHEMSPIDER 58771;
Comment: PrecursorMz=296.07, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 54
92.0494	6
93.0335	5
93.0573	3
94.0652	50
99.0555	11
107.0604	3
108.0444	65
110.0601	2
118.0652	8
131.0602	4
134.0601	123
135.0673	2
136.0757	675
140.0165	12
146.0713	68
147.0554	7
147.0792	29
148.063	4
148.087	14
149.071	21
150.0551	22
151.0325	14
152.0704	3
156.0114	69
160.0871	61
161.0016	8
161.071	7
162.0663	15
172.087	21
173.071	2
176.0277	35
177.0117	15
182.0271	24
188.0819	790
189.066	9
189.0897	147
190.0975	297
191.0815	25
193.0431	20
194.0383	462
195.0224	39
198.0219	999
200.0373	4
202.0975	100
203.0814	16
214.0975	94
216.0323	9
218.0382	61
219.0223	24
230.0924	185
232.1081	103
236.0487	601
254.0594	89
278.0594	55

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C20H21FN2O
RETENTIONTIME: 20
IONMODE: Positive
Links: MassBank UF411801; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 64
70.0652	2
72.0809	2
83.0291	1
84.0809	18
97.0451	1
103.0542	1
109.0448	999
110.0481	55
116.0495	161
121.0449	15
123.0242	13
123.0606	8
129.0699	13
130.0651	12
133.0449	6
135.0606	1
140.0497	18
142.0652	9
144.0445	15
146.0528	2
147.0605	7
154.0652	12
156.0808	50
158.0603	2
159.0605	6
166.0652	121
168.081	5
176.0878	1
183.0606	1
184.0759	5
190.0648	2
202.0783	2
203.0736	3
209.0756	1
215.0856	26
218.0601	12
220.056	4
220.0685	14
221.0636	77
222.0719	47
223.092	1
224.0872	3
227.073	70
233.0763	13
234.0714	267
235.0918	38
236.0877	25
237.0584	2
238.0664	51
240.081	15
241.0891	17
242.0965	69
245.0629	1
245.0765	8
246.0717	18
247.0792	224
250.1027	45
259.0792	2
260.0871	23
261.0953	22
262.1026	257
307.1609	17
325.1712	21
326.1744	2

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C20H21FN2O
RETENTIONTIME: 20
IONMODE: Positive
Links: MassBank UF411802; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 55
70.0649	2
72.0807	3
83.0291	12
84.0808	10
97.0448	4
103.0542	14
109.0447	999
116.0494	184
121.0448	18
123.0239	11
123.0605	5
129.0698	25
130.0648	8
133.0448	13
135.0605	4
140.0494	76
142.0651	12
144.0447	5
146.0525	6
154.0651	18
156.0806	15
159.0605	7
166.065	110
176.0875	2
183.0605	14
190.0649	30
202.0776	10
203.0724	8
209.0757	4
215.0853	38
218.0598	23
220.0555	24
220.0682	56
221.0634	125
222.0711	36
223.091	4
227.0727	159
233.076	38
234.0711	209
235.092	4
236.0877	2
237.0583	15
238.0661	12
240.0807	54
241.0885	31
242.0962	10
245.0631	19
245.0761	4
246.0711	235
247.0789	218
250.1024	8
259.079	7
260.087	28
261.0947	30
262.1022	19

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C20H21FN2O
RETENTIONTIME: 20
IONMODE: Positive
Links: MassBank UF411803; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 29
109.0448	292
116.0495	67
123.0242	5
129.0698	1
144.0446	3
147.0603	1
156.0809	22
159.0606	9
166.0652	41
168.0808	4
184.0757	8
221.0637	10
222.0716	4
224.0874	5
227.0717	1
234.0714	60
235.0917	13
236.0873	10
238.0663	7
242.0963	9
245.0762	1
247.0795	10
250.1028	11
260.0858	1
262.1026	999
280.1132	163
307.1605	137
325.1711	478
326.1747	6

NAME: Citalopram; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 325.1711
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1
INCHI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIKEY: InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C20H21FN2O
RETENTIONTIME: 20
IONMODE: Positive
Links: MassBank UF411804; CAS 59729-33-8; CHEBI 3723; HMDB HMDB05038; KEGG D07704; PUBCHEM CID; INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N; CHEMSPIDER 2669;
Comment: PrecursorMz=325.1711, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 30
109.0447	306
116.0494	70
123.024	6
123.0604	1
129.07	1
142.0648	1
144.0445	5
147.0608	1
156.0807	26
158.0598	1
159.0604	9
166.0651	45
168.0807	4
184.0758	9
221.0635	12
222.0713	3
224.0871	6
227.0718	1
234.0712	65
235.0917	15
236.0869	8
238.0661	8
242.0962	11
245.0753	2
247.079	13
250.1025	12
260.0874	3
262.1024	999
280.113	149
307.1603	138

NAME: Creatinine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 114.0662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1CC(=O)N=C1N
INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIKEY: InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C4H7N3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank UF412501; CAS 60-27-5; KEGG C00791; PUBCHEM CID; INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N; CHEMSPIDER 568;
Comment: PrecursorMz=114.0662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 2
86.0711	15
114.0661	999

NAME: Creatinine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 114.0662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1CC(=O)N=C1N
INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIKEY: InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C4H7N3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank UF412502; CAS 60-27-5; KEGG C00791; PUBCHEM CID; INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N; CHEMSPIDER 568;
Comment: PrecursorMz=114.0662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
114.0661	999

NAME: Creatinine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 114.0662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1CC(=O)N=C1N
INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIKEY: InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C4H7N3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank UF412503; CAS 60-27-5; KEGG C00791; PUBCHEM CID; INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N; CHEMSPIDER 568;
Comment: PrecursorMz=114.0662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
86.0713	999
114.0662	313

NAME: Creatinine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 114.0662
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CN1CC(=O)N=C1N
INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIKEY: InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C4H7N3O
RETENTIONTIME: 2.2
IONMODE: Positive
Links: MassBank UF412504; CAS 60-27-5; KEGG C00791; PUBCHEM CID; INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N; CHEMSPIDER 568;
Comment: PrecursorMz=114.0662, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
86.0712	999

NAME: Capecitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1565
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
INCHIKEY: InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N
COLLISIONENERGY: 35
FORMULA: C15H22FN3O6
RETENTIONTIME: 22
IONMODE: Positive
Links: MassBank UF412901; CAS 154361-50-9; KEGG C12650; PUBCHEM CID; INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N; CHEMSPIDER 54916;
Comment: PrecursorMz=360.1565, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 1
130.041	999

NAME: Capecitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1565
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
INCHIKEY: InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N
COLLISIONENERGY: 55
FORMULA: C15H22FN3O6
RETENTIONTIME: 22
IONMODE: Positive
Links: MassBank UF412902; CAS 154361-50-9; KEGG C12650; PUBCHEM CID; INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N; CHEMSPIDER 54916;
Comment: PrecursorMz=360.1565, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
130.0409	999

NAME: Capecitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1565
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
INCHIKEY: InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N
COLLISIONENERGY: 50
FORMULA: C15H22FN3O6
RETENTIONTIME: 22
IONMODE: Positive
Links: MassBank UF412903; CAS 154361-50-9; KEGG C12650; PUBCHEM CID; INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N; CHEMSPIDER 54916;
Comment: PrecursorMz=360.1565, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 1
244.1091	999

NAME: Capecitabine; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 360.1565
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
INCHI: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
INCHIKEY: InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N
COLLISIONENERGY: 80
FORMULA: C15H22FN3O6
RETENTIONTIME: 22
IONMODE: Positive
Links: MassBank UF412904; CAS 154361-50-9; KEGG C12650; PUBCHEM CID; INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N; CHEMSPIDER 54916;
Comment: PrecursorMz=360.1565, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
244.1089	999

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C12H20N2O3S
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF413201; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 10
106.0651	80
107.073	31
117.0573	11
118.065	22
119.0606	7
133.076	999
134.0839	432
176.1308	226
213.0691	535
255.1162	50

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C12H20N2O3S
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF413202; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
106.0651	395
107.073	269
117.0573	65
118.0652	61
119.0604	33
133.076	999
134.0838	236
176.1311	14
198.0549	16
213.0684	7

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C12H20N2O3S
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF413203; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
176.1299	3
213.0696	3
255.1164	999

NAME: Sotalol; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 273.1267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
INCHI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIKEY: InChIKey=ZBMZVLHSJCTVON-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C12H20N2O3S
RETENTIONTIME: 4.8
IONMODE: Positive
Links: MassBank UF413204; CAS 3930-20-9; KEGG C07309; PUBCHEM CID; INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N; CHEMSPIDER 5063;
Comment: PrecursorMz=273.1267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
176.1297	3
198.0541	1
213.0691	5
255.1164	999

NAME: Estrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1693
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CCC2=O
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N
COLLISIONENERGY: 35
FORMULA: C18H22O2
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF414801; CAS 53-16-7; KEGG C00468; LIPIDMAPS LMST02010004; PUBCHEM CID; INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N; CHEMSPIDER 5660;
Comment: PrecursorMz=271.1693, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 13
93.07	74
107.0488	101
131.0496	51
133.0649	994
145.0648	143
157.0649	618
159.0805	999
171.0805	80
183.0803	129
197.0962	391
213.1276	164
215.0702	121
253.1588	239

NAME: Estrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1693
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CCC2=O
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N
COLLISIONENERGY: 55
FORMULA: C18H22O2
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF414802; CAS 53-16-7; KEGG C00468; LIPIDMAPS LMST02010004; PUBCHEM CID; INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N; CHEMSPIDER 5660;
Comment: PrecursorMz=271.1693, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
93.07	68
107.0491	139
131.0493	117
133.0648	999
145.0651	184
157.0649	780
159.0805	631
171.0803	92
183.0809	80
197.0962	148

NAME: Estrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1693
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CCC2=O
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N
COLLISIONENERGY: 50
FORMULA: C18H22O2
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF414803; CAS 53-16-7; KEGG C00468; LIPIDMAPS LMST02010004; PUBCHEM CID; INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N; CHEMSPIDER 5660;
Comment: PrecursorMz=271.1693, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 9
133.0649	72
157.0649	167
159.0804	98
171.0807	10
197.096	74
201.1273	87
213.1274	12
215.0703	21
253.1587	999

NAME: Estrone; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 271.1693
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CCC2=O
INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIKEY: InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N
COLLISIONENERGY: 80
FORMULA: C18H22O2
RETENTIONTIME: 24.3
IONMODE: Positive
Links: MassBank UF414804; CAS 53-16-7; KEGG C00468; LIPIDMAPS LMST02010004; PUBCHEM CID; INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N; CHEMSPIDER 5660;
Comment: PrecursorMz=271.1693, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 8
133.0648	70
157.0647	176
159.0805	92
197.0961	65
201.1272	89
213.1274	23
215.0706	12
253.1587	999

NAME: 2-Hyroxybiphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1=CC=CC=C1C1=CC=CC=C1
INCHI: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
INCHIKEY: InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H10O
RETENTIONTIME: 25.8
IONMODE: Positive
Links: MassBank UF415901; CAS 90-43-7; KEGG C02499; PUBCHEM CID; INCHIKEY LLEMOWNGBBNAJR-UHFFFAOYSA-N; CHEMSPIDER 13839012;
Comment: PrecursorMz=171.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 11
72.0444	11
115.0542	69
128.0621	565
129.0699	210
141.0696	21
143.0855	616
152.0622	66
153.0698	624
155.0603	71
171.0804	999
181.0758	32

NAME: 2-Hyroxybiphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1=CC=CC=C1C1=CC=CC=C1
INCHI: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
INCHIKEY: InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H10O
RETENTIONTIME: 25.8
IONMODE: Positive
Links: MassBank UF415902; CAS 90-43-7; KEGG C02499; PUBCHEM CID; INCHIKEY LLEMOWNGBBNAJR-UHFFFAOYSA-N; CHEMSPIDER 13839012;
Comment: PrecursorMz=171.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 10
72.0445	15
115.0542	152
128.062	999
129.0698	151
141.0699	52
143.0855	171
152.062	369
153.0698	403
155.0603	180
171.0803	129

NAME: 2-Hyroxybiphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1=CC=CC=C1C1=CC=CC=C1
INCHI: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
INCHIKEY: InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H10O
RETENTIONTIME: 25.8
IONMODE: Positive
Links: MassBank UF415903; CAS 90-43-7; KEGG C02499; PUBCHEM CID; INCHIKEY LLEMOWNGBBNAJR-UHFFFAOYSA-N; CHEMSPIDER 13839012;
Comment: PrecursorMz=171.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 8
89.0709	16
115.0543	11
128.0621	53
129.0699	188
143.0856	822
153.0699	999
171.0806	44
181.076	59

NAME: 2-Hyroxybiphenyl; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 171.0804
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: OC1=CC=CC=C1C1=CC=CC=C1
INCHI: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
INCHIKEY: InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H10O
RETENTIONTIME: 25.8
IONMODE: Positive
Links: MassBank UF415904; CAS 90-43-7; KEGG C02499; PUBCHEM CID; INCHIKEY LLEMOWNGBBNAJR-UHFFFAOYSA-N; CHEMSPIDER 13839012;
Comment: PrecursorMz=171.0804, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 7
89.0708	9
115.0544	15
128.0619	55
129.0698	173
143.0855	783
153.0698	999
181.076	49

NAME: Triethyl citrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 277.1282
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
INCHI: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
INCHIKEY: InChIKey=DOOTYTYQINUNNV-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C12H20O7
RETENTIONTIME: 21
IONMODE: Positive
Links: MassBank UF416901; CAS 77-93-0; KEGG D06228; PUBCHEM CID; INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N; CHEMSPIDER 13850879;
Comment: PrecursorMz=277.1282, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
87.0076	99
105.0182	196
111.0077	258
115.039	544
129.0182	398
133.0495	999
139.0026	499
157.0495	702

NAME: Triethyl citrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 277.1282
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
INCHI: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
INCHIKEY: InChIKey=DOOTYTYQINUNNV-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C12H20O7
RETENTIONTIME: 21
IONMODE: Positive
Links: MassBank UF416902; CAS 77-93-0; KEGG D06228; PUBCHEM CID; INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N; CHEMSPIDER 13850879;
Comment: PrecursorMz=277.1282, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 8
87.0077	295
105.0183	80
111.0077	999
115.0388	182
129.0183	191
133.0495	408
139.0026	471
198.0792	108

NAME: Triethyl citrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 277.1282
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
INCHI: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
INCHIKEY: InChIKey=DOOTYTYQINUNNV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H20O7
RETENTIONTIME: 21
IONMODE: Positive
Links: MassBank UF416903; CAS 77-93-0; KEGG D06228; PUBCHEM CID; INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N; CHEMSPIDER 13850879;
Comment: PrecursorMz=277.1282, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
115.0391	7
129.0182	4
157.0496	810
198.079	5
203.0915	999
213.0755	6
231.0867	12

NAME: Triethyl citrate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 277.1282
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
INCHI: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
INCHIKEY: InChIKey=DOOTYTYQINUNNV-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C12H20O7
RETENTIONTIME: 21
IONMODE: Positive
Links: MassBank UF416904; CAS 77-93-0; KEGG D06228; PUBCHEM CID; INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N; CHEMSPIDER 13850879;
Comment: PrecursorMz=277.1282, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
115.039	11
129.0182	5
157.0496	925
203.0915	999
213.0756	6
231.0866	8

NAME: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.0372
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NC2=CC=CC=C2S1
INCHI: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
INCHIKEY: InChIKey=DXYYSGDWQCSKKO-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C8H7NS
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF417101; CAS 120-75-2; PUBCHEM CID; INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N; CHEMSPIDER 8138;
Comment: PrecursorMz=150.0372, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
109.0107	56
121.0398	2
150.0373	999

NAME: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.0372
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NC2=CC=CC=C2S1
INCHI: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
INCHIKEY: InChIKey=DXYYSGDWQCSKKO-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C8H7NS
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF417102; CAS 120-75-2; PUBCHEM CID; INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N; CHEMSPIDER 8138;
Comment: PrecursorMz=150.0372, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
109.0107	717
121.0397	15
150.0373	999

NAME: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.0372
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NC2=CC=CC=C2S1
INCHI: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
INCHIKEY: InChIKey=DXYYSGDWQCSKKO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H7NS
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF417103; CAS 120-75-2; PUBCHEM CID; INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N; CHEMSPIDER 8138;
Comment: PrecursorMz=150.0372, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
109.0106	649
150.0372	999

NAME: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 150.0372
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=NC2=CC=CC=C2S1
INCHI: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
INCHIKEY: InChIKey=DXYYSGDWQCSKKO-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C8H7NS
RETENTIONTIME: 22.8
IONMODE: Positive
Links: MassBank UF417104; CAS 120-75-2; PUBCHEM CID; INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N; CHEMSPIDER 8138;
Comment: PrecursorMz=150.0372, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
109.0107	999

NAME: Phenylbenzimidazolesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 275.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC(=C3)S(=O)(=O)O
INCHI: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIKEY: InChIKey=UVCJGUGAGLDPAA-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H10N2O3S
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank UF417201; CAS 27503-81-7; KEGG D10005; PUBCHEM CID; INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N; CHEMSPIDER 31267;
Comment: PrecursorMz=275.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 9
108.0445	6
182.084	3
193.0761	11
194.0839	346
195.0917	70
210.0789	10
211.0866	55
226.0736	21
275.0487	999

NAME: Phenylbenzimidazolesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 275.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC(=C3)S(=O)(=O)O
INCHI: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIKEY: InChIKey=UVCJGUGAGLDPAA-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C13H10N2O3S
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank UF417202; CAS 27503-81-7; KEGG D10005; PUBCHEM CID; INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N; CHEMSPIDER 31267;
Comment: PrecursorMz=275.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 9
108.0444	37
182.0838	28
193.076	189
194.0838	999
195.0916	83
210.0786	8
211.0864	30
226.0736	74
275.0486	76

NAME: Phenylbenzimidazolesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 275.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC(=C3)S(=O)(=O)O
INCHI: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIKEY: InChIKey=UVCJGUGAGLDPAA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H10N2O3S
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank UF417203; CAS 27503-81-7; KEGG D10005; PUBCHEM CID; INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N; CHEMSPIDER 31267;
Comment: PrecursorMz=275.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 9
108.0444	8
148.9909	8
182.0842	8
193.076	22
194.0839	999
195.0916	526
210.0788	28
211.0865	336
275.0486	222

NAME: Phenylbenzimidazolesulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 275.0485
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC(=C3)S(=O)(=O)O
INCHI: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
INCHIKEY: InChIKey=UVCJGUGAGLDPAA-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C13H10N2O3S
RETENTIONTIME: 14.8
IONMODE: Positive
Links: MassBank UF417204; CAS 27503-81-7; KEGG D10005; PUBCHEM CID; INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N; CHEMSPIDER 31267;
Comment: PrecursorMz=275.0485, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 7
108.0443	11
148.9907	23
193.0759	22
194.0839	999
195.0916	519
210.0789	29
211.0865	314

NAME: 2-Mercapto benzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 151.0324
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: SC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
INCHIKEY: InChIKey=YHMYGUUIMTVXNW-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H6N2S
RETENTIONTIME: 16.3
IONMODE: Positive
Links: MassBank UF417301; CAS 99-88-7; PUBCHEM CID; INCHIKEY YHMYGUUIMTVXNW-UHFFFAOYSA-N; CHEMSPIDER 616466;
Comment: PrecursorMz=151.0324, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 2
93.0574	46
151.0324	999

NAME: 2-Mercapto benzimidazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 151.0324
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: SC1=NC2=CC=CC=C2N1
INCHI: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
INCHIKEY: InChIKey=YHMYGUUIMTVXNW-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H6N2S
RETENTIONTIME: 16.3
IONMODE: Positive
Links: MassBank UF417302; CAS 99-88-7; PUBCHEM CID; INCHIKEY YHMYGUUIMTVXNW-UHFFFAOYSA-N; CHEMSPIDER 616466;
Comment: PrecursorMz=151.0324, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
93.0573	514
118.0526	340
151.0324	999

NAME: Di(ethylhexyl) phthalate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 391.2843
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C(OC(CC)CCCCC)c1ccccc1C(=O)OC(CC)CCCCC
INCHI: InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3
INCHIKEY: InChIKey=JDFWAYHAYKODRR-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C24H38O4
RETENTIONTIME: 31.6
IONMODE: Positive
Links: MassBank UF417801; PUBCHEM CID; INCHIKEY JDFWAYHAYKODRR-UHFFFAOYSA-N; CHEMSPIDER 19952874;
Comment: PrecursorMz=391.2843, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 1
149.0232	999

NAME: Di(ethylhexyl) phthalate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 391.2843
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C(OC(CC)CCCCC)c1ccccc1C(=O)OC(CC)CCCCC
INCHI: InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3
INCHIKEY: InChIKey=JDFWAYHAYKODRR-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C24H38O4
RETENTIONTIME: 31.6
IONMODE: Positive
Links: MassBank UF417803; PUBCHEM CID; INCHIKEY JDFWAYHAYKODRR-UHFFFAOYSA-N; CHEMSPIDER 19952874;
Comment: PrecursorMz=391.2843, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 1
149.0234	999

NAME: Di(ethylhexyl) phthalate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 391.2843
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C(OC(CC)CCCCC)c1ccccc1C(=O)OC(CC)CCCCC
INCHI: InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3
INCHIKEY: InChIKey=JDFWAYHAYKODRR-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C24H38O4
RETENTIONTIME: 31.6
IONMODE: Positive
Links: MassBank UF417804; PUBCHEM CID; INCHIKEY JDFWAYHAYKODRR-UHFFFAOYSA-N; CHEMSPIDER 19952874;
Comment: PrecursorMz=391.2843, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 1
149.0236	999

NAME: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(NCCCC)c1ccccc1
INCHI: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
INCHIKEY: InChIKey=IPRJXAGUEGOFGG-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H15NO2S
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF417901; CAS 3622-84-2; PUBCHEM CID; INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N; CHEMSPIDER 18156;
Comment: PrecursorMz=214.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 2
71.0855	93
102.0008	999

NAME: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(NCCCC)c1ccccc1
INCHI: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
INCHIKEY: InChIKey=IPRJXAGUEGOFGG-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H15NO2S
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF417902; CAS 3622-84-2; PUBCHEM CID; INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N; CHEMSPIDER 18156;
Comment: PrecursorMz=214.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 4
71.0855	31
83.9902	11
84.9742	13
102.0008	999

NAME: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(NCCCC)c1ccccc1
INCHI: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
INCHIKEY: InChIKey=IPRJXAGUEGOFGG-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H15NO2S
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF417903; CAS 3622-84-2; PUBCHEM CID; INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N; CHEMSPIDER 18156;
Comment: PrecursorMz=214.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
71.0855	12
84.9743	1
102.0008	999
158.0271	2

NAME: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.0896
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(NCCCC)c1ccccc1
INCHI: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
INCHIKEY: InChIKey=IPRJXAGUEGOFGG-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H15NO2S
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF417904; CAS 3622-84-2; PUBCHEM CID; INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N; CHEMSPIDER 18156;
Comment: PrecursorMz=214.0896, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
71.0855	14
84.9744	1
102.0008	999
158.0274	1

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=C2NN=NC2=C1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H7N3
RETENTIONTIME: 19.4
IONMODE: Positive
Links: MassBank UF418201; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 5
77.0386	14
79.0543	56
105.0449	6
106.0652	58
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=C2NN=NC2=C1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H7N3
RETENTIONTIME: 19.4
IONMODE: Positive
Links: MassBank UF418202; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 5
77.0386	239
79.0542	460
105.0447	148
106.0652	239
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=C2NN=NC2=C1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H7N3
RETENTIONTIME: 19.4
IONMODE: Positive
Links: MassBank UF418203; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 4
77.0387	35
79.0542	223
106.0652	246
134.0713	999

NAME: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 134.0713
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC1=CC=C2NN=NC2=C1
INCHI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
INCHIKEY: InChIKey=LRUDIIUSNGCQKF-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C7H7N3
RETENTIONTIME: 19.4
IONMODE: Positive
Links: MassBank UF418204; CAS 136-85-6; PUBCHEM CID; INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N; CHEMSPIDER 8381;
Comment: PrecursorMz=134.0713, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 2
79.0543	811
106.0651	999

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF418701; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
93.0574	421
126.0106	170
127.0184	999
128.0262	452
154.0055	44
159.9717	110
161.9873	405
187.966	17

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF418702; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 6
93.0573	485
126.0106	143
127.0184	999
128.026	53
159.9716	75
161.9872	23

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF418703; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 7
93.0573	50
126.0109	15
127.0185	127
128.0263	682
154.0054	36
161.9873	999
187.9667	19

NAME: Triclocarban; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 314.9853
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
INCHI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
INCHIKEY: InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C13H9Cl3N2O
RETENTIONTIME: 26.8
IONMODE: Positive
Links: MassBank UF418704; CAS 101-20-2; KEGG D06223; PUBCHEM CID; INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N; CHEMSPIDER 7266;
Comment: PrecursorMz=314.9853, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 7
93.0573	39
126.0104	14
127.0183	132
128.0262	619
154.0054	38
161.9872	999
187.9666	28

NAME: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.0081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
INCHI: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
INCHIKEY: InChIKey=KVMPUXDNESXNOH-UHFFFAOYNA-N
COLLISIONENERGY: 35
FORMULA: C9H18Cl3O4P
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF419001; CAS 98112-32-4; PUBCHEM CID; INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N; CHEMSPIDER 24387;
Comment: PrecursorMz=327.0081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 1
98.9841	999

NAME: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.0081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
INCHI: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
INCHIKEY: InChIKey=KVMPUXDNESXNOH-UHFFFAOYNA-N
COLLISIONENERGY: 55
FORMULA: C9H18Cl3O4P
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF419002; CAS 98112-32-4; PUBCHEM CID; INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N; CHEMSPIDER 24387;
Comment: PrecursorMz=327.0081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 2
98.9841	999
198.0882	32

NAME: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.0081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
INCHI: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
INCHIKEY: InChIKey=KVMPUXDNESXNOH-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C9H18Cl3O4P
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF419003; CAS 98112-32-4; PUBCHEM CID; INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N; CHEMSPIDER 24387;
Comment: PrecursorMz=327.0081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 3
98.9841	111
174.992	258
251.0001	999

NAME: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 327.0081
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
INCHI: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
INCHIKEY: InChIKey=KVMPUXDNESXNOH-UHFFFAOYNA-N
COLLISIONENERGY: 80
FORMULA: C9H18Cl3O4P
RETENTIONTIME: 24.5
IONMODE: Positive
Links: MassBank UF419004; CAS 98112-32-4; PUBCHEM CID; INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N; CHEMSPIDER 24387;
Comment: PrecursorMz=327.0081, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
98.9841	169
174.992	346
198.0885	20
251	999

NAME: Triphenylphosphine oxid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.0933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
INCHIKEY: InChIKey=FIQMHBFVRAXMOP-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C18H15OP
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF419401; CAS 791-28-6; PUBCHEM CID; INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N; CHEMSPIDER 12549;
Comment: PrecursorMz=279.0933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 5
173.0517	36
201.0465	821
219.057	999
233.0728	35
279.0936	831

NAME: Triphenylphosphine oxid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.0933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
INCHIKEY: InChIKey=FIQMHBFVRAXMOP-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C18H15OP
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF419402; CAS 791-28-6; PUBCHEM CID; INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N; CHEMSPIDER 12549;
Comment: PrecursorMz=279.0933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 13
77.0386	236
95.0045	104
95.0491	111
105.0447	267
129.0699	87
154.0778	115
171.0358	162
173.0515	501
183.0358	142
201.0464	821
219.0568	999
233.0724	33
279.0931	19

NAME: Triphenylphosphine oxid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.0933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
INCHIKEY: InChIKey=FIQMHBFVRAXMOP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C18H15OP
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF419403; CAS 791-28-6; PUBCHEM CID; INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N; CHEMSPIDER 12549;
Comment: PrecursorMz=279.0933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 5
173.0513	6
201.0465	999
219.057	135
233.0726	27
279.0936	10

NAME: Triphenylphosphine oxid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 279.0933
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
INCHIKEY: InChIKey=FIQMHBFVRAXMOP-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C18H15OP
RETENTIONTIME: 23.9
IONMODE: Positive
Links: MassBank UF419404; CAS 791-28-6; PUBCHEM CID; INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N; CHEMSPIDER 12549;
Comment: PrecursorMz=279.0933, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 4
173.0513	5
201.0465	999
219.057	138
233.0726	35

NAME: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1/C=C\SN1CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C11H19NOS
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF420201; CAS 26530-20-1; KEGG C18752; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 3
71.0855	93
102.0008	999
214.126	26

NAME: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1/C=C\SN1CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C11H19NOS
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF420202; CAS 26530-20-1; KEGG C18752; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 4
71.0855	31
83.9902	11
84.9742	13
102.0008	999

NAME: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1/C=C\SN1CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H19NOS
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF420203; CAS 26530-20-1; KEGG C18752; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 5
71.0855	12
84.9743	1
102.0008	999
158.0271	2
214.1261	520

NAME: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 214.126
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=C1/C=C\SN1CCCCCCCC
INCHI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
INCHIKEY: InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C11H19NOS
RETENTIONTIME: 25.1
IONMODE: Positive
Links: MassBank UF420204; CAS 26530-20-1; KEGG C18752; PUBCHEM CID; INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N; CHEMSPIDER 30932;
Comment: PrecursorMz=214.126, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 5
71.0855	14
84.9744	1
102.0008	999
158.0274	1
214.126	11

NAME: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.9612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClCCOP(=O)(OCCCl)OCCCl
INCHI: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
INCHIKEY: InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C6H12Cl3O4P
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF420301; CAS 115-96-8; KEGG C14445; PUBCHEM CID; INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N; CHEMSPIDER 7994;
Comment: PrecursorMz=284.9612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 2
98.9841	999
124.9998	188

NAME: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.9612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClCCOP(=O)(OCCCl)OCCCl
INCHI: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
INCHIKEY: InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C6H12Cl3O4P
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF420302; CAS 115-96-8; KEGG C14445; PUBCHEM CID; INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N; CHEMSPIDER 7994;
Comment: PrecursorMz=284.9612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 1
98.9841	999

NAME: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.9612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClCCOP(=O)(OCCCl)OCCCl
INCHI: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
INCHIKEY: InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C6H12Cl3O4P
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF420303; CAS 115-96-8; KEGG C14445; PUBCHEM CID; INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N; CHEMSPIDER 7994;
Comment: PrecursorMz=284.9612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 6
98.9841	32
124.9998	226
160.9765	161
186.9921	244
222.9687	999
248.9834	18

NAME: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 284.9612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: ClCCOP(=O)(OCCCl)OCCCl
INCHI: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
INCHIKEY: InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C6H12Cl3O4P
RETENTIONTIME: 21.6
IONMODE: Positive
Links: MassBank UF420304; CAS 115-96-8; KEGG C14445; PUBCHEM CID; INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N; CHEMSPIDER 7994;
Comment: PrecursorMz=284.9612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
98.9842	41
124.9998	217
160.9765	196
186.9921	210
222.9688	999
248.9848	26

NAME: Monoethyl phthalate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CC=CC=C1C(O)=O
INCHI: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
INCHIKEY: InChIKey=YWWHKOHZGJFMIE-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C10H10O4
RETENTIONTIME: 19.9
IONMODE: Positive
Links: MassBank UF420501; CAS 2306-33-4; HMDB HMDB02120; PUBCHEM CID; INCHIKEY YWWHKOHZGJFMIE-UHFFFAOYSA-N; CHEMSPIDER 67856;
Comment: PrecursorMz=195.0652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 2
121.0285	50
149.0234	999

NAME: Monoethyl phthalate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CC=CC=C1C(O)=O
INCHI: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
INCHIKEY: InChIKey=YWWHKOHZGJFMIE-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C10H10O4
RETENTIONTIME: 19.9
IONMODE: Positive
Links: MassBank UF420502; CAS 2306-33-4; HMDB HMDB02120; PUBCHEM CID; INCHIKEY YWWHKOHZGJFMIE-UHFFFAOYSA-N; CHEMSPIDER 67856;
Comment: PrecursorMz=195.0652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 3
93.0335	109
121.0285	555
149.0234	999

NAME: Monoethyl phthalate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CC=CC=C1C(O)=O
INCHI: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
INCHIKEY: InChIKey=YWWHKOHZGJFMIE-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C10H10O4
RETENTIONTIME: 19.9
IONMODE: Positive
Links: MassBank UF420503; CAS 2306-33-4; HMDB HMDB02120; PUBCHEM CID; INCHIKEY YWWHKOHZGJFMIE-UHFFFAOYSA-N; CHEMSPIDER 67856;
Comment: PrecursorMz=195.0652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 2
149.0234	999
177.0547	798

NAME: Monoethyl phthalate; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 195.0652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: CCOC(=O)C1=CC=CC=C1C(O)=O
INCHI: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
INCHIKEY: InChIKey=YWWHKOHZGJFMIE-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C10H10O4
RETENTIONTIME: 19.9
IONMODE: Positive
Links: MassBank UF420504; CAS 2306-33-4; HMDB HMDB02120; PUBCHEM CID; INCHIKEY YWWHKOHZGJFMIE-UHFFFAOYSA-N; CHEMSPIDER 67856;
Comment: PrecursorMz=195.0652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 2
149.0234	999
177.0547	726

NAME: 2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.9784
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(O)c1nc2ccccc2s1
INCHI: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
COLLISIONENERGY: 35
FORMULA: C7H5NO3S2
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF420901; CAS 941-57-1; PUBCHEM CID; INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N; CHEMSPIDER 28443;
Comment: PrecursorMz=215.9784, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=35
Num Peaks: 8
106.0287	92
134.0059	999
141.9781	131
152.0165	526
153.9786	81
162.0119	211
169.973	261
215.9786	211

NAME: 2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.9784
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(O)c1nc2ccccc2s1
INCHI: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
COLLISIONENERGY: 55
FORMULA: C7H5NO3S2
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF420902; CAS 941-57-1; PUBCHEM CID; INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N; CHEMSPIDER 28443;
Comment: PrecursorMz=215.9784, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=55
Num Peaks: 6
90.0339	198
106.0288	31
134.0059	999
141.978	38
152.0166	239
153.9776	27

NAME: 2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.9784
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(O)c1nc2ccccc2s1
INCHI: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H5NO3S2
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF420903; CAS 941-57-1; PUBCHEM CID; INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N; CHEMSPIDER 28443;
Comment: PrecursorMz=215.9784, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=50
Num Peaks: 5
134.0057	79
153.978	76
169.973	249
197.9678	881
215.9784	999

NAME: 2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE
PRECURSORMZ: 215.9784
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-ITFT
INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
Authors: Krauss M, Bahlmann A, Bloch R, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
License: CC BY-SA
SMILES: O=S(=O)(O)c1nc2ccccc2s1
INCHI: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
INCHIKEY: InChIKey=ZCXGMSGCBDSEOY-UHFFFAOYSA-N
COLLISIONENERGY: 80
FORMULA: C7H5NO3S2
RETENTIONTIME: 16.8
IONMODE: Positive
Links: MassBank UF420904; CAS 941-57-1; PUBCHEM CID; INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N; CHEMSPIDER 28443;
Comment: PrecursorMz=215.9784, PrecursorType=[M+H]+, InstrumentType=LC-ESI-ITFT, CE=80
Num Peaks: 6
134.0061	66
153.978	63
162.0123	24
169.9731	255
197.9679	999
215.9784	879

NAME: 4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 204.1138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C11H13N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000001; PUBCHEM CID;
Comment: PrecursorMz=204.1138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 10
56.0497	28
83.061	31
85.0764	19
94.0655	17
111.056	26
159.0916	57
173.0714	21
187.0867	76
189.0899	12
204.1112	999

NAME: 4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 204.1138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C11H13N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000002; PUBCHEM CID;
Comment: PrecursorMz=204.1138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 34
56.0496	999
58.0646	51
68.0491	32
77.039	27
83.0609	392
85.0766	184
94.0658	523
95.0489	11
104.0501	169
106.0661	11
111.056	86
118.0662	58
120.0453	11
128.0497	39
130.0655	54
132.0435	22
132.081	43
142.0645	15
144.0757	14
145.0762	105
146.0602	242
158.0602	61
159.0917	419
160.0843	27
161.0867	11
169.0762	12
170.0616	11
172.0633	26
173.0715	54
185.0721	17
187.0872	135
188.0827	21
189.09	114
204.1134	132

NAME: 4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 204.1138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H13N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000003; PUBCHEM CID;
Comment: PrecursorMz=204.1138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 32
56.0499	999
58.0655	48
68.0495	28
70.0541	10
77.039	250
83.061	211
85.0768	16
91.0558	36
92.0508	15
93.0583	18
94.066	478
95.0499	93
103.0525	18
104.0499	135
106.0665	18
115.0555	22
117.0572	35
118.0657	62
119.0578	18
128.0497	91
130.0653	60
131.0706	11
132.0441	18
132.0805	88
144.0721	20
145.0757	39
146.06	64
158.0753	11
159.0924	42
160.0869	28
171.0552	13
188.0831	20

NAME: 4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 204.1138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H13N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000004; PUBCHEM CID;
Comment: PrecursorMz=204.1138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 27
56.0499	999
58.0649	24
65.0389	21
68.0493	17
77.0391	609
81.0444	11
83.0609	114
91.0549	63
92.0518	25
93.058	43
94.0658	216
95.0497	177
101.0391	11
103.0535	28
104.0499	52
106.066	15
115.0547	24
116.0516	12
117.0574	55
118.065	37
119.0568	31
128.0498	47
130.0661	30
131.0698	18
132.0801	27
143.0618	13
146.0637	13

NAME: 4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 204.1138
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
INCHIKEY: InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H13N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000005; PUBCHEM CID;
Comment: PrecursorMz=204.1138, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 31
51.0241	45
56.0499	999
58.0653	15
65.0379	70
66.0461	31
67.0506	12
68.0496	14
75.023	22
77.039	865
78.0405	14
81.0466	20
83.0609	66
89.039	21
90.0472	27
91.0541	49
92.0501	37
93.0579	62
94.0667	72
95.0499	215
101.0389	12
102.0412	14
103.0525	17
104.049	23
115.0545	24
116.0512	11
117.0584	46
118.0658	30
119.0568	24
128.0504	12
130.0658	23
131.0712	13

NAME: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 375.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])(C([H])([H])[H])1
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C22H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000006; PUBCHEM CID;
Comment: PrecursorMz=375.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 18
135.0804	15
161.0958	30
185.0961	12
187.1111	15
251.1418	18
253.1579	32
277.1572	15
279.1711	38
281.1871	12
293.166	60
297.1746	21
303.1726	39
309.1852	15
311.1982	12
321.1842	142
339.1953	359
357.2061	912
375.2159	999

NAME: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 375.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])(C([H])([H])[H])1
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C22H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000007; PUBCHEM CID;
Comment: PrecursorMz=375.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 126
81.0704	14
85.0655	13
93.0706	25
95.0855	23
97.0648	21
99.0447	18
101.0603	20
105.0711	23
107.0858	48
109.0627	12
109.1015	39
111.0418	17
111.0812	13
115.0712	13
117.0627	14
119.0854	35
121.0654	127
121.106	15
123.0789	24
125.0602	28
127.0743	13
129.0685	11
131.0862	35
133.1008	51
135.0806	567
137.0568	14
137.0954	26
139.0752	31
143.0838	24
145.0598	16
145.0996	66
147.0815	115
147.1244	10
149.0961	104
151.0762	26
153.0918	14
155.0729	17
157.0948	18
159.0812	134
161.0965	988
163.1102	28
165.0914	108
167.1063	17
169.0979	14
171.0765	16
171.1089	42
173.0976	141
175.1116	92
177.0921	69
179.1065	22
183.1022	50
185.0963	619
187.1117	476
189.0935	103
191.1105	32
193.1128	11
195.105	20
197.098	35
199.1122	106
201.1262	74
203.1296	20
205.1209	18
209.099	45
211.1115	304
213.1264	186
215.1325	25
219.134	15
223.1123	93
224.1173	16
225.1273	120
227.1395	92
229.1243	19
231.1368	120
233.1222	16
235.1125	78
236.1193	12
237.1267	306
238.1345	32
239.1412	159
240.1508	17
241.1545	69
243.122	10
245.1153	11
247.1132	21
248.1185	14
249.1285	109
250.1323	12
251.1418	418
253.1579	999
255.1727	130
259.1207	17
261.1272	103
262.1349	27
263.1443	138
264.14	19
265.1549	128
267.1399	120
269.1518	46
273.132	14
274.1358	34
275.1472	71
277.1578	219
278.164	50
279.1676	669
280.1805	361
281.1887	195
283.1451	13
285.1519	28
288.1489	61
290.1665	16
291.174	154
293.1843	397
295.1683	49
297.155	205
299.1993	35
303.174	473
306.1624	23
308.1751	13
309.1848	154
311.1911	69
315.1572	50
321.1854	661
327.1989	27
339.1952	546
357.2063	958
375.218	12

NAME: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 375.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])(C([H])([H])[H])1
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C22H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000008; PUBCHEM CID;
Comment: PrecursorMz=375.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 166
67.0551	17
69.0332	14
69.0689	13
71.0494	18
79.0553	34
81.0701	41
83.0494	16
91.0539	50
93.0704	73
95.0495	13
95.0856	45
97.0658	24
99.045	15
101.0595	11
105.0699	113
107.0501	10
107.0859	114
109.0648	33
109.1016	54
111.0441	16
111.0818	17
115.0521	23
117.0697	47
119.0863	106
121.0649	339
121.1014	36
123.0805	34
125.0603	23
128.0627	12
129.0701	28
131.0854	81
133.0639	31
133.1016	97
135.0806	753
137.0605	30
137.0985	23
139.0761	22
141.072	19
142.0793	17
143.086	62
144.0948	10
145.0652	88
145.1019	93
146.0726	33
147.0806	143
147.1189	21
149.0954	69
151.0751	15
155.0835	23
157.1002	46
158.0721	46
159.0804	288
159.1184	45
160.0873	33
161.096	999
163.111	17
165.0903	43
167.0889	17
169.1019	25
171.0799	88
171.1177	30
172.0876	56
173.0962	220
173.1336	25
175.113	79
177.0914	53
179.0914	17
181.1013	27
183.0861	24
183.1155	25
184.0882	15
185.0963	738
186.1031	17
187.1117	472
189.0907	98
189.1282	21
191.1007	11
193.1018	56
194.1068	11
195.0804	64
195.113	26
196.0887	61
197.097	94
198.1054	18
199.1118	132
201.1274	39
203.1	10
204.0914	10
205.1046	18
206.1109	14
207.1172	38
208.089	38
209.0966	197
210.1036	75
211.1114	602
212.1201	24
213.1272	162
217.102	12
218.1113	14
219.1165	31
220.1211	33
221.0975	31
221.129	25
222.1037	95
223.1122	208
224.1196	94
225.1275	163
226.1322	16
227.1031	11
227.1421	59
229.1157	15
231.1324	51
233.0932	16
233.1319	37
234.1028	27
235.1179	137
236.1193	84
237.1267	304
238.1342	135
239.1425	127
240.1506	27
241.1529	27
243.1205	13
245.0956	30
246.1053	36
247.1125	37
248.1194	50
249.1276	111
250.1343	49
251.1417	294
252.1486	17
253.158	433
255.1717	37
259.1129	36
260.1199	28
261.1277	83
262.1344	50
263.1421	100
263.1769	39
264.1373	55
265.1584	288
266.1401	15
267.1367	48
269.145	17
273.1266	45
274.1348	34
275.1473	37
276.153	14
277.158	66
278.1654	43
279.1677	203
280.1822	277
281.1883	35
285.1523	13
288.1516	53
290.1661	13
291.1701	51
293.1813	74
297.1489	35
303.1747	79
306.1592	15
308.1778	17
309.183	32
311.171	12
321.1822	39
339.2004	17

NAME: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 375.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])(C([H])([H])[H])1
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C22H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000009; PUBCHEM CID;
Comment: PrecursorMz=375.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 174
55.0183	18
55.0538	30
57.0344	13
67.0536	63
69.0319	33
69.0699	24
71.0489	32
77.0395	46
79.0546	142
81.0706	83
83.0497	29
91.0546	317
93.0703	202
95.0482	31
95.0861	90
97.0646	35
103.0538	20
105.0702	500
107.0451	42
107.0861	308
109.0663	89
109.1029	42
111.0427	14
111.0806	23
115.0537	129
116.0624	25
117.0702	211
119.086	237
121.0653	778
121.1101	15
123.0791	47
125.0634	20
127.0616	10
128.0619	78
129.0706	121
130.0773	41
131.0409	13
131.0852	228
132.0588	32
133.0598	44
133.1008	267
135.0803	973
137.06	57
137.1008	13
139.0811	13
141.0703	94
142.078	137
143.086	158
144.0582	53
144.0975	23
145.0664	292
145.1039	92
146.0727	215
147.0813	177
147.1228	23
149.0969	51
152.0629	21
153.0718	31
154.0784	27
155.0869	84
156.0933	48
157.0578	30
157.0996	180
158.073	251
159.081	491
159.1255	34
160.0888	72
161.0965	999
163.1149	13
165.0724	76
166.079	54
167.0861	83
168.0929	44
169.0625	15
169.0973	69
170.0739	63
171.0813	230
171.1264	16
172.0885	214
173.0969	248
174.1017	16
175.1119	65
177.0907	38
178.0784	94
179.086	87
180.0958	36
181.0846	143
182.0743	58
183.0867	113
183.1201	43
184.0889	63
185.0965	801
186.1055	29
187.1127	294
189.0893	74
190.0809	22
191.0868	40
192.0938	50
193.102	184
194.0947	62
195.0836	263
196.0883	277
197.0979	175
198.103	46
199.1121	108
201.125	17
202.0787	20
203.0857	47
204.0933	41
205.1014	76
206.1085	51
207.1023	105
208.0891	186
209.0963	499
210.1046	203
211.1126	500
212.1183	45
213.1266	84
215.0878	24
216.0925	36
217.1022	42
218.1072	49
219.1072	78
220.1169	101
221.098	161
222.1032	245
223.112	373
224.1194	131
225.128	134
226.1273	13
227.1353	17
229.1021	26
230.1095	14
231.1018	58
232.094	36
233.1003	121
234.106	70
235.1127	165
236.1187	175
237.1279	183
238.1354	122
239.1396	47
243.1225	18
244.0986	11
245.1028	72
246.1048	56
247.1121	97
248.1186	51
249.1248	118
250.1331	73
251.1409	156
252.1377	16
253.1586	68
255.1227	15
258.1062	28
259.1118	80
260.1194	33
261.1295	59
262.1352	31
263.1615	143
264.1346	45
265.1577	406
267.1369	11
273.1276	69
274.1289	16
275.1429	30
277.1429	31
278.1596	16
279.1739	76
280.1821	44
287.1418	13
288.1477	14
291.1583	11
293.1579	16

NAME: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 375.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])(C([H])([H])[H])1
INCHI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
INCHIKEY: InChIKey=VHRSUDSXCMQTMA-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C22H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000010; PUBCHEM CID;
Comment: PrecursorMz=375.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 161
53.0394	11
55.0185	31
55.0549	42
57.0341	13
65.0392	24
67.0537	121
69.0335	40
69.0699	31
71.0491	16
77.0397	210
79.0547	266
81.0711	103
83.0504	19
91.0554	999
93.0709	280
95.0494	81
95.0874	59
97.0656	30
103.0553	62
104.0633	11
105.0708	851
107.0468	82
107.0864	362
109.0656	122
109.1041	24
111.0788	21
115.0553	481
116.063	89
117.071	421
118.0731	19
119.044	10
119.0864	215
120.0596	17
121.0659	855
123.0807	26
125.0586	11
127.0554	26
128.063	240
129.0705	298
130.0796	98
131.0457	74
131.0856	294
132.0583	77
133.0608	45
133.1012	241
135.0811	538
137.0615	42
141.0713	256
142.0793	354
143.0866	168
144.0594	135
144.0985	31
145.0663	468
145.1074	57
146.0743	407
147.081	105
149.0972	19
152.0634	80
153.072	138
154.0791	66
155.0861	151
156.0944	64
157.0696	212
157.1044	97
158.074	383
159.082	363
160.0866	52
161.0973	415
165.0711	230
166.0798	124
167.0867	123
168.0928	91
169.0701	132
169.106	35
170.0748	131
171.0823	300
172.0898	246
173.0977	118
175.1122	18
177.0751	27
178.0796	237
179.0874	219
180.0952	70
181.0691	350
182.0749	100
183.0825	156
183.1255	15
184.0903	57
185.098	363
186.1059	13
187.1128	81
189.0755	69
190.0785	85
191.0874	126
192.0944	104
193.1025	200
194.0788	129
195.0836	450
195.1312	16
196.0894	281
197.0981	157
198.1037	44
199.1133	38
202.0779	74
203.0866	137
204.0937	63
205.1017	174
206.1046	79
207.0904	205
208.091	285
209.0973	493
210.1048	134
211.1122	153
212.1158	25
215.0865	65
216.0949	50
217.1043	70
218.0922	65
219.097	135
220.1026	95
221.0975	269
222.1055	195
223.114	264
224.1208	59
225.1285	40
227.0829	12
228.093	19
229.1015	34
230.1063	17
231.0889	89
232.0909	69
233.1008	114
234.1037	62
235.1144	172
236.1197	95
237.1254	80
238.1329	20
240.0952	11
241.1003	11
243.1158	19
244.0912	31
245.0995	92
246.1075	53
247.1117	70
248.1167	30
249.1285	80
250.1359	54
251.1409	54
255.1181	12
257.0966	13
258.1045	43
259.1158	55
260.1204	16
261.1262	20
262.1352	12
263.1632	60
264.1461	12
265.158	125
272.1192	11
273.129	21
279.1735	23

NAME: Acepromazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 327.15322
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1
INCHI: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIKEY: InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C19H22N2OS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000011; PUBCHEM CID;
Comment: PrecursorMz=327.15322, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
86.0967	17
327.1506	999

NAME: Acepromazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 327.15322
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1
INCHI: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIKEY: InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C19H22N2OS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000012; PUBCHEM CID;
Comment: PrecursorMz=327.15322, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
58.0647	129
86.0966	999
239.0766	54
240.0839	65
254.0629	147
282.0947	62
327.1528	686

NAME: Acepromazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 327.15322
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1
INCHI: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIKEY: InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H22N2OS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000013; PUBCHEM CID;
Comment: PrecursorMz=327.15322, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 14
58.0647	424
86.0964	999
206.095	33
207.1056	17
211.0451	17
212.0532	58
222.091	227
236.0524	34
238.0704	14
239.0758	172
240.0838	52
241.0554	54
254.0627	347
282.0947	22

NAME: Acepromazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 327.15322
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1
INCHI: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIKEY: InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C19H22N2OS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000014; PUBCHEM CID;
Comment: PrecursorMz=327.15322, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 30
58.0647	999
71.0722	23
86.0967	897
106.0658	11
117.0704	14
167.0742	20
178.0645	14
179.0736	80
180.0806	68
192.0815	10
198.0369	81
199.0458	32
204.081	23
205.0866	16
206.0931	142
207.1054	21
210.0384	24
211.0457	160
212.0531	151
222.0912	772
223.0441	11
224.054	47
225.0627	10
226.0337	48
236.0523	71
238.0691	65
239.077	109
240.0788	11
241.0559	45
254.0633	138

NAME: Acepromazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 327.15322
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1
INCHI: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIKEY: InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H22N2OS
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000015; PUBCHEM CID;
Comment: PrecursorMz=327.15322, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 37
58.0646	999
71.0725	37
86.0967	348
154.0657	21
165.0708	24
166.0652	13
167.0737	67
171.0267	15
178.0653	70
179.0739	364
180.0817	165
185.0371	11
191.0731	21
192.0815	24
193.0895	10
196.0742	14
197.0306	15
198.038	158
199.0462	17
204.0813	63
205.09	30
206.0491	12
206.0941	90
207.1035	11
208.033	18
210.0375	92
211.0451	175
212.0529	55
222.0914	424
223.0456	33
224.0537	47
226.0334	20
235.0472	13
236.0508	23
238.0687	28
239.0774	10
254.0624	12

NAME: Acetophenazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 412.20599
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1
INCHI: InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=FVHDZPDLOWZOOV-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C23H29N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000016; PUBCHEM CID;
Comment: PrecursorMz=412.20599, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
412.2024	999

NAME: Acetophenazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 412.20599
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1
INCHI: InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=FVHDZPDLOWZOOV-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C23H29N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000017; PUBCHEM CID;
Comment: PrecursorMz=412.20599, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
143.1179	66
171.1491	266
254.063	14
412.2031	999

NAME: Acetophenazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 412.20599
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1
INCHI: InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=FVHDZPDLOWZOOV-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C23H29N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000018; PUBCHEM CID;
Comment: PrecursorMz=412.20599, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 20
70.0651	127
84.0815	24
86.0971	18
98.0868	151
99.1012	11
100.0764	187
113.1078	41
126.116	11
128.0947	34
141.1395	26
143.118	978
171.1495	999
212.0543	14
222.0916	38
239.0753	80
240.085	53
241.0545	15
254.0629	259
282.0937	40
412.2057	126

NAME: Acetophenazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 412.20599
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1
INCHI: InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=FVHDZPDLOWZOOV-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C23H29N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000019; PUBCHEM CID;
Comment: PrecursorMz=412.20599, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 33
56.0501	23
58.0654	17
70.0656	517
72.0442	11
82.066	14
84.0811	59
86.0605	13
86.0977	23
97.077	54
98.086	517
99.0951	16
100.0766	717
112.0997	22
113.1078	84
125.1083	14
126.1158	16
128.0951	86
141.1386	42
143.1185	999
171.15	279
180.083	12
206.0947	49
207.1055	16
211.0463	26
212.0536	86
222.0916	382
226.032	11
236.0535	52
238.0701	22
239.0764	134
240.0812	30
241.0558	36
254.0636	323

NAME: Acetophenazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 412.20599
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1
INCHI: InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=FVHDZPDLOWZOOV-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C23H29N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000020; PUBCHEM CID;
Comment: PrecursorMz=412.20599, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 45
56.0503	65
58.0653	37
70.0656	862
72.0441	33
72.0818	28
74.061	17
82.0665	39
83.0618	20
84.081	76
86.0597	24
86.0977	22
97.0769	130
98.0858	773
99.0925	18
100.0764	999
112.1003	40
113.1079	64
125.1089	10
128.0951	95
141.1381	27
143.1183	422
167.0743	17
171.1491	43
178.0674	14
179.0736	85
180.0809	68
192.082	11
198.0381	47
199.0467	17
204.0815	23
205.0883	12
206.0877	132
207.1029	18
210.041	19
211.0456	140
212.0532	130
222.0915	838
224.0527	43
226.034	25
236.0531	78
238.0698	50
239.0751	77
240.0661	10
241.0549	25
254.0627	150

NAME: Adenosine_Diphosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 428.03735
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])(O[H])1)C([H])(OC([H])(n(c([H])3)c(n2)c(n3)c(N([H])[H])nc([H])2)1)C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H]
INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
INCHIKEY: InChIKey=XTWYTFMLZFPYCI-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C10H15N5O10P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000021; PUBCHEM CID;
Comment: PrecursorMz=428.03735, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
136.0626	77
348.0697	25
428.034	999
428.2112	11

NAME: Adenosine_Diphosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 428.03735
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])(O[H])1)C([H])(OC([H])(n(c([H])3)c(n2)c(n3)c(N([H])[H])nc([H])2)1)C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H]
INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
INCHIKEY: InChIKey=XTWYTFMLZFPYCI-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C10H15N5O10P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000022; PUBCHEM CID;
Comment: PrecursorMz=428.03735, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
97.0292	15
136.0618	999
330.0605	15
348.0705	275
428.0349	59

NAME: Adenosine_Diphosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 428.03735
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])(O[H])1)C([H])(OC([H])(n(c([H])3)c(n2)c(n3)c(N([H])[H])nc([H])2)1)C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H]
INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
INCHIKEY: InChIKey=XTWYTFMLZFPYCI-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H15N5O10P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000023; PUBCHEM CID;
Comment: PrecursorMz=428.03735, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
97.0294	41
136.0623	999
138.0524	14
202.0832	20
232.0811	16
313.1497	12
331.1596	24
348.0685	11

NAME: Adenosine_Diphosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 428.03735
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])(O[H])1)C([H])(OC([H])(n(c([H])3)c(n2)c(n3)c(N([H])[H])nc([H])2)1)C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H]
INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
INCHIKEY: InChIKey=XTWYTFMLZFPYCI-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C10H15N5O10P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000024; PUBCHEM CID;
Comment: PrecursorMz=428.03735, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
97.0297	71
119.0377	21
136.0627	999
178.0745	12

NAME: Adenosine_Diphosphate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 428.03735
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])(O[H])1)C([H])(OC([H])(n(c([H])3)c(n2)c(n3)c(N([H])[H])nc([H])2)1)C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H]
INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
INCHIKEY: InChIKey=XTWYTFMLZFPYCI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C10H15N5O10P2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000025; PUBCHEM CID;
Comment: PrecursorMz=428.03735, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
69.0342	12
97.0291	81
119.0366	93
136.0629	999
137.0468	15
148.064	24

NAME: Adiphenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 312.19647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIKEY: InChIKey=JGOAIQNSOGZNBX-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C20H25NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000026; PUBCHEM CID;
Comment: PrecursorMz=312.19647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
100.1126	11
239.1059	18
312.192	999

NAME: Adiphenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 312.19647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIKEY: InChIKey=JGOAIQNSOGZNBX-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C20H25NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000027; PUBCHEM CID;
Comment: PrecursorMz=312.19647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
72.081	20
100.1124	565
118.123	59
167.0856	870
239.1054	999
312.1947	480

NAME: Adiphenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 312.19647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIKEY: InChIKey=JGOAIQNSOGZNBX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H25NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000028; PUBCHEM CID;
Comment: PrecursorMz=312.19647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
72.0807	38
100.1124	121
118.1232	14
152.0625	51
165.0701	66
166.078	25
167.0841	999
239.106	55

NAME: Adiphenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 312.19647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIKEY: InChIKey=JGOAIQNSOGZNBX-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C20H25NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000029; PUBCHEM CID;
Comment: PrecursorMz=312.19647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 9
72.0808	49
100.1127	53
141.0704	10
151.0548	15
152.0624	419
165.0702	441
166.0785	155
167.0856	999
169.0659	17

NAME: Adiphenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 312.19647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIKEY: InChIKey=JGOAIQNSOGZNBX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C20H25NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000030; PUBCHEM CID;
Comment: PrecursorMz=312.19647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 11
72.0804	32
100.1122	15
115.0546	12
128.0623	38
141.0702	45
151.0551	37
152.0622	957
165.07	999
166.0785	258
167.0864	327
169.0657	38

NAME: Albuterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 240.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])1)c([H])c(c([H])c([H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C13H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000031; PUBCHEM CID;
Comment: PrecursorMz=240.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
148.076	79
158.9648	15
166.0864	128
222.1482	670
240.1586	999

NAME: Albuterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 240.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])1)c([H])c(c([H])c([H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C13H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000032; PUBCHEM CID;
Comment: PrecursorMz=240.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
57.0699	13
120.0803	11
121.0649	21
130.065	16
133.0527	15
148.0755	999
166.0864	119
222.1485	30

NAME: Albuterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 240.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])1)c([H])c(c([H])c([H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C13H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000033; PUBCHEM CID;
Comment: PrecursorMz=240.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 26
55.0188	13
57.0702	82
77.0389	26
79.0543	61
80.0499	36
81.0342	18
91.0549	102
93.0704	100
94.0667	17
103.0545	96
105.0652	15
106.0659	41
107.0484	10
117.058	11
118.0652	77
119.0503	32
120.081	203
121.0651	546
130.0655	341
131.0509	76
133.0525	325
135.068	14
136.0751	24
146.0597	16
147.068	15
148.0759	999

NAME: Albuterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 240.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])1)c([H])c(c([H])c([H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C13H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000034; PUBCHEM CID;
Comment: PrecursorMz=240.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 39
55.0183	82
57.0702	199
65.0377	28
67.0504	12
68.0471	11
77.0389	492
78.0431	19
79.0544	373
80.05	174
81.0344	60
91.0546	999
92.0521	41
93.0698	401
94.066	53
95.0493	141
102.0481	13
103.0545	547
104.049	32
105.0583	130
106.0634	58
107.0493	71
108.0521	14
109.063	10
110.0593	12
117.0574	126
118.0651	179
119.0534	70
120.0797	266
121.0648	726
128.0508	17
130.065	455
131.0524	107
133.0521	554
134.0598	31
135.0679	58
136.0742	11
146.0598	55
147.0678	44
148.0754	161

NAME: Albuterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 240.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])1)c([H])c(c([H])c([H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIKEY: InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C13H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000035; PUBCHEM CID;
Comment: PrecursorMz=240.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 35
53.0398	12
55.0188	40
57.0701	110
65.0384	126
67.0486	13
77.0393	846
78.0447	51
79.0546	194
80.0503	145
81.0367	37
81.0617	13
90.0477	22
91.0549	999
92.0574	59
93.0683	157
94.0633	34
95.0499	234
102.0459	26
103.0549	294
104.0503	85
105.0565	104
106.0575	30
107.0501	99
117.0579	130
118.0652	92
119.0626	31
120.0625	73
121.0653	106
128.0484	11
130.0657	123
131.0527	25
133.0528	135
134.0613	39
135.0685	17
146.0611	38

NAME: Alfentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.26153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
INCHIKEY: InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C21H32N6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000036; PUBCHEM CID;
Comment: PrecursorMz=417.26153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
268.178	43
385.2367	15
417.262	999

NAME: Alfentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.26153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
INCHIKEY: InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C21H32N6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000037; PUBCHEM CID;
Comment: PrecursorMz=417.26153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 11
99.0632	12
150.0917	11
165.1029	42
170.1044	106
197.1295	267
236.151	45
268.177	999
314.1874	144
346.2147	13
385.2368	426
417.263	382

NAME: Alfentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.26153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
INCHIKEY: InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C21H32N6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000038; PUBCHEM CID;
Comment: PrecursorMz=417.26153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 18
94.0654	18
99.0555	162
99.0815	35
122.0972	12
132.0809	106
141.0774	13
150.0909	36
154.1209	10
165.1023	503
170.1038	286
183.1126	101
197.1281	999
236.1507	53
254.1595	50
268.1766	172
286.1535	25
314.1856	575
385.2346	84

NAME: Alfentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.26153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
INCHIKEY: InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C21H32N6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000039; PUBCHEM CID;
Comment: PrecursorMz=417.26153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 33
67.0539	40
69.0698	28
70.0287	26
79.0552	44
80.0495	11
81.0692	29
87.0553	33
94.0655	77
95.0737	36
96.081	24
97.0507	24
99.0566	402
99.0906	18
107.0737	16
108.0824	28
109.0872	47
120.0812	17
122.0958	62
132.0811	280
137.0734	33
137.1084	14
140.1071	21
141.0775	13
150.0876	39
160.1107	18
163.0857	18
165.1026	999
170.1043	89
183.1131	301
197.1284	431
254.1592	13
286.1542	24
314.187	101

NAME: Alfentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 417.26153
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
INCHIKEY: InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C21H32N6O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000040; PUBCHEM CID;
Comment: PrecursorMz=417.26153, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 56
56.0503	55
67.0538	202
68.0493	14
69.0694	103
70.029	159
71.0549	27
77.0388	78
79.0549	163
80.0503	51
81.0679	118
82.0643	39
83.0534	23
85.0418	20
87.0555	83
91.0541	18
93.0663	37
94.0656	364
95.0426	13
95.0727	143
96.0812	98
97.0485	55
97.0702	18
99.0562	692
99.0918	13
104.0511	28
105.0701	21
106.0672	28
107.0741	73
108.0814	120
109.0874	234
110.097	30
111.057	17
112.075	22
112.1131	12
117.0575	17
118.0641	11
120.0804	47
122.0954	164
125.0712	26
126.0909	10
132.0815	530
136.068	18
137.0735	69
137.1087	20
138.0855	11
140.1068	62
141.0758	11
149.0718	22
150.0816	72
154.1219	11
160.1114	29
163.087	52
165.1028	999
170.1054	19
183.1132	269
197.1284	119

NAME: Amfenac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
INCHIKEY: InChIKey=SOYCMDCMZDHQFP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000041; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
210.0898	82
238.0844	284
256.0938	999
256.2611	462

NAME: Amfenac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
INCHIKEY: InChIKey=SOYCMDCMZDHQFP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000042; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
88.0754	18
105.0334	58
132.0435	19
160.0388	49
210.0897	999
238.0848	69
256.2617	334

NAME: Amfenac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
INCHIKEY: InChIKey=SOYCMDCMZDHQFP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000043; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 26
57.07	22
70.0651	33
71.0852	12
77.039	41
88.0764	49
95.05	12
104.0505	69
105.034	87
132.0446	471
144.0576	18
150.055	99
155.0861	20
160.039	41
165.0708	69
167.0738	79
180.0799	16
181.0866	14
182.0961	57
183.0801	27
192.0812	34
193.0728	17
195.0682	257
208.0758	17
209.0838	98
210.091	999
256.2629	31

NAME: Amfenac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
INCHIKEY: InChIKey=SOYCMDCMZDHQFP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000044; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 49
57.0697	33
68.0131	12
70.0653	54
77.0391	644
78.0348	20
88.0764	31
91.054	19
95.0499	157
96.0462	17
104.0502	789
105.0344	308
115.0562	47
116.0611	14
118.0663	11
120.0448	12
128.063	31
129.0691	20
132.0448	999
139.0554	22
140.0596	22
141.07	37
144.0576	49
145.0663	18
150.0553	167
152.0623	78
153.0705	68
154.0737	42
155.086	77
160.0404	17
164.0619	29
165.0707	445
166.0685	89
167.0739	883
168.0591	19
177.0564	18
179.0753	14
180.0814	264
181.0879	78
182.0961	82
183.0774	48
190.0662	35
191.0736	41
192.0809	34
193.083	42
194.0654	21
195.0685	838
208.0759	122
209.0839	209
210.0916	257

NAME: Amfenac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
INCHIKEY: InChIKey=SOYCMDCMZDHQFP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000045; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 46
51.0235	19
68.0136	10
70.0642	16
77.039	999
78.0351	44
91.0546	20
92.0282	16
95.0498	216
96.0452	20
102.0346	16
104.0504	419
105.0343	183
115.055	94
116.0608	13
118.0651	18
120.045	22
127.0548	19
128.0616	50
129.0698	18
132.045	149
139.055	104
140.0581	77
141.0693	25
145.0659	23
150.0534	25
152.0624	94
153.0698	58
154.0714	24
155.0834	16
163.0555	21
164.063	82
165.0707	232
166.0656	269
167.0736	608
168.059	14
177.0566	20
179.0732	32
180.0813	308
181.0861	19
182.0864	12
190.0657	44
191.0751	19
192.0829	14
195.0679	123
208.0757	68
209.0825	22

NAME: Aminophylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)1)C(=O)c(n([H])2)c(nc([H])2)N(C([H])([H])[H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000046; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
124.0507	29
181.072	999
182.0752	32

NAME: Aminophylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)1)C(=O)c(n([H])2)c(nc([H])2)N(C([H])([H])[H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000047; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
69.0442	56
96.0559	169
97.0436	13
124.0506	999
125.0539	27
137.0822	12
142.0616	27
181.0725	419
182.0739	15

NAME: Aminophylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)1)C(=O)c(n([H])2)c(nc([H])2)N(C([H])([H])[H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000048; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 19
67.0284	22
68.0354	18
69.0446	999
70.0465	21
80.0133	11
81.045	26
83.025	91
94.0408	37
95.0244	34
96.0561	865
97.0444	59
108.0544	12
109.0274	183
122.0371	17
124.0511	956
125.0549	27
140.0448	11
142.0622	40
181.0722	29

NAME: Aminophylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)1)C(=O)c(n([H])2)c(nc([H])2)N(C([H])([H])[H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000049; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 21
54.0221	80
55.0297	20
66.022	14
67.0279	88
68.036	49
69.0445	999
70.0456	24
72.0315	14
80.0136	14
81.0434	51
82.0164	57
83.0259	34
94.0409	58
95.0254	39
96.0569	170
97.0463	17
109.028	320
110.0299	10
121.0532	16
122.0372	11
124.052	75

NAME: Aminophylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)1)C(=O)c(n([H])2)c(nc([H])2)N(C([H])([H])[H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIKEY: InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000050; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 28
52.022	10
53.0106	19
54.0211	236
55.0273	38
56.0408	12
57.0457	21
65.0151	12
66.0222	34
67.0296	289
68.0087	14
68.0349	115
69.0448	999
70.0481	34
72.0326	22
79.0309	21
81.0099	86
81.0422	47
82.0178	172
83.0247	26
93.0419	12
94.0393	84
95.0245	37
96.0556	51
109.0281	382
110.0317	18
121.0535	31
122.0394	13
124.0504	18

NAME: Ampicillin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 350.11757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N21)C(C([H])([H])[H])(C([H])([H])[H])SC([H])(C([H])(N([H])C(=O)C([H])(N([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)C(=O)2)1
INCHI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
INCHIKEY: InChIKey=AVKUERGKIZMTKX-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C16H19N3O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000051; PUBCHEM CID;
Comment: PrecursorMz=350.11757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
106.0652	87
160.0426	83
174.0548	47
191.0812	38
192.0477	40
333.0898	30
350.1148	999

NAME: Ampicillin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 350.11757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N21)C(C([H])([H])[H])(C([H])([H])[H])SC([H])(C([H])(N([H])C(=O)C([H])(N([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)C(=O)2)1
INCHI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
INCHIKEY: InChIKey=AVKUERGKIZMTKX-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C16H19N3O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000052; PUBCHEM CID;
Comment: PrecursorMz=350.11757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 27
70.0648	41
79.0537	13
96.044	12
106.0645	999
114.0003	100
114.0385	47
118.0645	31
146.0594	30
160.0416	352
164.0523	114
165.0651	42
174.0536	358
187.0524	15
188.0584	13
192.0465	482
193.0594	31
211.0701	71
215.0471	21
218.0255	42
259.0877	34
261.1026	11
287.0836	16
289.0975	14
305.093	43
305.1452	11
333.0898	26
350.1144	15

NAME: Ampicillin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 350.11757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N21)C(C([H])([H])[H])(C([H])([H])[H])SC([H])(C([H])(N([H])C(=O)C([H])(N([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)C(=O)2)1
INCHI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
INCHIKEY: InChIKey=AVKUERGKIZMTKX-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C16H19N3O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000053; PUBCHEM CID;
Comment: PrecursorMz=350.11757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 32
70.0671	53
74.0087	26
79.0564	46
86.0092	15
87.028	12
91.0566	47
96.0464	20
106.0673	999
114.003	212
114.0399	175
118.0673	179
119.0521	22
121.0132	40
122.0621	16
128.0566	12
130.0672	17
137.043	18
137.0734	41
142.0351	13
146.0622	73
147.0294	36
160.0458	197
162.0407	30
164.0563	110
165.0689	64
174.0571	118
190.0361	15
192.0515	61
200.0965	13
218.03	11
259.0896	10
305.1511	11

NAME: Ampicillin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 350.11757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N21)C(C([H])([H])[H])(C([H])([H])[H])SC([H])(C([H])(N([H])C(=O)C([H])(N([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)C(=O)2)1
INCHI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
INCHIKEY: InChIKey=AVKUERGKIZMTKX-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C16H19N3O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000054; PUBCHEM CID;
Comment: PrecursorMz=350.11757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 34
68.013	22
68.0485	11
70.065	65
74.0067	36
79.0547	188
86.0065	55
87.0265	45
91.0545	133
94.0655	14
96.0444	18
103.0541	16
106.0651	999
114.0004	145
114.0374	273
117.0575	35
118.0651	266
119.0498	19
121.0108	75
122.0598	17
123.0269	12
128.0511	23
130.0649	33
131.0659	13
135.0278	19
137.0423	32
137.0705	33
142.0334	14
146.0599	63
147.0264	50
160.0432	53
162.0376	22
164.0522	22
165.0661	13
174.0484	23

NAME: Ampicillin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 350.11757
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N21)C(C([H])([H])[H])(C([H])([H])[H])SC([H])(C([H])(N([H])C(=O)C([H])(N([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)C(=O)2)1
INCHI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
INCHIKEY: InChIKey=AVKUERGKIZMTKX-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C16H19N3O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000055; PUBCHEM CID;
Comment: PrecursorMz=350.11757, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 38
58.9964	18
68.0136	45
68.0491	23
70.066	90
74.0072	38
77.0395	27
79.0551	533
82.0663	11
86.007	108
87.0276	120
90.0478	32
91.0558	373
94.0664	18
96.046	20
103.0558	54
104.0551	14
106.0664	999
109.0756	13
114.0021	100
114.0389	277
115.0556	13
116.0546	13
117.0587	118
118.0375	21
118.0662	280
119.0539	15
121.0123	135
123.0267	13
128.052	31
130.0668	60
135.028	26
137.0423	23
137.0715	12
146.0616	52
147.0287	46
160.0426	13
162.0412	13
173.0323	18

NAME: Anileridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.22302
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIKEY: InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C22H28N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000056; PUBCHEM CID;
Comment: PrecursorMz=353.22302, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
120.0818	12
353.2232	999

NAME: Anileridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.22302
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIKEY: InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C22H28N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000057; PUBCHEM CID;
Comment: PrecursorMz=353.22302, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 2
120.0808	648
353.222	999

NAME: Anileridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.22302
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIKEY: InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H28N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000058; PUBCHEM CID;
Comment: PrecursorMz=353.22302, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
93.0679	13
103.0547	25
118.0655	10
120.0805	999
353.2225	14

NAME: Anileridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.22302
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIKEY: InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C22H28N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000059; PUBCHEM CID;
Comment: PrecursorMz=353.22302, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
77.0391	17
91.0552	17
93.0664	57
94.0657	24
103.0547	119
118.0655	38
119.0733	18
120.0809	999

NAME: Anileridine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 353.22302
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIKEY: InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C22H28N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000060; PUBCHEM CID;
Comment: PrecursorMz=353.22302, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
77.0391	91
79.0551	25
80.05	13
91.0551	66
92.0508	23
93.064	192
94.0658	80
95.0498	36
103.0548	410
105.0581	13
118.0661	107
119.0735	71
120.081	999
121.0653	24

NAME: Antipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 189.1029
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C11H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000061; PUBCHEM CID;
Comment: PrecursorMz=189.1029, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
189.0986	999

NAME: Antipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 189.1029
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C11H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000062; PUBCHEM CID;
Comment: PrecursorMz=189.1029, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 24
56.05	32
58.0651	45
77.039	10
91.0548	17
96.0672	39
98.0608	11
104.05	75
105.0579	12
106.0657	41
117.0661	29
118.0656	42
120.0811	37
130.0653	53
131.0722	88
132.0796	38
133.0673	20
144.0809	72
145.0683	42
146.0858	92
147.0916	108
161.1075	62
172.0765	19
174.0791	63
189.1003	999

NAME: Antipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 189.1029
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000063; PUBCHEM CID;
Comment: PrecursorMz=189.1029, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 69
55.018	23
55.045	19
56.0501	540
58.0652	307
65.0383	225
68.0499	32
69.0576	78
70.0654	13
77.039	949
78.0463	42
79.0549	177
80.0497	15
81.0454	133
82.0297	11
83.0594	12
90.0456	19
91.0549	285
92.0507	88
93.0332	24
93.0598	66
94.066	62
95.0539	387
96.0425	13
96.0685	171
98.0607	162
102.0472	29
103.0549	226
104.0499	894
105.0329	30
105.0624	137
106.0654	999
107.0633	35
111.0526	15
113.0709	11
115.0545	290
116.0569	34
117.0649	532
118.0656	374
119.0684	45
120.081	191
121.0754	14
127.0539	13
128.0517	63
129.0574	170
130.0652	614
131.0668	645
132.037	11
132.0721	360
133.0551	121
134.0487	35
134.0969	37
143.0733	73
144.0809	245
145.0745	407
146.0843	287
147.0916	391
148.0733	13
149.0715	28
156.0565	16
157.0518	58
158.0557	15
159.0553	36
159.0921	31
160.0993	15
161.1074	39
172.0768	30
173.0712	63
174.0783	129
189.1026	190

NAME: Antipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 189.1029
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C11H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000064; PUBCHEM CID;
Comment: PrecursorMz=189.1029, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 43
51.0244	20
56.0505	297
58.0658	64
65.0387	149
68.0503	14
69.0574	20
77.0397	999
78.0468	66
79.0553	124
80.0508	14
81.046	49
82.0305	13
89.0395	26
90.0458	43
91.0553	186
92.051	40
93.0592	35
94.0664	18
95.0525	256
96.0628	14
98.0615	37
102.0481	52
103.0551	113
104.0508	298
105.0565	33
106.066	242
115.0554	182
116.0573	26
117.0612	129
118.0662	110
119.0646	23
120.0812	18
128.0515	54
129.058	48
130.0664	234
131.0626	239
132.069	87
133.0577	14
143.0742	20
144.0811	35
145.0764	108
146.0724	27
147.092	20

NAME: Antipyrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 189.1029
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
INCHIKEY: InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C11H12N2O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000065; PUBCHEM CID;
Comment: PrecursorMz=189.1029, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 39
51.0243	65
54.0344	11
56.0503	217
58.0655	23
63.0234	11
65.0384	140
66.0401	15
67.0187	10
68.0495	10
76.0312	12
77.0392	999
78.0457	74
79.0542	56
80.0507	11
81.0456	21
82.0292	15
89.0396	65
90.0448	51
91.0547	152
92.0508	26
93.0583	24
95.0508	204
101.0393	11
102.0468	53
103.0543	71
104.0502	171
105.0489	16
106.0646	52
115.0547	127
116.0546	16
117.0588	55
118.0656	59
119.0572	14
128.0509	41
129.0553	12
130.0654	100
131.0611	113
132.0667	20
145.0754	25

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.13387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])4)c(O[H])c(c(c([H])4)1)c(c([H])3)c(c(c([H])c([H])3)2)C([H])(N(C([H])([H])[H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000066; PUBCHEM CID;
Comment: PrecursorMz=268.13387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
219.0803	17
237.0908	84
268.1319	999

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.13387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])4)c(O[H])c(c(c([H])4)1)c(c([H])3)c(c(c([H])c([H])3)2)C([H])(N(C([H])([H])[H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000067; PUBCHEM CID;
Comment: PrecursorMz=268.13387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
191.0861	181
219.0805	508
237.0903	999
268.1326	110

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.13387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])4)c(O[H])c(c(c([H])4)1)c(c([H])3)c(c(c([H])c([H])3)2)C([H])(N(C([H])([H])[H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000068; PUBCHEM CID;
Comment: PrecursorMz=268.13387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
189.0702	36
190.0779	108
191.0851	999
201.0694	27
218.072	18
219.08	399
237.0903	108

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.13387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])4)c(O[H])c(c(c([H])4)1)c(c([H])3)c(c(c([H])c([H])3)2)C([H])(N(C([H])([H])[H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000069; PUBCHEM CID;
Comment: PrecursorMz=268.13387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 12
152.0627	16
165.0707	76
176.0624	13
178.0778	10
189.0702	560
190.0781	754
191.0857	999
200.0627	28
201.0706	60
202.0772	11
218.0726	33
219.0806	106

NAME: Apomorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 268.13387
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])4)c(O[H])c(c(c([H])4)1)c(c([H])3)c(c(c([H])c([H])3)2)C([H])(N(C([H])([H])[H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3
INCHIKEY: InChIKey=VMWNQDUVQKEIOC-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C17H17NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000070; PUBCHEM CID;
Comment: PrecursorMz=268.13387, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 11
152.0623	43
164.0623	11
165.0703	111
176.0628	28
178.0784	11
189.07	999
190.0783	293
191.0859	118
200.0625	57
201.0709	17
219.0793	10

NAME: Apramycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 540.2882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(N([H])[H])C([H])(O[H])C([H])(O[H])C([H])1OC([H])(O2)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O3)C([H])2C([H])([H])C([H])(N([H])[H])C([H])(OC([H])(C([H])(O[H])4)C([H])(N([H])[H])C([H])([H])C([H])(N([H])[H])C([H])(O[H])4)3
INCHI: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1
INCHIKEY: InChIKey=XZNUGFQTQHRASN-XZEBHBPDSA-N
COLLISIONENERGY: 10
FORMULA: C21H41N5O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000071; PUBCHEM CID;
Comment: PrecursorMz=540.2882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
378.185	49
523.2581	11
540.2853	999

NAME: Apramycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 540.2882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(N([H])[H])C([H])(O[H])C([H])(O[H])C([H])1OC([H])(O2)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O3)C([H])2C([H])([H])C([H])(N([H])[H])C([H])(OC([H])(C([H])(O[H])4)C([H])(N([H])[H])C([H])([H])C([H])(N([H])[H])C([H])(O[H])4)3
INCHI: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1
INCHIKEY: InChIKey=XZNUGFQTQHRASN-XZEBHBPDSA-N
COLLISIONENERGY: 20
FORMULA: C21H41N5O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000072; PUBCHEM CID;
Comment: PrecursorMz=540.2882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 30
162.074	22
163.1066	65
180.0838	34
181.0948	23
182.0793	18
199.1078	169
200.0932	11
201.1207	17
217.1177	518
230.1528	10
271.128	145
289.1386	12
295.1299	11
308.1646	23
312.1492	17
313.1393	17
323.1354	12
325.1821	16
326.1688	43
330.1594	15
343.1961	71
344.1829	330
360.174	16
361.2078	210
362.1909	116
378.1862	999
379.222	42
505.2476	14
523.2588	247
540.2864	464

NAME: Apramycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 540.2882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(N([H])[H])C([H])(O[H])C([H])(O[H])C([H])1OC([H])(O2)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O3)C([H])2C([H])([H])C([H])(N([H])[H])C([H])(OC([H])(C([H])(O[H])4)C([H])(N([H])[H])C([H])([H])C([H])(N([H])[H])C([H])(O[H])4)3
INCHI: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1
INCHIKEY: InChIKey=XZNUGFQTQHRASN-XZEBHBPDSA-N
COLLISIONENERGY: 30
FORMULA: C21H41N5O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000073; PUBCHEM CID;
Comment: PrecursorMz=540.2882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 51
72.0446	17
84.0466	22
96.0464	49
98.0617	14
102.0557	15
110.0609	25
111.0444	27
122.0601	14
126.0563	39
128.0706	38
135.0937	14
136.0745	14
140.0703	13
142.0533	15
144.0661	38
145.0929	12
150.0533	10
153.1067	10
162.0758	119
163.1066	136
164.0715	17
168.0699	15
169.0959	13
180.0864	67
181.0975	51
182.0779	19
187.1098	20
199.1076	257
200.0921	70
201.1235	45
217.1185	999
230.1465	11
243.1317	16
253.1186	22
254.1391	10
255.1289	18
271.1281	107
277.1176	10
289.1423	33
290.1502	10
295.1242	31
308.1635	25
312.1506	24
313.1414	47
326.1725	47
330.1619	17
343.1964	23
344.1808	90
361.2032	20
362.1943	25
378.1878	66

NAME: Apramycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 540.2882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(N([H])[H])C([H])(O[H])C([H])(O[H])C([H])1OC([H])(O2)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O3)C([H])2C([H])([H])C([H])(N([H])[H])C([H])(OC([H])(C([H])(O[H])4)C([H])(N([H])[H])C([H])([H])C([H])(N([H])[H])C([H])(O[H])4)3
INCHI: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1
INCHIKEY: InChIKey=XZNUGFQTQHRASN-XZEBHBPDSA-N
COLLISIONENERGY: 40
FORMULA: C21H41N5O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000074; PUBCHEM CID;
Comment: PrecursorMz=540.2882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 76
60.0418	17
68.0474	17
69.0389	11
72.0449	49
74.0608	54
80.0491	13
81.0347	15
82.0349	12
82.0642	19
84.0463	109
86.0609	77
90.0567	36
94.0687	25
96.0446	136
97.0287	11
98.0602	57
99.0467	10
100.0372	13
102.0544	80
108.0469	20
109.0291	12
109.0756	16
110.061	120
111.047	119
114.0585	29
116.0727	18
118.0537	10
122.0586	51
124.0752	20
126.0566	190
128.0723	83
132.0457	16
135.0943	37
136.0788	21
137.0747	11
138.0575	31
139.0817	12
140.0716	44
142.049	30
144.065	125
145.1	50
146.0781	22
150.0564	49
151.0344	10
152.0927	42
153.0986	16
154.0857	21
162.0775	177
163.1077	193
164.0707	43
168.0703	44
172.0981	16
173.0944	17
175.1078	26
180.0848	19
181.0939	58
182.0823	41
187.1169	25
199.1091	295
200.0936	95
201.1207	50
211.1028	14
217.1185	999
225.1194	19
227.1004	12
229.1274	11
241.1142	11
253.1189	50
255.1375	15
259.1281	11
271.1311	92
289.136	35
295.1342	14
308.1565	15
313.1389	36
326.1646	11

NAME: Apramycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 540.2882
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(O1)C([H])(N([H])[H])C([H])(O[H])C([H])(O[H])C([H])1OC([H])(O2)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O3)C([H])2C([H])([H])C([H])(N([H])[H])C([H])(OC([H])(C([H])(O[H])4)C([H])(N([H])[H])C([H])([H])C([H])(N([H])[H])C([H])(O[H])4)3
INCHI: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1
INCHIKEY: InChIKey=XZNUGFQTQHRASN-XZEBHBPDSA-N
COLLISIONENERGY: 50
FORMULA: C21H41N5O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000075; PUBCHEM CID;
Comment: PrecursorMz=540.2882, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 71
60.0426	162
68.0478	190
69.0302	70
70.0641	75
72.0446	341
73.0282	51
74.0596	309
80.051	82
81.0328	183
82.0294	54
82.0642	173
83.0498	76
84.0451	574
85.0331	47
86.0605	589
90.0543	143
94.0653	190
96.0458	712
96.0815	47
97.0301	91
97.0793	40
98.0609	433
99.0457	72
102.056	319
108.0421	74
108.082	130
109.029	74
109.0774	52
110.0601	739
111.0458	339
112.0759	47
114.0565	177
116.0735	253
120.0837	54
122.0634	242
124.0801	123
126.0559	999
127.08	42
128.0725	221
132.0441	66
134.0868	74
135.0936	144
136.0787	143
138.0577	101
140.072	184
142.0491	125
144.0676	440
145.0958	162
146.0798	118
149.0734	42
150.0538	146
151.0833	63
152.0974	132
153.0994	132
154.0841	66
156.0605	51
162.0786	279
163.1043	354
164.0707	135
168.0647	182
172.0966	84
181.099	88
182.0786	60
187.1161	50
199.1087	782
200.0987	148
217.1183	877
225.1194	59
253.1187	74
271.1275	50
313.1355	42

NAME: Betaxolol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 308.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])1)C([H])([H])1)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
INCHIKEY: InChIKey=NWIUTZDMDHAVTP-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C18H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000076; PUBCHEM CID;
Comment: PrecursorMz=308.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
308.2179	999

NAME: Betaxolol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 308.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])1)C([H])([H])1)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
INCHIKEY: InChIKey=NWIUTZDMDHAVTP-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C18H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000077; PUBCHEM CID;
Comment: PrecursorMz=308.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 18
55.0537	15
72.0806	72
74.06	46
98.0964	70
116.1071	164
121.0653	26
133.0653	17
159.081	26
161.0966	45
177.0915	45
189.092	11
212.1283	13
218.154	14
231.1377	27
254.175	15
266.1745	26
290.2116	11
308.219	999

NAME: Betaxolol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 308.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])1)C([H])([H])1)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
INCHIKEY: InChIKey=NWIUTZDMDHAVTP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000078; PUBCHEM CID;
Comment: PrecursorMz=308.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 87
55.0539	425
56.0497	465
57.0696	19
58.0648	74
60.0806	14
67.0539	51
70.0659	10
72.0806	999
74.06	861
77.0392	21
79.0545	68
81.0704	47
84.0817	107
85.0661	20
86.0599	33
86.0978	12
91.0549	260
93.0699	82
95.0494	21
98.0964	707
100.1125	74
103.0549	59
104.0622	18
105.0706	305
107.0493	45
107.0864	28
110.0966	75
115.0548	39
116.0619	18
116.1071	810
117.0703	105
119.0497	22
119.0858	84
120.0567	11
121.0654	845
128.0618	60
128.1074	16
129.0702	82
131.0483	23
131.0858	174
133.0652	576
133.1034	34
135.0807	78
137.0601	11
141.0705	59
142.0778	27
143.0862	59
144.0582	71
145.065	90
145.1019	13
146.0731	23
147.0804	147
148.0758	81
149.0594	11
151.0757	126
155.085	11
157.0657	24
157.1017	24
158.0747	37
159.0806	412
161.0962	232
163.0744	25
163.1122	22
165.0897	29
170.0738	10
171.0801	56
172.0883	29
173.0958	13
175.0747	21
175.1124	55
176.1075	44
177.0912	238
183.0827	14
184.0903	17
185.0964	38
187.11	25
189.091	45
201.1279	14
202.1243	11
203.1057	21
212.1266	43
213.1281	12
219.1377	12
231.1375	20
254.1717	11
266.1731	13
308.2204	77

NAME: Betaxolol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 308.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])1)C([H])([H])1)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
INCHIKEY: InChIKey=NWIUTZDMDHAVTP-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C18H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000079; PUBCHEM CID;
Comment: PrecursorMz=308.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 78
53.0389	15
55.0176	31
55.0543	921
56.0497	929
57.0336	21
57.0695	35
58.0651	149
60.0804	14
65.0382	20
67.0538	125
70.0649	17
71.0753	12
72.0809	832
74.0601	871
77.039	250
79.0546	332
81.0707	63
84.0815	141
86.0603	24
91.0549	999
93.0704	282
95.0495	100
98.0966	269
100.1127	168
103.0551	469
104.0622	125
105.0706	866
107.0499	102
107.0876	23
109.0651	18
110.0969	19
115.055	246
116.0619	125
116.1078	253
117.0704	218
118.0721	22
119.0457	28
119.0861	103
120.06	37
121.0654	882
127.0551	19
128.063	215
129.0706	214
130.0774	35
131.0461	64
131.0853	179
132.0577	27
133.0654	500
134.0746	12
135.081	42
141.0706	161
142.0781	68
143.0864	42
144.0578	169
145.0649	131
146.0744	27
147.0808	85
148.0762	92
151.0758	72
152.0631	13
153.0704	25
154.0792	15
155.0864	18
157.0662	60
158.0756	39
159.0807	162
160.0826	14
161.0956	51
163.1059	11
165.0721	17
169.0662	22
170.0767	11
171.0822	36
172.0875	15
175.0997	19
177.0937	21
183.0814	18
185.0971	11

NAME: Betaxolol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 308.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])1)C([H])([H])1)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
INCHIKEY: InChIKey=NWIUTZDMDHAVTP-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000080; PUBCHEM CID;
Comment: PrecursorMz=308.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 60
53.0391	28
55.0174	21
55.0541	714
56.0495	611
57.0336	20
57.0692	15
58.0646	158
65.038	48
67.0533	81
70.0655	11
72.0809	298
74.0603	358
77.039	564
78.0474	27
79.0548	406
81.0702	25
84.0812	85
91.055	999
93.0703	162
95.0497	200
98.0971	45
100.1127	66
102.047	22
103.0547	613
104.0628	117
105.0707	447
107.0505	78
109.0665	12
115.0548	384
116.0624	151
116.1098	25
117.0701	139
118.0647	19
119.0476	13
119.0869	26
120.0622	25
121.0654	269
127.0544	27
128.0625	255
129.0707	132
130.0757	23
131.0514	73
131.0898	21
132.0602	21
133.0649	102
141.0705	151
142.0777	29
143.0821	14
144.0576	106
145.0644	103
147.0807	19
148.0765	17
152.0644	13
153.0714	24
155.0841	11
157.0645	42
158.0747	13
159.0806	25
169.0665	12
171.0842	13

NAME: Boldenone_Undecylenate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.33699
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C(C([H])([H])[H])14)(C(C([H])(C([H])([H])C4([H])[H])2)([H])C(C([H])([H])C(=C([H])3)C2(C([H])([H])[H])C(=C(C(=O)3)[H])[H])([H])[H])C(C(C1(OC(C(C(C([H])([H])C([H])([H])C([H])([H])C(C(C(C([H])=C([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])([H])[H]
INCHI: InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1
INCHIKEY: InChIKey=AHMMSNQYOPMLSX-KEZAGTACSA-N
COLLISIONENERGY: 10
FORMULA: C30H44O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000081; PUBCHEM CID;
Comment: PrecursorMz=453.33699, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
135.116	48
149.1316	17
167.1418	15
269.187	266
287.1977	35
453.3312	999

NAME: Boldenone_Undecylenate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.33699
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C(C([H])([H])[H])14)(C(C([H])(C([H])([H])C4([H])[H])2)([H])C(C([H])([H])C(=C([H])3)C2(C([H])([H])[H])C(=C(C(=O)3)[H])[H])([H])[H])C(C(C1(OC(C(C(C([H])([H])C([H])([H])C([H])([H])C(C(C(C([H])=C([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])([H])[H]
INCHI: InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1
INCHIKEY: InChIKey=AHMMSNQYOPMLSX-KEZAGTACSA-N
COLLISIONENERGY: 20
FORMULA: C30H44O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000082; PUBCHEM CID;
Comment: PrecursorMz=453.33699, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 31
67.053	142
69.0688	13
79.0537	14
81.0697	122
83.0849	37
85.0646	41
93.0692	79
95.0845	17
99.0801	22
107.0853	82
109.1004	21
121.0643	371
121.1057	39
123.1163	14
133.0646	27
135.1157	999
147.0816	139
147.1177	57
149.1316	486
159.0795	37
161.0884	14
161.1305	79
167.142	66
173.0953	184
179.1421	12
187.1102	63
213.1255	16
269.1869	651
287.1982	151
435.3244	14
453.3322	137

NAME: Boldenone_Undecylenate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.33699
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C(C([H])([H])[H])14)(C(C([H])(C([H])([H])C4([H])[H])2)([H])C(C([H])([H])C(=C([H])3)C2(C([H])([H])[H])C(=C(C(=O)3)[H])[H])([H])[H])C(C(C1(OC(C(C(C([H])([H])C([H])([H])C([H])([H])C(C(C(C([H])=C([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])([H])[H]
INCHI: InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1
INCHIKEY: InChIKey=AHMMSNQYOPMLSX-KEZAGTACSA-N
COLLISIONENERGY: 30
FORMULA: C30H44O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000083; PUBCHEM CID;
Comment: PrecursorMz=453.33699, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 38
55.0538	22
67.054	287
69.0694	55
79.0549	82
81.0703	298
83.0859	98
85.0655	72
91.0557	21
93.0703	235
95.0862	56
97.0663	17
97.1017	18
99.0809	34
105.0709	33
107.086	268
109.1025	33
119.0866	17
121.065	801
121.1026	83
123.1179	13
133.065	29
133.1012	25
135.0789	53
135.1172	999
145.0644	12
147.0803	143
147.1171	155
149.133	295
159.0806	50
161.0941	29
161.1326	80
167.1452	11
173.0963	219
179.1433	14
187.112	56
199.1107	10
213.1287	17
269.1887	52

NAME: Boldenone_Undecylenate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.33699
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C(C([H])([H])[H])14)(C(C([H])(C([H])([H])C4([H])[H])2)([H])C(C([H])([H])C(=C([H])3)C2(C([H])([H])[H])C(=C(C(=O)3)[H])[H])([H])[H])C(C(C1(OC(C(C(C([H])([H])C([H])([H])C([H])([H])C(C(C(C([H])=C([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])([H])[H]
INCHI: InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1
INCHIKEY: InChIKey=AHMMSNQYOPMLSX-KEZAGTACSA-N
COLLISIONENERGY: 40
FORMULA: C30H44O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000084; PUBCHEM CID;
Comment: PrecursorMz=453.33699, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 37
55.0542	76
67.0541	356
69.07	101
77.0386	25
79.0548	193
81.0703	407
83.086	109
85.0658	64
91.0553	69
93.0706	380
95.0861	72
97.065	17
97.1041	16
99.0817	22
105.0709	76
107.0862	346
109.1017	28
119.0856	48
121.0654	999
121.1095	34
133.0638	17
133.1008	38
135.0724	30
135.1171	589
145.068	34
145.1014	17
147.0795	89
147.0954	54
147.119	98
149.1332	104
158.0732	16
159.0809	49
161.091	17
161.117	16
161.1349	22
173.0969	148
187.1121	23

NAME: Boldenone_Undecylenate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.33699
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C(C([H])([H])[H])14)(C(C([H])(C([H])([H])C4([H])[H])2)([H])C(C([H])([H])C(=C([H])3)C2(C([H])([H])[H])C(=C(C(=O)3)[H])[H])([H])[H])C(C(C1(OC(C(C(C([H])([H])C([H])([H])C([H])([H])C(C(C(C([H])=C([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])([H])[H]
INCHI: InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1
INCHIKEY: InChIKey=AHMMSNQYOPMLSX-KEZAGTACSA-N
COLLISIONENERGY: 50
FORMULA: C30H44O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000085; PUBCHEM CID;
Comment: PrecursorMz=453.33699, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 41
55.0546	126
57.0697	11
67.0539	400
69.07	126
77.039	74
79.0547	328
81.0701	441
83.0865	79
85.0658	46
91.055	186
93.0706	451
95.0476	17
95.0861	87
97.0658	15
99.081	13
103.0549	13
105.0705	134
107.0863	298
109.0644	11
109.1018	20
115.0546	11
117.0703	21
119.0857	67
121.0653	999
121.1119	10
131.0862	15
133.0622	13
133.0965	30
135.0737	29
135.1172	258
145.0669	44
145.1042	27
147.0836	92
147.1179	55
149.1329	24
155.0886	11
158.0723	34
159.0816	36
161.0962	17
171.0813	11
173.0968	72

NAME: Bumetanide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 365.11723
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])1)c([H])c(S(=O)(=O)N([H])[H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIKEY: InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C17H20N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000086; PUBCHEM CID;
Comment: PrecursorMz=365.11723, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
240.1376	45
284.1273	62
348.0895	22
365.1155	999

NAME: Bumetanide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 365.11723
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])1)c([H])c(S(=O)(=O)N([H])[H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIKEY: InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C17H20N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000087; PUBCHEM CID;
Comment: PrecursorMz=365.11723, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 22
108.0457	16
152.035	22
156.0822	40
169.0665	21
181.0663	11
183.0693	59
184.077	465
196.0772	45
198.0927	34
212.1451	112
238.1234	47
239.1308	42
240.139	999
242.0821	72
248.0389	22
256.1321	11
266.1181	108
283.121	65
284.1287	297
292.0277	103
348.0927	35
365.1193	66

NAME: Bumetanide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 365.11723
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])1)c([H])c(S(=O)(=O)N([H])[H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIKEY: InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H20N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000088; PUBCHEM CID;
Comment: PrecursorMz=365.11723, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 49
57.0696	33
108.0448	59
128.0622	14
129.0703	60
139.0538	11
141.0698	101
152.035	67
153.07	51
155.072	12
156.0811	747
157.0668	12
166.0651	81
167.0741	23
168.0656	47
169.0656	129
170.0962	91
171.0802	34
180.0824	23
181.0652	49
182.0605	60
183.068	425
184.0755	999
185.0754	25
195.0683	96
196.0758	581
197.0788	45
198.0917	91
200.0718	15
208.0805	13
209.0835	30
210.0543	46
210.0914	21
212.1438	263
224.0698	16
224.1064	10
225.0548	38
227.0572	28
229.0262	12
229.0719	26
238.1225	140
239.1289	18
240.0651	260
240.1382	184
242.0807	190
248.1063	11
256.1315	52
266.1169	87
283.1187	14
284.1277	21

NAME: Bumetanide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 365.11723
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])1)c([H])c(S(=O)(=O)N([H])[H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIKEY: InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C17H20N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000089; PUBCHEM CID;
Comment: PrecursorMz=365.11723, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 47
57.0695	23
91.0551	12
108.0452	19
115.0548	31
124.0404	17
128.0623	75
129.0706	139
139.0545	76
140.0523	11
141.0702	155
145.0656	21
152.0562	42
153.0699	66
154.066	41
155.059	54
156.0812	999
157.0675	13
164.0345	15
166.0656	126
167.0719	58
168.061	135
169.0668	96
170.0952	50
171.0804	13
180.0815	20
181.0654	34
182.0614	80
183.0682	448
184.0762	248
185.0649	20
194.0639	17
195.0684	152
196.0761	635
197.079	30
198.0905	15
200.0712	18
208.075	32
209.0844	29
210.0698	38
212.1431	23
224.0818	11
225.0547	24
227.0582	19
229.0293	16
238.1207	14
240.0652	259
242.0793	21

NAME: Bumetanide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 365.11723
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])1)c([H])c(S(=O)(=O)N([H])[H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIKEY: InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C17H20N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000090; PUBCHEM CID;
Comment: PrecursorMz=365.11723, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 53
57.0701	14
78.0376	16
80.0502	14
91.0549	38
96.0455	11
103.054	12
104.0501	10
115.0558	164
116.0562	25
117.0625	18
124.0408	19
127.0552	66
128.0631	351
129.0712	253
130.0656	44
131.0512	11
139.0553	313
140.0538	63
141.0707	300
145.0662	119
149.0485	11
151.0562	14
152.0629	90
153.0688	59
154.0667	162
155.0581	138
156.0819	999
157.0675	12
164.0381	14
165.0703	18
166.066	152
167.0727	156
168.06	492
169.0669	161
170.0893	31
178.072	15
179.0712	14
180.0813	35
181.0665	53
182.0626	109
183.0699	545
184.077	77
185.0611	20
194.0623	96
195.0694	129
196.0773	571
197.0739	16
200.0708	14
208.0774	58
210.0718	20
222.0603	14
227.0591	13
240.0665	176

NAME: Buprenorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 468.3115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
INCHIKEY: InChIKey=RMRJXGBAOAMLHD-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C29H41NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000091; PUBCHEM CID;
Comment: PrecursorMz=468.3115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
468.3082	999

NAME: Buprenorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 468.3115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
INCHIKEY: InChIKey=RMRJXGBAOAMLHD-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C29H41NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000092; PUBCHEM CID;
Comment: PrecursorMz=468.3115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 1
468.3077	999

NAME: Buprenorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 468.3115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
INCHIKEY: InChIKey=RMRJXGBAOAMLHD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C29H41NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000093; PUBCHEM CID;
Comment: PrecursorMz=468.3115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
396.2223	13
414.2641	23
468.3083	999

NAME: Buprenorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 468.3115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
INCHIKEY: InChIKey=RMRJXGBAOAMLHD-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C29H41NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000094; PUBCHEM CID;
Comment: PrecursorMz=468.3115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 34
55.0557	49
83.0875	20
84.0827	48
101.0984	49
187.0781	34
199.0783	11
211.0791	20
223.0796	15
225.0934	16
237.0948	16
239.1081	19
241.1004	14
243.1058	33
251.1093	11
253.1016	16
265.125	18
267.107	23
268.1145	16
269.1215	11
281.1416	12
297.1503	11
312.1637	13
324.1637	18
326.1789	19
338.1796	28
339.1888	10
340.1936	16
352.197	13
368.2207	23
370.2072	30
396.2242	165
414.2688	117
426.2697	11
468.3142	999

NAME: Buprenorphine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 468.3115
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
INCHIKEY: InChIKey=RMRJXGBAOAMLHD-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C29H41NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000095; PUBCHEM CID;
Comment: PrecursorMz=468.3115, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 267
55.0556	674
56.0513	60
57.0712	95
58.0657	18
59.0503	18
67.0548	27
69.0709	91
70.0663	21
71.0456	24
71.0626	33
71.0772	29
79.0562	20
81.072	44
82.0669	23
83.0874	458
84.0826	533
85.0661	21
85.1037	59
91.0561	29
93.0728	31
95.0517	12
95.0886	30
96.0845	12
97.0675	46
98.0979	64
99.0843	51
100.1159	16
101.0982	441
105.0729	41
107.0868	27
108.0832	12
109.0669	44
109.1041	14
110.0965	24
111.0802	15
111.12	21
112.1138	79
115.0566	18
117.0719	23
119.0868	23
121.0663	64
121.1049	12
123.0438	29
123.0825	87
123.1214	31
125.0965	15
128.062	10
129.0764	22
131.0467	14
131.0866	55
133.0649	13
133.103	20
134.0893	15
135.0831	58
136.09	14
137.0574	11
137.0979	59
140.1108	12
141.0725	35
143.0529	31
143.0887	10
144.066	14
145.0677	41
146.0671	13
147.0463	49
147.086	19
148.0768	15
149.0625	29
149.0801	20
149.096	38
150.1011	11
151.1132	30
153.07	33
155.0874	17
157.0679	69
158.0868	19
159.083	81
160.0728	21
161.0633	93
161.104	15
162.0557	33
162.0722	24
162.0983	26
163.0904	39
164.0742	21
165.0727	60
166.0854	23
167.0987	71
169.0702	56
171.0608	33
171.0816	16
172.0718	12
173.0626	144
173.115	14
174.0809	26
174.1083	15
175.0776	69
176.0756	45
177.0869	38
178.0833	20
179.0895	43
180.0919	12
181.0705	91
181.1103	13
182.0729	23
183.0822	60
184.0549	235
185.0638	112
185.1082	13
186.0782	39
187.0779	385
188.0753	48
189.0829	50
190.0897	78
190.1304	12
191.0867	68
192.0921	11
193.0809	158
194.0759	26
195.0834	118
196.0875	30
197.0804	161
198.0757	51
199.0785	138
200.0805	39
201.0885	52
202.0884	132
203.0893	62
204.111	56
205.0967	53
205.1595	17
206.0825	21
207.0852	109
208.0833	35
209.0957	98
210.0715	65
211.0784	355
212.084	87
213.0919	102
214.0894	49
215.098	67
216.1101	84
217.0984	70
218.0812	38
218.1311	18
219.092	133
220.0927	34
221.0978	158
222.0791	28
223.0803	285
224.0874	78
225.0925	324
226.0966	59
227.089	121
228.0983	59
229.0985	57
230.1166	40
231.095	47
232.093	35
233.101	57
234.0922	33
235.0905	119
236.0864	81
237.0934	228
238.0972	92
239.1075	255
240.0863	124
241.0981	142
242.1006	91
243.106	235
244.1195	58
245.1077	93
246.1045	17
247.1117	90
248.0995	26
249.0991	98
250.104	58
251.1071	131
252.0964	99
253.0982	205
254.1131	53
255.1072	117
256.1203	122
257.1218	40
258.1221	19
259.1156	29
260.1268	13
261.116	45
262.1053	40
263.1124	105
264.1145	40
265.1229	135
266.1171	84
267.1059	335
268.1189	105
269.1201	92
270.1207	50
271.1306	30
273.1291	31
275.1118	18
276.1172	19
277.1246	51
278.128	39
279.1331	87
280.1329	55
281.133	104
282.1377	65
283.1352	44
284.1342	41
285.1367	17
286.1441	16
289.1277	18
290.1323	15
291.1388	49
292.1391	29
293.14	37
294.1491	35
295.1394	71
296.1435	73
297.1504	56
298.1486	70
299.1335	16
303.1551	11
305.1519	16
306.1531	31
307.1541	33
308.1644	62
309.1536	27
310.1517	49
311.1636	29
312.1632	54
319.1718	15
320.1672	12
321.1784	27
322.1772	22
323.1681	16
324.165	169
325.1583	12
326.1799	71
334.1804	12
335.1976	17
336.2003	37
337.192	15
338.1801	202
339.191	30
340.1933	75
342.1731	191
351.2008	15
352.1938	90
353.2188	18
354.1795	65
356.1893	12
364.2311	28
366.2105	27
367.2169	18
368.2211	154
370.2051	125
378.2069	19
380.2247	15
382.2462	14
394.2453	10
396.2221	999
408.2572	14
410.2377	26
414.2705	202
426.2733	13
468.3151	598

NAME: Buspirone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 386.25572
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
INCHIKEY: InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C21H31N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000096; PUBCHEM CID;
Comment: PrecursorMz=386.25572, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
386.2543	999

NAME: Buspirone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 386.25572
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
INCHIKEY: InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C21H31N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000097; PUBCHEM CID;
Comment: PrecursorMz=386.25572, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
122.0719	53
222.1479	12
386.254	999

NAME: Buspirone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 386.25572
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
INCHIKEY: InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C21H31N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000098; PUBCHEM CID;
Comment: PrecursorMz=386.25572, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 17
98.0965	18
109.0643	13
109.1025	17
122.0712	999
123.0813	11
140.108	14
148.0865	114
150.1024	152
152.1067	100
168.1018	64
180.1017	80
198.1128	14
222.1479	183
265.1893	184
291.2047	13
343.2122	19
386.2549	505

NAME: Buspirone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 386.25572
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
INCHIKEY: InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C21H31N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000099; PUBCHEM CID;
Comment: PrecursorMz=386.25572, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 24
67.0533	12
72.0808	14
80.0499	29
81.0702	39
95.0601	50
95.0863	59
96.0536	14
98.0971	67
109.0651	83
109.1018	93
122.0712	999
123.0807	60
124.1126	15
126.0899	11
133.0648	15
140.1065	65
148.0867	213
150.1017	121
152.107	197
168.1022	111
180.1011	70
198.1118	14
222.1486	87
265.1897	50

NAME: Buspirone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 386.25572
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
INCHIKEY: InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C21H31N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000100; PUBCHEM CID;
Comment: PrecursorMz=386.25572, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 37
55.0538	16
56.0481	12
67.053	63
72.0804	30
78.0346	21
79.0291	29
79.0542	28
80.0495	110
81.0433	30
81.0699	171
84.0805	13
95.0602	148
95.086	191
96.0536	56
97.0388	52
98.096	92
105.0457	11
106.039	29
107.0837	18
108.0556	19
109.0645	249
109.101	141
110.0956	12
120.0547	27
122.0704	999
123.0799	103
124.1126	16
126.0904	24
131.0609	10
133.0632	53
140.1063	73
148.0859	220
150.0997	70
152.106	114
168.0999	48
180.0984	20
222.1474	10

NAME: Cholesterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.36281
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C27H46O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000101; PUBCHEM CID;
Comment: PrecursorMz=387.36281, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
331.1329	161
346.2483	24
369.2455	15
369.3449	55
387.1943	999
387.3412	190

NAME: Cholesterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.36281
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C27H46O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000102; PUBCHEM CID;
Comment: PrecursorMz=387.36281, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 12
83.0481	32
101.0619	13
175.0149	102
231.0792	61
275.0679	108
331.1319	999
351.2957	19
369.243	23
369.3481	39
387.1996	124
387.2594	22
387.3363	35

NAME: Cholesterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.36281
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C27H46O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000103; PUBCHEM CID;
Comment: PrecursorMz=387.36281, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 11
57.0705	37
71.0493	78
81.0675	38
83.0529	143
101.063	37
147.1185	31
175.0155	999
227.0437	62
231.0715	72
275.0667	130
331.1326	130

NAME: Cholesterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.36281
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C27H46O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000104; PUBCHEM CID;
Comment: PrecursorMz=387.36281, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 11
57.0703	118
71.0507	80
77.0414	73
83.0496	99
91.0551	58
93.0717	89
105.0679	49
119.0848	52
129.0713	58
147.119	85
175.0177	999

NAME: Cholesterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.36281
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
INCHIKEY: InChIKey=HVYWMOMLDIMFJA-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C27H46O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000105; PUBCHEM CID;
Comment: PrecursorMz=387.36281, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 11
57.0687	188
77.0379	465
83.0445	269
91.0583	179
95.0507	135
98.9892	113
105.07	232
119.0928	131
128.0657	161
147.1204	132
175.0132	999

NAME: Cromolyn; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 469.0772
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1
INCHI: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIKEY: InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C23H16O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000106; PUBCHEM CID;
Comment: PrecursorMz=469.0772, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
207.0294	10
245.0441	32
263.0542	61
451.0654	238
469.0755	999

NAME: Cromolyn; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 469.0772
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1
INCHI: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIKEY: InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C23H16O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000107; PUBCHEM CID;
Comment: PrecursorMz=469.0772, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
57.0328	12
207.0285	569
217.05	12
233.0434	49
245.0434	999
263.0539	901
451.0655	203
469.0837	78

NAME: Cromolyn; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 469.0772
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1
INCHI: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIKEY: InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C23H16O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000108; PUBCHEM CID;
Comment: PrecursorMz=469.0772, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 17
57.0332	24
121.0649	11
131.0499	10
147.0443	33
149.0593	22
163.0389	18
171.0438	15
173.0591	17
175.0396	11
205.0486	21
206.0208	27
207.0276	999
217.0479	88
219.0268	23
233.0438	51
245.0427	608
263.0545	62

NAME: Cromolyn; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 469.0772
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1
INCHI: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIKEY: InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C23H16O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000109; PUBCHEM CID;
Comment: PrecursorMz=469.0772, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 29
57.0332	28
68.9971	19
103.0545	33
107.0497	13
115.0554	16
117.0704	12
121.0652	42
131.0499	39
137.0228	19
145.0656	17
147.0441	60
149.0585	43
161.0584	14
163.0388	123
171.0435	34
173.0591	29
175.0389	23
179.0348	25
189.0551	10
199.0385	16
201.0558	15
205.0484	42
206.0207	100
207.028	999
215.0336	14
217.0485	96
219.0281	36
233.0426	21
245.0431	185

NAME: Cromolyn; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 469.0772
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1
INCHI: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIKEY: InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C23H16O11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000110; PUBCHEM CID;
Comment: PrecursorMz=469.0772, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 49
57.0335	37
68.9972	79
77.0387	44
79.0547	27
89.0389	61
91.0548	30
93.0331	14
93.0691	14
95.0487	22
103.055	132
105.0343	20
105.0705	23
107.0501	53
111.0453	34
115.0545	66
117.0339	17
117.071	28
119.0486	11
121.0651	61
127.0541	11
131.05	84
133.029	22
134.0358	11
135.0451	20
137.0236	114
143.05	21
145.0281	63
145.0642	30
147.0445	99
149.0592	44
155.0487	13
158.0357	12
161.0589	27
163.0388	480
171.0445	49
173.0596	34
175.039	43
178.0261	64
179.034	84
189.0549	10
191.0331	13
199.0384	15
205.0506	44
206.0206	261
207.0278	999
215.0336	22
217.0486	54
219.0277	53
245.0433	41

NAME: Cymarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 549.30647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]
INCHI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
INCHIKEY: InChIKey=XQCGNURMLWFQJR-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C30H44O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000111; PUBCHEM CID;
Comment: PrecursorMz=549.30647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 11
113.0587	26
145.084	43
323.1994	94
325.2148	18
341.2096	106
351.196	45
359.2207	344
369.2045	375
387.2164	531
405.2273	600
549.3052	999

NAME: Cymarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 549.30647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]
INCHI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
INCHIKEY: InChIKey=XQCGNURMLWFQJR-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C30H44O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000112; PUBCHEM CID;
Comment: PrecursorMz=549.30647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 23
69.0335	111
95.0501	43
113.0602	384
145.0848	267
153.0546	52
155.0707	98
171.1158	15
175.1471	18
187.1492	47
263.1721	14
277.1935	22
295.2067	14
305.1881	30
307.2009	19
323.1997	565
325.2146	103
333.1824	73
341.2105	697
351.1937	614
359.2209	652
369.2054	999
387.2171	166
405.2246	27

NAME: Cymarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 549.30647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]
INCHI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
INCHIKEY: InChIKey=XQCGNURMLWFQJR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C30H44O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000113; PUBCHEM CID;
Comment: PrecursorMz=549.30647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 82
59.049	15
67.0543	30
69.0338	421
85.066	22
87.0457	21
95.05	194
109.0633	22
113.0604	999
119.0856	32
121.1059	10
125.0587	36
127.0737	26
131.0856	14
133.1018	15
135.0806	17
137.0933	22
143.0823	22
145.0872	230
147.1186	19
153.0541	275
155.0711	113
157.1009	26
159.0816	21
159.1187	15
161.0934	14
167.0744	17
169.102	22
171.1157	106
173.0979	11
173.129	25
175.1497	36
179.1023	12
181.0984	18
183.115	23
185.1363	47
187.1489	145
189.1232	38
195.1172	29
197.1337	43
199.1454	13
201.0919	14
201.1216	17
201.137	12
201.1602	18
203.1037	10
205.1181	11
211.1115	11
211.1451	33
213.1271	12
215.1381	21
217.1198	28
219.1326	11
221.1323	18
227.1351	14
229.1203	13
229.1595	12
235.1381	23
239.1758	14
249.1632	13
259.1471	13
261.1586	23
263.1777	59
273.1549	12
277.1895	75
279.1711	10
279.1988	21
281.1751	12
287.1725	45
289.1883	17
295.2104	42
305.1917	109
307.2002	42
315.1729	22
321.1941	11
323.2004	674
325.2134	63
333.1868	166
339.1931	14
341.2092	310
351.1958	561
359.218	99
369.206	228

NAME: Cymarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 549.30647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]
INCHI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
INCHIKEY: InChIKey=XQCGNURMLWFQJR-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C30H44O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000114; PUBCHEM CID;
Comment: PrecursorMz=549.30647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 104
57.034	19
59.0495	51
67.0533	76
69.0335	773
71.0503	41
73.0665	11
79.0546	13
83.0516	10
85.0659	68
87.0447	55
91.054	20
93.0702	26
95.0502	402
95.0882	20
101.0629	19
105.0694	27
107.087	22
109.0642	43
113.0602	999
117.0709	20
119.086	57
121.1053	17
125.058	148
127.0743	45
129.0687	14
131.0854	40
133.0632	16
133.1008	31
135.0797	23
137.0595	23
137.0862	11
137.0992	18
141.0709	22
143.0859	48
145.0958	169
147.0794	17
153.0545	195
153.0965	11
155.073	113
157.1012	36
159.0815	55
159.1169	41
161.097	39
163.0764	11
163.1115	17
167.0824	23
169.1012	47
171.1148	135
172.1272	11
173.0977	21
173.1139	11
173.1312	23
175.1495	20
177.0947	26
179.0997	16
181.1001	21
183.1203	44
185.1328	70
187.1146	10
187.1473	98
189.1239	25
195.1159	35
197.135	55
199.1068	16
199.1392	36
201.0869	11
201.1632	24
203.1073	28
205.1208	13
207.1109	22
209.13	45
211.1473	49
213.1386	21
215.1081	16
215.1451	19
217.122	20
219.116	15
221.1324	30
223.1483	16
227.105	15
229.1238	22
229.1613	18
231.1086	12
235.1441	38
237.1354	12
237.1606	28
245.1317	10
249.1586	41
259.1469	11
261.1609	14
263.1725	51
273.1606	13
277.1923	84
287.1791	41
291.1763	17
295.2007	29
305.1852	90
307.1973	26
315.1671	27
323.1991	218
333.1806	72
341.2123	27
351.1931	94
369.209	18

NAME: Cymarin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 549.30647
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]
INCHI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
INCHIKEY: InChIKey=XQCGNURMLWFQJR-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C30H44O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000115; PUBCHEM CID;
Comment: PrecursorMz=549.30647, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 113
57.0311	27
57.07	26
59.05	124
67.0546	212
69.0335	999
69.069	13
71.0493	95
73.0646	38
77.043	13
79.0551	41
81.0692	31
83.0501	41
85.0653	103
87.0459	97
91.054	78
93.0683	39
95.0493	632
95.0875	23
97.0648	11
101.0599	22
105.0696	75
107.0844	35
109.0632	68
111.0477	11
113.0599	615
117.0714	63
119.0865	137
121.0622	23
121.1031	25
125.0604	335
127.0752	34
128.0577	11
129.0713	63
131.0875	88
133.0606	12
133.1022	64
135.043	11
135.0796	33
137.0614	16
139.0753	20
141.069	38
142.0776	18
143.0851	88
145.0597	12
145.1007	198
147.0794	12
147.1221	36
149.1027	11
153.0549	113
155.0796	118
157.101	73
159.08	75
159.1165	45
161.0956	30
163.0745	20
165.0698	11
167.0869	39
169.104	55
171.1181	153
172.1162	15
173.0927	15
173.127	42
175.1137	14
177.0894	18
179.0959	39
181.101	46
183.0742	11
183.1162	72
185.0907	11
185.131	72
187.1076	16
187.147	58
189.1204	29
193.1048	31
194.1173	11
195.1166	56
197.1291	52
199.1101	28
199.1501	22
201.1099	16
201.1644	24
203.1074	12
205.1038	15
207.1105	28
209.1332	35
211.1051	21
211.1513	64
213.1328	23
217.1187	22
219.1127	11
221.1338	36
223.1416	30
227.114	21
229.1184	15
233.131	33
234.1242	14
235.1479	40
245.1329	17
249.1259	14
249.1619	18
259.1439	13
261.1372	11
261.1619	13
263.1362	21
263.1822	31
267.1349	10
277.149	13
277.1743	17
277.1918	14
287.1768	23
295.1887	20
305.1932	35
323.2025	26

NAME: Daunorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.18709
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])(O[H])C(=O)C([H])([H])[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIKEY: InChIKey=STQGQHZAVUOBTE-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C27H29NO10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000116; PUBCHEM CID;
Comment: PrecursorMz=528.18709, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 6
130.087	87
321.0739	319
363.085	509
381.0945	999
399.1056	313
528.1819	547

NAME: Daunorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.18709
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])(O[H])C(=O)C([H])([H])[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIKEY: InChIKey=STQGQHZAVUOBTE-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C27H29NO10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000117; PUBCHEM CID;
Comment: PrecursorMz=528.18709, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
86.0612	19
113.0605	30
130.0869	116
321.0734	999
363.0849	521
381.0971	14

NAME: Daunorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.18709
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])(O[H])C(=O)C([H])([H])[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIKEY: InChIKey=STQGQHZAVUOBTE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C27H29NO10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000118; PUBCHEM CID;
Comment: PrecursorMz=528.18709, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
72.0454	18
86.0612	50
113.0604	39
130.0868	61
306.0492	34
321.0727	999
363.0852	121

NAME: Daunorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.18709
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])(O[H])C(=O)C([H])([H])[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIKEY: InChIKey=STQGQHZAVUOBTE-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C27H29NO10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000119; PUBCHEM CID;
Comment: PrecursorMz=528.18709, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 15
69.0339	14
71.0495	12
72.0453	37
86.0614	107
95.0507	10
113.0608	46
121.0657	20
130.0876	42
135.0451	23
293.0797	34
303.0634	20
306.0506	417
321.0739	999
348.0618	14
363.0861	19

NAME: Daunorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.18709
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])(O[H])C(=O)C([H])([H])[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIKEY: InChIKey=STQGQHZAVUOBTE-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C27H29NO10
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000120; PUBCHEM CID;
Comment: PrecursorMz=528.18709, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 30
58.0655	14
60.0447	11
69.0337	19
71.0505	25
72.0453	50
86.0614	150
95.0506	16
105.0343	12
113.0614	34
121.0655	63
130.0869	17
133.0289	16
135.045	81
157.0285	11
185.0226	12
237.0896	12
247.0745	37
262.0609	14
265.0837	11
275.0686	39
277.0793	14
278.0562	26
289.0514	23
290.0563	20
293.0789	38
303.0644	38
305.0468	15
306.0502	999
321.074	322
333.037	14

NAME: Dextromethorphan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 272.20155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C18H25NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000121; PUBCHEM CID;
Comment: PrecursorMz=272.20155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
272.2014	999

NAME: Dextromethorphan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 272.20155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C18H25NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000122; PUBCHEM CID;
Comment: PrecursorMz=272.20155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
147.0817	22
213.1287	52
215.1442	130
272.2013	999

NAME: Dextromethorphan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 272.20155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H25NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000123; PUBCHEM CID;
Comment: PrecursorMz=272.20155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 25
69.0697	15
81.0698	17
91.0558	23
121.0651	163
132.0573	27
135.08	60
144.0572	28
145.0648	25
147.0804	805
158.0725	28
159.0804	258
161.0977	26
171.0806	528
173.0965	264
181.1014	18
184.0911	11
185.0947	15
187.1111	14
198.1034	158
199.1121	49
200.1194	13
213.1271	999
215.1425	865
241.1603	25
272.2003	686

NAME: Dextromethorphan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 272.20155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C18H25NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000124; PUBCHEM CID;
Comment: PrecursorMz=272.20155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 40
67.0539	10
69.0691	18
91.0544	93
107.048	17
115.0534	27
116.0623	11
117.0696	20
119.0853	19
121.0639	130
128.0617	75
129.0697	19
132.0571	45
135.08	49
141.0686	48
143.0835	13
144.0554	66
145.0646	45
147.0794	386
154.0777	11
156.0559	42
157.0643	19
158.0719	87
159.0798	150
161.0945	18
165.0711	16
166.0768	18
170.0721	43
171.0798	999
172.0884	21
173.0953	148
181.0995	23
183.0799	22
184.0872	21
185.095	25
197.0953	12
198.1023	190
199.1117	23
213.1261	184
215.1415	52
272.1982	12

NAME: Dextromethorphan; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 272.20155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
INCHIKEY: InChIKey=MKXZASYAUGDDCJ-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H25NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000125; PUBCHEM CID;
Comment: PrecursorMz=272.20155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 56
69.069	13
77.0387	27
79.0541	24
81.0704	11
91.0542	225
102.0472	14
103.054	18
104.0622	12
105.0692	23
107.0483	42
115.0539	214
116.0618	60
117.0701	44
119.0855	20
121.0645	111
127.0532	26
128.0616	618
129.0693	73
130.0772	14
131.0488	41
132.056	69
135.0788	42
141.0691	221
142.0773	37
143.0486	20
143.0856	15
144.0563	101
145.0636	89
146.0726	13
147.0794	134
152.0622	29
153.0685	42
154.0757	32
155.0491	11
155.0842	23
156.0559	219
157.0645	58
158.0719	111
159.0795	96
165.0695	75
166.0779	37
167.0844	18
169.0641	46
170.0719	93
171.0796	999
172.0856	19
173.0968	54
179.0851	17
181.0998	24
183.0798	45
184.0859	19
185.0957	17
197.0947	23
198.1025	85
199.1107	12
213.126	20

NAME: Dihydroergotamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 584.28741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(N13)(C(O4)(N(C(C(N([H])C(=O)C([H])(C([H])([H])5)C(N(C([H])(C8([H])[H])C5([H])c(c([H])7)c(c86)c(c([H])c7[H])n([H])c([H])6)C([H])([H])[H])([H])[H])4C([H])([H])[H])=O)C(C3=O)([H])C([H])([H])c(c2[H])c(c(c(c([H])2)[H])[H])[H])O[H])C([H])([H])C([H])([H])C1([H])[H]
INCHI: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIKEY: InChIKey=LUZRJRNZXALNLM-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C33H37N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000126; PUBCHEM CID;
Comment: PrecursorMz=584.28741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
566.2753	18
584.2848	999

NAME: Dihydroergotamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 584.28741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(N13)(C(O4)(N(C(C(N([H])C(=O)C([H])(C([H])([H])5)C(N(C([H])(C8([H])[H])C5([H])c(c([H])7)c(c86)c(c([H])c7[H])n([H])c([H])6)C([H])([H])[H])([H])[H])4C([H])([H])[H])=O)C(C3=O)([H])C([H])([H])c(c2[H])c(c(c(c([H])2)[H])[H])[H])O[H])C([H])([H])C([H])([H])C1([H])[H]
INCHI: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIKEY: InChIKey=LUZRJRNZXALNLM-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C33H37N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000127; PUBCHEM CID;
Comment: PrecursorMz=584.28741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
253.1321	50
270.1596	226
297.1258	10
322.1546	47
538.282	15
566.2757	144
584.2852	999

NAME: Dihydroergotamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 584.28741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(N13)(C(O4)(N(C(C(N([H])C(=O)C([H])(C([H])([H])5)C(N(C([H])(C8([H])[H])C5([H])c(c([H])7)c(c86)c(c([H])c7[H])n([H])c([H])6)C([H])([H])[H])([H])[H])4C([H])([H])[H])=O)C(C3=O)([H])C([H])([H])c(c2[H])c(c(c(c([H])2)[H])[H])[H])O[H])C([H])([H])C([H])([H])C1([H])[H]
INCHI: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIKEY: InChIKey=LUZRJRNZXALNLM-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C33H37N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000128; PUBCHEM CID;
Comment: PrecursorMz=584.28741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
210.092	17
225.1381	56
253.1329	340
270.1588	999
294.1602	33
297.1221	56
322.1556	97
538.2792	68
566.2737	37
584.2861	109

NAME: Dihydroergotamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 584.28741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(N13)(C(O4)(N(C(C(N([H])C(=O)C([H])(C([H])([H])5)C(N(C([H])(C8([H])[H])C5([H])c(c([H])7)c(c86)c(c([H])c7[H])n([H])c([H])6)C([H])([H])[H])([H])[H])4C([H])([H])[H])=O)C(C3=O)([H])C([H])([H])c(c2[H])c(c(c(c([H])2)[H])[H])[H])O[H])C([H])([H])C([H])([H])C1([H])[H]
INCHI: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIKEY: InChIKey=LUZRJRNZXALNLM-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C33H37N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000129; PUBCHEM CID;
Comment: PrecursorMz=584.28741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
154.0665	14
168.0821	68
182.0972	14
194.0983	46
195.1058	19
196.1105	15
197.1097	21
208.0777	13
210.0935	157
222.1026	24
225.1404	182
227.1222	12
238.1138	19
253.1355	366
270.1623	999
294.1625	103
297.1252	37
322.1582	23

NAME: Dihydroergotamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 584.28741
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C(N13)(C(O4)(N(C(C(N([H])C(=O)C([H])(C([H])([H])5)C(N(C([H])(C8([H])[H])C5([H])c(c([H])7)c(c86)c(c([H])c7[H])n([H])c([H])6)C([H])([H])[H])([H])[H])4C([H])([H])[H])=O)C(C3=O)([H])C([H])([H])c(c2[H])c(c(c(c([H])2)[H])[H])[H])O[H])C([H])([H])C([H])([H])C1([H])[H]
INCHI: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIKEY: InChIKey=LUZRJRNZXALNLM-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C33H37N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000130; PUBCHEM CID;
Comment: PrecursorMz=584.28741, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 46
70.0634	14
127.0859	14
130.064	21
144.0803	33
151.049	16
154.0666	94
155.0728	39
156.0814	24
165.07	17
167.0762	56
168.0811	587
169.0899	23
170.0956	30
180.0813	82
181.0722	23
182.0967	132
183.0942	20
184.104	37
192.0813	41
194.0971	311
195.1047	194
196.1094	94
197.1084	154
206.0704	41
207.0888	38
208.0788	69
209.1055	44
210.0927	651
211.1211	14
212.1033	12
220.1002	14
221.107	21
222.1041	108
223.1233	63
224.1283	23
225.139	501
226.147	20
227.1191	31
235.1256	26
238.1103	95
241.1362	18
253.1343	437
270.1606	999
271.1409	22
294.1606	137
297.123	20

NAME: Dimefline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
INCHIKEY: InChIKey=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C20H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000131; PUBCHEM CID;
Comment: PrecursorMz=324.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
279.0936	430
324.1407	999

NAME: Dimefline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
INCHIKEY: InChIKey=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C20H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000132; PUBCHEM CID;
Comment: PrecursorMz=324.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
163.0347	217
181.0463	22
279.083	999

NAME: Dimefline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
INCHIKEY: InChIKey=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000133; PUBCHEM CID;
Comment: PrecursorMz=324.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 9
105.0332	70
133.0275	203
163.033	999
181.0494	104
221.0957	17
248.0822	69
249.091	10
251.1062	15
279.1001	135

NAME: Dimefline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
INCHIKEY: InChIKey=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C20H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000134; PUBCHEM CID;
Comment: PrecursorMz=324.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 9
77.0388	90
105.0328	820
133.0275	999
163.0384	631
178.0791	20
181.0506	60
219.0815	17
221.0971	17
248.084	87

NAME: Dimefline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 324.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
INCHIKEY: InChIKey=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C20H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000135; PUBCHEM CID;
Comment: PrecursorMz=324.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 10
77.0384	292
92.0263	17
95.0495	14
105.0323	999
133.0283	256
163.0397	48
178.079	17
191.0868	11
219.0814	20
248.0844	11

NAME: Diphenoxylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.25432
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O
INCHI: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
INCHIKEY: InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C30H32N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000136; PUBCHEM CID;
Comment: PrecursorMz=453.25432, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
453.2513	999

NAME: Diphenoxylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.25432
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O
INCHI: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
INCHIKEY: InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C30H32N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000137; PUBCHEM CID;
Comment: PrecursorMz=453.25432, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
379.219	14
425.2262	11
453.2537	999

NAME: Diphenoxylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.25432
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O
INCHI: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
INCHIKEY: InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C30H32N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000138; PUBCHEM CID;
Comment: PrecursorMz=453.25432, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 26
57.0573	90
126.0549	11
143.0857	13
155.0935	12
158.0971	11
160.1119	12
165.0696	18
172.1118	24
187.0989	87
187.1352	69
190.0971	16
192.0808	78
204.1024	43
205.1093	22
218.1165	21
220.1127	14
232.1325	18
233.1403	121
246.1486	36
249.1387	74
260.165	14
351.1845	14
379.218	106
407.2127	36
425.2223	219
453.2523	999

NAME: Diphenoxylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.25432
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O
INCHI: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
INCHIKEY: InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C30H32N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000139; PUBCHEM CID;
Comment: PrecursorMz=453.25432, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 79
56.0504	48
57.0575	866
68.0494	15
70.0651	21
82.0659	92
83.0742	45
84.0829	11
85.0873	11
91.0549	117
96.0796	21
100.0402	33
103.0545	44
104.058	21
105.071	20
106.0667	14
110.0973	31
112.0393	13
114.0548	20
115.0554	36
116.0681	14
117.0689	142
118.0749	33
119.0753	15
120.0808	52
126.0552	223
127.0636	65
128.0645	78
129.0724	45
130.0719	28
131.0754	122
132.0814	57
133.0809	12
141.0764	21
142.0832	39
143.0856	121
144.08	183
145.0898	54
146.0956	36
155.095	39
158.0971	356
159.06	22
159.1035	167
160.1132	168
161.1188	38
162.0688	78
165.0705	504
167.0863	17
172.1124	342
174.1295	53
176.0721	19
177.0876	13
184.1132	11
186.1167	117
187.1001	999
187.1464	52
188.132	20
190.0984	173
191.0734	30
192.0813	415
193.1008	28
194.0989	17
204.1016	449
205.1081	138
218.1174	226
220.1108	96
222.1281	19
232.1321	162
233.1416	119
237.1407	10
246.149	168
249.1387	291
260.1626	24
275.1556	43
351.1866	40
377.2004	21
379.2163	73
407.2082	32
425.2238	268
453.2543	205

NAME: Diphenoxylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 453.25432
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O
INCHI: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
INCHIKEY: InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C30H32N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000140; PUBCHEM CID;
Comment: PrecursorMz=453.25432, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 81
56.0502	162
57.0575	930
58.0662	14
68.0498	43
69.0552	12
70.0663	32
80.0515	35
82.0661	186
83.0729	42
84.0832	27
91.0552	289
96.0445	21
96.0837	16
98.0624	13
100.041	57
103.0545	227
104.0575	80
105.0717	38
106.0652	34
108.0493	16
110.097	18
112.0411	36
114.0555	42
115.0546	140
116.061	76
117.0691	345
118.0727	58
119.0745	14
120.0809	67
126.055	330
127.0617	32
128.0636	95
129.0702	83
130.0695	143
131.0765	311
132.0803	104
133.0748	11
141.0716	26
142.0801	39
143.084	135
144.0732	399
145.0818	78
146.0956	80
152.0636	44
155.0906	12
156.0824	14
158.097	934
159.0576	33
159.104	152
160.1116	205
161.0768	13
161.1233	17
162.0677	136
165.0703	999
167.0847	34
168.0815	10
171.0993	13
172.1126	344
174.1304	47
176.0711	22
177.0706	19
178.077	30
184.1161	19
186.0965	138
186.1346	38
187.0997	413
190.0974	126
191.0743	101
192.0812	135
193.0987	27
202.0796	13
203.0926	17
204.1011	348
205.1023	31
218.117	129
219.1024	12
220.1141	52
232.1322	79
246.1461	36
249.1375	42
351.1842	12

NAME: Dobutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c(O[H])c(O[H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIKEY: InChIKey=JRWZLRBJNMZMFE-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000141; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
302.1732	999

NAME: Dobutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c(O[H])c(O[H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIKEY: InChIKey=JRWZLRBJNMZMFE-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000142; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
58.0646	20
91.0543	24
107.0495	484
119.0493	24
137.0597	999
149.0963	47
154.0866	112
166.1229	201
302.1741	791

NAME: Dobutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c(O[H])c(O[H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIKEY: InChIKey=JRWZLRBJNMZMFE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000143; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
58.0652	13
77.0395	13
91.0551	267
107.0501	999
109.0662	22
119.0503	265
137.0606	899

NAME: Dobutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c(O[H])c(O[H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIKEY: InChIKey=JRWZLRBJNMZMFE-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000144; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
65.0386	19
77.0392	46
79.0552	30
81.0718	12
91.0554	516
95.0497	13
107.0502	999
109.0658	18
119.0503	250
137.0607	220

NAME: Dobutamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c(O[H])c(O[H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIKEY: InChIKey=JRWZLRBJNMZMFE-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000145; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 9
65.0387	87
77.0394	201
79.0552	93
81.072	11
91.0554	691
95.0504	53
107.0503	999
119.0504	121
137.0612	37

NAME: Doxorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 544.182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(=O)C([H])([H])O[H])(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])O[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIKEY: InChIKey=AOJJSUZBOXZQNB-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C27H29NO11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000146; PUBCHEM CID;
Comment: PrecursorMz=544.182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 7
130.0871	106
321.077	10
379.0835	45
397.0931	999
415.1036	94
526.1725	30
544.1824	508

NAME: Doxorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 544.182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(=O)C([H])([H])O[H])(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])O[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIKEY: InChIKey=AOJJSUZBOXZQNB-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C27H29NO11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000147; PUBCHEM CID;
Comment: PrecursorMz=544.182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
69.0332	25
72.0446	36
86.061	91
112.0764	16
113.0609	85
130.0871	498
148.0971	24
321.0768	455
333.0771	24
361.0729	665
379.0831	999
397.0936	699
544.1822	16

NAME: Doxorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 544.182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(=O)C([H])([H])O[H])(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])O[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIKEY: InChIKey=AOJJSUZBOXZQNB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C27H29NO11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000148; PUBCHEM CID;
Comment: PrecursorMz=544.182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 17
69.0329	36
72.0437	81
86.0602	191
95.0502	11
112.076	25
113.06	96
130.0863	236
306.0505	23
321.0747	630
323.0919	11
333.0755	102
337.0705	11
346.0472	186
351.0865	23
361.0707	999
379.0809	132
397.0934	11

NAME: Doxorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 544.182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(=O)C([H])([H])O[H])(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])O[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIKEY: InChIKey=AOJJSUZBOXZQNB-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C27H29NO11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000149; PUBCHEM CID;
Comment: PrecursorMz=544.182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 39
58.0645	18
60.0437	18
69.0326	56
71.049	41
72.0442	190
84.0799	12
86.0605	445
95.0497	33
112.076	37
113.0603	133
121.0655	35
130.0865	155
131.0483	11
135.044	58
145.0295	28
217.0504	13
275.0686	21
277.086	15
287.07	52
290.0572	18
293.0812	39
302.0583	11
303.0644	36
305.0815	37
306.0516	244
315.0656	50
318.0526	15
321.0755	748
323.0901	28
332.069	16
333.0762	156
336.0636	11
337.0703	12
343.0629	18
346.0474	999
351.0874	18
361.0711	462
364.0593	24
379.0828	23

NAME: Doxorubicin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 544.182
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(=O)C([H])([H])O[H])(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])O[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
INCHI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIKEY: InChIKey=AOJJSUZBOXZQNB-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C27H29NO11
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000150; PUBCHEM CID;
Comment: PrecursorMz=544.182, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 63
58.0649	50
60.0437	37
67.0535	14
68.0489	12
69.0328	63
71.049	76
72.0443	190
84.0816	16
86.0602	515
91.0545	11
95.0491	40
105.0338	12
112.0766	24
113.0601	79
121.0652	79
130.0862	53
131.0494	15
133.028	21
135.0442	112
145.029	40
157.0284	11
185.0259	13
203.0335	14
217.0525	31
231.0805	22
234.0696	13
237.0888	12
247.0764	42
259.0758	42
261.0583	20
262.0623	25
265.0864	13
274.062	12
275.0693	50
277.0849	24
278.0567	24
287.0703	108
289.0519	31
290.0562	73
293.0796	36
302.0583	19
303.0646	53
304.0727	16
305.0781	43
306.0519	473
307.0593	23
308.0671	15
315.0642	50
317.0441	11
318.0528	53
319.0608	13
321.0762	249
323.0808	13
329.0451	48
332.0711	10
333.0733	50
335.0538	12
336.0612	15
343.059	12
345.0414	15
346.0469	999
361.0724	42
364.0578	13

NAME: Drofenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 318.24342
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
INCHIKEY: InChIKey=AGJBLWCLQCKRJP-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C20H31NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000151; PUBCHEM CID;
Comment: PrecursorMz=318.24342, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
245.1531	10
318.2417	999

NAME: Drofenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 318.24342
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
INCHIKEY: InChIKey=AGJBLWCLQCKRJP-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C20H31NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000152; PUBCHEM CID;
Comment: PrecursorMz=318.24342, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 11
81.0696	17
91.0543	135
95.0855	45
100.1119	391
105.0697	96
117.0716	11
118.1224	38
163.0748	160
173.132	349
245.1515	585
318.2407	999

NAME: Drofenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 318.24342
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
INCHIKEY: InChIKey=AGJBLWCLQCKRJP-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H31NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000153; PUBCHEM CID;
Comment: PrecursorMz=318.24342, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 14
69.0676	15
72.0802	54
81.0696	66
83.0849	50
91.054	999
95.0851	105
100.1116	308
105.0699	201
117.0709	47
118.1217	30
131.0855	14
163.0744	672
173.1308	81
245.1507	98

NAME: Drofenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 318.24342
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
INCHIKEY: InChIKey=AGJBLWCLQCKRJP-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C20H31NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000154; PUBCHEM CID;
Comment: PrecursorMz=318.24342, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
55.0537	24
72.0796	50
81.0693	30
83.0852	27
91.054	999
95.0856	42
100.1117	80
105.0696	83
117.0693	26
163.0748	97

NAME: Drofenine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 318.24342
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
INCHIKEY: InChIKey=AGJBLWCLQCKRJP-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C20H31NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000155; PUBCHEM CID;
Comment: PrecursorMz=318.24342, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 10
55.0543	31
65.0371	18
67.0539	10
72.0807	30
81.0708	22
91.0545	999
95.0863	18
100.1117	24
105.0706	50
117.0702	16

NAME: Enalapril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GBXSMTUPTTWBMN-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000156; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
234.1477	34
303.1688	15
377.1952	999

NAME: Enalapril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GBXSMTUPTTWBMN-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000157; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
130.086	30
134.0965	13
160.112	35
234.1449	999
303.1676	269
377.2053	192

NAME: Enalapril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GBXSMTUPTTWBMN-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000158; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
56.0508	50
70.0656	12
73.0658	54
91.0551	82
102.0555	84
116.0713	42
117.0704	529
130.0865	618
134.0968	318
144.0805	13
160.1123	919
162.1284	17
206.1184	58
232.1336	28
234.1482	999
303.1705	161

NAME: Enalapril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GBXSMTUPTTWBMN-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000159; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 14
56.0505	129
70.0653	24
73.065	60
91.0544	547
102.0549	181
105.0703	17
115.0542	23
116.0706	18
117.0695	999
130.0861	238
134.0962	134
143.0852	12
160.1118	327
234.1477	33

NAME: Enalapril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
INCHIKEY: InChIKey=GBXSMTUPTTWBMN-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000160; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 12
56.0508	100
70.0657	30
73.0654	22
91.0546	999
102.0555	87
105.071	14
115.0551	75
117.0703	681
128.0632	10
130.0867	33
134.0972	20
160.1131	42

NAME: Enalaprilat; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 349.17646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N([H])C([H])(C([H])([H])[H])C(=O)N(C([H])([H])2)C([H])(C(=O)O[H])C([H])([H])C([H])([H])2)C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1
INCHIKEY: InChIKey=LZFZMUMEGBBDTC-NWANDNLSSA-N
COLLISIONENERGY: 10
FORMULA: C18H24N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000161; PUBCHEM CID;
Comment: PrecursorMz=349.17646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
206.1171	40
303.169	22
349.1661	999

NAME: Enalaprilat; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 349.17646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N([H])C([H])(C([H])([H])[H])C(=O)N(C([H])([H])2)C([H])(C(=O)O[H])C([H])([H])C([H])([H])2)C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1
INCHIKEY: InChIKey=LZFZMUMEGBBDTC-NWANDNLSSA-N
COLLISIONENERGY: 20
FORMULA: C18H24N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000162; PUBCHEM CID;
Comment: PrecursorMz=349.17646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
102.0549	36
116.0705	40
117.0701	13
134.0964	13
160.1118	67
206.1157	999
303.1681	261
349.1754	102

NAME: Enalaprilat; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 349.17646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N([H])C([H])(C([H])([H])[H])C(=O)N(C([H])([H])2)C([H])(C(=O)O[H])C([H])([H])C([H])([H])2)C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1
INCHIKEY: InChIKey=LZFZMUMEGBBDTC-NWANDNLSSA-N
COLLISIONENERGY: 30
FORMULA: C18H24N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000163; PUBCHEM CID;
Comment: PrecursorMz=349.17646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
56.0502	96
70.0652	60
91.0548	209
102.0552	676
105.0704	11
116.0705	150
117.0698	842
134.0966	375
144.0801	20
160.1118	999
162.1287	12
178.123	52
188.1068	11
206.1171	778
232.133	28
303.1692	86

NAME: Enalaprilat; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 349.17646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N([H])C([H])(C([H])([H])[H])C(=O)N(C([H])([H])2)C([H])(C(=O)O[H])C([H])([H])C([H])([H])2)C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1
INCHIKEY: InChIKey=LZFZMUMEGBBDTC-NWANDNLSSA-N
COLLISIONENERGY: 40
FORMULA: C18H24N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000164; PUBCHEM CID;
Comment: PrecursorMz=349.17646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
56.0505	155
70.0657	89
74.0249	12
91.0549	891
102.0559	289
105.071	18
115.0551	31
116.0712	48
117.0705	999
134.0974	139
143.0866	12
160.1132	192
206.1185	22

NAME: Enalaprilat; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 349.17646
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(N([H])C([H])(C([H])([H])[H])C(=O)N(C([H])([H])2)C([H])(C(=O)O[H])C([H])([H])C([H])([H])2)C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1
INCHIKEY: InChIKey=LZFZMUMEGBBDTC-NWANDNLSSA-N
COLLISIONENERGY: 50
FORMULA: C18H24N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000165; PUBCHEM CID;
Comment: PrecursorMz=349.17646, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 8
56.0506	73
70.0657	64
91.0546	999
102.0559	48
115.0551	73
117.0707	426
134.097	13
160.1131	13

NAME: Ephedrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.1233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H]
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C10H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000166; PUBCHEM CID;
Comment: PrecursorMz=166.1233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
117.0705	10
148.1121	999
166.1228	673

NAME: Ephedrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.1233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H]
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C10H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000167; PUBCHEM CID;
Comment: PrecursorMz=166.1233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
117.0705	10
148.1121	999
166.1228	673

NAME: Ephedrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.1233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H]
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C10H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000168; PUBCHEM CID;
Comment: PrecursorMz=166.1233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 21
56.0499	59
57.0342	12
65.0377	16
70.0654	33
77.0389	24
78.0471	17
79.0545	17
91.0549	826
92.0633	10
93.0698	16
103.0547	20
104.0627	131
105.0712	41
115.0549	999
116.0627	121
117.0689	283
118.0658	89
130.0656	36
132.0814	474
133.0893	422
148.1122	60

NAME: Ephedrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.1233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H]
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C10H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000169; PUBCHEM CID;
Comment: PrecursorMz=166.1233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 20
56.0501	31
65.0384	141
77.0393	85
78.0469	67
79.0547	26
89.0395	57
90.0467	12
91.0551	999
95.0493	21
103.0554	101
104.0628	91
105.0712	45
115.0551	723
116.062	51
117.0593	204
118.0659	57
130.0658	95
131.0728	14
132.0817	193
133.0898	29

NAME: Ephedrine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 166.1233
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H]
INCHI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3
INCHIKEY: InChIKey=KWGRBVOPPLSCSI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C10H15NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000170; PUBCHEM CID;
Comment: PrecursorMz=166.1233, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 22
51.0232	18
56.05	29
63.0232	47
65.0384	466
77.0396	269
78.0479	96
79.0559	29
89.0397	219
90.0474	79
91.0552	999
95.0505	60
102.0481	24
103.0549	170
104.0615	25
105.0713	27
115.0552	530
116.0593	22
117.0582	236
118.0646	20
130.0659	82
131.0739	12
132.0825	41

NAME: Ergocristine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 610.30306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
INCHI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
INCHIKEY: InChIKey=HEFIYUQVAZFDEE-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C35H39N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000171; PUBCHEM CID;
Comment: PrecursorMz=610.30306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
592.2892	416
610.299	999

NAME: Ergocristine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 610.30306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
INCHI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
INCHIKEY: InChIKey=HEFIYUQVAZFDEE-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C35H39N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000172; PUBCHEM CID;
Comment: PrecursorMz=610.30306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
223.1229	70
268.1434	81
305.1278	133
325.1543	104
348.1708	176
564.2936	12
592.2887	999
610.3002	392

NAME: Ergocristine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 610.30306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
INCHI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
INCHIKEY: InChIKey=HEFIYUQVAZFDEE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C35H39N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000173; PUBCHEM CID;
Comment: PrecursorMz=610.30306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 24
83.0489	10
180.081	10
191.0732	21
192.0818	23
197.1072	26
208.0757	179
215.1183	34
221.1064	38
223.1222	851
225.1018	129
243.1109	115
245.1276	25
251.1174	39
261.1372	86
267.1336	15
268.143	487
277.1321	119
305.1269	999
320.1748	37
325.1533	719
348.1701	454
564.296	41
592.2903	172
610.3008	87

NAME: Ergocristine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 610.30306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
INCHI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
INCHIKEY: InChIKey=HEFIYUQVAZFDEE-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C35H39N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000174; PUBCHEM CID;
Comment: PrecursorMz=610.30306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 34
83.0493	19
91.0539	26
167.0728	11
168.0806	13
180.0801	52
182.0945	14
187.1221	15
191.0718	46
192.0797	106
194.0956	27
197.1058	42
206.0709	17
207.0764	23
208.0757	406
209.0842	19
215.1168	103
221.1055	175
222.1115	10
223.121	999
224.1298	28
225.1003	136
234.103	21
243.1108	190
245.1259	39
249.1363	23
251.1153	33
259.1222	22
261.1367	58
268.1425	149
277.1309	284
305.1257	386
320.1736	39
325.1527	157
348.1698	54

NAME: Ergocristine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 610.30306
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
INCHI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
INCHIKEY: InChIKey=HEFIYUQVAZFDEE-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C35H39N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000175; PUBCHEM CID;
Comment: PrecursorMz=610.30306, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 44
70.0648	21
83.0496	26
91.0542	73
120.0801	16
152.0623	11
154.0655	30
167.0724	63
168.0802	35
178.064	21
180.08	210
181.0869	53
182.0952	52
187.1219	58
190.0637	19
191.0724	127
192.0798	330
193.0838	31
194.0952	88
197.1059	51
206.0754	40
207.0768	115
208.0774	817
209.0891	55
215.1169	102
219.0767	25
220.0963	29
221.1056	397
222.1112	27
223.121	999
224.1295	61
225.1009	99
234.0961	38
237.0998	11
243.1103	95
245.1255	32
249.136	55
251.1138	26
259.1207	24
261.1362	32
268.1423	36
277.1311	238
305.1266	94
320.1732	12
325.1529	16

NAME: Ergoloid_Mesylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 592.35001
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])C([H])([H])[H])(C(C6=O)(N(C5(C(C7([H])[H])([H])N6C(C7([H])[H])([H])[H])O[H])C(=O)C(C([H])(C([H])([H])[H])C([H])([H])[H])(O5)N([H])C(C(C4([H])[H])([H])C(C(c31)(C(N4C([H])([H])[H])([H])C(c(c([H])2)c1c(c([H])c(c([H])3)[H])n([H])2)([H])[H])[H])([H])[H])=O)[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
INCHIKEY: InChIKey=YLXBZBPHTNJZQE-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C33H45N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000176; PUBCHEM CID;
Comment: PrecursorMz=592.35001, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
574.3273	17
592.3425	999

NAME: Ergoloid_Mesylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 592.35001
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])C([H])([H])[H])(C(C6=O)(N(C5(C(C7([H])[H])([H])N6C(C7([H])[H])([H])[H])O[H])C(=O)C(C([H])(C([H])([H])[H])C([H])([H])[H])(O5)N([H])C(C(C4([H])[H])([H])C(C(c31)(C(N4C([H])([H])[H])([H])C(c(c([H])2)c1c(c([H])c(c([H])3)[H])n([H])2)([H])[H])[H])([H])[H])=O)[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
INCHIKEY: InChIKey=YLXBZBPHTNJZQE-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C33H45N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000177; PUBCHEM CID;
Comment: PrecursorMz=592.35001, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
253.1314	40
270.1605	285
305.1736	21
350.18	106
364.2097	19
574.3241	250
592.3406	999

NAME: Ergoloid_Mesylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 592.35001
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])C([H])([H])[H])(C(C6=O)(N(C5(C(C7([H])[H])([H])N6C(C7([H])[H])([H])[H])O[H])C(=O)C(C([H])(C([H])([H])[H])C([H])([H])[H])(O5)N([H])C(C(C4([H])[H])([H])C(C(c31)(C(N4C([H])([H])[H])([H])C(c(c([H])2)c1c(c([H])c(c([H])3)[H])n([H])2)([H])[H])[H])([H])[H])=O)[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
INCHIKEY: InChIKey=YLXBZBPHTNJZQE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C33H45N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000178; PUBCHEM CID;
Comment: PrecursorMz=592.35001, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
253.1311	234
270.1599	999
305.1967	110
322.181	29
350.1896	223
574.3431	43
592.3538	64

NAME: Ergoloid_Mesylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 592.35001
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])C([H])([H])[H])(C(C6=O)(N(C5(C(C7([H])[H])([H])N6C(C7([H])[H])([H])[H])O[H])C(=O)C(C([H])(C([H])([H])[H])C([H])([H])[H])(O5)N([H])C(C(C4([H])[H])([H])C(C(c31)(C(N4C([H])([H])[H])([H])C(c(c([H])2)c1c(c([H])c(c([H])3)[H])n([H])2)([H])[H])[H])([H])[H])=O)[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
INCHIKEY: InChIKey=YLXBZBPHTNJZQE-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C33H45N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000179; PUBCHEM CID;
Comment: PrecursorMz=592.35001, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
168.0845	86
194.0948	41
210.091	125
225.1387	140
253.1335	297
270.1601	999
305.183	48
350.1826	125

NAME: Ergoloid_Mesylate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 592.35001
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])C([H])([H])[H])(C(C6=O)(N(C5(C(C7([H])[H])([H])N6C(C7([H])[H])([H])[H])O[H])C(=O)C(C([H])(C([H])([H])[H])C([H])([H])[H])(O5)N([H])C(C(C4([H])[H])([H])C(C(c31)(C(N4C([H])([H])[H])([H])C(c(c([H])2)c1c(c([H])c(c([H])3)[H])n([H])2)([H])[H])[H])([H])[H])=O)[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
INCHIKEY: InChIKey=YLXBZBPHTNJZQE-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C33H45N5O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000180; PUBCHEM CID;
Comment: PrecursorMz=592.35001, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 9
168.0829	363
182.098	99
194.0956	232
196.1107	75
197.1107	72
210.091	447
225.1426	380
253.1373	378
270.1635	999

NAME: Etamiphylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 280.17746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
INCHI: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
INCHIKEY: InChIKey=AWKLBIOQCIORSB-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C13H21N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000181; PUBCHEM CID;
Comment: PrecursorMz=280.17746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
207.0886	20
280.174	999

NAME: Etamiphylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 280.17746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
INCHI: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
INCHIKEY: InChIKey=AWKLBIOQCIORSB-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C13H21N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000182; PUBCHEM CID;
Comment: PrecursorMz=280.17746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
86.0967	75
100.1124	26
163.0986	11
207.0861	999
280.1743	608

NAME: Etamiphylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 280.17746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
INCHI: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
INCHIKEY: InChIKey=AWKLBIOQCIORSB-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H21N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000183; PUBCHEM CID;
Comment: PrecursorMz=280.17746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 19
69.0443	18
72.0802	20
86.0966	120
95.0607	53
100.1123	68
107.0601	14
108.056	19
110.0715	26
120.056	10
122.0712	111
123.0559	31
134.0713	66
136.0868	62
148.0749	18
150.0663	100
152.0456	16
163.0979	157
192.0646	15
207.0856	999

NAME: Etamiphylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 280.17746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
INCHI: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
INCHIKEY: InChIKey=AWKLBIOQCIORSB-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C13H21N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000184; PUBCHEM CID;
Comment: PrecursorMz=280.17746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 58
54.0332	39
56.0494	21
58.0643	78
66.0329	24
67.0312	68
68.0479	162
69.0442	312
70.0647	14
72.0803	210
78.0341	30
80.0494	84
81.0452	155
82.0361	23
82.0598	31
83.0609	68
86.0967	582
92.0482	24
93.0453	184
94.0453	137
95.0608	999
96.0521	57
97.0405	14
100.1124	235
105.0452	56
106.0413	46
107.0604	277
108.055	221
109.0353	12
109.0758	113
110.0715	205
111.0175	19
111.057	18
119.0595	79
120.0561	334
121.0583	203
122.033	17
122.0705	920
123.0564	331
124.0524	16
132.0558	47
133.0618	15
134.0714	709
135.0603	53
136.0874	346
137.0829	49
146.0725	62
147.0671	172
148.0744	277
149.0591	22
150.0666	347
152.046	155
163.0987	381
175.0621	49
179.0689	12
181.0731	32
192.0646	119
193.0714	11
207.0881	833

NAME: Etamiphylline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 280.17746
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
INCHI: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
INCHIKEY: InChIKey=AWKLBIOQCIORSB-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H21N5O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000185; PUBCHEM CID;
Comment: PrecursorMz=280.17746, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 60
53.0376	10
54.0332	122
55.0377	11
56.0491	39
57.0458	12
58.0645	134
65.0373	13
66.0324	107
67.0321	216
68.048	353
69.0442	329
70.0639	18
72.0802	181
78.0342	97
79.0299	62
80.049	179
81.0452	280
82.0305	48
82.06	53
83.0606	92
86.0968	398
92.0429	72
93.0452	320
94.0461	449
95.0179	16
95.0605	999
96.0517	103
100.1125	98
105.0448	74
106.0408	108
107.0602	245
108.0502	304
109.076	105
110.0715	108
111.0197	27
111.0568	21
118.043	14
119.0537	90
120.0561	820
121.0592	271
122.0669	438
123.0563	172
124.0527	15
132.0565	36
133.0606	21
134.0721	367
135.0517	59
136.087	90
137.0815	39
146.0726	26
147.0672	413
148.0741	170
149.0594	14
150.0661	56
152.0454	67
163.0977	42
175.062	13
181.0707	10
192.0648	29
207.089	48

NAME: Etodolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C(O3)(C([H])([H])C([H])([H])[H])c(n([H])1)c(C([H])([H])C([H])([H])3)c(c([H])2)c(c(c([H])c([H])2)C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=NNYBQONXHNTVIJ-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C17H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000186; PUBCHEM CID;
Comment: PrecursorMz=288.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
172.1134	999
228.1387	15
246.1502	56
270.1481	82
288.1602	659

NAME: Etodolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C(O3)(C([H])([H])C([H])([H])[H])c(n([H])1)c(C([H])([H])C([H])([H])3)c(c([H])2)c(c(c([H])c([H])2)C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=NNYBQONXHNTVIJ-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C17H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000187; PUBCHEM CID;
Comment: PrecursorMz=288.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 15
143.0733	15
144.081	25
172.1134	999
182.0986	12
190.1245	18
200.1455	17
210.1278	84
211.1334	11
224.1442	76
226.16	12
228.1392	87
246.1496	103
252.1396	37
270.1499	92
288.1608	10

NAME: Etodolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C(O3)(C([H])([H])C([H])([H])[H])c(n([H])1)c(C([H])([H])C([H])([H])3)c(c([H])2)c(c(c([H])c([H])2)C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=NNYBQONXHNTVIJ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000188; PUBCHEM CID;
Comment: PrecursorMz=288.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 31
57.0338	12
117.0703	28
130.0641	17
143.0737	412
144.0804	402
145.091	19
156.0795	15
157.0879	51
158.0972	31
167.0707	14
168.0806	33
171.1026	32
172.1124	999
180.0797	41
181.0888	67
182.0987	60
186.1306	11
194.0981	39
195.105	96
196.1124	64
197.1156	11
199.0955	12
200.1427	45
208.1103	23
209.1207	49
210.1284	107
211.1379	16
223.1021	17
224.143	61
228.1374	82
246.1441	12

NAME: Etodolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C(O3)(C([H])([H])C([H])([H])[H])c(n([H])1)c(C([H])([H])C([H])([H])3)c(c([H])2)c(c(c([H])c([H])2)C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=NNYBQONXHNTVIJ-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C17H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000189; PUBCHEM CID;
Comment: PrecursorMz=288.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 36
57.0359	10
115.0553	30
116.0614	25
117.0667	115
118.0647	12
127.0568	10
129.0676	14
130.0667	47
142.0655	31
143.0735	999
144.081	403
145.072	35
154.0671	20
155.0769	13
156.0817	91
157.089	118
158.0948	33
167.0733	68
168.0792	51
169.0905	11
170.0968	24
171.106	39
172.112	189
180.0821	188
181.088	109
182.0952	62
184.1122	11
194.0965	109
195.1062	56
196.1109	51
198.0886	19
208.1115	34
209.118	30
210.1266	42
212.1043	19
228.1385	12

NAME: Etodolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 288.16008
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C(O3)(C([H])([H])C([H])([H])[H])c(n([H])1)c(C([H])([H])C([H])([H])3)c(c([H])2)c(c(c([H])c([H])2)C([H])([H])C([H])([H])[H])1
INCHI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIKEY: InChIKey=NNYBQONXHNTVIJ-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C17H21NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000190; PUBCHEM CID;
Comment: PrecursorMz=288.16008, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 48
77.0374	11
90.0469	38
91.0558	23
103.0537	12
106.0667	11
115.0551	149
116.0622	104
117.0614	230
118.065	13
127.0569	24
128.056	49
129.0698	33
130.065	89
131.0765	15
142.0654	188
143.0729	999
144.08	137
145.0646	40
146.0584	20
152.0596	17
153.0719	14
154.0662	33
155.0713	15
156.0816	242
157.0884	86
158.0957	24
166.0685	14
167.0734	143
168.0826	56
169.0869	13
170.0961	38
171.1057	15
172.1122	20
178.0684	13
179.0724	19
180.0816	281
181.0887	73
182.0953	27
192.0784	15
193.0895	38
194.0965	129
195.1053	26
196.1139	14
198.0904	19
208.1142	30
210.125	12
212.1096	15
214.1183	10

NAME: Fenbendazole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 300.08079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)N([H])c(n1)n([H])c(c([H])2)c1c([H])c([H])c(Sc(c([H])3)c([H])c([H])c([H])c([H])3)2
INCHI: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIKEY: InChIKey=HDDSHPAODJUKPD-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H13N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000191; PUBCHEM CID;
Comment: PrecursorMz=300.08079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
268.0551	34
300.0784	999

NAME: Fenbendazole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 300.08079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)N([H])c(n1)n([H])c(c([H])2)c1c([H])c([H])c(Sc(c([H])3)c([H])c([H])c([H])c([H])3)2
INCHI: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIKEY: InChIKey=HDDSHPAODJUKPD-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H13N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000192; PUBCHEM CID;
Comment: PrecursorMz=300.08079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
159.0444	19
268.0517	999
300.0815	185

NAME: Fenbendazole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 300.08079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)N([H])c(n1)n([H])c(c([H])2)c1c([H])c([H])c(Sc(c([H])3)c([H])c([H])c([H])c([H])3)2
INCHI: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIKEY: InChIKey=HDDSHPAODJUKPD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H13N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000193; PUBCHEM CID;
Comment: PrecursorMz=300.08079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
109.0129	33
131.05	17
159.0442	631
190.0096	124
191.0181	10
240.0616	11
268.0552	999

NAME: Fenbendazole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 300.08079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)N([H])c(n1)n([H])c(c([H])2)c1c([H])c([H])c(Sc(c([H])3)c([H])c([H])c([H])c([H])3)2
INCHI: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIKEY: InChIKey=HDDSHPAODJUKPD-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H13N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000194; PUBCHEM CID;
Comment: PrecursorMz=300.08079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
103.0421	18
104.0377	38
109.0116	63
122.0066	41
131.0482	222
159.0421	999
171.0276	17
190.0075	98
191.0157	45
198.0381	15
225.0489	21
240.0596	13
268.0538	74

NAME: Fenbendazole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 300.08079
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)N([H])c(n1)n([H])c(c([H])2)c1c([H])c([H])c(Sc(c([H])3)c([H])c([H])c([H])c([H])3)2
INCHI: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIKEY: InChIKey=HDDSHPAODJUKPD-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H13N3O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000195; PUBCHEM CID;
Comment: PrecursorMz=300.08079, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 37
65.0389	26
77.0271	100
79.0426	23
94.9966	10
95.0375	12
103.0422	97
104.0375	526
105.0458	26
109.0115	102
116.0378	18
118.0527	12
119.0525	30
122.0068	131
130.0411	35
131.048	999
132.0371	11
136.0102	31
146.0347	19
147.0026	14
147.0417	13
154.0652	15
158.0347	15
159.0429	992
163.0208	43
164.0289	23
171.0276	84
172.0339	18
186.0389	16
190.0081	49
191.0158	76
196.0228	13
198.038	35
199.0455	23
224.0404	13
225.0482	50
239.0517	19
240.0585	11

NAME: Fenoterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 304.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])(O[H])c(c([H])1)c([H])c(O[H])c([H])c(O[H])1
INCHI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIKEY: InChIKey=LSLYOANBFKQKPT-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C17H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000196; PUBCHEM CID;
Comment: PrecursorMz=304.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
135.0809	35
286.1418	42
304.1528	999

NAME: Fenoterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 304.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])(O[H])c(c([H])1)c([H])c(O[H])c([H])c(O[H])1
INCHI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIKEY: InChIKey=LSLYOANBFKQKPT-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C17H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000197; PUBCHEM CID;
Comment: PrecursorMz=304.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
107.0496	315
135.0804	999
152.0704	117
164.1071	22
170.0805	12
286.1419	117
304.1537	69

NAME: Fenoterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 304.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])(O[H])c(c([H])1)c([H])c(O[H])c([H])c(O[H])1
INCHI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIKEY: InChIKey=LSLYOANBFKQKPT-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000198; PUBCHEM CID;
Comment: PrecursorMz=304.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
77.0394	11
107.0495	999
125.0594	31
135.0806	206
152.0717	58

NAME: Fenoterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 304.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])(O[H])c(c([H])1)c([H])c(O[H])c([H])c(O[H])1
INCHI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIKEY: InChIKey=LSLYOANBFKQKPT-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C17H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000199; PUBCHEM CID;
Comment: PrecursorMz=304.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 6
77.0394	31
79.0547	34
95.0485	20
107.0495	999
125.0586	27
135.0816	24

NAME: Fenoterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 304.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])(O[H])c(c([H])1)c([H])c(O[H])c([H])c(O[H])1
INCHI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIKEY: InChIKey=LSLYOANBFKQKPT-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C17H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000200; PUBCHEM CID;
Comment: PrecursorMz=304.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 8
77.0391	160
79.0549	117
91.055	17
95.0494	57
107.0496	999
115.0545	15
120.0565	14
125.0604	11

NAME: Folic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 442.14762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N([H])C([H])([H])c(c([H])2)nc(C(=O)1)c(n2)N([H])C(N([H])[H])=N1
INCHI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
INCHIKEY: InChIKey=OVBPIULPVIDEAO-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C19H19N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000201; PUBCHEM CID;
Comment: PrecursorMz=442.14762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
295.0928	999
313.1042	66
442.1466	635

NAME: Folic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 442.14762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N([H])C([H])([H])c(c([H])2)nc(C(=O)1)c(n2)N([H])C(N([H])[H])=N1
INCHI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
INCHIKEY: InChIKey=OVBPIULPVIDEAO-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C19H19N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000202; PUBCHEM CID;
Comment: PrecursorMz=442.14762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
120.0453	10
176.0582	11
295.0944	999
313.1066	37

NAME: Folic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 442.14762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N([H])C([H])([H])c(c([H])2)nc(C(=O)1)c(n2)N([H])C(N([H])[H])=N1
INCHI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
INCHIKEY: InChIKey=OVBPIULPVIDEAO-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C19H19N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000203; PUBCHEM CID;
Comment: PrecursorMz=442.14762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
120.0458	205
176.0588	209
295.0954	999
313.1077	34

NAME: Folic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 442.14762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N([H])C([H])([H])c(c([H])2)nc(C(=O)1)c(n2)N([H])C(N([H])[H])=N1
INCHI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
INCHIKEY: InChIKey=OVBPIULPVIDEAO-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C19H19N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000204; PUBCHEM CID;
Comment: PrecursorMz=442.14762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 10
92.0506	16
106.0405	27
108.0564	114
120.0454	589
134.0374	32
148.0628	20
176.0578	999
250.0728	15
267.0974	17
295.0945	223

NAME: Folic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 442.14762
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N([H])C([H])([H])c(c([H])2)nc(C(=O)1)c(n2)N([H])C(N([H])[H])=N1
INCHI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
INCHIKEY: InChIKey=OVBPIULPVIDEAO-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C19H19N7O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000205; PUBCHEM CID;
Comment: PrecursorMz=442.14762, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 16
79.031	17
81.0452	90
92.0512	84
97.0401	18
106.0412	252
108.0564	571
120.0455	624
124.0514	26
133.0528	35
134.0368	138
148.0632	86
149.0467	18
176.0576	999
222.0776	13
250.074	19
295.0925	13

NAME: Gallamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.47141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])Oc(c(OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])1)c(c([H])c([H])c1OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])[H]
INCHI: InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
INCHIKEY: InChIKey=OZLPUNFFCJDMJD-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C30H60N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000206; PUBCHEM CID;
Comment: PrecursorMz=511.47141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 15
86.0963	435
87.0996	19
100.1122	13
101.1199	97
170.1485	999
170.4831	401
170.8176	48
171.0869	15
171.3495	11
171.4524	10
190.6518	27
252.1583	94
253.1619	13
280.1888	315
281.1929	48

NAME: Gallamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.47141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])Oc(c(OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])1)c(c([H])c([H])c1OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])[H]
INCHI: InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
INCHIKEY: InChIKey=OZLPUNFFCJDMJD-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C30H60N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000207; PUBCHEM CID;
Comment: PrecursorMz=511.47141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
58.0643	26
86.0958	999
87.0997	52
100.1122	55
101.1199	71
102.1258	10
224.1642	38
252.1586	26
280.1902	24

NAME: Gallamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.47141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])Oc(c(OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])1)c(c([H])c([H])c1OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])[H]
INCHI: InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
INCHIKEY: InChIKey=OZLPUNFFCJDMJD-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C30H60N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000208; PUBCHEM CID;
Comment: PrecursorMz=511.47141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
58.0641	90
72.0799	17
86.0957	999
87.0998	60
100.1124	34

NAME: Gallamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.47141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])Oc(c(OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])1)c(c([H])c([H])c1OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])[H]
INCHI: InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
INCHIKEY: InChIKey=OZLPUNFFCJDMJD-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C30H60N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000209; PUBCHEM CID;
Comment: PrecursorMz=511.47141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 7
56.0488	10
58.064	185
72.0804	17
77.0383	13
86.0963	999
87.0994	55
100.1131	14

NAME: Gallamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.47141
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])Oc(c(OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])1)c(c([H])c([H])c1OC([H])([H])C(N(C(C([H])([H])[H])([H])[H])(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])[H]
INCHI: InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
INCHIKEY: InChIKey=OZLPUNFFCJDMJD-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C30H60N3O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000210; PUBCHEM CID;
Comment: PrecursorMz=511.47141, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 9
56.0486	24
58.0643	378
59.067	15
65.0379	10
70.0643	11
72.0803	14
77.0385	29
86.0966	999
87.0997	53

NAME: Gingerol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.19105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c([H])1)C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIKEY: InChIKey=NLDDIKRKFXEWBK-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C17H26O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000211; PUBCHEM CID;
Comment: PrecursorMz=295.19105, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 12
99.0801	29
137.0603	480
141.127	81
145.065	18
158.9648	25
163.0757	104
177.0909	999
179.0698	145
195.1013	10
259.1709	95
277.1786	355
295.1859	10

NAME: Gingerol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.19105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c([H])1)C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIKEY: InChIKey=NLDDIKRKFXEWBK-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C17H26O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000212; PUBCHEM CID;
Comment: PrecursorMz=295.19105, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
71.0843	11
99.0796	12
123.1181	11
131.0489	65
137.0598	999
141.1277	14
145.0652	106
162.0656	27
163.0751	37
175.079	10
177.0918	214
179.0705	51
259.1729	10

NAME: Gingerol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.19105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c([H])1)C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIKEY: InChIKey=NLDDIKRKFXEWBK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C17H26O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000213; PUBCHEM CID;
Comment: PrecursorMz=295.19105, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
94.0397	13
103.0551	13
117.0708	36
122.0365	51
131.0493	62
137.0597	999
145.0644	69
162.0665	13
177.0937	15
179.0714	20

NAME: Gingerol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.19105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c([H])1)C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIKEY: InChIKey=NLDDIKRKFXEWBK-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C17H26O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000214; PUBCHEM CID;
Comment: PrecursorMz=295.19105, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 15
66.0465	10
77.0393	11
79.0561	21
81.0723	15
91.0556	39
94.0427	155
103.0571	69
107.0481	14
115.0578	29
117.0727	38
122.0375	388
131.0502	24
137.0607	999
145.0659	17
162.069	15

NAME: Gingerol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 295.19105
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c([H])1)C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIKEY: InChIKey=NLDDIKRKFXEWBK-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C17H26O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000215; PUBCHEM CID;
Comment: PrecursorMz=295.19105, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 19
65.0388	24
66.0464	133
77.0406	85
79.0549	42
81.0707	22
91.0549	97
94.0423	903
95.0511	16
103.0542	93
105.0336	16
107.0526	27
109.0636	11
115.0544	67
116.0645	11
117.0705	25
119.0518	14
122.0367	999
137.0599	633
145.0656	11

NAME: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 599.28707
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(c52)(C([H])(C([H])([H])[H])O[H])c(c(n([H])5)c(c(c4C(O[H])(C([H])([H])[H])[H])n(c(c(C([H])([H])[H])4)c(c(n1)C(=C(c1c([H])c(C(C([H])([H])C(C(O[H])=O)([H])[H])=3)nc(C3C([H])([H])[H])c2[H])C(C(C(O[H])=O)([H])[H])([H])[H])C([H])([H])[H])[H])[H])[H])C([H])([H])[H]
INCHI: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
INCHIKEY: InChIKey=KFKRXESVMDBTNQ-XTHJZNOXNA-N
COLLISIONENERGY: 10
FORMULA: C34H38N4O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000216; PUBCHEM CID;
Comment: PrecursorMz=599.28707, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
599.2847	999

NAME: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 599.28707
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(c52)(C([H])(C([H])([H])[H])O[H])c(c(n([H])5)c(c(c4C(O[H])(C([H])([H])[H])[H])n(c(c(C([H])([H])[H])4)c(c(n1)C(=C(c1c([H])c(C(C([H])([H])C(C(O[H])=O)([H])[H])=3)nc(C3C([H])([H])[H])c2[H])C(C(C(O[H])=O)([H])[H])([H])[H])C([H])([H])[H])[H])[H])[H])C([H])([H])[H]
INCHI: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
INCHIKEY: InChIKey=KFKRXESVMDBTNQ-XTHJZNOXNA-N
COLLISIONENERGY: 20
FORMULA: C34H38N4O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000217; PUBCHEM CID;
Comment: PrecursorMz=599.28707, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 1
599.2862	999

NAME: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 599.28707
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(c52)(C([H])(C([H])([H])[H])O[H])c(c(n([H])5)c(c(c4C(O[H])(C([H])([H])[H])[H])n(c(c(C([H])([H])[H])4)c(c(n1)C(=C(c1c([H])c(C(C([H])([H])C(C(O[H])=O)([H])[H])=3)nc(C3C([H])([H])[H])c2[H])C(C(C(O[H])=O)([H])[H])([H])[H])C([H])([H])[H])[H])[H])[H])C([H])([H])[H]
INCHI: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
INCHIKEY: InChIKey=KFKRXESVMDBTNQ-XTHJZNOXNA-N
COLLISIONENERGY: 30
FORMULA: C34H38N4O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000218; PUBCHEM CID;
Comment: PrecursorMz=599.28707, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 3
555.2603	41
581.2807	10
599.2883	999

NAME: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 599.28707
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(c52)(C([H])(C([H])([H])[H])O[H])c(c(n([H])5)c(c(c4C(O[H])(C([H])([H])[H])[H])n(c(c(C([H])([H])[H])4)c(c(n1)C(=C(c1c([H])c(C(C([H])([H])C(C(O[H])=O)([H])[H])=3)nc(C3C([H])([H])[H])c2[H])C(C(C(O[H])=O)([H])[H])([H])[H])C([H])([H])[H])[H])[H])[H])C([H])([H])[H]
INCHI: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
INCHIKEY: InChIKey=KFKRXESVMDBTNQ-XTHJZNOXNA-N
COLLISIONENERGY: 40
FORMULA: C34H38N4O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000219; PUBCHEM CID;
Comment: PrecursorMz=599.28707, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
437.2175	12
451.2167	19
452.2199	67
467.2207	14
478.2419	18
493.2161	10
495.2401	39
496.2466	102
511.2354	280
522.2596	19
526.2523	13
537.2482	107
539.2391	46
540.2684	144
554.257	11
555.2602	539
581.278	120
584.2629	17
599.2864	999

NAME: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 599.28707
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(c52)(C([H])(C([H])([H])[H])O[H])c(c(n([H])5)c(c(c4C(O[H])(C([H])([H])[H])[H])n(c(c(C([H])([H])[H])4)c(c(n1)C(=C(c1c([H])c(C(C([H])([H])C(C(O[H])=O)([H])[H])=3)nc(C3C([H])([H])[H])c2[H])C(C(C(O[H])=O)([H])[H])([H])[H])C([H])([H])[H])[H])[H])[H])C([H])([H])[H]
INCHI: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
INCHIKEY: InChIKey=KFKRXESVMDBTNQ-XTHJZNOXNA-N
COLLISIONENERGY: 50
FORMULA: C34H38N4O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000220; PUBCHEM CID;
Comment: PrecursorMz=599.28707, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 79
270.1177	11
365.1783	11
378.1896	18
379.1927	165
380.1891	18
391.193	44
392.2017	47
393.2144	232
395.1983	15
404.1945	12
405.2104	58
406.2103	15
407.2266	127
408.1921	15
409.2108	22
418.22	19
419.2248	99
420.2321	21
421.1871	27
422.2147	28
423.2221	111
433.2361	57
436.2202	52
437.2274	348
438.2088	77
439.2133	111
445.2339	11
449.2568	31
450.2227	12
451.2157	454
452.2232	634
453.2341	81
463.2276	49
463.2507	38
464.2076	35
465.2293	57
466.2213	42
467.2199	197
477.237	132
478.2399	256
479.2599	45
480.2295	33
480.2603	14
481.24	265
482.2429	43
483.2343	83
489.2343	11
493.2292	70
495.2456	407
496.2485	416
497.248	67
498.8605	11
504.2486	11
506.2296	11
507.2443	81
510.2136	30
511.237	999
513.2136	11
519.2542	15
521.2608	56
522.262	91
523.2443	22
524.2432	33
525.2368	131
526.2534	18
537.257	287
539.244	201
540.27	267
541.2454	22
551.2255	45
554.2709	11
555.2615	527
563.2763	47
565.2584	27
566.261	15
569.2464	60
581.28	91
583.2528	65
599.2856	154

NAME: Hydrocortisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 363.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIKEY: InChIKey=JYGXADMDTFJGBT-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000221; PUBCHEM CID;
Comment: PrecursorMz=363.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
327.196	14
363.216	999

NAME: Hydrocortisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 363.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIKEY: InChIKey=JYGXADMDTFJGBT-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000222; PUBCHEM CID;
Comment: PrecursorMz=363.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 98
83.0495	10
95.0853	12
97.0652	82
99.0444	12
105.0707	13
107.0858	14
109.065	45
119.0861	26
121.0654	376
123.0813	55
131.0851	20
133.1013	21
135.0816	49
137.098	15
143.086	27
145.1009	42
147.0773	24
147.1155	54
149.0969	32
151.0734	10
155.0845	21
157.1021	44
159.0769	13
159.1125	43
161.0984	39
163.1126	44
167.0907	10
169.1015	40
171.0768	13
171.1035	22
171.1174	24
173.1034	58
175.1121	44
177.125	14
179.1031	10
181.1012	17
183.1168	31
185.115	38
185.1351	19
187.112	79
189.1281	30
191.1121	11
193.1074	13
195.1156	23
197.1195	26
199.1217	31
201.1279	43
203.1209	14
205.1194	19
207.1244	28
209.1326	45
211.1337	20
211.1489	12
213.128	40
215.1447	27
217.1335	15
219.1344	16
221.1317	22
223.1446	50
225.1313	70
227.1426	37
229.1537	22
231.136	30
233.1348	12
235.1366	16
237.1423	20
239.1441	70
241.158	105
243.168	65
245.1496	15
247.1482	14
249.1604	69
251.1515	86
253.1615	33
255.1712	11
257.1573	12
261.1592	20
263.167	42
265.157	27
267.1732	252
268.1812	32
269.1879	199
271.1718	15
273.1628	19
279.1739	59
281.1827	138
283.1702	17
285.1848	41
287.2002	31
291.1744	118
297.1848	152
299.1931	46
309.1846	375
315.1953	44
317.2106	11
327.1953	447
345.2063	193
363.217	999

NAME: Hydrocortisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 363.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIKEY: InChIKey=JYGXADMDTFJGBT-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000223; PUBCHEM CID;
Comment: PrecursorMz=363.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 166
67.0536	27
69.0337	19
69.0686	25
71.0488	14
77.0384	14
79.0539	49
81.0703	70
83.0502	54
91.0544	68
93.0701	118
95.0514	12
95.086	70
97.0651	276
99.0451	33
103.0475	14
105.0703	161
107.0497	27
107.0861	104
109.0655	181
109.1023	19
111.0815	21
115.0549	13
117.0714	68
119.0855	166
121.0653	999
121.103	40
123.08	242
125.0604	16
128.0625	17
129.07	78
130.0798	10
131.086	150
133.0652	42
133.1023	122
135.0811	148
135.119	38
137.0588	14
137.0956	35
139.0776	12
141.0706	65
142.0798	25
143.0863	182
144.0926	12
145.0636	38
145.1013	283
146.1109	21
147.0799	101
147.1173	269
149.096	71
149.1342	37
151.0775	23
153.08	16
154.0777	17
155.0857	98
157.1015	204
159.0796	93
159.1176	197
161.096	116
161.1337	49
163.112	191
165.08	20
167.0853	42
168.094	16
169.1022	182
171.0809	49
171.1177	155
172.1244	29
173.0958	145
173.1327	85
174.1033	12
175.1125	128
177.1271	36
179.0874	32
180.0945	13
181.1018	74
182.1105	10
183.1175	167
185.0964	79
185.1313	131
187.1129	150
187.1504	17
189.1281	71
191.1045	15
193.1044	44
194.1069	13
195.1174	92
196.1256	12
197.0961	36
197.1351	98
199.1126	59
199.1478	54
201.1276	60
203.109	17
203.142	11
205.1132	34
207.118	67
208.1252	16
209.1333	133
210.1404	17
211.1129	51
211.1495	71
212.1311	18
213.1276	102
213.1693	11
215.1429	52
217.1151	18
219.1212	24
220.1263	12
221.1324	63
223.1099	25
223.1469	116
225.1284	149
225.1655	53
226.1358	18
227.143	78
227.1805	10
228.1496	17
229.1552	29
231.1295	23
233.1362	24
234.1342	16
235.1088	10
235.1468	36
237.1323	29
237.168	12
239.1436	147
241.1585	170
242.1665	16
243.1283	11
243.1752	65
245.143	13
247.1474	22
248.1593	12
249.1624	81
250.171	13
251.1551	120
252.147	17
253.1583	99
254.1616	10
255.1703	21
258.1437	10
261.1617	20
263.1366	14
263.1747	40
265.158	35
266.1678	25
267.173	160
268.1828	85
269.1878	147
271.1656	17
273.1651	17
276.15	17
279.174	34
281.1844	97
285.1803	18
286.1905	25
291.1745	47
294.1596	16
297.1858	82
299.1991	17
309.1849	94
312.17	20
315.1949	11
327.195	65
345.2094	14
363.2187	15

NAME: Hydrocortisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 363.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIKEY: InChIKey=JYGXADMDTFJGBT-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000224; PUBCHEM CID;
Comment: PrecursorMz=363.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 146
55.0177	17
55.053	25
57.0334	11
67.0532	68
69.0325	20
69.0692	33
71.0483	18
77.038	58
79.0544	145
81.0698	135
83.049	80
91.0546	272
93.0701	239
95.0479	36
95.0856	105
97.0647	289
99.0428	26
103.0544	27
105.0698	435
107.045	39
107.085	152
109.0648	251
109.106	11
111.0774	17
115.0541	56
116.0627	20
117.0695	190
118.0751	11
119.0853	312
121.0649	999
123.0807	264
125.0581	10
128.0629	102
129.0692	190
130.078	51
131.0853	300
132.0557	12
133.0603	27
133.1004	127
135.0811	109
135.1212	15
137.0953	30
141.0699	124
142.0778	125
143.0852	290
144.0914	46
145.0571	38
145.1003	330
146.1044	30
147.0736	65
147.1153	259
148.0876	26
149.0974	46
153.0692	37
154.077	62
155.0853	167
156.0942	41
157.0538	10
157.1004	205
158.074	32
158.1131	11
159.0758	54
159.1129	187
160.0953	17
161.0966	82
161.1321	12
163.111	155
165.0709	52
166.0792	28
167.0848	89
168.0942	53
169.1012	182
170.0924	12
170.1081	16
171.0757	22
171.1153	133
172.1228	39
173.1	108
173.137	24
174.1033	17
175.1111	66
176.122	11
177.1261	11
178.0777	17
179.0868	53
180.0933	41
181.1008	108
182.1074	38
183.1165	146
184.1107	27
185.1184	123
187.1115	44
189.1285	34
191.0881	22
192.0933	30
193.1024	62
194.109	31
195.1161	95
196.1186	31
197.1229	107
198.1127	13
199.1218	53
200.1169	17
201.1285	25
203.0892	12
205.1032	30
206.1086	29
207.1176	63
208.1235	29
209.1285	79
210.1275	30
211.1302	54
211.1477	32
212.1209	16
213.1299	50
214.1407	11
215.1419	20
217.1078	13
219.1151	27
220.1208	18
221.129	37
223.1353	56
224.124	14
225.1405	63
226.1359	27
227.1435	33
228.1511	25
233.1274	19
234.1282	12
235.1429	31
237.1309	19
238.1403	11
239.1438	45
241.1589	40
242.1637	20
243.1675	14
249.1539	18
250.1439	12
251.143	30
252.1475	13
253.1569	127
261.1356	10
267.1731	21
268.1794	23
281.1536	13
286.1923	13

NAME: Hydrocortisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 363.21726
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIKEY: InChIKey=JYGXADMDTFJGBT-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H30O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000225; PUBCHEM CID;
Comment: PrecursorMz=363.21726, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 136
55.018	42
55.0542	66
57.0317	15
65.04	21
67.0534	173
69.0327	41
69.0694	61
71.0503	16
77.0391	244
79.0553	412
81.0704	253
83.0496	140
91.0546	911
93.0709	382
94.0419	14
95.0487	123
95.086	134
97.0652	446
99.0441	22
103.0543	108
104.0624	20
105.0705	947
107.0484	92
107.0857	168
108.0585	16
109.066	335
111.0826	18
115.0553	244
116.063	82
117.0701	367
118.0737	25
119.0859	534
121.0654	999
121.1125	10
123.0808	256
127.0543	27
128.0626	415
129.071	442
130.0785	175
131.086	398
132.0763	32
132.0958	12
133.0616	40
133.0978	144
135.0809	71
141.0706	338
142.0785	329
143.0859	362
144.0543	18
144.0938	82
145.0608	83
145.1008	347
146.0706	18
146.0864	20
146.1074	29
147.0764	67
147.1163	173
148.0886	92
149.096	34
152.0634	51
153.0703	158
154.0782	157
155.0864	278
156.0943	79
157.0592	24
157.1012	214
158.0742	52
159.0888	121
159.1179	71
160.0871	14
161.1007	55
163.1123	95
165.0711	185
166.0785	72
167.0871	181
168.0945	97
169.1015	182
170.1073	36
171.0737	21
171.1159	111
172.1229	27
173.1021	58
174.1051	38
175.1153	18
178.0795	69
179.0866	138
180.0941	65
181.1014	140
182.1092	53
183.116	126
184.0993	29
185.0961	22
185.1257	60
186.1223	11
187.1122	21
189.1288	10
190.0775	22
191.0876	70
192.0944	65
193.1024	108
194.1083	45
195.1133	94
196.108	39
197.1144	77
198.1072	17
199.1155	38
200.1234	13
202.08	13
203.0884	20
204.0941	18
205.1028	46
206.1104	25
207.1183	52
208.1238	21
209.1282	50
210.1225	18
211.1258	57
211.1548	19
213.1287	30
215.0894	10
217.0992	15
218.1119	10
219.1194	33
220.122	12
221.132	27
223.1261	36
225.1339	48
226.1354	27
227.144	27
228.1496	23
233.1346	13
235.1461	19
237.1278	23
239.145	26
251.1557	13
253.1598	91

NAME: Hydroxybutorphanol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 344.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1
INCHI: InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2
INCHIKEY: InChIKey=NCMXKIHJYUFTRL-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000226; PUBCHEM CID;
Comment: PrecursorMz=344.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
326.2117	16
344.2216	999

NAME: Hydroxybutorphanol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 344.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1
INCHI: InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2
INCHIKEY: InChIKey=NCMXKIHJYUFTRL-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000227; PUBCHEM CID;
Comment: PrecursorMz=344.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 2
326.2108	666
344.2218	999

NAME: Hydroxybutorphanol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 344.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1
INCHI: InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2
INCHIKEY: InChIKey=NCMXKIHJYUFTRL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000228; PUBCHEM CID;
Comment: PrecursorMz=344.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
56.0495	10
96.0825	15
98.0978	27
140.1077	86
145.0668	13
157.0651	17
160.0768	27
173.097	11
185.097	45
199.1127	47
213.1272	11
242.1551	49
282.1866	62
326.2122	999
344.2229	50

NAME: Hydroxybutorphanol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 344.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1
INCHI: InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2
INCHIKEY: InChIKey=NCMXKIHJYUFTRL-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000229; PUBCHEM CID;
Comment: PrecursorMz=344.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 91
55.0541	28
56.0504	144
57.0711	27
58.0658	50
65.0371	14
67.0536	310
69.0698	25
70.0651	80
72.0814	15
79.0538	18
81.0704	39
82.0651	38
83.0496	96
84.0816	16
91.0559	14
94.0669	53
95.0865	16
96.0819	314
98.0971	326
107.05	130
108.0802	10
114.0941	28
117.071	26
121.0664	65
127.0543	10
128.0605	11
128.1082	13
129.0728	34
131.0491	271
132.0571	39
133.0662	101
134.0983	20
136.1136	31
140.1074	336
141.0697	17
143.0858	25
144.0582	49
145.0658	485
146.0676	14
147.0804	33
153.0682	13
154.1253	20
155.0885	28
157.0662	902
157.1134	25
158.0747	26
159.0814	117
160.0772	556
161.0881	21
162.0941	16
165.0705	45
167.0864	38
169.0834	20
170.0736	28
171.0835	291
172.0847	20
173.096	206
174.0917	41
175.1146	15
179.0855	28
181.0866	15
182.0737	24
183.0817	160
184.0883	66
185.0979	859
186.0939	34
187.1111	57
195.0833	18
196.0913	37
197.0977	263
198.1016	46
199.1134	583
200.1084	45
201.129	15
202.1246	25
207.1192	13
210.1061	14
211.1122	27
212.1154	22
213.1278	153
214.1231	26
225.1288	95
226.1247	18
240.1449	24
241.1417	14
242.1551	291
244.1452	28
254.1549	13
282.1861	471
308.2015	21
326.2133	999

NAME: Hydroxybutorphanol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 344.22268
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1
INCHI: InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2
INCHIKEY: InChIKey=NCMXKIHJYUFTRL-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H29NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000230; PUBCHEM CID;
Comment: PrecursorMz=344.22268, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 86
55.0546	22
56.0499	58
57.0692	17
58.065	13
65.0378	24
67.054	194
69.0701	14
70.0649	33
77.0413	14
79.0555	28
80.0502	11
81.0699	22
82.0657	21
83.0509	35
84.0803	12
91.0553	34
94.066	37
95.0842	11
96.0808	94
98.0962	77
103.0547	23
105.0698	37
107.0503	155
115.0541	37
117.0694	86
121.0642	64
127.0549	27
128.0628	63
129.0703	98
131.0493	461
132.0574	79
133.0656	114
134.0946	13
136.1111	12
140.1075	12
141.069	42
142.0767	25
143.0859	39
144.0574	106
145.0648	424
146.0641	16
147.0784	29
152.063	34
153.0682	38
154.0791	18
155.0862	33
156.0894	10
157.0656	999
157.1139	20
158.0737	54
159.0812	82
160.0757	182
165.0707	77
166.0785	25
167.0867	38
169.0706	29
169.1035	13
170.074	52
171.0818	219
172.0804	21
173.0939	63
174.0922	18
178.0821	10
179.086	36
181.0677	57
182.0722	30
183.0808	109
184.0869	82
185.0958	280
186.0936	38
187.1093	15
195.0828	26
196.088	28
197.0962	110
198.0989	44
199.1104	95
200.1048	23
211.1099	11
212.1074	30
213.1231	26
225.1217	10
226.1231	13
240.138	13
242.1551	23
282.1854	32
326.2084	13

NAME: Hydroxyphenethylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c([H])c(c([H])1)C([H])([H])C([H])([H])N([H])[H]
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000231; PUBCHEM CID;
Comment: PrecursorMz=138.092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
121.0662	999
138.0933	68

NAME: Hydroxyphenethylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c([H])c(c([H])1)C([H])([H])C([H])([H])N([H])[H]
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000232; PUBCHEM CID;
Comment: PrecursorMz=138.092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
77.0394	305
91.0554	372
93.0713	418
95.0502	113
103.0556	553
121.0658	999

NAME: Hydroxyphenethylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c([H])c(c([H])1)C([H])([H])C([H])([H])N([H])[H]
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000233; PUBCHEM CID;
Comment: PrecursorMz=138.092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 12
51.0235	23
65.0384	71
77.0388	999
78.046	22
91.0546	373
93.0702	47
94.0417	48
95.0496	335
102.0476	37
103.0548	287
118.0655	18
121.0644	28

NAME: Hydroxyphenethylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c([H])c(c([H])1)C([H])([H])C([H])([H])N([H])[H]
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000234; PUBCHEM CID;
Comment: PrecursorMz=138.092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
51.0234	120
65.0379	208
66.0454	43
75.0232	14
77.0387	999
78.0455	45
91.0544	227
94.0419	76
95.0494	245
102.0461	36
103.0541	38
118.0642	19
119.0491	11

NAME: Hydroxyphenethylamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 138.092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c([H])c(c([H])1)C([H])([H])C([H])([H])N([H])[H]
INCHI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIKEY: InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C8H11NO
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000235; PUBCHEM CID;
Comment: PrecursorMz=138.092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 23
50.0156	11
51.0234	398
52.0316	13
53.0398	14
55.0172	18
62.0133	10
63.0227	50
65.0379	464
66.0457	109
74.015	57
75.0232	81
76.0299	38
77.0389	999
78.0469	56
79.0203	17
89.0399	12
91.0547	189
93.0324	17
94.0427	89
95.0495	219
102.0465	55
103.0541	11
118.0649	17

NAME: Isoxsuprine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIKEY: InChIKey=BMUKKTUHUDJSNZ-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000236; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
284.164	323
302.1736	999

NAME: Isoxsuprine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIKEY: InChIKey=BMUKKTUHUDJSNZ-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000237; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
58.0652	12
105.0705	12
107.05	85
133.0654	46
135.0809	144
148.0768	14
149.0847	45
150.0919	204
151.0763	18
152.1075	24
190.1234	63
284.1634	999
302.175	12

NAME: Isoxsuprine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIKEY: InChIKey=BMUKKTUHUDJSNZ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000238; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 34
57.0341	14
58.0649	46
77.0389	77
79.0551	97
84.0819	15
91.0548	21
95.0496	115
103.0544	15
105.0704	368
107.0495	999
107.0888	12
108.057	53
109.0651	36
115.0541	22
117.0694	11
121.0653	25
131.0491	14
132.0687	13
133.0644	439
134.0665	24
135.0795	285
145.0655	16
147.0695	22
148.0755	66
149.0835	144
150.0916	387
151.0759	15
158.0741	16
159.0812	11
160.0755	12
162.0924	26
176.1077	30
190.1226	39
284.1645	47

NAME: Isoxsuprine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIKEY: InChIKey=BMUKKTUHUDJSNZ-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000239; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 36
55.0186	12
56.0506	11
57.0339	12
58.065	39
65.0381	15
77.0392	335
79.0549	298
81.0709	12
91.0552	69
94.0419	11
95.0496	205
103.0549	101
105.0705	687
107.0497	999
108.0576	64
109.0655	46
115.0551	71
117.0672	15
118.0617	12
120.051	17
121.0655	36
131.0505	38
132.0637	26
133.0633	253
134.0638	25
135.0735	106
145.0646	14
146.0622	23
147.0687	13
148.0755	44
149.0831	55
150.0917	53
158.075	12
159.0796	15
160.0763	23
162.0918	11

NAME: Isoxsuprine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 302.17573
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIKEY: InChIKey=BMUKKTUHUDJSNZ-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H23NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000240; PUBCHEM CID;
Comment: PrecursorMz=302.17573, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 37
51.0232	10
55.0176	23
56.0488	12
57.0352	11
58.0651	37
65.0382	59
77.039	999
79.0548	638
80.059	12
81.0696	21
90.0479	13
91.0549	167
93.0712	19
94.0421	49
95.0495	385
103.0547	287
104.0604	11
105.0704	626
107.0497	969
108.0578	55
109.0648	50
115.0551	155
117.0628	24
118.0623	43
119.0511	14
120.0479	38
121.0656	46
131.0504	58
132.0612	34
133.0604	130
134.0618	44
135.0701	69
144.0615	14
145.0667	16
146.0594	46
148.0762	42
160.0766	27

NAME: Ketorolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIKEY: InChIKey=OZWKMVRBQXNZKK-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000241; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
105.0332	91
106.0653	21
256.0948	999

NAME: Ketorolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIKEY: InChIKey=OZWKMVRBQXNZKK-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000242; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
77.0386	28
95.05	13
105.0335	999
106.0657	27
178.0498	41
210.0916	14
256.0952	69

NAME: Ketorolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIKEY: InChIKey=OZWKMVRBQXNZKK-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000243; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
77.0392	337
95.0498	129
105.0339	999
105.0648	15
106.0663	15
118.0658	11
132.0448	21
133.0526	12
178.0489	98
210.0903	16

NAME: Ketorolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIKEY: InChIKey=OZWKMVRBQXNZKK-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000244; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 13
77.0392	999
78.04	13
79.0538	17
95.0499	341
104.0502	49
105.036	680
106.0668	24
118.0648	27
132.0447	37
133.053	18
134.0605	16
178.0493	35
210.0906	31

NAME: Ketorolac; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.09748
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIKEY: InChIKey=OZWKMVRBQXNZKK-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H13NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000245; PUBCHEM CID;
Comment: PrecursorMz=256.09748, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 12
51.024	26
65.0387	16
77.0389	999
78.0418	37
79.0534	31
95.0496	278
104.0503	63
105.0473	264
106.0651	14
118.0653	24
132.0452	12
167.0752	10

NAME: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 556.27724
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
INCHI: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
INCHIKEY: InChIKey=URLZCHNOLZSCCA-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C28H37N5O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000246; PUBCHEM CID;
Comment: PrecursorMz=556.27724, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
425.1808	18
556.2671	999

NAME: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 556.27724
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
INCHI: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
INCHIKEY: InChIKey=URLZCHNOLZSCCA-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C28H37N5O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000247; PUBCHEM CID;
Comment: PrecursorMz=556.27724, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 27
120.0816	70
132.1021	14
136.0762	48
177.1027	53
205.0971	152
221.0915	69
234.1236	16
262.1174	90
278.1118	345
279.1688	211
318.1801	13
323.1384	13
336.1915	109
347.2071	19
375.2028	62
379.1883	10
380.1605	35
393.2128	55
397.1844	999
403.1967	18
425.1798	530
443.1925	32
465.2491	10
493.2437	30
510.2698	87
538.2642	93
556.2729	587

NAME: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 556.27724
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
INCHI: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
INCHIKEY: InChIKey=URLZCHNOLZSCCA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C28H37N5O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000248; PUBCHEM CID;
Comment: PrecursorMz=556.27724, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 38
86.0965	57
115.0502	17
120.0807	860
132.102	75
136.0757	457
148.076	41
177.1022	548
193.0968	106
204.0651	12
205.0969	193
217.0965	23
221.0912	728
223.1071	15
233.0916	72
233.1639	30
234.1231	158
238.1223	25
244.1069	20
250.118	17
260.1024	11
261.0864	15
261.1595	13
262.1176	155
272.1026	12
278.1114	999
279.1695	229
289.1535	13
295.1438	35
323.1389	75
346.1759	33
347.2075	21
352.1656	11
375.2026	28
379.1808	22
380.1611	54
397.187	284
425.1816	15
465.2506	14

NAME: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 556.27724
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
INCHI: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
INCHIKEY: InChIKey=URLZCHNOLZSCCA-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C28H37N5O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000249; PUBCHEM CID;
Comment: PrecursorMz=556.27724, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 23
86.0967	57
91.0544	22
115.0506	34
119.0493	33
120.0808	999
132.0988	42
136.0758	668
147.044	17
148.0759	91
165.1026	11
177.1026	247
193.0975	142
204.0665	15
205.0977	19
217.097	10
221.0916	478
233.0923	39
234.1241	30
238.1229	17
244.1074	13
278.1127	75
279.1694	18
295.1441	19

NAME: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 556.27724
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
INCHI: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
INCHIKEY: InChIKey=URLZCHNOLZSCCA-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C28H37N5O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000250; PUBCHEM CID;
Comment: PrecursorMz=556.27724, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 16
86.0966	57
87.0553	17
91.0546	69
103.0546	17
115.0507	22
119.0495	85
120.0808	999
132.0883	29
136.0756	805
147.0451	19
148.0759	132
165.1027	11
176.0715	11
177.1028	72
193.0973	96
221.092	101

NAME: Mebeverine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 430.25946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1
INCHI: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
INCHIKEY: InChIKey=VYVKHNNGDFVQGA-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C25H35NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000251; PUBCHEM CID;
Comment: PrecursorMz=430.25946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
149.0963	17
430.2548	999

NAME: Mebeverine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 430.25946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1
INCHI: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
INCHIKEY: InChIKey=VYVKHNNGDFVQGA-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C25H35NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000252; PUBCHEM CID;
Comment: PrecursorMz=430.25946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
100.1128	17
121.0652	59
149.0957	800
248.2004	11
430.2576	999

NAME: Mebeverine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 430.25946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1
INCHI: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
INCHIKEY: InChIKey=VYVKHNNGDFVQGA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C25H35NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000253; PUBCHEM CID;
Comment: PrecursorMz=430.25946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
91.0548	12
100.1124	22
121.0648	692
149.0957	999
165.0546	31

NAME: Mebeverine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 430.25946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1
INCHI: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
INCHIKEY: InChIKey=VYVKHNNGDFVQGA-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C25H35NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000254; PUBCHEM CID;
Comment: PrecursorMz=430.25946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 7
91.0547	43
93.0705	20
100.112	14
109.0655	25
121.0645	999
149.096	240
165.0546	27

NAME: Mebeverine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 430.25946
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1
INCHI: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
INCHIKEY: InChIKey=VYVKHNNGDFVQGA-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C25H35NO5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000255; PUBCHEM CID;
Comment: PrecursorMz=430.25946, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 9
77.039	18
91.055	118
93.0705	28
100.1126	10
109.0655	44
121.0645	999
134.0727	18
149.0961	44
165.0552	17

NAME: Mefenamic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 242.11822
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])2)c(c([H])c([H])c([H])2)N([H])c(c([H])1)c(C([H])([H])[H])c(C([H])([H])[H])c([H])c([H])1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000256; PUBCHEM CID;
Comment: PrecursorMz=242.11822, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
224.1063	891
242.1164	999

NAME: Mefenamic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 242.11822
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])2)c(c([H])c([H])c([H])2)N([H])c(c([H])1)c(C([H])([H])[H])c(C([H])([H])[H])c([H])c([H])1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000257; PUBCHEM CID;
Comment: PrecursorMz=242.11822, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 2
209.0834	93
224.1059	999

NAME: Mefenamic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 242.11822
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])2)c(c([H])c([H])c([H])2)N([H])c(c([H])1)c(C([H])([H])[H])c(C([H])([H])[H])c([H])c([H])1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000258; PUBCHEM CID;
Comment: PrecursorMz=242.11822, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
179.0734	16
180.081	195
181.0891	68
183.0686	13
194.0973	13
208.0759	210
209.0827	999
222.0918	35
223.0997	29
224.1065	412

NAME: Mefenamic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 242.11822
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])2)c(c([H])c([H])c([H])2)N([H])c(c([H])1)c(C([H])([H])[H])c(C([H])([H])[H])c([H])c([H])1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000259; PUBCHEM CID;
Comment: PrecursorMz=242.11822, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 17
152.0635	20
153.0691	12
154.0676	10
166.0666	16
167.075	13
178.0679	14
179.0747	106
180.082	999
181.0901	94
183.0692	27
193.0901	14
194.0957	39
207.0698	34
208.0768	600
209.0851	343
222.0922	34
224.1086	18

NAME: Mefenamic_Acid; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 242.11822
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c([H])2)c(c([H])c([H])c([H])2)N([H])c(c([H])1)c(C([H])([H])[H])c(C([H])([H])[H])c([H])c([H])1
INCHI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIKEY: InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H15NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000260; PUBCHEM CID;
Comment: PrecursorMz=242.11822, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 25
77.0393	26
128.0517	22
139.0544	11
140.0507	11
151.0551	20
152.0624	162
153.0687	54
154.066	35
166.0656	27
167.0738	22
169.0658	19
178.0659	87
179.0734	345
180.081	999
181.0885	17
183.0683	13
191.0739	11
192.0814	16
193.0889	22
194.0966	27
196.0766	10
207.0676	46
208.0757	238
209.0836	20
222.0908	11

NAME: Meprobamate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 219.1346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])OC(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
INCHIKEY: InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C9H18N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000261; PUBCHEM CID;
Comment: PrecursorMz=219.1346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
97.1018	155
115.1127	13
158.1167	999
219.1333	53

NAME: Meprobamate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 219.1346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])OC(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
INCHIKEY: InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C9H18N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000262; PUBCHEM CID;
Comment: PrecursorMz=219.1346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 9
55.0545	635
59.0495	26
62.0239	55
69.07	227
71.0861	21
73.0649	21
97.1017	999
115.1125	60
158.1178	243

NAME: Meprobamate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 219.1346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])OC(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
INCHIKEY: InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C9H18N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000263; PUBCHEM CID;
Comment: PrecursorMz=219.1346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
55.0543	999
57.07	10
59.049	44
62.0234	94
69.07	221
71.0857	12
73.065	12
97.1025	78

NAME: Meprobamate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 219.1346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])OC(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
INCHIKEY: InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C9H18N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000264; PUBCHEM CID;
Comment: PrecursorMz=219.1346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 6
53.0398	17
55.0545	999
57.0701	11
59.0488	38
62.0237	111
69.0702	109

NAME: Meprobamate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 219.1346
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])OC(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
INCHIKEY: InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C9H18N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000265; PUBCHEM CID;
Comment: PrecursorMz=219.1346, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 6
53.0393	49
55.0545	999
59.0499	20
62.0237	147
67.0536	19
69.0699	41

NAME: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 574.23366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O
INCHI: InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIKEY: InChIKey=YFGBQHOOROIVKG-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C27H35N5O7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000266; PUBCHEM CID;
Comment: PrecursorMz=574.23366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
397.1848	15
425.1784	27
574.2266	999

NAME: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 574.23366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O
INCHI: InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIKEY: InChIKey=YFGBQHOOROIVKG-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C27H35N5O7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000267; PUBCHEM CID;
Comment: PrecursorMz=574.23366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 25
120.0805	70
136.0752	51
150.0579	102
177.1013	48
205.0961	119
221.0905	72
234.1217	16
262.1167	92
278.1104	364
297.1242	244
323.1357	13
354.1461	125
380.1589	34
393.1581	29
397.1844	999
411.1668	67
421.1501	21
425.1785	509
443.188	25
463.1928	13
480.219	50
511.1961	12
528.2253	35
556.2173	74
574.2278	575

NAME: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 574.23366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O
INCHI: InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIKEY: InChIKey=YFGBQHOOROIVKG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C27H35N5O7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000268; PUBCHEM CID;
Comment: PrecursorMz=574.23366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 40
104.0535	53
115.0497	20
120.0807	843
133.0328	27
136.0755	458
148.0754	40
150.0583	304
177.1023	500
193.0964	99
203.1185	13
204.0653	13
205.0973	167
217.097	25
221.0914	728
223.1104	12
233.0916	58
234.1241	165
238.1235	24
244.1048	17
249.1223	22
250.1193	19
251.1206	25
259.11	12
261.084	13
262.1183	140
272.106	13
278.1124	999
280.1266	12
295.1403	32
297.1262	243
316.1296	24
317.1601	21
323.1406	80
352.1671	12
379.1819	15
380.1573	45
393.1547	26
397.1869	269
425.1756	12
435.2034	20

NAME: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 574.23366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O
INCHI: InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIKEY: InChIKey=YFGBQHOOROIVKG-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C27H35N5O7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000269; PUBCHEM CID;
Comment: PrecursorMz=574.23366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 28
91.0543	22
104.0531	57
115.0501	37
119.0503	30
120.0809	999
132.0819	12
133.0321	43
136.0759	662
147.045	13
148.0764	97
150.0585	109
165.1027	15
177.1023	242
189.1032	10
193.0973	152
203.1183	21
204.0648	16
205.0967	18
217.1001	12
221.092	522
233.0921	36
234.1228	34
238.1226	18
244.1074	16
262.1192	10
278.1136	86
295.1422	19
297.1263	21

NAME: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 574.23366
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O
INCHI: InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIKEY: InChIKey=YFGBQHOOROIVKG-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C27H35N5O7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000270; PUBCHEM CID;
Comment: PrecursorMz=574.23366, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 19
87.0548	15
91.0548	64
103.0542	16
104.054	56
107.0473	10
115.0499	28
119.0494	81
120.081	999
130.0572	12
132.0819	18
133.0313	46
136.0759	808
147.0442	18
148.0756	136
150.058	40
176.0729	13
177.1024	79
193.0977	114
221.0923	126

NAME: Methotrexate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 455.17926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N(C([H])([H])[H])C([H])([H])c(c([H])1)nc(c(N([H])[H])2)c(nc(N([H])[H])n2)n1
INCHI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
INCHIKEY: InChIKey=FBOZXECLQNJBKD-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C20H22N8O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000271; PUBCHEM CID;
Comment: PrecursorMz=455.17926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
308.1248	80
455.1768	999

NAME: Methotrexate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 455.17926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N(C([H])([H])[H])C([H])([H])c(c([H])1)nc(c(N([H])[H])2)c(nc(N([H])[H])n2)n1
INCHI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
INCHIKEY: InChIKey=FBOZXECLQNJBKD-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C20H22N8O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000272; PUBCHEM CID;
Comment: PrecursorMz=455.17926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
134.0591	19
175.0712	22
308.122	999
455.1776	71

NAME: Methotrexate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 455.17926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N(C([H])([H])[H])C([H])([H])c(c([H])1)nc(c(N([H])[H])2)c(nc(N([H])[H])n2)n1
INCHI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
INCHIKEY: InChIKey=FBOZXECLQNJBKD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H22N8O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000273; PUBCHEM CID;
Comment: PrecursorMz=455.17926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 5
134.0602	519
175.0721	544
176.0804	37
177.0874	33
308.1241	999

NAME: Methotrexate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 455.17926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N(C([H])([H])[H])C([H])([H])c(c([H])1)nc(c(N([H])[H])2)c(nc(N([H])[H])n2)n1
INCHI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
INCHIKEY: InChIKey=FBOZXECLQNJBKD-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C20H22N8O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000274; PUBCHEM CID;
Comment: PrecursorMz=455.17926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
133.0501	45
134.0601	518
148.0629	11
160.0614	25
175.0724	999
176.0801	138
177.0874	54
308.1226	50

NAME: Methotrexate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 455.17926
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N(C([H])([H])[H])C([H])([H])c(c([H])1)nc(c(N([H])[H])2)c(nc(N([H])[H])n2)n1
INCHI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
INCHIKEY: InChIKey=FBOZXECLQNJBKD-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C20H22N8O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000275; PUBCHEM CID;
Comment: PrecursorMz=455.17926, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 13
106.042	12
106.0642	39
121.0501	24
133.0508	183
134.0597	396
135.0601	25
148.0615	66
150.0752	13
159.0565	15
160.0627	53
175.0725	999
176.08	202
177.0888	37

NAME: Methylergonovine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 340.20262
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2
INCHI: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
INCHIKEY: InChIKey=UNBRKDKAWYKMIV-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C20H25N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000276; PUBCHEM CID;
Comment: PrecursorMz=340.20262, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
297.1592	12
340.2007	999

NAME: Methylergonovine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 340.20262
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2
INCHI: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
INCHIKEY: InChIKey=UNBRKDKAWYKMIV-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C20H25N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000277; PUBCHEM CID;
Comment: PrecursorMz=340.20262, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
180.0825	19
197.1088	81
208.0782	222
223.1242	337
225.1054	23
251.1202	39
269.1299	32
279.1507	58
297.161	286
309.1609	13
322.1932	34
325.1815	19
340.2035	999

NAME: Methylergonovine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 340.20262
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2
INCHI: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
INCHIKEY: InChIKey=UNBRKDKAWYKMIV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H25N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000278; PUBCHEM CID;
Comment: PrecursorMz=340.20262, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 33
72.081	11
90.0919	15
126.0919	17
144.1005	14
167.0762	17
168.081	22
180.0813	247
181.0833	20
182.0926	79
190.0655	18
191.0738	44
192.0813	79
193.0805	23
194.0959	61
195.102	13
196.1109	22
197.108	141
206.0922	11
207.0816	169
208.0804	999
209.1062	12
220.088	15
221.1071	51
222.1148	21
223.1222	782
224.094	25
225.1018	46
251.1228	31
269.1276	23
279.148	22
297.158	45
325.1783	18
340.203	39

NAME: Methylergonovine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 340.20262
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2
INCHI: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
INCHIKEY: InChIKey=UNBRKDKAWYKMIV-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C20H25N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000279; PUBCHEM CID;
Comment: PrecursorMz=340.20262, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 33
72.0809	12
90.0923	13
129.0711	10
152.0627	20
153.0696	110
154.0655	50
156.0797	13
165.0708	28
167.0752	123
168.0811	51
178.0663	13
179.0753	36
180.0812	502
181.0805	119
182.0891	197
190.0661	94
191.0736	262
192.0817	163
193.0792	108
194.0953	88
195.1026	41
196.1099	39
197.108	115
205.0766	13
206.0867	37
207.0827	999
208.0867	775
209.1067	27
220.0952	27
221.107	102
222.1151	30
223.1229	231
224.0952	10

NAME: Methylergonovine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 340.20262
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2
INCHI: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
INCHIKEY: InChIKey=UNBRKDKAWYKMIV-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C20H25N3O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000280; PUBCHEM CID;
Comment: PrecursorMz=340.20262, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 38
129.0704	18
140.0628	12
141.0698	14
152.0627	118
153.0695	253
154.0659	102
155.0758	21
156.0812	11
163.0553	12
164.0634	62
165.07	58
166.0685	21
167.0745	176
168.0809	42
169.0699	12
171.0811	12
178.0666	69
179.0732	92
180.0786	367
181.0775	149
182.0866	141
190.0659	87
191.0734	268
192.081	112
193.0786	116
194.0959	61
195.1008	25
196.1054	14
197.1081	30
205.0767	32
206.0829	66
207.0849	999
208.0908	140
209.1055	15
220.0985	26
221.1074	66
222.1149	10
223.1228	37

NAME: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 462.17652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(Oc(c([H])6)c(O5)c(c(c([H])6)2)C(C([H])([H])3)(C([H])54)C([H])(C([H])=C([H])C([H])(O[H])4)C([H])(N(C([H])([H])[H])C([H])([H])3)C([H])([H])2)1
INCHI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)
INCHIKEY: InChIKey=WAEXKFONHRHFBZ-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C23H27NO9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000281; PUBCHEM CID;
Comment: PrecursorMz=462.17652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
462.1736	999

NAME: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 462.17652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(Oc(c([H])6)c(O5)c(c(c([H])6)2)C(C([H])([H])3)(C([H])54)C([H])(C([H])=C([H])C([H])(O[H])4)C([H])(N(C([H])([H])[H])C([H])([H])3)C([H])([H])2)1
INCHI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)
INCHIKEY: InChIKey=WAEXKFONHRHFBZ-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C23H27NO9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000282; PUBCHEM CID;
Comment: PrecursorMz=462.17652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 2
286.1406	186
462.1711	999

NAME: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 462.17652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(Oc(c([H])6)c(O5)c(c(c([H])6)2)C(C([H])([H])3)(C([H])54)C([H])(C([H])=C([H])C([H])(O[H])4)C([H])(N(C([H])([H])[H])C([H])([H])3)C([H])([H])2)1
INCHI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)
INCHIKEY: InChIKey=WAEXKFONHRHFBZ-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C23H27NO9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000283; PUBCHEM CID;
Comment: PrecursorMz=462.17652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
229.086	16
268.1318	12
286.1429	999
462.1757	218

NAME: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 462.17652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(Oc(c([H])6)c(O5)c(c(c([H])6)2)C(C([H])([H])3)(C([H])54)C([H])(C([H])=C([H])C([H])(O[H])4)C([H])(N(C([H])([H])[H])C([H])([H])3)C([H])([H])2)1
INCHI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)
INCHIKEY: InChIKey=WAEXKFONHRHFBZ-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C23H27NO9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000284; PUBCHEM CID;
Comment: PrecursorMz=462.17652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 15
58.0652	12
147.0446	12
165.0726	13
173.0599	23
183.0807	25
185.0604	30
193.0701	15
201.0912	87
209.0646	23
211.0761	33
219.0815	11
227.0726	13
229.086	71
268.1335	28
286.1435	999

NAME: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 462.17652
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(Oc(c([H])6)c(O5)c(c(c([H])6)2)C(C([H])([H])3)(C([H])54)C([H])(C([H])=C([H])C([H])(O[H])4)C([H])(N(C([H])([H])[H])C([H])([H])3)C([H])([H])2)1
INCHI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)
INCHIKEY: InChIKey=WAEXKFONHRHFBZ-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C23H27NO9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000285; PUBCHEM CID;
Comment: PrecursorMz=462.17652, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 58
58.0641	45
73.0268	16
85.0275	12
121.0654	20
123.044	41
129.0701	10
131.0665	10
141.07	21
145.0665	75
147.0439	85
153.0713	66
155.0873	146
157.0654	90
158.077	13
159.0822	18
160.0606	26
161.0611	20
165.0703	177
166.0795	27
167.0858	14
168.058	12
169.0668	17
171.0466	24
171.0874	11
173.0625	148
173.0957	37
178.0817	25
179.0843	21
181.0671	150
181.1108	15
183.0805	198
184.0553	13
185.0605	206
186.0676	21
187.0756	34
191.0863	89
193.0694	84
193.1055	14
194.0741	12
198.0697	23
199.0759	71
201.0904	415
207.0857	17
209.0653	158
211.0761	208
213.0693	13
214.0791	11
219.0818	53
221.0969	30
222.0608	12
225.0897	17
227.0745	99
229.0867	197
237.0926	41
239.1051	27
253.108	11
268.1304	56
286.1442	999

NAME: Naltrexone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 342.17065
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIKEY: InChIKey=DQCKKXVULJGBQN-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C20H23NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000286; PUBCHEM CID;
Comment: PrecursorMz=342.17065, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
324.1594	21
342.1693	999

NAME: Naltrexone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 342.17065
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIKEY: InChIKey=DQCKKXVULJGBQN-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C20H23NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000287; PUBCHEM CID;
Comment: PrecursorMz=342.17065, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
267.1266	33
270.1129	53
282.14	33
324.1605	910
342.1717	999

NAME: Naltrexone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 342.17065
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIKEY: InChIKey=DQCKKXVULJGBQN-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C20H23NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000288; PUBCHEM CID;
Comment: PrecursorMz=342.17065, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 42
55.054	78
147.0647	13
148.0775	12
161.0601	31
173.0621	28
181.0667	24
185.0621	19
199.0762	40
200.1068	15
201.1105	22
202.1232	11
209.0965	10
210.0913	24
211.0762	25
212.0727	34
213.0869	35
214.0903	11
215.0771	19
225.0912	16
226.087	28
227.0784	63
228.1024	117
236.1052	11
239.0995	15
240.1032	24
241.099	20
242.1155	15
252.1032	30
253.1078	26
254.1211	33
255.1044	12
264.1067	12
267.1257	351
268.1261	15
269.1106	28
270.1126	403
278.1262	14
282.1476	297
296.1586	28
306.1515	13
324.1604	999
342.172	87

NAME: Naltrexone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 342.17065
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIKEY: InChIKey=DQCKKXVULJGBQN-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C20H23NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000289; PUBCHEM CID;
Comment: PrecursorMz=342.17065, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 130
55.0543	433
69.0331	10
79.0536	12
80.0508	22
81.0692	11
82.0654	23
91.0567	12
94.0644	13
103.0538	11
106.0658	16
115.057	16
117.0666	12
118.0649	38
119.0663	20
121.0646	15
123.0463	14
128.061	18
129.0689	25
130.0659	11
131.0806	21
132.0793	14
134.057	11
134.0979	22
137.0617	18
141.0702	25
143.067	18
143.0828	11
144.0688	10
145.0656	33
146.0605	51
147.0633	114
148.0758	67
149.0586	14
152.0657	18
153.0712	79
154.0739	14
155.0831	33
156.079	14
157.0658	62
158.0857	25
159.0883	12
160.0747	58
161.0607	219
162.0597	11
165.0732	46
166.0755	23
167.0855	70
168.0797	33
169.0686	43
170.0764	22
171.0803	46
172.1101	28
173.0624	139
174.0573	40
175.0724	24
177.0728	12
178.0773	15
179.0878	43
180.0817	20
181.0687	161
182.092	64
183.0791	77
184.0739	101
185.066	158
186.0824	24
187.075	43
188.0854	14
191.0849	16
193.0811	26
194.0889	39
195.0815	65
196.0841	62
197.07	83
198.0844	98
199.0765	158
200.0945	103
200.1102	55
201.0959	46
202.1034	30
203.0789	11
206.0992	15
207.0834	46
208.0862	34
209.0836	59
210.0898	141
211.0767	224
212.072	999
213.0819	242
214.0886	61
215.0772	36
219.079	12
220.0887	16
221.0859	20
222.0923	38
223.0779	36
224.0942	73
225.086	70
226.0866	272
227.0829	122
228.1024	482
232.088	11
234.0923	29
235.0841	31
236.1034	43
237.0882	28
238.1141	95
239.1111	91
240.1035	120
241.0986	66
242.1093	74
249.0999	11
250.0984	26
251.0933	21
252.105	152
253.0998	47
254.1139	106
255.0981	25
264.1179	34
265.1075	13
266.1206	53
267.1262	778
268.1157	64
269.1081	22
270.113	370
278.1195	11
280.1353	21
282.1462	209
296.1598	23
306.1476	12
324.1602	176

NAME: Naltrexone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 342.17065
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIKEY: InChIKey=DQCKKXVULJGBQN-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C20H23NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000290; PUBCHEM CID;
Comment: PrecursorMz=342.17065, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 113
55.0541	352
79.0534	21
80.0497	17
82.0644	12
91.0547	25
94.0678	10
103.0555	17
105.069	16
106.0659	11
115.0549	55
117.0638	37
118.0645	49
119.069	17
127.0526	11
128.0625	65
129.0699	57
130.0661	22
131.0512	33
132.0791	11
133.0643	10
134.0632	13
139.0536	10
141.0705	63
142.0765	14
143.0597	25
143.0828	15
144.0708	29
145.0657	64
146.0561	42
147.0569	52
148.0732	25
152.061	75
153.07	122
154.0679	41
155.0831	58
156.08	62
157.0677	90
158.0761	19
160.0695	32
161.0604	169
165.0694	109
166.0707	54
167.0776	83
168.0753	65
169.0696	63
170.0744	39
171.069	59
172.07	21
172.096	10
173.0597	56
174.0631	20
177.0709	11
178.077	35
179.0845	33
180.0816	53
181.0708	112
182.0888	72
183.0705	150
184.0729	239
185.0621	148
186.0863	27
187.0736	20
189.0716	16
191.0801	22
192.0856	13
193.0773	26
194.083	42
195.0765	47
196.0783	61
197.0711	86
198.0853	97
199.0736	91
200.0861	76
201.0898	12
202.0791	11
204.0819	13
205.0784	13
206.0897	16
207.0772	31
208.0811	37
209.0773	39
210.0869	87
211.0663	255
212.0709	999
213.0786	131
214.0897	22
215.081	11
219.0792	11
220.0875	17
221.0887	15
222.0894	27
223.0761	24
224.0847	50
225.0822	36
226.0858	174
227.0854	30
228.1011	84
234.09	18
235.0862	13
236.0804	25
237.0861	19
238.1033	47
239.102	28
240.0987	56
241.1013	11
242.0978	15
250.0867	13
252.1044	52
254.1078	20
266.1165	24
267.1248	79
270.1107	24
282.135	10

NAME: Nandrolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.20122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C([H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
INCHIKEY: InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N
COLLISIONENERGY: 10
FORMULA: C18H26O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000291; PUBCHEM CID;
Comment: PrecursorMz=275.20122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
257.1898	14
275.1979	999

NAME: Nandrolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.20122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C([H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
INCHIKEY: InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N
COLLISIONENERGY: 20
FORMULA: C18H26O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000292; PUBCHEM CID;
Comment: PrecursorMz=275.20122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 50
79.0555	12
81.0705	52
83.0498	90
91.055	12
93.0707	42
95.0863	57
105.0706	28
107.0487	49
107.087	42
109.0655	321
109.1082	12
117.0711	12
119.0862	32
121.1017	53
123.082	18
131.0862	35
133.1012	37
135.0756	17
135.1164	114
143.0859	45
145.1013	172
147.0737	13
147.1169	113
149.093	34
149.1302	86
157.1019	49
159.117	46
161.0993	86
161.1366	30
163.1124	91
169.1014	25
171.1174	42
173.1326	24
175.1252	81
183.1174	74
185.1333	100
187.1478	123
189.1275	11
197.133	71
199.1486	159
201.1286	49
203.1431	65
211.148	34
213.164	46
215.1623	28
229.1805	22
231.1736	52
239.179	408
257.1891	524
275.1993	999

NAME: Nandrolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.20122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C([H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
INCHIKEY: InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N
COLLISIONENERGY: 30
FORMULA: C18H26O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000293; PUBCHEM CID;
Comment: PrecursorMz=275.20122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 64
55.0537	18
67.0537	68
69.0697	23
77.0392	19
79.0547	149
81.07	223
83.0496	303
85.0654	12
91.0549	149
93.0702	251
95.0495	16
95.086	149
97.0646	31
105.0704	210
107.0491	118
107.0857	164
109.0649	999
109.1026	43
111.0793	19
117.0703	73
119.0859	170
121.063	14
121.1014	89
123.0802	51
128.0626	16
129.0703	63
130.0768	11
131.0857	117
133.0636	20
133.1006	118
135.0801	77
135.1168	102
141.0702	28
142.0784	13
143.0853	134
145.1009	256
147.0788	34
147.1169	148
149.0962	74
149.1335	43
155.0865	38
157.1013	93
159.1176	68
161.0964	92
161.1331	62
163.1115	70
169.101	45
171.1173	71
173.1324	37
175.1121	44
183.1177	73
185.1329	103
187.1483	99
188.1192	12
197.1325	67
199.1488	87
201.1277	48
203.1429	17
211.1475	26
213.1643	37
231.1736	33
239.1789	69
257.1892	51
275.2008	15

NAME: Nandrolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.20122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C([H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
INCHIKEY: InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N
COLLISIONENERGY: 40
FORMULA: C18H26O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000294; PUBCHEM CID;
Comment: PrecursorMz=275.20122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 61
55.018	19
55.0541	64
57.0338	13
65.0379	20
67.0538	181
69.0697	31
77.0391	122
79.0546	527
81.0705	516
83.0497	436
91.0548	524
93.0703	365
94.0422	16
95.0477	49
95.0862	153
97.0649	35
103.0548	26
105.0706	409
107.0491	174
107.0865	137
109.0652	999
111.08	21
115.0543	47
116.0606	19
117.0705	168
119.0861	197
121.061	10
121.1018	48
123.0809	39
128.0628	87
129.0699	135
130.0779	49
131.0858	137
133.0601	14
133.1001	74
135.0811	64
135.1192	11
141.071	54
142.0784	58
143.0866	114
144.0932	16
145.1006	153
147.0751	15
147.1154	44
149.0965	32
153.0703	12
154.0767	16
155.087	60
156.0941	19
157.1014	58
159.1158	42
161.098	39
167.085	13
168.0943	18
169.1017	43
171.1174	25
175.1107	11
183.1179	21
185.1318	20
188.1199	12
197.133	11

NAME: Nandrolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.20122
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C([H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
INCHIKEY: InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N
COLLISIONENERGY: 50
FORMULA: C18H26O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000295; PUBCHEM CID;
Comment: PrecursorMz=275.20122, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 63
53.0388	32
55.0181	34
55.0542	125
57.0331	11
65.0384	92
66.0462	13
67.0159	11
67.0537	277
69.0324	29
69.0701	22
77.0386	477
78.0482	12
79.0548	999
81.0704	641
83.0498	463
91.0547	996
92.0621	11
93.0702	299
94.0417	40
95.049	178
95.0877	90
97.0645	27
103.0544	89
104.0625	25
105.0704	435
107.0496	156
107.0879	54
109.0652	578
115.0546	153
116.0625	58
117.0705	185
118.0688	16
119.0862	127
121.0641	10
121.1025	10
123.0806	14
127.056	18
128.0627	202
129.0699	160
130.0777	57
131.0863	92
132.0636	10
133.063	26
133.1035	19
135.08	22
141.0702	109
142.0788	61
143.0857	61
145.0625	29
145.077	23
145.104	33
147.0819	15
153.0704	40
154.0798	19
155.0859	54
156.0949	15
157.1013	17
159.1161	11
161.0981	13
165.0711	13
167.0858	29
168.0933	12
169.1019	17

NAME: Nimesulide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 309.05463
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: ON(=O)c(c([H])1)c([H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(c([H])1)N([H])S(=O)(=O)C([H])([H])[H]
INCHI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
INCHIKEY: InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C13H12N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000296; PUBCHEM CID;
Comment: PrecursorMz=309.05463, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 16
84.0829	12
93.0324	14
154.0668	23
156.083	20
182.0611	28
183.0683	190
184.0779	144
200.0713	49
213.0644	177
214.0724	31
230.0692	318
246.1483	16
262.0605	29
263.0622	26
292.0519	999
309.054	216

NAME: Nimesulide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 309.05463
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: ON(=O)c(c([H])1)c([H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(c([H])1)N([H])S(=O)(=O)C([H])([H])[H]
INCHI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
INCHIKEY: InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C13H12N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000297; PUBCHEM CID;
Comment: PrecursorMz=309.05463, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 16
84.082	11
93.0313	14
154.0658	22
156.0821	19
182.0598	28
183.0673	187
184.0769	141
200.0699	49
213.0635	178
214.0714	31
230.0679	316
246.1469	16
262.0598	30
263.0607	26
292.051	999
309.0528	214

NAME: Nimesulide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 309.05463
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: ON(=O)c(c([H])1)c([H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(c([H])1)N([H])S(=O)(=O)C([H])([H])[H]
INCHI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
INCHIKEY: InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C13H12N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000298; PUBCHEM CID;
Comment: PrecursorMz=309.05463, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 24
65.0387	12
84.0815	21
117.0671	14
128.0588	24
129.0667	95
145.0616	16
154.0658	463
155.0702	155
156.0789	84
166.0654	33
167.0636	11
170.0578	12
172.0695	20
182.0606	122
183.0673	999
184.0759	178
198.0584	11
200.0709	89
213.0644	96
214.0751	99
230.0665	48
262.0486	16
280.0536	16
292.0482	102

NAME: Nimesulide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 309.05463
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: ON(=O)c(c([H])1)c([H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(c([H])1)N([H])S(=O)(=O)C([H])([H])[H]
INCHI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
INCHIKEY: InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C13H12N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000299; PUBCHEM CID;
Comment: PrecursorMz=309.05463, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 20
78.0423	19
84.0792	17
104.0454	14
106.0276	19
115.0519	15
117.0664	11
127.0495	17
128.0614	85
129.0657	155
130.0658	11
139.0554	13
145.065	35
154.0654	999
155.0638	107
156.0791	92
166.0674	32
182.0599	87
183.0672	205
184.0741	48
198.0595	19

NAME: Nimesulide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 309.05463
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: ON(=O)c(c([H])1)c([H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(c([H])1)N([H])S(=O)(=O)C([H])([H])[H]
INCHI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
INCHIKEY: InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C13H12N2O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000300; PUBCHEM CID;
Comment: PrecursorMz=309.05463, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 24
77.0388	32
78.0414	51
91.0531	22
95.0527	13
102.049	17
104.0506	28
115.0533	55
127.0541	59
128.0577	201
129.0617	89
130.0668	11
139.0595	23
143.0715	12
145.0634	118
146.0611	48
154.0653	999
155.0561	39
156.0782	22
156.0912	13
166.0607	15
167.0716	16
170.054	14
182.0619	85
183.0691	36

NAME: Norpropoxyphene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 326.21212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C(OC(=O)C([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
INCHIKEY: InChIKey=IKACRWYHQXOSGM-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H27NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000301; PUBCHEM CID;
Comment: PrecursorMz=326.21212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
118.0877	59
143.0882	14
221.1352	14
252.1757	999
326.2142	107

NAME: Norpropoxyphene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 326.21212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C(OC(=O)C([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
INCHIKEY: InChIKey=IKACRWYHQXOSGM-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H27NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000302; PUBCHEM CID;
Comment: PrecursorMz=326.21212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
91.0557	363
105.0712	135
128.0682	90
143.0838	999
181.1082	105
221.1325	105
252.1728	138

NAME: Norpropoxyphene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 326.21212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C(OC(=O)C([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
INCHIKEY: InChIKey=IKACRWYHQXOSGM-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H27NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000303; PUBCHEM CID;
Comment: PrecursorMz=326.21212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
91.0533	434
105.0698	189
128.0607	476
143.0852	999

NAME: Norpropoxyphene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 326.21212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C(OC(=O)C([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
INCHIKEY: InChIKey=IKACRWYHQXOSGM-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H27NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000304; PUBCHEM CID;
Comment: PrecursorMz=326.21212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 3
91.0547	999
128.0605	970
143.0831	224

NAME: Norpropoxyphene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 326.21212
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C(OC(=O)C([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
INCHIKEY: InChIKey=IKACRWYHQXOSGM-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H27NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000305; PUBCHEM CID;
Comment: PrecursorMz=326.21212, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 3
91.0694	999
115.0687	206
128.0842	949

NAME: Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.15539
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(OC([H])([H])[H])c(C(=O)4)c(c([H])5)C([H])(O4)C([H])(N(C([H])([H])[H])1)c(c(OC([H])([H])[H])2)c(c([H])c(O3)c(OC([H])([H])3)2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000306; PUBCHEM CID;
Comment: PrecursorMz=414.15539, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
220.0963	21
414.1486	999

NAME: Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.15539
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(OC([H])([H])[H])c(C(=O)4)c(c([H])5)C([H])(O4)C([H])(N(C([H])([H])[H])1)c(c(OC([H])([H])[H])2)c(c([H])c(O3)c(OC([H])([H])3)2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000307; PUBCHEM CID;
Comment: PrecursorMz=414.15539, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 16
179.0705	42
206.0802	18
220.0957	999
248.0894	11
323.0893	14
324.1013	14
350.0796	20
352.0977	13
353.1017	246
365.1023	90
368.1159	12
378.1218	13
381.1184	15
383.1109	12
396.1104	228
414.1509	976

NAME: Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.15539
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(OC([H])([H])[H])c(C(=O)4)c(c([H])5)C([H])(O4)C([H])(N(C([H])([H])[H])1)c(c(OC([H])([H])[H])2)c(c([H])c(O3)c(OC([H])([H])3)2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000308; PUBCHEM CID;
Comment: PrecursorMz=414.15539, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 56
179.0704	77
189.0544	11
205.0728	60
206.0808	76
218.0798	18
219.0891	26
220.096	999
248.0893	14
263.069	14
264.0766	13
265.0758	13
267.0981	10
276.0766	10
277.0819	16
279.0785	16
280.0726	33
291.0648	16
292.0716	24
293.0782	17
294.0859	11
295.0938	67
304.0718	13
305.0768	29
306.0571	31
307.0739	53
308.076	29
309.0776	19
310.0828	28
319.0619	16
320.0758	21
321.0769	26
322.0828	67
323.0897	195
324.0966	33
325.106	75
332.0685	16
334.0809	69
335.0784	50
336.0868	25
337.0882	26
338.0793	67
350.0795	106
351.0846	12
352.0988	46
353.1012	385
355.1179	11
362.0706	13
363.0921	12
364.0839	29
365.1028	65
366.0955	46
368.1129	59
378.1091	22
381.1169	39
396.1103	73
414.1531	19

NAME: Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.15539
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(OC([H])([H])[H])c(C(=O)4)c(c([H])5)C([H])(O4)C([H])(N(C([H])([H])[H])1)c(c(OC([H])([H])[H])2)c(c([H])c(O3)c(OC([H])([H])3)2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000309; PUBCHEM CID;
Comment: PrecursorMz=414.15539, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 114
91.0568	16
119.0521	11
121.0682	38
131.0522	12
149.063	16
163.046	11
165.0598	29
174.054	10
175.0645	14
176.0601	14
177.062	26
178.0789	10
179.0734	56
188.0543	18
189.0605	27
190.0746	18
191.0647	43
193.0552	25
194.075	11
195.0799	11
203.0619	21
204.0665	42
205.0747	590
206.0823	201
207.0802	15
208.082	11
209.0667	23
218.0807	52
219.0865	38
220.0983	999
221.0654	31
222.0713	20
223.0768	24
224.0836	21
232.0567	12
233.0621	33
234.0695	54
235.0774	38
236.0807	22
237.0602	54
238.082	13
239.0809	21
246.0692	25
247.0745	30
248.0729	38
249.0608	80
250.0652	33
251.0717	62
252.0789	49
253.0847	16
254.0921	13
260.0564	14
261.0572	34
262.0634	76
263.0706	80
264.0773	77
265.0572	143
266.0807	27
267.084	50
269.0974	13
274.063	28
275.0698	35
276.075	42
277.0643	94
278.0654	44
279.0684	101
280.0734	256
281.0817	57
282.0866	27
283.0644	10
289.0536	42
290.0625	37
291.067	68
292.0729	63
293.0717	86
294.0799	47
295.0864	232
296.0951	26
297.0804	29
302.0591	26
303.0664	16
304.0715	28
305.0717	83
306.0607	107
307.063	209
308.0737	81
309.0775	86
310.083	107
312.0976	17
318.0743	14
319.0635	74
320.0723	53
321.0742	52
322.082	118
323.0845	216
324.0916	41
325.1058	62
332.0685	20
333.0777	10
334.0774	93
335.0637	50
336.0859	59
337.0758	72
338.0771	119
348.0707	16
349.0788	14
350.0815	55
351.074	29
352.0968	53
353.0988	87
362.0717	45
364.085	48
366.0938	64
368.1147	13

NAME: Noscapine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 414.15539
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(OC([H])([H])[H])c(C(=O)4)c(c([H])5)C([H])(O4)C([H])(N(C([H])([H])[H])1)c(c(OC([H])([H])[H])2)c(c([H])c(O3)c(OC([H])([H])3)2)C([H])([H])C([H])([H])1
INCHI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIKEY: InChIKey=AKNNEGZIBPJZJG-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C22H23NO7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000310; PUBCHEM CID;
Comment: PrecursorMz=414.15539, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 150
77.0395	14
91.0542	44
103.0548	21
107.0548	11
118.0566	13
119.0587	21
121.0689	55
122.0367	12
130.0439	24
131.0507	31
132.0583	16
133.0598	25
134.0452	17
135.0477	21
146.0476	22
147.0667	64
148.075	49
149.0735	31
152.0644	13
153.0697	20
158.0406	12
159.0526	17
160.0574	21
161.0589	13
162.0479	17
162.0756	10
163.049	24
164.0542	22
165.0673	72
166.0759	12
167.0826	14
174.0487	48
175.0603	43
176.0628	71
177.0611	84
178.077	50
179.0755	40
180.0619	16
181.0662	76
183.0798	11
188.0527	77
189.0664	57
190.0704	41
191.0594	154
192.0605	40
193.0625	51
194.0723	47
195.0801	42
196.0734	21
197.0638	13
202.0711	13
203.058	56
204.0634	121
205.0726	999
206.0795	223
207.0737	55
208.071	32
209.0613	110
210.0713	17
211.0742	27
216.0589	18
217.064	24
218.0762	72
219.0643	70
220.0414	29
220.0949	388
221.0604	130
222.0661	63
223.0734	83
224.0788	57
225.0707	22
231.0556	19
232.0547	51
233.0602	101
234.0673	110
235.0708	97
236.055	83
237.0553	207
238.0728	36
239.0692	49
244.054	13
245.0589	19
246.0663	35
247.0548	77
248.0559	74
249.0561	177
250.0644	82
251.0691	138
252.0708	86
253.0788	34
254.079	25
255.0644	14
259.0439	18
260.0518	24
261.0557	79
262.0627	105
263.0664	105
264.0645	107
265.0501	341
266.0649	69
267.0656	71
268.0831	14
269.0794	16
273.0548	13
274.0586	21
275.0607	35
276.0607	45
277.0536	126
278.0643	68
279.0644	138
280.0701	214
281.0783	69
282.0777	30
283.0606	20
289.0504	60
290.0603	40
291.0643	54
292.0534	65
293.0613	92
294.0672	70
295.0631	161
296.0889	21
297.0731	15
303.0643	11
304.0598	26
305.0607	56
306.0644	89
307.0597	156
308.0622	64
309.0729	59
310.0796	44
318.0696	18
319.063	32
320.0616	37
321.0682	41
322.0719	51
323.0668	62
324.0846	18
332.0618	12
334.0707	49
335.0598	17
336.0786	31
337.0728	36
338.0747	31
350.0739	13
351.069	18
352.0849	19
362.0727	25
364.0819	12
366.0906	10

NAME: Ormetoprim; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.15092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1
INCHI: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=KEEYRKYKLYARHO-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C14H18N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000311; PUBCHEM CID;
Comment: PrecursorMz=275.15092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
275.1483	999

NAME: Ormetoprim; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.15092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1
INCHI: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=KEEYRKYKLYARHO-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C14H18N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000312; PUBCHEM CID;
Comment: PrecursorMz=275.15092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
81.0454	12
123.0662	228
231.1214	32
259.1156	199
260.1228	98
275.1469	999

NAME: Ormetoprim; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.15092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1
INCHI: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=KEEYRKYKLYARHO-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C14H18N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000313; PUBCHEM CID;
Comment: PrecursorMz=275.15092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
81.0444	117
123.0662	473
124.0739	22
187.096	10
214.1129	11
215.0947	21
217.106	20
229.1066	20
230.1131	50
231.1224	148
242.0921	12
243.1182	13
245.1041	25
259.1162	999
260.1259	30
275.1472	46

NAME: Ormetoprim; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.15092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1
INCHI: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=KEEYRKYKLYARHO-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C14H18N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000314; PUBCHEM CID;
Comment: PrecursorMz=275.15092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 46
54.0324	13
81.0445	464
83.0482	11
91.0532	15
106.0422	24
107.0468	18
109.0633	21
110.0591	84
111.0662	33
117.0693	11
121.0646	70
123.0662	999
124.0769	39
130.0658	12
145.0672	27
149.0598	98
158.0621	11
165.0876	44
170.0615	21
171.0771	13
172.0777	42
173.0756	18
174.0846	10
184.0789	22
185.0755	16
186.091	27
187.097	72
189.1067	23
198.0706	14
199.0818	46
200.0793	27
201.111	74
212.0849	18
213.0961	11
214.0923	24
215.0899	49
217.1064	56
227.0936	19
228.0874	11
229.1059	52
230.1004	15
231.1219	64
242.0863	11
243.0923	32
257.101	64
259.1173	520

NAME: Ormetoprim; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 275.15092
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1
INCHI: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
INCHIKEY: InChIKey=KEEYRKYKLYARHO-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C14H18N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000315; PUBCHEM CID;
Comment: PrecursorMz=275.15092, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 86
54.0336	45
68.035	42
69.0403	17
70.0357	12
77.0385	23
79.0297	48
81.0448	999
82.0474	18
83.045	21
91.0537	82
93.0672	11
95.0504	12
96.0566	26
103.0532	61
105.0674	23
106.0388	81
107.0493	48
109.0615	72
110.0574	65
111.064	15
115.0538	53
116.0527	16
117.0692	54
118.0583	22
119.0445	15
120.0716	14
121.0646	140
122.07	12
123.0666	698
124.0754	57
127.0472	19
128.0557	30
130.0619	41
131.0571	27
132.0649	35
135.0532	14
140.0446	14
142.0664	45
143.0549	31
144.08	31
145.0664	112
146.06	27
147.0621	38
148.0761	27
149.0576	52
154.0651	21
155.0586	16
156.0661	19
157.061	27
158.0623	37
159.0835	20
160.0756	41
161.0715	20
162.0881	12
165.06	37
169.0642	29
170.0642	121
171.0711	64
172.0755	55
173.081	37
174.0864	25
176.072	17
182.0833	10
183.0591	13
184.077	75
185.0775	62
186.0857	38
187.0919	65
189.1089	36
196.088	11
197.0623	11
198.0721	37
199.084	97
200.0778	33
201.1142	62
210.0707	13
212.0817	27
213.0776	24
214.0884	30
215.0929	39
217.1104	13
227.0927	26
229.1125	13
243.0813	38
257.1008	17
259.119	40

NAME: Oxaprozin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 294.11313
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])c(n1)oc(c(c([H])3)c([H])c([H])c([H])c([H])3)c1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIKEY: InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C18H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000316; PUBCHEM CID;
Comment: PrecursorMz=294.11313, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
234.088	11
276.1017	58
294.1104	999

NAME: Oxaprozin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 294.11313
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])c(n1)oc(c(c([H])3)c([H])c([H])c([H])c([H])3)c1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIKEY: InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C18H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000317; PUBCHEM CID;
Comment: PrecursorMz=294.11313, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
103.0546	269
117.0692	27
206.0968	185
234.0901	462
276.0995	999
294.1121	228

NAME: Oxaprozin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 294.11313
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])c(n1)oc(c(c([H])3)c([H])c([H])c([H])c([H])3)c1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIKEY: InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C18H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000318; PUBCHEM CID;
Comment: PrecursorMz=294.11313, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
103.0548	999
104.0479	18
115.0526	20
117.0717	67
167.0903	10
206.0953	54
234.0904	47
276.101	15

NAME: Oxaprozin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 294.11313
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])c(n1)oc(c(c([H])3)c([H])c([H])c([H])c([H])3)c1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIKEY: InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C18H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000319; PUBCHEM CID;
Comment: PrecursorMz=294.11313, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 11
77.0405	45
91.053	11
95.0483	22
103.0548	999
104.0486	29
115.0537	56
117.0695	46
128.0517	14
152.0632	11
165.0707	14
206.0937	15

NAME: Oxaprozin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 294.11313
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])([H])C([H])([H])c(n1)oc(c(c([H])3)c([H])c([H])c([H])c([H])3)c1c(c([H])2)c([H])c([H])c([H])c([H])2
INCHI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIKEY: InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C18H15NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000320; PUBCHEM CID;
Comment: PrecursorMz=294.11313, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 17
73.0264	11
77.0385	198
91.053	58
95.0498	43
98.9839	16
102.0476	23
103.0554	999
104.0529	35
105.0335	16
115.0561	114
116.062	11
117.0696	33
128.0528	13
152.0613	11
165.071	43
176.0616	21
178.0769	21

NAME: Oxybutynine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.23833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIKEY: InChIKey=XIQVNETUBQGFHX-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C22H31NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000321; PUBCHEM CID;
Comment: PrecursorMz=358.23833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
358.2319	999

NAME: Oxybutynine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.23833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIKEY: InChIKey=XIQVNETUBQGFHX-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C22H31NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000322; PUBCHEM CID;
Comment: PrecursorMz=358.23833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 17
72.0805	24
82.0653	32
95.0747	11
96.0808	28
97.0283	47
105.0336	32
109.0881	10
122.0962	13
124.1119	209
142.1221	135
171.1166	20
189.127	28
199.1113	13
258.1479	24
267.1372	11
340.2271	134
358.2353	999

NAME: Oxybutynine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.23833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIKEY: InChIKey=XIQVNETUBQGFHX-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C22H31NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000323; PUBCHEM CID;
Comment: PrecursorMz=358.23833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 53
54.0339	99
55.0544	42
56.0499	47
58.0648	95
67.0532	33
68.0491	122
69.0337	141
69.0697	28
70.0653	32
71.0493	10
72.0808	561
73.0885	106
77.0389	27
79.0548	126
80.0501	33
81.0651	100
82.0659	135
83.0856	47
84.0812	30
86.0968	29
91.0549	120
94.0656	154
95.0745	67
96.0812	157
97.0289	388
105.0338	482
105.0715	19
107.0495	261
108.0812	75
109.0886	73
113.0252	10
117.0695	17
121.0633	11
122.0969	51
124.1123	174
125.1204	25
128.0621	15
129.07	158
141.071	12
142.1227	999
143.0848	38
157.0646	28
171.117	139
173.0587	18
181.0999	16
183.1022	13
185.0591	16
187.0748	16
189.1272	230
199.1113	73
203.0704	13
340.2301	16
358.2371	51

NAME: Oxybutynine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.23833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIKEY: InChIKey=XIQVNETUBQGFHX-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C22H31NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000324; PUBCHEM CID;
Comment: PrecursorMz=358.23833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 50
54.0343	61
55.0544	41
56.0499	21
58.065	278
67.052	51
68.0496	117
69.0339	151
69.0696	27
70.0649	11
72.081	999
73.0886	83
74.0976	26
77.0391	100
79.0546	270
80.0504	52
81.0621	87
82.0663	43
83.0861	54
84.0811	12
86.0971	41
91.0545	270
93.0682	18
94.0659	160
95.0502	29
95.0743	27
96.0817	48
97.0289	153
103.0559	13
105.034	534
105.0724	21
107.0496	430
108.0814	77
109.0887	20
115.0536	29
117.0703	45
121.0661	16
122.0976	12
127.0547	11
128.0625	45
129.0699	255
141.0699	15
142.1225	533
143.0855	49
145.0659	17
157.0646	29
165.0694	11
166.0765	13
171.1169	58
189.1272	39
199.1114	11

NAME: Oxybutynine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 358.23833
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
INCHI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIKEY: InChIKey=XIQVNETUBQGFHX-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C22H31NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000325; PUBCHEM CID;
Comment: PrecursorMz=358.23833, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 44
51.023	12
54.0346	47
55.0543	47
58.065	496
65.0372	12
67.0531	53
68.0491	115
69.0337	92
69.0697	33
72.0807	999
73.0892	38
74.0966	58
77.0389	265
79.0546	554
80.0499	96
81.0614	87
82.0657	20
83.0862	30
86.0964	37
91.0548	420
93.0683	18
94.0656	137
95.0495	88
96.0816	17
97.029	36
103.0541	30
105.0342	457
105.0714	17
107.0495	279
108.0813	74
115.0549	52
117.0698	75
121.063	12
127.0541	23
128.0621	115
129.0699	251
141.0701	21
142.1229	151
143.0856	38
145.0642	30
157.0653	17
165.0709	20
166.0768	12
171.1158	10

NAME: Oxycodone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 316.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000326; PUBCHEM CID;
Comment: PrecursorMz=316.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
298.1429	44
316.1531	999

NAME: Oxycodone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 316.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000327; PUBCHEM CID;
Comment: PrecursorMz=316.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
70.065	12
187.0759	22
241.1065	78
256.1327	78
298.1425	999
316.1537	443

NAME: Oxycodone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 316.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000328; PUBCHEM CID;
Comment: PrecursorMz=316.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 70
58.0662	14
70.0657	71
94.0668	23
108.0808	17
133.0899	11
153.0696	15
157.0643	13
159.0815	25
160.0706	14
161.0804	55
167.0884	14
169.0652	16
174.0835	22
175.0772	137
181.0669	110
183.0811	18
187.0761	236
189.0917	30
195.0822	30
196.1102	16
197.0611	41
197.0991	10
198.0843	23
199.0771	96
201.0916	18
202.0864	77
203.0933	17
207.079	17
209.0861	24
210.0812	29
211.0879	20
212.1069	95
213.097	195
215.1061	34
217.0862	12
221.0847	19
223.0951	23
224.1069	115
225.0953	91
226.0892	76
227.1071	64
228.1013	37
228.1374	48
229.088	32
237.1001	10
238.1214	22
239.1047	49
240.1028	77
241.1087	999
242.1143	44
243.1261	15
248.1054	18
249.1103	21
252.1013	49
254.1167	53
255.1113	65
256.1339	704
257.1163	14
265.1084	22
266.1169	48
267.1068	19
268.0972	24
269.1068	33
270.1186	61
270.1482	38
280.1353	49
282.1112	23
283.1229	48
298.1443	877
316.1574	40

NAME: Oxycodone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 316.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000329; PUBCHEM CID;
Comment: PrecursorMz=316.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 123
58.0657	12
70.0659	26
91.0564	13
94.0661	64
103.057	12
105.0723	12
108.0818	24
110.0601	12
115.056	42
117.0661	12
128.0627	30
129.0726	34
131.052	70
131.089	18
132.0736	94
133.0724	33
137.0611	15
141.0702	66
143.0578	29
144.0607	46
145.0689	29
146.0388	25
147.0591	11
148.0722	14
151.073	13
152.0634	37
153.0706	129
154.0785	21
155.0844	43
156.0692	16
157.0691	40
158.076	26
159.0744	168
160.0608	106
161.0718	72
165.0713	72
166.0793	19
167.0848	65
168.0726	50
169.0721	83
170.0844	74
171.0805	78
172.0647	79
173.0828	38
174.0851	54
175.0772	348
177.0766	13
178.0826	21
179.0866	40
180.0782	21
181.0717	312
182.0836	93
183.0773	75
184.0631	54
184.1038	60
185.0691	48
185.1075	16
186.0756	36
187.0765	149
188.0719	21
189.0892	19
191.0887	14
193.0696	24
194.0926	47
195.0855	93
196.1035	102
197.0799	132
198.0877	223
199.0779	215
200.083	41
201.0902	21
202.0875	69
203.0908	14
205.0788	12
206.0813	13
207.0825	33
208.0894	50
209.0799	54
210.0843	164
211.0866	116
212.1078	999
213.1062	377
214.0891	40
215.1026	47
218.091	12
220.1134	26
221.0844	46
222.0923	45
223.0902	47
224.1044	165
225.0936	167
226.0873	489
227.1038	101
228.1116	107
234.0857	26
236.1039	37
237.0913	34
238.1125	59
239.0962	92
240.1031	361
241.1107	956
242.1177	48
243.127	12
248.1081	28
249.1197	12
250.0857	29
251.0911	16
252.0984	34
253.0908	10
254.1127	150
255.1038	62
256.1345	206
264.1018	39
265.1104	34
266.1157	68
267.1042	13
268.0979	58
269.1055	17
270.1182	42
280.1261	16
282.1167	54
283.1187	25
298.144	49

NAME: Oxycodone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 316.155
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIKEY: InChIKey=BRUQQQPBMZOVGD-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C18H21NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000330; PUBCHEM CID;
Comment: PrecursorMz=316.155, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 132
55.0181	11
70.0678	16
77.0401	13
79.0546	15
80.051	12
82.0648	12
91.055	51
93.0624	12
94.0667	58
102.0477	21
103.0564	58
104.0625	22
105.0722	31
108.0819	19
115.0558	143
116.0628	23
117.0618	39
118.055	26
119.0515	15
120.0813	12
127.0567	21
128.0625	139
129.0719	73
130.0609	30
131.0518	197
132.0637	196
133.0685	25
139.0558	18
140.0654	19
141.0708	134
142.077	25
143.0518	16
143.0664	18
143.0812	17
144.0603	120
145.0638	68
146.0424	47
147.0521	13
148.071	21
151.0583	12
152.063	189
153.0706	234
154.073	60
155.0676	132
156.0617	63
157.0677	53
158.0759	54
159.0666	156
160.0566	144
161.0596	25
165.0711	129
166.0732	41
167.0783	114
168.0764	183
169.0847	294
170.0913	207
171.0772	108
172.0688	73
173.0799	32
174.0888	45
175.0771	199
176.0644	14
177.0729	24
178.0771	50
179.0835	31
180.0819	75
181.0865	652
182.087	183
183.0631	206
184.0595	153
184.1059	113
185.0647	70
185.0964	17
186.0745	26
187.0783	26
188.0755	14
189.0746	15
190.0744	11
191.0779	13
192.078	16
193.0785	23
194.0961	112
195.0823	79
196.0803	142
197.0826	395
198.0897	367
199.0782	118
200.0789	40
202.0873	21
205.0782	23
206.0741	22
207.0811	28
208.0853	73
209.079	76
210.0861	179
211.0741	188
212.1078	999
213.0995	141
214.0884	37
215.1001	24
218.0973	18
219.0972	12
220.1079	37
221.0882	33
222.0913	63
223.0933	34
224.0621	22
224.1033	107
225.0811	153
226.0873	473
227.0922	39
228.1061	18
234.0932	17
236.1009	40
237.0994	18
238.093	87
239.0915	57
240.1023	263
241.1109	142
242.1156	18
248.1045	15
249.0942	10
250.0866	22
251.092	10
252.1004	21
254.1078	85
255.0984	12
256.1393	13
264.1017	36
266.1157	29
268.0954	22
282.1131	19

NAME: Oxytetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 461.15612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1
INCHIKEY: InChIKey=FYDOORKXBWEKQM-GUQPPTOYSA-N
COLLISIONENERGY: 10
FORMULA: C22H24N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000331; PUBCHEM CID;
Comment: PrecursorMz=461.15612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
426.1176	68
443.1443	161
444.1283	35
461.1508	999

NAME: Oxytetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 461.15612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1
INCHIKEY: InChIKey=FYDOORKXBWEKQM-GUQPPTOYSA-N
COLLISIONENERGY: 20
FORMULA: C22H24N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000332; PUBCHEM CID;
Comment: PrecursorMz=461.15612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 10
226.0698	22
337.0705	19
365.0652	11
381.0601	48
398.0896	17
408.1086	36
426.1148	999
443.1435	113
444.1276	149
461.1541	40

NAME: Oxytetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 461.15612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1
INCHIKEY: InChIKey=FYDOORKXBWEKQM-GUQPPTOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H24N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000333; PUBCHEM CID;
Comment: PrecursorMz=461.15612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 60
86.0603	24
98.0605	79
126.0551	53
152.0378	10
153.0175	10
154.0497	238
170.0477	16
172.0598	20
178.995	12
180.0642	31
187.0727	13
196.0597	17
198.0767	53
201.0544	442
208.059	76
213.0552	65
226.0693	259
239.0671	45
241.0529	14
257.0466	49
259.0566	11
263.0655	23
265.0782	13
267.0638	96
268.0409	16
270.0499	13
273.0741	51
279.0621	37
283.0586	252
285.0729	39
291.0602	34
293.0786	14
295.0568	20
297.0725	23
301.0697	21
307.059	97
309.0735	43
312.121	52
317.0476	16
319.0578	30
322.0465	33
325.0709	35
335.0548	159
337.0699	681
350.0404	112
352.1132	13
353.0656	66
362.0974	24
363.0519	119
364.1152	15
365.0654	502
376.0839	11
380.1111	56
381.0605	380
390.0968	27
391.103	15
393.0931	18
408.1065	186
426.1181	999
444.1276	38

NAME: Oxytetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 461.15612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1
INCHIKEY: InChIKey=FYDOORKXBWEKQM-GUQPPTOYSA-N
COLLISIONENERGY: 40
FORMULA: C22H24N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000334; PUBCHEM CID;
Comment: PrecursorMz=461.15612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 109
58.0656	39
70.0656	18
83.0121	26
86.0609	42
98.0609	272
109.0297	20
123.0069	17
125.0267	15
126.0562	74
128.0714	11
129.0714	12
135.0046	14
137.0223	26
145.0657	53
151.0011	16
152.0705	34
153.0195	34
154.0503	175
155.0463	17
172.061	33
173.0582	24
174.0698	31
175.078	20
178.9974	18
180.0673	53
181.0156	13
183.0811	10
185.0596	29
187.0747	44
195.0829	12
196.0629	14
198.0742	43
199.0753	15
201.0543	999
207.0754	11
208.0606	78
211.073	73
212.0459	24
213.0544	237
214.0633	16
221.0594	11
223.0755	27
225.0553	16
226.0698	61
227.0677	27
229.0565	22
235.0746	32
237.0538	28
239.0683	166
240.0413	25
241.054	34
242.0561	37
249.0538	15
251.0675	39
252.0398	20
253.0499	30
254.0603	32
255.0609	35
257.0663	91
258.0521	66
259.061	20
261.0523	11
263.0714	83
265.0523	19
265.071	14
266.059	26
267.0659	142
268.0352	271
269.0788	31
270.0518	30
271.0586	12
273.0743	51
279.0641	127
281.0563	49
283.0585	874
285.0739	79
289.0511	31
291.0634	77
292.0392	13
293.0784	11
294.0529	34
295.0606	26
297.0975	67
301.0717	64
306.0548	10
307.0585	143
308.0805	12
309.0719	44
312.1212	59
317.0412	27
319.061	58
320.0275	24
321.0721	13
322.0462	142
325.0751	19
335.0538	126
337.0705	280
346.062	12
347.079	22
350.0423	641
353.0696	13
362.102	14
363.049	56
365.065	288
375.0696	19
376.083	26
380.1227	10
381.0598	38
426.1144	22

NAME: Oxytetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 461.15612
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1
INCHIKEY: InChIKey=FYDOORKXBWEKQM-GUQPPTOYSA-N
COLLISIONENERGY: 50
FORMULA: C22H24N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000335; PUBCHEM CID;
Comment: PrecursorMz=461.15612, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 124
55.018	13
58.0652	53
68.0488	12
70.0653	38
83.0135	42
84.0445	19
86.0602	35
97.0346	11
98.0603	300
107.0129	13
109.0288	25
117.0716	27
123.0101	31
124.0767	15
125.0199	15
126.0546	46
127.0547	70
128.0668	25
129.0717	61
137.0241	32
145.0651	295
150.9999	17
152.0666	35
153.0186	51
154.0508	47
155.0491	74
157.0667	44
159.0806	26
165.07	21
169.0647	12
171.0742	17
172.061	25
173.058	37
174.0643	26
175.0776	16
178.0636	12
179.0851	16
180.0651	21
181.0644	16
183.0803	33
184.0533	51
185.0601	73
186.0594	17
187.0751	65
189.0679	12
193.0724	14
195.0791	37
196.0543	16
197.0589	19
198.0718	15
199.0739	37
200.0479	14
201.0545	999
205.0618	11
207.0814	22
208.0591	19
209.0572	23
210.0662	13
211.0738	182
212.047	217
213.0548	287
219.0679	11
221.0617	25
223.0739	53
224.0495	21
225.0516	21
226.0612	21
227.0707	46
229.0576	18
233.0552	15
235.0768	72
236.0496	20
237.0543	59
238.0602	12
239.0712	148
240.041	205
241.043	22
242.0559	115
247.0735	13
249.0537	17
250.0608	19
251.0687	89
252.042	50
253.054	40
254.0569	174
255.0621	42
257.0695	48
258.051	120
259.0587	13
261.0517	21
263.0687	62
264.0431	24
265.0557	36
266.0562	54
267.0628	74
268.0348	803
269.0657	17
270.0484	66
273.0656	15
278.0663	12
279.0643	92
281.0656	21
283.0588	462
285.0732	20
289.0481	22
291.066	33
292.0358	27
294.049	92
295.0613	11
297.0974	42
301.0703	42
307.0583	48
309.0777	10
317.0447	12
319.0636	25
320.0277	14
321.0468	14
322.045	167
335.0573	33
337.062	26
347.0833	14
350.0411	417
365.0692	25
376.0832	18

NAME: Perindopril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 369.23906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])2)1
INCHI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
INCHIKEY: InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N
COLLISIONENERGY: 10
FORMULA: C19H32N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000336; PUBCHEM CID;
Comment: PrecursorMz=369.23906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
172.1338	31
369.2369	999

NAME: Perindopril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 369.23906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])2)1
INCHI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
INCHIKEY: InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N
COLLISIONENERGY: 20
FORMULA: C19H32N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000337; PUBCHEM CID;
Comment: PrecursorMz=369.23906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
72.0802	13
98.0967	43
170.1177	161
172.1332	999
295.2007	158
369.2385	254

NAME: Perindopril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 369.23906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])2)1
INCHI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
INCHIKEY: InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N
COLLISIONENERGY: 30
FORMULA: C19H32N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000338; PUBCHEM CID;
Comment: PrecursorMz=369.23906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 11
56.0499	17
72.0812	170
73.0655	28
74.0236	12
98.0974	776
124.1129	43
144.1025	23
144.1389	27
170.1185	184
172.134	999
295.2022	44

NAME: Perindopril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 369.23906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])2)1
INCHI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
INCHIKEY: InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N
COLLISIONENERGY: 40
FORMULA: C19H32N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000339; PUBCHEM CID;
Comment: PrecursorMz=369.23906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 12
55.0545	17
56.0498	75
69.0696	22
72.081	125
73.0648	47
74.0238	24
81.0704	18
98.0969	999
124.1127	63
144.107	18
170.1177	47
172.1341	127

NAME: Perindopril; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 369.23906
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])2)1
INCHI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
INCHIKEY: InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N
COLLISIONENERGY: 50
FORMULA: C19H32N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000340; PUBCHEM CID;
Comment: PrecursorMz=369.23906, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 12
55.0544	77
56.0497	259
69.0693	76
70.0652	25
72.081	113
73.0647	39
74.0237	48
79.0556	13
81.0704	55
98.0968	999
124.1127	87
172.1339	13

NAME: Piperacetazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 411.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: N(c43)(c(c([H])2)c(Sc(c([H])c([H])c([H])c([H])4)3)c([H])c([H])c(C(=O)C([H])([H])[H])2)C([H])([H])C([H])([H])C(N(C1([H])[H])C(C(C(C([H])([H])1)([H])C([H])([H])C([H])([H])O[H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=BTFMCMVEUCGQDX-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C24H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000341; PUBCHEM CID;
Comment: PrecursorMz=411.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
411.2086	999

NAME: Piperacetazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 411.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: N(c43)(c(c([H])2)c(Sc(c([H])c([H])c([H])c([H])4)3)c([H])c([H])c(C(=O)C([H])([H])[H])2)C([H])([H])C([H])([H])C(N(C1([H])[H])C(C(C(C([H])([H])1)([H])C([H])([H])C([H])([H])O[H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=BTFMCMVEUCGQDX-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C24H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000342; PUBCHEM CID;
Comment: PrecursorMz=411.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
142.1231	66
170.1543	291
254.0635	12
411.2088	999

NAME: Piperacetazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 411.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: N(c43)(c(c([H])2)c(Sc(c([H])c([H])c([H])c([H])4)3)c([H])c([H])c(C(=O)C([H])([H])[H])2)C([H])([H])C([H])([H])C(N(C1([H])[H])C(C(C(C([H])([H])1)([H])C([H])([H])C([H])([H])O[H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=BTFMCMVEUCGQDX-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C24H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000343; PUBCHEM CID;
Comment: PrecursorMz=411.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 13
70.0655	15
96.0819	12
112.1134	23
124.1135	21
128.1084	15
142.1235	766
170.1552	999
222.0919	20
239.0775	42
240.0861	30
254.0641	140
282.0958	24
411.2133	85

NAME: Piperacetazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 411.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: N(c43)(c(c([H])2)c(Sc(c([H])c([H])c([H])c([H])4)3)c([H])c([H])c(C(=O)C([H])([H])[H])2)C([H])([H])C([H])([H])C(N(C1([H])[H])C(C(C(C([H])([H])1)([H])C([H])([H])C([H])([H])O[H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=BTFMCMVEUCGQDX-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C24H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000344; PUBCHEM CID;
Comment: PrecursorMz=411.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 19
70.0652	96
79.0553	14
81.0708	47
96.082	56
98.0971	21
112.1129	73
124.1134	83
128.1073	25
142.1236	999
170.1552	395
206.0968	20
211.0469	12
212.0542	39
222.0927	155
236.055	21
239.0783	59
240.084	15
241.0574	14
254.0644	138

NAME: Piperacetazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 411.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: N(c43)(c(c([H])2)c(Sc(c([H])c([H])c([H])c([H])4)3)c([H])c([H])c(C(=O)C([H])([H])[H])2)C([H])([H])C([H])([H])C(N(C1([H])[H])C(C(C(C([H])([H])1)([H])C([H])([H])C([H])([H])O[H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
INCHIKEY: InChIKey=BTFMCMVEUCGQDX-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C24H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000345; PUBCHEM CID;
Comment: PrecursorMz=411.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 19
70.0652	95
79.0553	14
81.0708	47
96.082	56
98.0971	21
112.1129	73
124.1134	83
128.1073	25
142.1236	999
170.1552	395
206.0967	21
211.0469	12
212.0542	39
222.0927	155
236.055	21
239.0783	59
240.0839	15
241.0574	14
254.0644	138

NAME: Poldine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 341.19921
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C(O[H])(C(=O)OC([H])([H])C([H])(C([H])([H])2)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
INCHIKEY: InChIKey=CQRKVVAGMJJJSR-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H26NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000346; PUBCHEM CID;
Comment: PrecursorMz=341.19921, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
341.1933	999

NAME: Poldine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 341.19921
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C(O[H])(C(=O)OC([H])([H])C([H])(C([H])([H])2)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
INCHIKEY: InChIKey=CQRKVVAGMJJJSR-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H26NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000347; PUBCHEM CID;
Comment: PrecursorMz=341.19921, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
130.1227	196
131.126	106
341.1936	999

NAME: Poldine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 341.19921
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C(O[H])(C(=O)OC([H])([H])C([H])(C([H])([H])2)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
INCHIKEY: InChIKey=CQRKVVAGMJJJSR-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H26NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000348; PUBCHEM CID;
Comment: PrecursorMz=341.19921, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 15
58.0656	60
59.0681	11
67.0545	15
85.0653	38
86.0691	14
105.0343	48
106.0382	25
112.1126	34
113.1173	21
130.1232	999
131.1266	536
168.0901	10
183.081	21
184.0846	33
341.1943	88

NAME: Poldine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 341.19921
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C(O[H])(C(=O)OC([H])([H])C([H])(C([H])([H])2)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
INCHIKEY: InChIKey=CQRKVVAGMJJJSR-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H26NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000349; PUBCHEM CID;
Comment: PrecursorMz=341.19921, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 20
57.0705	26
58.0659	113
59.0689	23
67.0544	69
68.0581	24
77.0395	26
78.0438	12
84.0827	26
85.0664	133
86.0696	41
97.0894	18
105.0347	230
106.0381	109
112.1133	29
113.1167	14
130.1234	999
131.1271	538
166.076	13
167.0846	12
184.0853	19

NAME: Poldine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 341.19921
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C(O[H])(C(=O)OC([H])([H])C([H])(C([H])([H])2)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])2)c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
INCHIKEY: InChIKey=CQRKVVAGMJJJSR-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H26NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000350; PUBCHEM CID;
Comment: PrecursorMz=341.19921, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 30
57.0345	42
57.071	76
58.066	313
59.0689	62
67.0544	213
68.0574	67
69.0682	20
71.0731	17
77.04	233
78.0427	76
82.0665	29
83.0693	14
84.0816	93
85.067	285
86.0698	85
95.0509	69
96.0558	31
97.0892	56
98.0926	20
105.035	516
106.0382	254
112.1132	36
113.1174	19
115.0986	14
128.1088	11
130.1235	999
131.1267	574
165.0703	44
166.074	74
167.0828	10

NAME: Prazosin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 384.16729
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c(N([H])[H])4)c(nc(n4)N(C([H])([H])2)C([H])([H])C([H])([H])N(C(=O)c(o3)c([H])c([H])c([H])3)C([H])([H])2)1
INCHI: InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
INCHIKEY: InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C19H21N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000351; PUBCHEM CID;
Comment: PrecursorMz=384.16729, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
384.1652	999

NAME: Prazosin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 384.16729
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c(N([H])[H])4)c(nc(n4)N(C([H])([H])2)C([H])([H])C([H])([H])N(C(=O)c(o3)c([H])c([H])c([H])3)C([H])([H])2)1
INCHI: InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
INCHIKEY: InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C19H21N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000352; PUBCHEM CID;
Comment: PrecursorMz=384.16729, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
247.1183	42
366.1562	12
384.1652	999

NAME: Prazosin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 384.16729
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c(N([H])[H])4)c(nc(n4)N(C([H])([H])2)C([H])([H])C([H])([H])N(C(=O)c(o3)c([H])c([H])c([H])3)C([H])([H])2)1
INCHI: InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
INCHIKEY: InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C19H21N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000353; PUBCHEM CID;
Comment: PrecursorMz=384.16729, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 34
95.0132	224
120.0454	35
138.055	302
164.0703	130
203.0932	26
204.076	17
205.0779	17
220.0952	25
221.1039	54
222.0871	21
231.0863	124
232.0945	113
233.1021	35
245.1021	36
247.1172	999
248.1028	13
257.1025	14
273.1312	33
274.1272	22
288.1427	58
300.1039	11
315.1068	32
316.1394	52
322.1261	11
325.0926	15
338.16	12
340.137	29
341.1231	103
350.1238	62
351.1324	17
366.1559	227
368.1362	177
369.1426	57
384.1658	849

NAME: Prazosin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 384.16729
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c(N([H])[H])4)c(nc(n4)N(C([H])([H])2)C([H])([H])C([H])([H])N(C(=O)c(o3)c([H])c([H])c([H])3)C([H])([H])2)1
INCHI: InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
INCHIKEY: InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C19H21N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000354; PUBCHEM CID;
Comment: PrecursorMz=384.16729, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 54
94.031	10
95.0137	999
120.0454	45
138.0558	336
164.0719	172
174.0914	18
177.0706	29
186.0879	24
189.0698	18
190.0678	13
191.0816	13
201.0767	10
202.0852	42
203.0941	167
204.0783	78
205.076	78
206.0788	21
214.0697	10
215.0885	13
217.0743	26
218.0839	10
219.0914	12
220.0977	19
221.1033	53
222.089	24
229.0779	36
230.0873	19
231.0885	793
232.0956	179
233.1037	89
243.0932	12
244.1111	12
245.1035	66
247.1195	417
257.1036	59
258.1017	14
259.1194	19
271.1106	10
272.1148	27
273.1289	17
274.1268	17
288.1476	12
293.1268	11
297.0966	12
300.1112	27
321.1256	10
322.13	47
325.0942	40
340.1431	21
341.1287	12
350.1266	193
366.1563	35
368.1372	142
384.1703	15

NAME: Prazosin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 384.16729
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c(N([H])[H])4)c(nc(n4)N(C([H])([H])2)C([H])([H])C([H])([H])N(C(=O)c(o3)c([H])c([H])c([H])3)C([H])([H])2)1
INCHI: InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
INCHIKEY: InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C19H21N5O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000355; PUBCHEM CID;
Comment: PrecursorMz=384.16729, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 40
67.0176	18
94.0287	14
95.0133	999
120.0452	25
138.0553	101
147.0459	20
150.0559	10
160.0539	16
161.07	26
163.065	12
164.0709	48
174.0909	39
175.0588	14
177.0679	56
185.0808	16
186.0826	32
187.0554	10
188.0467	25
189.0678	44
190.0631	15
191.0813	13
201.0774	17
202.0825	26
203.0918	122
204.0769	56
205.0724	56
206.062	18
214.0635	18
217.0731	34
218.0809	13
229.073	65
231.087	567
232.0941	31
233.1037	35
243.0922	13
245.1018	22
247.1142	30
257.1013	34
322.1282	13
350.1256	42

NAME: Prednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 361.20161
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H28O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000356; PUBCHEM CID;
Comment: PrecursorMz=361.20161, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 19
147.0813	67
171.0813	14
173.0975	23
223.1129	18
237.1281	10
239.1426	12
263.1434	13
265.1588	42
267.175	18
277.1602	17
279.1721	74
283.1693	17
289.1596	69
295.1707	21
297.1859	25
307.1704	221
325.181	361
343.1921	999
361.2029	944

NAME: Prednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 361.20161
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H28O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000357; PUBCHEM CID;
Comment: PrecursorMz=361.20161, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 106
81.0708	21
83.0501	10
85.0633	11
93.0704	26
95.0863	26
97.065	21
101.0604	22
105.0711	22
107.0867	52
109.0613	13
109.1012	35
111.0806	20
119.0856	48
121.0652	232
121.1077	13
123.0803	23
125.0595	27
131.0858	31
133.0647	39
133.1018	31
135.0815	145
137.0957	24
139.0764	39
143.0832	19
145.0605	17
145.0991	46
147.081	999
149.097	39
151.0764	37
153.0901	10
155.0813	15
157.097	34
159.0818	84
161.0963	110
163.0774	71
165.092	78
169.0947	12
171.081	505
173.0968	482
175.1122	32
177.098	24
179.1065	18
181.1027	14
183.094	26
185.0965	90
187.1112	66
189.1026	17
191.1072	25
195.0889	17
197.0965	113
199.1118	117
201.1176	24
205.1124	20
208.0885	10
209.0982	69
211.1119	112
213.1219	90
215.1085	15
217.12	19
219.1137	12
221.098	68
223.1119	377
224.1204	12
225.1265	121
226.1344	20
227.1417	54
229.1204	16
231.1036	14
233.1047	18
234.1039	13
235.1136	57
237.1272	223
239.1429	239
241.1572	76
245.1162	13
247.1136	75
248.1202	18
249.1296	181
251.1413	119
253.1432	20
255.1392	20
259.1249	17
260.12	37
261.1318	95
263.1426	184
264.1524	36
265.1578	380
266.1659	245
267.174	211
271.1466	21
274.1353	82
276.1523	19
277.1586	210
278.1422	10
279.1715	386
281.1509	31
283.1685	47
285.1856	80
289.1581	516
294.1602	13
295.1692	113
297.1757	61
307.1689	487
313.1797	19
325.1809	340
343.191	753

NAME: Prednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 361.20161
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H28O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000358; PUBCHEM CID;
Comment: PrecursorMz=361.20161, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 129
67.0534	15
69.068	12
77.038	10
79.0538	31
81.0698	36
83.05	11
91.0543	54
93.0692	73
95.0499	11
95.0857	43
97.0654	20
105.0698	80
107.0856	88
109.0644	22
109.1002	44
111.081	17
115.0526	12
117.0691	30
119.0859	114
121.0642	470
121.1032	17
123.0798	25
125.0591	14
128.062	17
129.07	22
131.0854	55
132.0552	14
133.0634	50
133.0997	47
135.0806	156
137.0957	14
139.0748	13
143.0843	44
145.0634	61
145.0999	80
146.0723	13
147.08	999
149.0951	21
151.0754	11
153.0722	13
155.0848	33
157.1017	35
158.0721	57
159.0799	144
159.1186	19
161.0951	96
163.0741	35
165.0886	26
167.0841	13
169.0996	22
171.0802	572
172.0884	12
173.0957	498
175.109	22
179.0881	27
181.1021	25
182.0707	11
183.0814	23
184.0849	13
185.0945	89
187.1111	51
190.0774	19
191.0956	16
193.1008	25
195.0794	49
195.1152	30
196.0879	32
197.096	122
198.102	13
199.1107	77
204.092	10
205.1013	43
206.1089	12
207.1165	26
208.0876	68
209.0954	110
210.1033	40
211.1107	111
212.1187	18
213.1253	44
217.1024	10
219.1108	33
220.0944	14
221.0957	90
222.1047	56
223.1106	263
224.12	49
225.1272	84
226.1329	32
227.1405	19
229.0995	10
231.1121	17
232.0925	19
233.0956	21
234.102	46
235.1098	55
236.1192	23
237.1257	154
238.1345	13
239.1416	124
241.1547	19
245.096	28
246.1038	24
247.1097	62
248.1187	48
249.1342	110
250.1323	31
251.1415	213
256.1251	12
259.1118	52
260.1169	34
261.126	51
262.1325	23
263.1413	57
264.1486	40
265.1573	109
266.1644	188
267.1716	31
273.1271	14
274.1349	79
276.1451	13
277.1564	48
279.169	58
289.1567	68
294.1594	19
295.1665	18
297.1472	10
307.1655	27
343.1881	10

NAME: Prednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 361.20161
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H28O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000359; PUBCHEM CID;
Comment: PrecursorMz=361.20161, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 147
55.0538	20
67.0542	50
69.033	21
69.0699	10
71.0491	12
77.0387	49
79.054	90
81.0703	68
83.05	11
91.0548	298
93.0699	129
95.0488	31
95.0866	60
97.0658	21
103.0541	36
105.0706	223
107.0469	32
107.086	118
109.0657	44
109.1018	31
111.0797	15
115.0547	74
116.0632	14
117.0704	133
119.0862	294
121.0651	831
123.0814	25
128.0625	119
129.0704	98
130.0773	49
131.0415	11
131.086	112
132.0568	101
133.0629	42
133.1028	62
135.0811	147
141.0694	63
142.0791	33
143.0858	118
144.0578	37
145.0668	227
145.1043	120
146.0744	47
147.081	999
149.0965	12
152.0614	13
153.0697	48
154.0794	18
155.0861	110
156.0921	15
157.0647	27
157.0811	23
157.1019	25
158.0733	267
159.0821	191
160.0891	19
161.0967	91
163.0784	24
165.0719	58
166.077	28
167.0853	43
168.0891	16
169.0776	66
170.0735	39
171.0817	662
172.0887	36
173.0972	378
175.1112	16
178.0787	48
179.0878	86
180.0956	36
181.0814	64
181.1049	26
182.0721	36
183.0831	58
184.0883	33
185.0971	80
187.1128	19
189.0736	20
190.0789	63
191.087	60
192.0925	41
193.1023	58
194.0816	47
195.0829	164
196.0893	104
197.0971	108
198.1064	34
199.1118	40
202.08	17
203.0851	32
204.0956	25
205.1011	64
206.1094	31
207.0948	66
208.0887	185
209.0971	202
210.1044	82
211.1125	102
212.119	20
213.1245	16
215.0871	26
216.0943	18
217.102	30
218.0902	20
219.0983	62
220.092	26
221.0987	112
222.1051	114
223.1118	182
224.1197	55
225.1272	34
226.1379	17
228.0913	11
229.1019	20
230.1109	11
231.0997	50
232.0891	33
233.101	69
234.1044	55
235.1128	66
236.1185	42
237.1279	79
238.1335	16
239.1427	30
241.1016	20
243.1217	12
244.0937	22
245.0987	55
246.1062	32
247.1116	54
248.1202	45
249.1454	89
250.1323	18
251.1434	278
258.0982	12
259.1111	82
260.1243	13
261.1286	30
262.1352	15
263.1381	14
264.1509	15
265.1591	59
266.1656	26
273.1294	27
274.1374	19
279.1473	13

NAME: Prednisolone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 361.20161
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=OIGNJSKKLXVSLS-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H28O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000360; PUBCHEM CID;
Comment: PrecursorMz=361.20161, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 137
55.0171	16
55.0534	30
65.0365	20
67.053	81
69.0328	25
69.0694	15
77.0379	213
79.054	190
81.0703	75
91.0541	739
93.0697	175
95.0489	93
95.0868	39
97.0655	16
103.0538	102
104.063	19
105.0698	347
107.0483	135
107.0877	65
108.0573	11
109.0644	50
109.1053	10
111.0826	12
115.0541	225
116.0619	58
117.0695	249
118.069	12
119.0856	383
121.0647	999
123.0801	17
127.0529	34
128.0618	361
129.07	224
130.0774	99
131.0469	60
131.0844	123
132.0567	275
133.0644	39
133.1016	22
135.0807	69
141.0699	168
142.0781	83
143.0852	165
144.0567	101
145.0653	320
145.104	59
146.0721	66
147.0804	563
152.0622	59
153.0699	101
154.0782	40
155.0842	121
156.089	18
157.0655	116
157.1085	11
158.0724	411
159.0801	154
160.0884	13
161.0962	34
163.0939	14
165.0701	197
166.0797	57
167.0859	72
168.0855	21
169.0652	129
169.1085	14
170.0723	52
171.0804	407
172.0896	32
173.0963	122
177.0673	16
178.0756	137
179.085	190
180.0929	57
181.0683	196
182.0735	85
183.0822	60
184.0877	28
185.0968	35
189.0704	85
190.077	99
191.0862	116
192.0942	60
193.0989	74
194.0733	99
195.0798	225
196.0884	125
197.0958	80
198.1026	13
199.1089	14
202.0765	58
203.0849	74
204.0943	38
205.0997	70
206.0949	43
207.0809	134
207.1276	11
208.0874	176
209.097	205
210.1015	47
211.1114	53
215.0858	66
216.0948	37
217.1018	46
218.0861	40
219.0874	82
220.0869	31
221.096	121
222.102	89
223.111	118
224.1193	15
225.1208	10
226.0777	11
227.0843	18
228.0929	28
229.102	41
231.0881	63
232.0868	41
233.0995	60
234.1019	35
235.1085	55
236.1193	27
237.1255	24
240.0944	10
241.0977	21
243.1108	15
244.0874	39
245.0949	48
246.1004	27
247.1099	38
249.1459	31
251.1419	111
258.1023	27
259.1104	45
261.1273	12
265.1569	23
273.1258	14

NAME: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 459.27478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
INCHI: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
INCHIKEY: InChIKey=HUMXXHTVHHLNRO-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C27H38O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000361; PUBCHEM CID;
Comment: PrecursorMz=459.27478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 9
99.0801	10
279.1704	23
289.1608	24
307.1671	99
325.1786	196
405.2417	10
423.2524	92
441.2622	734
459.2719	999

NAME: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 459.27478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
INCHI: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
INCHIKEY: InChIKey=HUMXXHTVHHLNRO-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C27H38O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000362; PUBCHEM CID;
Comment: PrecursorMz=459.27478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 57
57.0696	45
71.0847	58
85.0634	17
99.081	497
101.0604	11
107.0842	13
119.0857	12
121.0663	21
135.0838	34
147.0812	266
149.0972	15
157.0872	68
159.0827	13
161.0927	51
163.0751	12
165.0928	34
171.0816	70
173.0974	70
185.0969	23
187.108	12
191.1095	10
197.0971	31
199.1133	43
209.0929	15
211.1088	33
213.1278	21
221.1005	18
223.1094	115
225.1269	41
227.1404	23
235.1138	24
237.1249	196
239.1418	140
247.1158	23
249.1283	37
251.1423	20
253.1269	14
261.1266	30
263.1447	105
265.1563	230
267.1681	29
274.1393	18
277.1572	20
279.1708	270
281.151	19
283.1661	17
285.1894	14
289.1578	423
295.1641	29
297.1797	40
307.1668	708
313.1747	13
325.1781	624
343.1893	86
405.244	74
423.2532	107
441.2615	999

NAME: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 459.27478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
INCHI: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
INCHIKEY: InChIKey=HUMXXHTVHHLNRO-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C27H38O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000363; PUBCHEM CID;
Comment: PrecursorMz=459.27478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 102
57.0693	349
71.086	346
81.0731	19
85.0644	10
93.0717	16
95.0882	15
97.0664	13
99.0817	999
101.0633	10
105.066	16
107.0906	28
109.0634	13
109.1046	14
119.0891	47
121.0671	132
121.1044	10
125.06	21
131.0896	26
133.0679	65
133.1017	33
135.0815	104
137.0929	10
139.0739	34
143.0849	16
145.0657	30
145.104	26
147.0813	688
149.0987	22
151.0782	23
157.0944	36
159.0812	57
161.0952	69
163.0725	26
165.0917	51
169.0947	13
171.0814	251
173.0965	266
175.118	12
177.103	13
179.0879	14
181.1032	16
185.0981	76
187.11	52
191.1066	32
195.0789	25
195.1202	19
196.0838	10
197.0963	89
199.1188	72
201.092	15
207.1189	14
209.0933	70
210.1055	23
211.1119	123
213.1233	38
219.123	10
221.0968	75
222.1076	48
223.1112	279
224.117	33
225.1255	91
226.1373	15
227.1051	13
227.1392	30
233.135	11
234.1028	12
235.1083	49
237.1262	338
239.1425	414
241.148	22
245.1244	15
247.1178	55
248.1166	15
249.1241	51
250.1281	11
251.1075	21
251.1407	44
259.113	13
260.1204	40
261.1261	50
261.1634	15
263.1473	88
264.1507	22
265.1144	18
265.1603	227
266.1711	39
267.1716	33
274.1348	95
276.1555	10
277.1613	48
279.1248	28
279.1654	191
283.1657	11
285.1812	36
289.1587	332
295.1636	16
297.1718	15
307.171	202
325.1811	128
343.1854	13
405.2397	67
441.2631	72

NAME: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 459.27478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
INCHI: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
INCHIKEY: InChIKey=HUMXXHTVHHLNRO-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C27H38O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000364; PUBCHEM CID;
Comment: PrecursorMz=459.27478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 137
57.0699	999
67.0502	17
69.0305	13
71.0861	704
79.0602	29
81.0695	39
83.0495	13
91.0538	43
93.0718	79
95.0855	44
97.0652	32
99.0812	890
105.0717	85
107.0557	21
107.0697	16
107.086	46
109.0732	14
111.0828	17
116.0654	17
117.0693	31
119.0877	137
121.0659	345
123.0815	17
125.0583	25
129.0663	27
131.089	56
133.065	73
133.1042	44
135.0803	171
135.1133	20
137.0635	21
139.0748	26
142.0773	26
143.0876	50
145.0676	113
145.1026	50
147.0822	883
149.0936	38
151.1007	25
153.0678	17
155.0854	34
157.0988	43
158.0723	48
159.0818	106
161.0951	77
163.0724	18
163.1242	12
165.0845	70
166.0797	13
167.0896	21
169.1045	14
170.0788	18
171.0798	369
173.097	353
178.0891	13
179.077	13
181.0569	13
181.0996	34
182.0713	22
183.0794	33
183.1273	13
184.0904	20
185.1014	63
187.1076	41
190.0782	39
191.0908	27
192.0924	17
193.1059	20
194.0923	12
195.0825	70
195.1198	49
196.0858	33
197.0986	159
198.0996	14
199.1118	61
203.0912	10
204.0906	21
205.0984	71
206.1045	46
207.1199	34
208.0882	106
209.0941	179
210.1057	112
211.1147	105
212.1376	16
213.1203	32
217.1124	13
219.1184	58
220.0811	17
221.0942	97
221.1402	15
222.1052	184
223.1133	219
224.121	99
225.1225	78
226.1299	47
227.1431	23
229.1005	14
231.1286	13
232.1293	10
233.0925	21
233.1088	11
233.144	15
234.1084	54
235.1147	90
236.1172	41
237.0813	12
237.1272	262
239.1419	342
245.0867	38
246.1093	46
247.112	69
248.1133	36
249.1289	84
251.1438	163
259.1119	79
260.1226	42
261.1368	43
261.1634	11
263.1397	51
264.1523	47
265.1555	94
266.1647	57
271.1474	13
272.1648	17
273.1192	24
274.137	91
277.1378	23
277.1595	27
279.1657	25
287.1386	21
289.1612	101
290.1591	13
292.1418	25
295.1628	11
307.1683	26
405.2547	21

NAME: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 459.27478
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
INCHI: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
INCHIKEY: InChIKey=HUMXXHTVHHLNRO-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C27H38O6
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000365; PUBCHEM CID;
Comment: PrecursorMz=459.27478, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 132
55.0563	20
56.8782	17
57.0706	999
67.0543	13
69.0364	13
69.0703	12
71.0866	436
77.0382	20
79.0549	39
81.0694	16
91.0566	101
93.0702	43
95.0459	16
95.0883	30
99.0842	240
103.0577	20
105.0726	147
107.0537	17
107.0905	25
109.062	18
115.057	19
117.0722	59
119.0874	190
121.0671	369
123.0836	11
128.0668	38
129.074	65
130.0816	12
131.0881	37
132.0566	61
133.0637	23
133.1022	24
135.0829	90
141.0727	30
142.0812	28
143.0863	34
144.0532	11
145.067	100
145.1031	96
146.0711	27
147.0822	657
153.0732	13
155.086	84
156.0929	15
157.0698	19
157.0852	14
157.1006	12
158.0753	58
159.0834	64
160.0872	12
161.0979	61
163.0778	12
165.0782	42
166.0767	19
167.0813	32
168.0851	16
169.0646	19
169.1054	25
170.0739	19
171.0821	248
173.0977	178
178.0765	31
179.0886	67
180.0904	28
181.0625	15
181.1056	31
182.0795	33
183.0766	53
184.0884	19
185.0982	54
187.0849	16
189.0678	13
190.0789	29
191.083	26
193.1059	26
194.0779	45
195.0825	106
196.0873	66
196.1272	22
197.0971	81
198.1029	16
199.1147	27
203.0904	13
204.0925	23
205.1052	42
206.1118	43
207.0906	17
207.1109	38
208.092	99
209.098	142
210.1078	66
211.1198	78
213.0849	12
213.1345	16
217.1092	12
219.0771	17
219.1162	27
221.1047	49
221.1293	16
222.1086	136
223.1152	136
224.1225	96
225.0968	15
225.1235	16
226.1297	16
229.0933	18
231.0767	19
231.1255	11
232.1197	12
233.1024	52
234.1025	54
235.1122	61
236.11	12
237.1311	70
239.1402	67
241.1134	11
245.0966	45
247.1136	50
248.1196	23
249.1317	49
249.1584	12
251.1426	101
256.1235	16
258.1216	23
259.1106	50
260.1145	12
261.1228	17
262.1204	12
265.1581	49
266.1747	16
273.136	32
274.1486	20

NAME: Prednisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 359.18596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=XOFYZVNMUHMLCC-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H26O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000366; PUBCHEM CID;
Comment: PrecursorMz=359.18596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 12
147.081	15
237.1268	15
265.1602	19
267.1401	26
277.1585	11
283.169	12
295.17	38
305.1544	31
313.1812	78
323.1658	65
341.1768	214
359.1874	999

NAME: Prednisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 359.18596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=XOFYZVNMUHMLCC-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H26O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000367; PUBCHEM CID;
Comment: PrecursorMz=359.18596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 139
69.0329	11
71.0511	10
79.0539	15
81.071	43
83.0489	12
85.0664	23
91.0569	11
93.0708	110
95.0488	63
95.0871	97
97.0662	32
99.0453	26
101.0601	67
105.0713	30
107.0864	104
109.0663	145
109.1058	27
111.0804	72
115.0739	10
117.0721	23
119.0867	55
121.0659	141
123.0809	87
125.0567	13
125.0974	34
131.0836	14
133.0675	49
135.0818	290
137.0545	16
137.0954	92
139.0777	81
145.0678	31
147.0816	996
149.0578	11
149.0963	13
151.0773	25
153.0921	175
155.0761	22
157.1017	11
158.072	14
159.082	292
161.0976	242
163.0776	126
165.093	48
167.0728	33
171.0819	598
173.0977	368
175.0702	13
175.0867	20
175.1161	12
177.0938	35
179.0998	25
181.0885	81
183.0994	165
185.0553	19
185.0961	118
187.0953	405
189.0942	64
195.0883	70
196.0878	12
197.0985	457
199.1126	299
201.1146	50
203.109	37
207.1071	15
208.0904	23
209.0983	212
210.1026	20
211.1121	175
212.1222	14
213.0832	20
213.1274	297
215.1092	121
219.1084	24
221.0983	138
222.1046	65
223.114	228
224.1206	20
225.0724	10
225.127	252
226.1264	15
227.1397	207
229.1188	28
231.105	12
233.1143	29
234.1034	19
235.114	211
236.1228	20
237.1283	999
238.1165	13
238.1458	11
239.1313	459
241.1232	81
243.1246	28
245.1181	23
246.1061	28
247.1185	67
248.1193	55
249.1294	211
250.1314	18
251.1419	154
252.1503	22
253.1306	652
255.1389	501
258.1024	15
259.1309	52
260.1213	22
261.128	287
262.1349	94
263.1439	580
264.1506	222
265.1589	931
267.1421	939
269.1441	31
271.1413	20
272.1195	56
275.1439	149
276.121	22
277.1584	648
279.1394	113
280.1436	24
281.1534	297
282.1638	23
283.1684	135
285.164	14
287.1437	263
290.1364	37
292.1473	45
293.1554	289
295.1706	919
297.149	175
299.1712	25
305.1557	536
311.1655	170
313.1808	654
323.1658	722
331.1943	12
341.1769	718
359.1919	145

NAME: Prednisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 359.18596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=XOFYZVNMUHMLCC-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H26O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000368; PUBCHEM CID;
Comment: PrecursorMz=359.18596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 182
67.0538	32
69.034	17
69.0694	21
71.0505	15
73.0676	12
77.0367	15
79.0558	54
81.0713	69
83.0497	21
85.0661	14
91.0549	73
93.0715	149
95.0503	90
95.0869	113
97.066	33
99.0455	16
101.0614	18
103.0503	12
105.0708	86
107.0489	13
107.0872	152
109.067	108
109.1025	21
111.0457	21
111.0812	53
115.0552	14
117.0715	60
119.087	101
121.0664	293
123.0817	57
125.0615	13
125.0995	23
128.0629	11
129.0726	35
131.0868	68
132.0595	16
133.0654	56
133.1033	24
135.0823	234
137.0618	32
137.0947	17
139.0758	34
141.0692	34
143.0865	24
144.0598	13
145.0666	117
145.1036	21
146.0745	37
147.0821	999
149.098	13
153.0824	63
155.0884	32
157.0655	22
157.1016	15
158.0737	68
159.082	511
160.0874	30
161.0977	181
163.0758	49
165.0836	19
166.0817	11
167.0826	37
169.0658	24
169.1038	31
170.0749	15
171.0817	698
172.0865	22
173.0979	382
175.0779	13
177.0945	16
179.0877	95
181.0676	18
181.1028	53
182.0742	36
183.083	127
184.0897	44
185.0576	22
185.0981	142
186.1063	29
187.076	110
187.1139	195
189.0927	66
191.0903	20
193.1045	54
194.073	26
194.1104	11
195.0825	88
195.1188	29
196.09	56
197.0972	359
198.1066	30
199.113	178
201.0907	14
201.1294	12
203.0929	16
204.095	24
205.1001	33
206.1088	12
207.0813	16
207.1153	54
208.0896	121
209.0987	288
210.1061	86
211.1132	220
212.1208	82
213.0867	23
213.1266	119
215.1051	56
217.104	15
218.1061	10
219.0792	12
219.1174	73
220.0912	50
221.0971	183
221.1387	15
222.1047	328
223.1122	261
224.1214	62
225.1291	210
226.112	12
226.1331	13
227.105	27
227.144	160
229.0991	16
230.1126	19
231.0956	28
231.1185	22
232.0915	12
233.0959	61
233.1392	13
234.1054	86
235.1152	203
236.1198	60
237.1286	525
238.1283	114
239.1382	247
240.1132	17
241.1264	15
243.1207	16
244.1284	10
245.0972	35
245.1315	28
246.103	57
247.1166	122
248.1201	160
249.1292	304
250.0983	10
250.1371	43
251.142	97
252.148	44
253.1324	184
255.136	100
257.104	13
258.103	10
259.11	27
259.1493	12
260.1199	52
261.1285	77
262.1364	128
263.144	212
264.1538	102
265.1603	297
266.1303	16
267.147	104
269.1556	12
272.1192	47
275.1442	68
276.1175	13
277.1555	135
279.1445	23
280.1494	17
281.1561	33
282.157	15
283.1655	13
287.1463	39
290.1311	24
292.1487	67
293.1554	44
295.1684	40
297.1469	19
305.16	21
323.1735	20

NAME: Prednisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 359.18596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=XOFYZVNMUHMLCC-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H26O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000369; PUBCHEM CID;
Comment: PrecursorMz=359.18596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 174
55.0171	14
55.0551	35
57.0336	16
65.0385	13
67.0544	107
69.0338	62
69.0708	28
71.0503	13
77.039	53
79.055	146
81.0305	14
81.0704	148
83.0499	21
91.0552	277
93.0703	206
95.0487	115
95.0864	190
97.0655	31
99.0481	14
103.0544	33
105.0712	215
107.0471	39
107.0869	172
109.0649	110
109.1057	11
111.043	18
111.081	35
115.0554	68
116.0616	16
117.0714	116
119.0859	232
121.0658	445
123.0792	36
125.0598	11
127.0592	11
128.0624	78
129.0703	82
130.0802	19
131.0422	12
131.0871	179
132.0566	86
133.0681	60
133.1013	27
134.0717	11
135.0818	145
137.064	23
139.0764	12
141.0707	144
142.0802	30
143.0861	69
144.0586	99
145.0656	294
145.1059	24
146.0735	151
147.0815	999
149.0854	18
152.0619	24
153.0729	66
154.0801	36
155.0863	76
156.0914	11
157.0662	74
157.1043	14
158.0734	259
159.0816	522
160.0899	47
161.0973	135
163.0733	41
165.0715	90
166.0786	47
167.0852	78
168.0631	26
169.0745	158
170.0732	56
171.0816	865
172.0886	49
173.0965	295
175.0953	14
178.0782	72
179.0869	243
180.0952	27
181.0716	168
181.1096	35
182.0736	149
183.0831	176
184.091	84
185.0968	129
186.1022	36
187.0857	77
187.1115	35
189.0845	63
190.0808	33
191.0865	84
192.0925	54
193.1022	103
194.0772	100
194.1111	26
195.0831	257
195.1329	11
196.0893	163
197.0967	220
198.1058	30
199.1125	66
202.0775	41
203.0879	57
204.0934	61
205.0969	65
206.0903	39
206.1214	13
207.0857	184
208.0885	268
209.0967	252
210.1032	141
211.1106	148
212.1192	96
213.131	31
215.0938	46
216.0962	32
217.103	48
218.0883	55
219.0941	137
220.0905	104
221.0971	248
222.1039	496
223.1123	190
224.1087	83
225.1225	80
226.1287	24
227.098	14
227.1382	50
228.0946	20
229.1011	61
230.1077	27
231.0945	68
231.1178	34
232.0916	66
233.0962	157
234.1033	148
235.1112	161
236.1198	63
237.1267	154
238.1193	86
239.0925	13
239.1391	66
240.1166	11
242.1115	13
243.1129	25
244.1099	21
245.0987	92
246.103	64
247.112	174
248.1201	124
249.1274	213
250.1257	32
251.139	41
252.131	16
253.1206	14
255.1384	16
257.0938	27
258.1041	15
259.1126	33
260.1216	31
261.1276	49
262.127	52
263.1413	70
264.1418	25
265.1565	50
271.1155	15
272.1234	31
275.0993	11
275.1201	15
275.1468	11
277.1379	23
292.1402	13

NAME: Prednisone; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 359.18596
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1
INCHI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIKEY: InChIKey=XOFYZVNMUHMLCC-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H26O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000370; PUBCHEM CID;
Comment: PrecursorMz=359.18596, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 173
53.0402	16
55.0197	41
55.056	61
57.034	13
65.0387	38
67.0547	197
69.0339	67
69.072	27
71.0486	25
75.0441	11
77.04	279
79.0557	357
81.0314	15
81.0709	197
83.0501	35
91.0555	999
92.0629	18
93.0716	290
94.0449	10
95.0509	240
95.0884	167
97.0652	27
99.0449	14
103.0571	87
104.0658	30
105.0704	423
107.0507	129
107.087	91
108.0582	18
109.0676	123
111.0442	18
111.0817	25
115.0564	345
116.0647	97
117.0717	268
118.0724	16
119.0867	464
121.0665	651
123.08	20
125.0662	13
127.0586	57
128.0636	420
129.0712	297
130.0807	69
131.0486	146
131.0685	91
131.0881	186
132.0585	372
133.0641	45
133.0869	17
133.1023	38
134.0762	12
135.0827	99
137.0629	18
140.0644	25
141.0717	470
142.0796	71
143.0868	133
144.0592	335
145.0672	657
145.1119	31
146.075	266
147.0813	813
151.0613	12
152.0631	151
153.0712	223
154.0788	93
155.086	139
156.0935	27
157.066	162
157.1149	12
158.0746	558
159.0827	449
160.0884	44
161.0987	88
163.0756	22
164.063	16
165.0728	382
166.0792	125
167.0868	164
168.0609	115
168.1032	11
169.0674	313
169.1074	13
170.0757	124
171.0828	915
172.0918	52
173.0975	193
175.0851	12
176.0645	28
177.0729	55
178.0803	320
179.0882	461
180.0934	68
181.0668	468
181.1106	24
182.0746	264
183.0817	199
184.0901	89
185.0978	92
186.1015	18
187.0771	21
189.0743	154
190.0801	130
191.087	198
192.0942	114
193.1021	195
194.0754	272
194.1179	17
195.0833	538
196.0901	229
197.0974	182
198.0987	38
199.1181	20
201.0704	16
202.0793	148
203.0877	168
204.0962	97
205.0953	211
206.0751	129
206.1225	15
207.0824	508
208.0895	378
209.0979	287
210.1039	103
211.1105	90
212.1218	42
215.0872	201
216.0962	64
217.101	79
218.0789	91
219.0848	271
219.1291	20
220.0903	129
221.0979	441
222.1048	350
223.1133	155
224.1005	39
224.1305	10
225.107	45
227.0919	44
228.0927	54
229.1036	133
230.1095	29
231.0857	193
232.0908	151
233.0981	241
234.1042	178
235.1131	135
236.1158	29
237.1211	75
238.1014	33
239.0889	30
241.1057	20
242.1034	19
243.1135	28
244.0894	51
245.0985	139
246.1044	56
247.1113	145
248.1184	59
249.1295	98
251.1343	14
255.0956	22
257.0981	36
258.1044	13
259.1151	35
260.1165	19
261.107	37
262.1159	21
263.1385	36
265.1336	11
277.132	11

NAME: Prolintane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 218.19099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)N(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3
INCHIKEY: InChIKey=OJCPSBCUMRIPFL-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C15H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000371; PUBCHEM CID;
Comment: PrecursorMz=218.19099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
91.0549	15
218.1869	999

NAME: Prolintane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 218.19099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)N(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3
INCHIKEY: InChIKey=OJCPSBCUMRIPFL-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C15H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000372; PUBCHEM CID;
Comment: PrecursorMz=218.19099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
72.0806	289
91.0539	999
105.0703	108
147.1172	35
218.1899	268

NAME: Prolintane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 218.19099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)N(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3
INCHIKEY: InChIKey=OJCPSBCUMRIPFL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C15H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000373; PUBCHEM CID;
Comment: PrecursorMz=218.19099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
65.0379	11
72.0806	106
91.0533	999
105.0698	42

NAME: Prolintane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 218.19099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)N(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3
INCHIKEY: InChIKey=OJCPSBCUMRIPFL-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C15H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000374; PUBCHEM CID;
Comment: PrecursorMz=218.19099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
65.0378	61
72.0806	49
91.0533	999
105.0699	20

NAME: Prolintane; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 218.19099
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)N(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3
INCHIKEY: InChIKey=OJCPSBCUMRIPFL-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C15H23N
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000375; PUBCHEM CID;
Comment: PrecursorMz=218.19099, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 4
65.0377	266
72.0809	25
77.0386	18
91.0536	999

NAME: Pyrilamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 286.19205
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])N(c(n1)c([H])c([H])c([H])c([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIKEY: InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C17H23N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000376; PUBCHEM CID;
Comment: PrecursorMz=286.19205, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
121.0674	85
241.1346	316
286.1918	999

NAME: Pyrilamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 286.19205
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])N(c(n1)c([H])c([H])c([H])c([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIKEY: InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C17H23N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000377; PUBCHEM CID;
Comment: PrecursorMz=286.19205, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 2
121.0651	999
241.1334	301

NAME: Pyrilamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 286.19205
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])N(c(n1)c([H])c([H])c([H])c([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIKEY: InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C17H23N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000378; PUBCHEM CID;
Comment: PrecursorMz=286.19205, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 2
91.0546	14
121.0645	999

NAME: Pyrilamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 286.19205
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])N(c(n1)c([H])c([H])c([H])c([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIKEY: InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C17H23N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000379; PUBCHEM CID;
Comment: PrecursorMz=286.19205, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 6
77.0387	57
78.0465	30
91.0549	80
95.0496	24
106.0417	18
121.0651	999

NAME: Pyrilamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 286.19205
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])N(c(n1)c([H])c([H])c([H])c([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIKEY: InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C17H23N3O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000380; PUBCHEM CID;
Comment: PrecursorMz=286.19205, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 9
53.0389	16
65.038	29
77.0387	249
78.0466	255
91.0548	289
93.071	17
95.0496	97
106.0417	78
121.0653	999

NAME: Remifentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
INCHIKEY: InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000381; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
228.1227	12
317.1852	32
345.1808	72
377.2056	999

NAME: Remifentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
INCHIKEY: InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000382; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 17
113.0599	225
116.0703	201
136.076	27
146.0967	97
158.0966	158
158.9639	23
196.0974	25
202.1226	180
228.1223	922
261.1585	428
274.1422	10
285.1585	536
303.1697	49
317.185	999
321.1813	57
345.1801	240
377.2064	319

NAME: Remifentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
INCHIKEY: InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000383; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 22
81.0343	96
84.0457	61
113.0609	999
116.0718	403
132.0817	15
136.077	89
142.0868	18
146.0981	343
154.0873	23
158.0985	60
168.1034	24
187.1263	18
196.0975	33
198.115	11
202.1244	77
228.1248	272
243.1518	15
247.1456	13
261.1617	240
285.162	84
303.1724	12
317.1904	13

NAME: Remifentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
INCHIKEY: InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000384; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 26
53.0398	39
57.0338	14
59.0493	37
71.0502	10
81.0342	449
83.0505	16
84.0451	236
85.0655	28
94.0669	24
113.0603	999
116.0713	346
118.0668	19
130.0679	11
131.0744	13
132.0812	32
136.076	48
142.0874	19
146.0972	258
154.087	29
158.0978	48
168.1018	32
187.1238	27
196.0966	12
202.1233	47
228.1209	13
261.1622	10

NAME: Remifentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 377.20776
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
INCHIKEY: InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C20H28N2O5
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000385; PUBCHEM CID;
Comment: PrecursorMz=377.20776, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 40
53.0397	196
55.0544	28
57.034	37
59.0494	199
67.0531	11
71.0495	43
77.0394	18
81.0342	999
82.0287	12
83.0498	39
84.045	478
85.0659	91
87.0445	28
94.0658	74
96.0817	26
100.0759	10
104.0509	11
106.0656	21
110.0603	12
113.06	833
114.0563	10
116.0714	186
117.0584	27
118.066	91
122.0595	11
126.0909	12
130.0658	45
131.074	83
132.0814	55
136.076	33
142.0852	12
143.0751	19
144.0812	11
146.097	217
154.087	29
156.0974	12
158.097	59
168.1019	15
187.1218	14
202.1242	26

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.28132
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(C6([H])[H])(c12)c(C(N(C6([H])[H])5)(C(C([H])(C([H])3C(=O)OC([H])([H])[H])C([H])(C5([H])[H])C(C(OC(=O)c(c4[H])c(c(OC([H])([H])[H])c(c(OC([H])([H])[H])4)OC([H])([H])[H])[H])([H])C3(OC([H])([H])[H])[H])([H])[H])([H])[H])[H])n(c1c([H])c(c(c([H])2)[H])OC([H])([H])[H])[H]
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000386; PUBCHEM CID;
Comment: PrecursorMz=609.28132, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
609.2748	999

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.28132
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(C6([H])[H])(c12)c(C(N(C6([H])[H])5)(C(C([H])(C([H])3C(=O)OC([H])([H])[H])C([H])(C5([H])[H])C(C(OC(=O)c(c4[H])c(c(OC([H])([H])[H])c(c(OC([H])([H])[H])4)OC([H])([H])[H])[H])([H])C3(OC([H])([H])[H])[H])([H])[H])([H])[H])[H])n(c1c([H])c(c(c([H])2)[H])OC([H])([H])[H])[H]
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000387; PUBCHEM CID;
Comment: PrecursorMz=609.28132, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
195.0642	17
397.2097	41
609.2715	999

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.28132
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(C6([H])[H])(c12)c(C(N(C6([H])[H])5)(C(C([H])(C([H])3C(=O)OC([H])([H])[H])C([H])(C5([H])[H])C(C(OC(=O)c(c4[H])c(c(OC([H])([H])[H])c(c(OC([H])([H])[H])4)OC([H])([H])[H])[H])([H])C3(OC([H])([H])[H])[H])([H])[H])([H])[H])[H])n(c1c([H])c(c(c([H])2)[H])OC([H])([H])[H])[H]
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000388; PUBCHEM CID;
Comment: PrecursorMz=609.28132, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 16
174.0921	106
192.1031	18
195.0652	278
224.1301	25
236.1274	41
336.16	15
365.1866	68
368.1796	18
395.1971	40
396.2006	76
397.2093	411
434.1797	10
436.1948	31
448.1958	138
577.2518	40
609.2745	999

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.28132
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(C6([H])[H])(c12)c(C(N(C6([H])[H])5)(C(C([H])(C([H])3C(=O)OC([H])([H])[H])C([H])(C5([H])[H])C(C(OC(=O)c(c4[H])c(c(OC([H])([H])[H])c(c(OC([H])([H])[H])4)OC([H])([H])[H])[H])([H])C3(OC([H])([H])[H])[H])([H])[H])([H])[H])[H])n(c1c([H])c(c(c([H])2)[H])OC([H])([H])[H])[H]
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000389; PUBCHEM CID;
Comment: PrecursorMz=609.28132, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 61
131.0734	12
139.0755	19
144.0817	11
148.0763	20
152.0464	18
159.0679	20
160.0755	34
162.0923	20
167.0697	34
174.092	611
176.1058	17
186.091	18
188.1066	28
192.102	85
195.0654	999
196.0705	30
197.0764	22
200.1068	31
204.1023	31
214.1062	13
215.1193	19
224.1274	55
227.1184	51
228.1205	37
229.1261	19
236.1277	150
238.1219	20
250.1194	13
251.1192	14
252.1242	23
253.1296	18
264.1212	12
265.1313	39
266.1372	33
267.1387	25
276.1359	20
288.1384	17
290.1313	17
304.1333	26
305.1654	12
322.1454	16
333.1567	21
336.1623	48
337.1871	10
348.1545	30
350.1563	12
363.1696	58
364.1734	73
365.1831	253
366.1824	16
367.1902	10
368.1753	32
380.1881	11
382.1789	16
394.1902	11
395.1962	191
396.2005	316
397.2057	634
434.1763	12
436.1968	10
448.1994	139

NAME: Reserpine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 609.28132
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: c(C6([H])[H])(c12)c(C(N(C6([H])[H])5)(C(C([H])(C([H])3C(=O)OC([H])([H])[H])C([H])(C5([H])[H])C(C(OC(=O)c(c4[H])c(c(OC([H])([H])[H])c(c(OC([H])([H])[H])4)OC([H])([H])[H])[H])([H])C3(OC([H])([H])[H])[H])([H])[H])([H])[H])[H])n(c1c([H])c(c(c([H])2)[H])OC([H])([H])[H])[H]
INCHI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
INCHIKEY: InChIKey=QEVHRUUCFGRFIF-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C33H40N2O9
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000390; PUBCHEM CID;
Comment: PrecursorMz=609.28132, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 116
79.0542	16
91.0529	11
97.0655	22
109.064	16
111.0453	18
117.0641	11
118.0632	12
120.0816	15
122.0378	20
124.0527	24
130.0657	14
131.0723	42
132.0814	23
139.0752	49
143.0722	42
144.0791	32
145.0576	10
147.0748	16
148.0767	32
149.0642	11
152.0467	74
158.063	11
159.0687	112
160.077	50
161.0844	24
162.0919	15
167.0694	106
169.0834	10
172.0788	22
173.0828	19
174.0917	762
175.0813	14
176.1059	14
184.072	14
185.0824	27
186.0905	37
187.0969	19
188.1052	37
192.1004	63
195.0651	999
196.0683	43
197.0739	22
198.0924	15
199.0945	21
200.1053	41
204.1013	34
210.0919	16
212.1024	19
213.1059	14
214.1117	17
215.116	16
223.0939	15
224.1121	37
226.1118	13
227.1166	112
228.1207	72
229.123	39
235.1007	12
236.1234	78
237.1075	21
238.1177	28
239.1241	10
247.1011	13
248.1045	20
250.1094	28
251.1183	52
252.1207	48
253.1276	41
254.1325	14
260.1067	16
261.1122	13
262.1208	24
263.1199	13
264.1248	35
265.1308	69
266.1356	71
267.1398	32
273.1139	11
274.1177	23
275.1204	17
276.1322	47
277.132	21
278.1391	12
288.1323	19
289.1286	42
290.1333	39
291.1434	39
292.1427	14
303.1414	11
304.1428	20
305.1544	28
306.1576	28
307.1165	12
308.1525	10
321.1449	12
322.1501	16
333.1577	27
336.1632	24
337.1769	11
348.1489	29
349.1548	40
350.1576	45
363.1704	91
364.1762	109
365.1789	224
366.1912	21
367.1901	17
380.1768	15
381.1803	23
382.1871	19
393.1868	20
394.1817	26
395.1942	132
396.2004	146
397.2043	217
448.1972	11

NAME: Rolitetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.23471
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H]
INCHI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1
INCHIKEY: InChIKey=YHDPWEWZPGTMMU-XZQQPYTISA-N
COLLISIONENERGY: 10
FORMULA: C27H33N3O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000391; PUBCHEM CID;
Comment: PrecursorMz=528.23471, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
84.081	999
428.1315	15
528.2313	837

NAME: Rolitetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.23471
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H]
INCHI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1
INCHIKEY: InChIKey=YHDPWEWZPGTMMU-XZQQPYTISA-N
COLLISIONENERGY: 20
FORMULA: C27H33N3O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000392; PUBCHEM CID;
Comment: PrecursorMz=528.23471, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
84.081	999
410.1225	79
428.1322	123

NAME: Rolitetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.23471
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H]
INCHI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1
INCHIKEY: InChIKey=YHDPWEWZPGTMMU-XZQQPYTISA-N
COLLISIONENERGY: 30
FORMULA: C27H33N3O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000393; PUBCHEM CID;
Comment: PrecursorMz=528.23471, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 6
84.0807	999
154.05	90
337.0685	18
365.0663	14
410.1226	230
428.1327	16

NAME: Rolitetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.23471
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H]
INCHI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1
INCHIKEY: InChIKey=YHDPWEWZPGTMMU-XZQQPYTISA-N
COLLISIONENERGY: 40
FORMULA: C27H33N3O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000394; PUBCHEM CID;
Comment: PrecursorMz=528.23471, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 11
84.0809	999
98.0604	27
126.0548	16
154.05	100
241.0851	24
267.0638	16
269.0793	30
321.076	19
337.0696	36
349.0715	15
410.1251	21

NAME: Rolitetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 528.23471
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H]
INCHI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1
INCHIKEY: InChIKey=YHDPWEWZPGTMMU-XZQQPYTISA-N
COLLISIONENERGY: 50
FORMULA: C27H33N3O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000395; PUBCHEM CID;
Comment: PrecursorMz=528.23471, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 10
84.0809	999
98.0605	45
126.0547	12
154.0498	30
226.0629	13
241.0847	39
251.0701	11
267.0637	29
269.0796	35
334.0461	14

NAME: Salmeterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 416.2802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])2)c([H])c(c([H])c([H])2)C([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
INCHIKEY: InChIKey=GIIZNNXWQWCKIB-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C25H37NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000396; PUBCHEM CID;
Comment: PrecursorMz=416.2802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
380.2597	17
398.2693	104
416.2786	999

NAME: Salmeterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 416.2802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])2)c([H])c(c([H])c([H])2)C([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
INCHIKEY: InChIKey=GIIZNNXWQWCKIB-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C25H37NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000397; PUBCHEM CID;
Comment: PrecursorMz=416.2802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 11
91.0547	32
131.0863	10
133.1001	15
135.0816	15
148.0767	12
230.1537	50
232.1685	389
248.1635	83
380.2584	973
398.2691	999
416.2791	95

NAME: Salmeterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 416.2802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])2)c([H])c(c([H])c([H])2)C([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
INCHIKEY: InChIKey=GIIZNNXWQWCKIB-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C25H37NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000398; PUBCHEM CID;
Comment: PrecursorMz=416.2802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 60
55.0545	52
79.0535	13
81.0711	51
83.0861	64
91.0552	999
96.0833	11
97.0667	16
98.0967	95
99.0811	16
100.1152	13
105.0707	55
107.0487	11
110.099	25
112.1128	18
117.0684	17
121.0663	145
130.068	13
131.0866	186
133.065	236
133.1009	73
135.0811	353
136.0786	14
143.084	11
145.0637	20
145.1018	119
146.0612	11
147.0744	89
148.0765	266
149.0844	72
150.0919	124
151.0755	60
159.0816	36
160.0761	71
161.0918	23
162.0919	149
163.1107	18
164.1084	73
165.0767	10
171.0812	27
173.0977	25
174.0939	15
185.0975	10
188.1062	16
201.1186	21
204.1378	11
213.1274	21
217.1466	61
218.1566	22
223.109	10
228.1406	17
230.1551	614
232.1705	866
235.1529	16
247.1589	25
248.1646	312
263.1429	10
279.1628	11
280.1771	11
380.2613	571
398.2769	32

NAME: Salmeterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 416.2802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])2)c([H])c(c([H])c([H])2)C([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
INCHIKEY: InChIKey=GIIZNNXWQWCKIB-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C25H37NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000399; PUBCHEM CID;
Comment: PrecursorMz=416.2802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 41
55.0538	90
79.0544	23
81.0703	31
83.086	30
91.0544	999
93.0708	12
98.0966	37
103.0536	19
105.0705	141
107.0858	20
110.0966	21
115.054	12
117.068	34
119.0477	18
119.0761	12
120.0814	28
121.0648	122
129.0698	13
130.0672	40
131.0496	20
131.0851	49
132.081	19
133.0641	312
135.0803	192
145.0643	21
145.1007	39
146.0614	26
147.0697	83
148.0758	171
149.0834	53
150.0909	43
151.0748	22
159.0796	20
160.0759	59
161.0894	12
162.0916	53
171.0765	11
173.09	12
230.1535	142
232.1716	37
248.1634	15

NAME: Salmeterol; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 416.2802
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC([H])([H])c(c(O[H])2)c([H])c(c([H])c([H])2)C([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
INCHIKEY: InChIKey=GIIZNNXWQWCKIB-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C25H37NO4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000400; PUBCHEM CID;
Comment: PrecursorMz=416.2802, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 34
55.0539	77
65.0374	14
77.0389	16
79.0545	45
91.0544	999
93.0708	31
98.0975	12
103.0558	41
105.0701	147
107.0508	14
107.0864	20
110.0953	10
115.0545	24
117.0673	43
118.0642	16
119.0744	21
120.0808	40
121.0651	100
129.0686	13
130.0664	47
131.0501	21
131.084	18
132.082	19
133.0628	230
134.0642	12
135.0793	61
145.0636	16
146.0594	31
147.0683	48
148.0754	68
149.0849	19
160.0753	33
162.0892	10
230.1504	15

NAME: Spectinomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 333.16629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1
INCHI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
INCHIKEY: InChIKey=UNFWWIHTNXNPBV-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C14H24N2O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000401; PUBCHEM CID;
Comment: PrecursorMz=333.16629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
333.1614	999

NAME: Spectinomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 333.16629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1
INCHI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
INCHIKEY: InChIKey=UNFWWIHTNXNPBV-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C14H24N2O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000402; PUBCHEM CID;
Comment: PrecursorMz=333.16629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
98.0602	26
100.0758	14
116.0708	24
122.0601	14
140.0703	41
153.1014	11
158.0809	22
189.1232	39
284.1116	19
302.1224	31
305.1698	11
315.154	16
333.1614	999

NAME: Spectinomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 333.16629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1
INCHI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
INCHIKEY: InChIKey=UNFWWIHTNXNPBV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C14H24N2O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000403; PUBCHEM CID;
Comment: PrecursorMz=333.16629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 126
55.0548	10
56.0501	14
57.0341	31
58.0656	18
60.0447	11
67.0534	10
68.0495	29
69.0337	102
70.0655	146
71.0491	165
72.0449	357
73.0525	66
74.0605	248
80.05	11
81.0343	108
82.0658	126
83.0503	63
84.0445	75
84.0825	29
85.03	101
85.0749	73
86.0611	197
87.0075	15
87.0457	12
87.0923	13
88.0766	35
94.0658	314
95.051	15
96.0444	49
96.0821	52
97.041	27
97.0595	28
98.0605	999
99.0453	548
99.0795	16
100.0377	142
100.0765	335
101.0566	21
102.0555	120
109.0293	112
110.0605	122
111.0568	64
112.0363	111
112.0768	467
112.1127	10
113.0291	14
113.0592	11
114.0553	174
114.096	24
115.0614	19
116.0707	371
122.0602	516
123.0785	59
124.0763	106
125.0251	12
125.0613	11
125.1065	31
126.0549	31
126.0935	12
127.0399	79
128.0685	84
129.055	171
130.0484	13
130.0864	30
132.0655	16
135.092	104
136.0764	13
138.0567	94
138.0955	10
139.0621	51
140.0707	775
141.0604	36
142.0859	74
144.0854	12
145.0493	31
152.0748	34
153.1025	115
154.0853	64
156.0658	83
157.0683	19
158.0812	209
160.0948	11
168.0713	22
170.082	65
171.0642	11
171.1123	22
172.0964	50
176.0894	12
178.0694	13
180.0941	17
182.0805	65
184.0793	24
186.0814	16
187.1058	15
189.1231	241
196.0882	28
198.0854	19
199.1076	20
200.0918	100
205.1183	17
207.1335	51
212.0933	15
214.1001	18
217.1167	13
224.0888	14
227.1161	23
228.0865	50
233.1172	11
238.1136	20
240.0868	14
242.0987	24
243.1322	74
244.1148	14
245.1109	25
247.128	18
256.1172	14
258.0973	31
266.1018	19
284.1106	73
287.1575	13
289.1432	14
291.1141	16
302.1223	74
305.1697	30
315.1533	32
333.1642	466

NAME: Spectinomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 333.16629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1
INCHI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
INCHIKEY: InChIKey=UNFWWIHTNXNPBV-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C14H24N2O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000404; PUBCHEM CID;
Comment: PrecursorMz=333.16629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 93
53.0398	40
55.0187	21
55.0546	42
56.0502	53
57.0338	106
58.0295	21
58.0653	66
59.0368	41
60.0443	22
65.0382	19
67.0523	47
68.0495	113
68.9958	11
69.0334	264
70.0654	519
71.0114	15
71.0493	417
72.045	682
73.0237	24
73.0518	163
74.0606	377
77.0401	11
79.0556	18
80.0501	36
81.0345	349
82.0658	279
83.0116	22
83.0502	139
84.0445	160
84.0824	87
85.0311	199
85.0635	88
86.0609	335
87.0083	77
87.0457	28
88.0765	38
93.0579	35
94.0658	692
95.0117	12
95.0529	51
96.0441	105
96.0822	73
97.0446	77
97.0552	54
98.0605	999
99.0455	568
99.0783	24
100.0391	129
100.0765	212
101.0466	21
102.0554	115
107.0668	10
108.0816	22
109.0285	131
110.0608	248
111.057	156
112.0376	218
112.0765	548
113.0281	50
113.0563	12
114.0553	137
114.0975	14
115.06	19
116.0712	130
122.06	439
123.076	73
124.0754	83
125.0293	20
125.1061	23
126.0562	47
127.0397	48
128.0656	76
129.0542	147
130.0506	16
135.0916	71
138.0576	66
139.0629	49
140.0709	260
141.058	24
142.0856	31
150.0623	12
152.0739	23
153.1011	27
154.0844	45
156.0662	17
158.0797	44
168.0661	11
170.0798	22
172.0951	12
182.0818	13
189.1213	31
200.0906	13
207.1322	13

NAME: Spectinomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 333.16629
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1
INCHI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
INCHIKEY: InChIKey=UNFWWIHTNXNPBV-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C14H24N2O7
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000405; PUBCHEM CID;
Comment: PrecursorMz=333.16629, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 84
53.0399	103
55.0181	51
55.0539	96
56.0501	141
57.0341	262
57.0628	16
58.0288	77
58.0653	150
59.0368	166
60.0445	26
65.0386	50
67.0511	124
68.0493	229
68.9965	27
69.0338	426
70.0654	942
71.0125	23
71.0495	450
72.0448	921
73.0234	55
73.051	310
74.0608	433
77.04	35
78.0357	18
79.0509	31
80.0499	76
81.0343	564
81.0675	17
82.0657	394
83.0128	35
83.0502	189
83.0822	11
84.0447	290
84.0826	115
85.0381	314
85.0834	12
86.0605	340
87.0085	151
87.0447	33
88.0765	35
91.0529	15
92.0491	14
93.0581	84
94.0656	999
95.0117	24
95.055	72
96.0455	152
96.0829	64
97.0453	172
98.0608	662
99.0459	299
99.0772	23
100.0397	102
100.0767	81
101.0463	20
102.055	78
106.067	17
107.0732	20
108.0792	30
109.0295	121
109.0701	25
110.0602	416
111.0604	181
112.0386	289
112.0776	290
113.0248	112
114.0565	63
115.0593	11
116.0705	44
122.0604	247
123.0776	71
124.0374	13
124.0766	47
125.0286	17
125.1054	14
126.0554	53
127.0406	17
128.0606	34
129.0548	51
135.0923	41
138.0621	30
139.0626	22
140.069	59
154.084	12

NAME: Streptomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 582.27361
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1
INCHI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
INCHIKEY: InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N
COLLISIONENERGY: 10
FORMULA: C21H39N7O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000406; PUBCHEM CID;
Comment: PrecursorMz=582.27361, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
582.2733	999

NAME: Streptomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 582.27361
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1
INCHI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
INCHIKEY: InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N
COLLISIONENERGY: 20
FORMULA: C21H39N7O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000407; PUBCHEM CID;
Comment: PrecursorMz=582.27361, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
263.149	20
540.2359	19
565.2374	20
582.2698	999

NAME: Streptomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 582.27361
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1
INCHI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
INCHIKEY: InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N
COLLISIONENERGY: 30
FORMULA: C21H39N7O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000408; PUBCHEM CID;
Comment: PrecursorMz=582.27361, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 34
60.0562	18
86.06	15
158.0803	17
168.0742	11
176.0927	129
186.0866	54
200.0905	13
203.1131	26
204.0956	20
217.0927	56
218.0979	15
221.1241	128
228.1066	11
246.1193	198
263.1458	727
276.1088	11
284.114	16
287.1498	15
288.126	29
291.1399	16
302.1188	39
320.1351	52
330.1295	29
348.1291	12
363.1638	15
365.1711	52
390.1636	130
407.189	222
505.2155	27
522.2502	15
540.2534	203
564.2584	29
565.2499	87
582.272	999

NAME: Streptomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 582.27361
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1
INCHI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
INCHIKEY: InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N
COLLISIONENERGY: 40
FORMULA: C21H39N7O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000409; PUBCHEM CID;
Comment: PrecursorMz=582.27361, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 90
60.054	27
70.0636	15
72.0455	15
74.0603	78
82.0608	12
84.0478	16
85.0266	31
86.0626	99
97.0442	26
98.0609	108
99.0546	16
104.0637	12
108.0472	20
109.0302	29
110.0587	83
114.0549	29
116.0742	16
126.0571	50
127.0538	26
127.0703	10
128.0764	45
139.0625	15
140.069	27
142.0866	38
144.065	47
145.0499	12
150.0686	12
151.0514	34
152.0676	12
156.069	15
158.081	97
161.0887	19
167.0977	16
168.0759	51
169.0688	24
170.0837	12
176.0919	394
179.1007	47
185.1026	34
186.0856	208
187.0722	23
188.1023	19
192.0759	15
199.0783	31
200.0915	55
203.1115	108
204.0984	214
216.0935	16
217.0947	250
218.103	54
221.1232	457
228.103	19
229.0912	56
230.1115	15
236.09	12
240.0792	15
244.1059	15
245.121	29
246.1184	829
249.1167	16
256.1097	10
258.0944	26
261.1234	12
263.1455	999
270.115	30
271.1016	15
274.1202	23
284.1052	12
286.1126	12
287.1541	64
288.1267	98
301.16	23
302.1228	48
303.136	46
304.1241	22
305.1506	22
320.141	32
321.142	12
328.1302	12
330.1206	45
346.1427	15
347.1533	48
348.1428	45
363.1592	19
365.1628	149
390.1663	151
407.1913	169
523.2291	12
540.2383	52
582.2707	40

NAME: Streptomycin; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 582.27361
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1
INCHI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
INCHIKEY: InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N
COLLISIONENERGY: 50
FORMULA: C21H39N7O12
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000410; PUBCHEM CID;
Comment: PrecursorMz=582.27361, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 124
57.031	11
57.0447	13
57.0542	13
58.0695	41
60.0519	81
61.0371	18
69.0347	49
70.0678	100
71.0664	14
72.0442	39
73.0212	12
73.0436	17
73.0537	34
74.0593	290
80.0485	61
81.0328	66
82.0593	25
84.0482	68
84.0822	23
85.0369	143
86.0604	482
87.0414	14
94.0635	38
96.0661	17
97.0182	26
97.0387	54
97.0525	61
98.0568	221
99.0377	16
99.054	53
100.0762	67
101.0374	22
102.0598	25
103.0482	24
104.0623	18
108.0433	77
109.0241	42
109.0382	16
109.064	31
110.0587	175
111.0426	16
111.0537	23
112.0703	67
113.0288	17
114.0537	107
115.0551	39
122.0619	79
124.0672	27
125.0458	17
126.0598	215
127.0402	49
127.0742	10
128.0712	80
130.1006	25
132.0467	18
133.0623	18
134.0513	12
136.0715	18
138.0546	18
139.0623	42
140.0708	83
142.0814	17
143.0616	27
144.0682	196
146.0667	30
150.0641	22
151.0476	92
152.067	59
156.0635	27
158.0739	104
158.1068	13
160.0917	19
161.0893	33
164.0616	27
168.077	56
169.0607	17
170.0801	25
172.0898	20
172.1097	12
174.0732	40
175.0598	46
176.0886	259
179.0996	177
183.0845	17
185.0979	52
186.0842	263
187.0648	33
188.0854	32
191.0957	17
193.0515	18
194.0713	12
199.0901	43
200.0821	17
203.1099	159
204.0939	999
208.1019	14
210.0807	17
211.0743	33
212.096	17
217.0896	282
220.9279	17
221.121	748
226.0828	27
227.1274	27
229.0959	47
232.0825	17
245.1289	56
246.1165	944
247.0893	32
248.579	17
249.1058	25
262.0952	35
263.1392	317
270.1154	17
274.0977	17
279.1234	17
286.0907	18
288.1222	49
302.1381	10
303.1218	27
304.1121	17
346.1366	25
348.1422	34
365.1645	48

NAME: Strychnine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 335.17607
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(c(c([H])7)1)N(C(=O)5)C([H])(C([H])42)C1(C([H])([H])6)C([H])(N3C([H])([H])6)C([H])([H])C([H])(C(=C([H])C([H])([H])OC([H])(C([H])([H])5)4)C([H])([H])3)2
INCHI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
INCHIKEY: InChIKey=QMGVPVSNSZLJIA-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H22N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000411; PUBCHEM CID;
Comment: PrecursorMz=335.17607, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
335.1752	999

NAME: Strychnine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 335.17607
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(c(c([H])7)1)N(C(=O)5)C([H])(C([H])42)C1(C([H])([H])6)C([H])(N3C([H])([H])6)C([H])([H])C([H])(C(=C([H])C([H])([H])OC([H])(C([H])([H])5)4)C([H])([H])3)2
INCHI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
INCHIKEY: InChIKey=QMGVPVSNSZLJIA-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H22N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000412; PUBCHEM CID;
Comment: PrecursorMz=335.17607, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 1
335.1754	999

NAME: Strychnine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 335.17607
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(c(c([H])7)1)N(C(=O)5)C([H])(C([H])42)C1(C([H])([H])6)C([H])(N3C([H])([H])6)C([H])([H])C([H])(C(=C([H])C([H])([H])OC([H])(C([H])([H])5)4)C([H])([H])3)2
INCHI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
INCHIKEY: InChIKey=QMGVPVSNSZLJIA-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H22N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000413; PUBCHEM CID;
Comment: PrecursorMz=335.17607, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
184.0748	62
220.0735	14
222.0905	37
234.0884	12
248.1099	11
262.119	13
264.1015	61
266.1233	11
307.1417	19
335.1727	999

NAME: Strychnine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 335.17607
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(c(c([H])7)1)N(C(=O)5)C([H])(C([H])42)C1(C([H])([H])6)C([H])(N3C([H])([H])6)C([H])([H])C([H])(C(=C([H])C([H])([H])OC([H])(C([H])([H])5)4)C([H])([H])3)2
INCHI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
INCHIKEY: InChIKey=QMGVPVSNSZLJIA-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H22N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000414; PUBCHEM CID;
Comment: PrecursorMz=335.17607, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 113
67.0532	19
68.0495	15
69.0309	12
79.054	21
81.0698	33
82.067	18
91.0546	47
93.0687	47
94.0686	26
95.0523	24
95.0835	17
105.0706	13
106.0662	35
108.0841	64
109.0626	13
110.0909	13
118.0653	21
121.0676	23
122.0587	18
122.0738	21
122.1053	11
124.0763	32
129.0712	80
130.0653	33
132.0688	17
134.0991	25
144.0797	132
146.0581	13
154.0683	30
155.0756	23
156.0814	398
158.0615	32
162.0897	11
167.0747	34
168.0808	90
169.0828	35
170.051	15
170.0739	20
170.0986	41
171.0966	37
172.0941	17
180.083	43
181.0859	31
182.0921	55
183.0693	32
184.0769	967
186.0919	49
192.084	27
193.0847	21
194.0932	159
196.0754	98
197.1084	14
198.0898	88
204.0842	39
205.0908	30
206.0975	55
207.1051	35
208.1135	40
209.0934	26
210.091	25
212.0616	11
212.0863	20
212.1068	18
216.0746	10
217.0895	38
218.1001	63
219.1054	31
220.0868	195
221.0751	12
221.1329	11
222.0927	267
224.1142	26
228.082	12
230.0992	20
231.104	20
232.1102	61
233.0998	37
233.1232	18
234.0911	165
235.1122	17
236.0958	21
237.1122	19
238.0718	12
244.1086	18
245.1171	25
246.0952	60
248.0939	35
248.1107	52
249.1034	15
250.1024	17
250.1199	27
256.1097	18
257.0817	18
257.1006	11
259.0974	17
260.1158	37
261.1127	35
262.1231	93
263.1134	12
264.1009	241
266.1176	57
272.1068	46
273.1206	25
274.1217	36
278.1352	26
280.1447	12
288.1477	11
289.1337	24
290.1249	52
303.1466	12
306.1392	26
307.1434	62
335.1771	999

NAME: Strychnine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 335.17607
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(c(c([H])7)1)N(C(=O)5)C([H])(C([H])42)C1(C([H])([H])6)C([H])(N3C([H])([H])6)C([H])([H])C([H])(C(=C([H])C([H])([H])OC([H])(C([H])([H])5)4)C([H])([H])3)2
INCHI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
INCHIKEY: InChIKey=QMGVPVSNSZLJIA-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H22N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000415; PUBCHEM CID;
Comment: PrecursorMz=335.17607, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 137
55.0191	25
65.0394	25
67.0525	36
68.0486	10
69.0566	12
72.0388	11
77.0388	54
78.0366	10
79.0553	70
80.0534	28
81.0714	47
82.0636	26
83.0528	11
91.0557	101
93.0641	78
94.0632	61
95.0513	29
96.081	26
97.9902	15
103.0504	15
105.0729	40
106.0657	81
107.0757	39
108.0799	22
115.0539	73
117.0681	63
118.0636	75
120.0862	25
121.0521	13
121.0671	22
122.0573	49
124.081	20
127.0477	16
128.0616	142
129.0703	561
130.0661	114
132.0363	12
132.0638	20
132.0789	22
136.0785	12
140.045	11
142.0631	49
143.0768	112
144.0787	190
145.0673	15
146.0655	17
148.0717	15
152.0567	24
153.0687	40
154.0649	104
155.0741	92
156.0811	999
157.09	11
158.0897	30
160.0861	15
165.0707	25
166.0677	82
167.0727	190
168.0813	226
169.0818	77
169.6277	11
170.0579	25
170.0961	99
171.0905	45
172.0759	31
174.9955	11
177.0791	16
178.0737	17
179.0791	30
180.082	128
181.0888	49
182.0991	106
183.0694	56
184.0758	834
184.1283	15
185.074	59
186.0911	16
191.0709	108
192.0822	87
193.0894	108
194.0945	230
195.0907	25
196.0795	73
197.0776	32
198.0908	46
200.0714	20
202.0807	11
204.0848	162
205.0853	86
206.097	149
207.1056	59
209.1024	17
210.0945	45
211.084	11
215.0872	20
216.0847	40
217.0897	179
218.0994	117
219.1057	53
220.0801	287
221.0847	42
222.0925	111
224.1029	15
228.0898	31
229.0858	29
230.0966	84
231.0999	55
232.106	69
233.0916	48
234.0956	97
234.1301	39
235.1347	44
236.1222	26
237.1072	15
242.0993	44
243.1008	15
244.1086	30
245.0997	29
246.0945	81
247.106	58
248.1127	79
249.1145	24
250.1175	18
257.0854	48
258.1021	23
259.1036	25
260.0967	15
261.1199	29
262.1307	47
264.0945	48
266.1032	13
272.1186	14
273.1524	10
274.1245	31
275.128	25
290.1139	23
335.1705	96

NAME: Strychnine_N_Oxide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 351.17098
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(N61)c(c([H])7)C(C([H])([H])4)(C([H])23)C([H])1C([H])(C([H])5C([H])([H])C(=O)6)C([H])(C(=C([H])C([H])([H])O5)C([H])([H])N(O)(C([H])([H])4)3)C([H])([H])2
INCHI: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1
INCHIKEY: InChIKey=ADTDBAKUQAKBGZ-VXJIXCKJSA-N
COLLISIONENERGY: 10
FORMULA: C21H22N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000416; PUBCHEM CID;
Comment: PrecursorMz=351.17098, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
351.1683	999

NAME: Strychnine_N_Oxide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 351.17098
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(N61)c(c([H])7)C(C([H])([H])4)(C([H])23)C([H])1C([H])(C([H])5C([H])([H])C(=O)6)C([H])(C(=C([H])C([H])([H])O5)C([H])([H])N(O)(C([H])([H])4)3)C([H])([H])2
INCHI: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1
INCHIKEY: InChIKey=ADTDBAKUQAKBGZ-VXJIXCKJSA-N
COLLISIONENERGY: 20
FORMULA: C21H22N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000417; PUBCHEM CID;
Comment: PrecursorMz=351.17098, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 2
334.1676	73
351.1682	999

NAME: Strychnine_N_Oxide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 351.17098
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(N61)c(c([H])7)C(C([H])([H])4)(C([H])23)C([H])1C([H])(C([H])5C([H])([H])C(=O)6)C([H])(C(=C([H])C([H])([H])O5)C([H])([H])N(O)(C([H])([H])4)3)C([H])([H])2
INCHI: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1
INCHIKEY: InChIKey=ADTDBAKUQAKBGZ-VXJIXCKJSA-N
COLLISIONENERGY: 30
FORMULA: C21H22N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000418; PUBCHEM CID;
Comment: PrecursorMz=351.17098, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 44
82.0659	15
94.0658	12
97.0891	12
107.0734	51
108.0817	14
119.0738	38
120.0811	72
121.089	58
133.0875	12
134.0964	21
136.0761	29
138.0915	20
143.0741	10
144.0809	15
161.0837	44
162.0921	41
167.0733	11
196.0761	11
198.0913	16
220.0761	71
221.0863	16
222.0926	10
233.0841	44
247.1031	11
261.1139	35
262.1231	15
263.1404	17
264.1077	12
265.1167	12
275.134	13
277.1108	52
279.1246	28
289.119	20
290.1363	13
291.1391	29
292.1435	10
303.1408	16
304.1548	31
305.1495	51
306.1369	169
319.1436	75
333.1593	155
334.1659	880
351.1686	999

NAME: Strychnine_N_Oxide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 351.17098
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(N61)c(c([H])7)C(C([H])([H])4)(C([H])23)C([H])1C([H])(C([H])5C([H])([H])C(=O)6)C([H])(C(=C([H])C([H])([H])O5)C([H])([H])N(O)(C([H])([H])4)3)C([H])([H])2
INCHI: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1
INCHIKEY: InChIKey=ADTDBAKUQAKBGZ-VXJIXCKJSA-N
COLLISIONENERGY: 40
FORMULA: C21H22N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000419; PUBCHEM CID;
Comment: PrecursorMz=351.17098, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 169
55.0185	13
56.0495	17
67.0525	14
68.0486	24
69.057	15
70.0654	15
79.0543	25
80.0511	33
81.0667	16
82.0657	129
84.0813	12
91.0545	36
92.0543	21
93.0612	110
94.0351	14
94.0634	121
95.0602	43
96.0815	32
97.0888	39
98.0602	11
105.0665	70
106.066	75
107.0732	421
108.081	251
109.0887	58
110.0603	16
117.0616	78
118.0659	86
119.0734	318
120.0811	999
121.0887	270
122.059	66
122.0967	104
126.0928	18
129.0676	27
130.0655	156
131.0724	79
132.0806	130
133.0799	123
134.0547	14
134.0958	277
135.0669	35
135.1024	81
136.0761	378
137.0834	29
138.0917	107
143.0734	273
144.0809	381
145.0819	20
146.0577	26
146.0748	42
146.0972	27
147.0706	58
148.0753	32
149.0811	11
150.0914	19
154.0667	12
155.0734	16
156.0813	62
157.0878	30
158.0957	31
159.0735	13
160.077	43
161.0842	267
162.0926	331
163.1	93
167.0742	97
168.0812	118
169.0861	43
170.0955	90
171.093	60
172.0773	62
173.0864	11
174.0913	19
175.0977	46
176.1081	20
180.0816	70
181.0889	46
182.096	80
183.0695	74
184.0844	138
185.0852	38
186.0911	61
192.0815	15
193.089	25
194.0956	72
195.0936	25
196.077	137
197.0849	81
198.0912	154
201.0787	62
202.0846	15
204.0824	71
205.0889	30
206.0943	66
207.0999	37
208.1001	60
209.0925	74
210.0947	80
211.0943	17
212.1033	58
213.0847	15
217.0879	26
218.0964	55
219.0981	42
220.0767	486
221.0954	117
222.0932	100
223.11	45
224.101	18
225.0965	12
228.1004	16
230.0951	26
231.1038	16
232.0901	134
233.086	219
234.1006	157
235.1047	96
236.1076	68
237.11	37
238.0885	38
240.1233	14
244.1083	28
245.094	31
246.0967	121
247.1078	96
248.1099	110
249.1284	95
250.106	34
251.1122	20
257.0948	13
258.0997	53
259.107	45
260.1076	102
261.1157	166
262.1209	107
263.1463	142
264.1054	64
264.1622	15
265.114	51
270.0925	17
271.1033	11
272.1059	35
273.1236	48
274.1185	62
275.1358	100
276.1226	83
277.1174	208
278.1232	40
279.125	117
286.1223	16
287.1254	39
288.119	52
289.1278	87
290.1329	50
291.143	119
292.1438	34
301.1298	10
302.1198	12
303.1461	89
304.1483	84
305.1536	193
306.1389	232
315.1481	16
317.1647	26
319.1438	317
333.1592	591
334.1678	644
351.1702	248

NAME: Strychnine_N_Oxide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 351.17098
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])7)c([H])c(N61)c(c([H])7)C(C([H])([H])4)(C([H])23)C([H])1C([H])(C([H])5C([H])([H])C(=O)6)C([H])(C(=C([H])C([H])([H])O5)C([H])([H])N(O)(C([H])([H])4)3)C([H])([H])2
INCHI: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1
INCHIKEY: InChIKey=ADTDBAKUQAKBGZ-VXJIXCKJSA-N
COLLISIONENERGY: 50
FORMULA: C21H22N2O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000420; PUBCHEM CID;
Comment: PrecursorMz=351.17098, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 166
55.0177	13
56.0506	20
65.0382	11
67.0514	30
68.0498	32
69.0587	11
70.0658	14
77.0394	37
78.0418	13
79.0542	89
80.0516	63
81.0317	10
81.043	11
81.0655	29
82.0658	82
91.055	140
92.0541	57
93.0622	164
94.0351	16
94.0643	155
95.0546	40
96.0822	20
103.0552	29
104.0535	22
105.0686	122
106.0663	163
107.0369	12
107.0728	415
108.0812	299
109.0873	32
110.0616	24
115.0552	42
116.0615	21
117.0621	146
118.0662	166
119.0724	208
120.0811	999
121.0815	99
122.0616	96
122.0976	47
128.0599	21
129.0686	90
130.0659	301
131.0715	81
132.0374	15
132.0803	197
133.0724	125
134.056	26
134.0959	283
135.0654	12
135.1035	64
136.0761	271
138.0925	47
142.0656	29
143.0739	362
144.0813	548
145.0695	25
146.0598	39
146.0926	76
147.0723	34
148.0782	43
153.0721	11
154.0657	69
155.0734	59
156.0813	126
157.0872	32
158.0918	39
159.0712	10
160.0771	41
161.0835	75
162.0919	163
163.0998	54
165.0696	10
166.0653	23
167.0735	170
168.0812	251
169.0844	58
170.0959	86
171.0916	70
172.0765	21
174.0917	12
176.1063	10
179.0744	19
180.0815	165
181.0878	58
182.0946	109
183.0708	92
184.0871	113
185.0869	11
186.0923	21
191.0732	33
192.0811	62
193.0882	57
194.0952	111
195.0919	28
196.0775	114
197.0854	44
198.0917	57
201.078	12
204.0815	139
205.0884	49
206.0942	136
207.0978	50
208.1025	71
209.0981	50
210.0935	52
212.1012	28
216.0846	14
217.0895	88
218.0963	113
219.0952	64
220.0794	326
221.1027	77
222.0945	62
223.1139	28
224.1016	12
230.0952	57
231.0995	32
232.0942	157
233.093	101
234.1017	154
235.1077	59
236.1062	42
237.1053	22
238.0965	11
242.0951	16
243.1011	15
244.1069	40
245.1037	26
246.0966	135
247.1132	71
248.1091	68
249.1255	49
250.0984	18
256.1033	13
257.0934	22
258.0999	54
259.1072	35
260.1073	71
261.1197	58
262.1196	44
263.145	58
264.1094	21
270.0956	14
271.1086	11
272.1058	27
273.1166	30
274.113	35
275.1329	42
276.1194	32
277.1279	47
278.1213	14
279.1268	17
286.1189	11
287.1211	22
288.1175	14
289.1331	28
290.1257	12
291.1459	30
303.1454	29
304.1397	11
305.1577	37
306.1384	11
319.143	51
333.16	107
334.1685	19

NAME: Sufentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIKEY: InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C22H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000421; PUBCHEM CID;
Comment: PrecursorMz=387.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
238.1263	35
355.1859	14
387.2095	999

NAME: Sufentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIKEY: InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C22H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000422; PUBCHEM CID;
Comment: PrecursorMz=387.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 7
111.0272	25
140.1078	35
206.1006	28
224.1114	13
238.1258	999
355.1854	376
387.2116	326

NAME: Sufentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIKEY: InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000423; PUBCHEM CID;
Comment: PrecursorMz=387.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 26
67.0535	22
69.0695	24
81.0704	11
94.0646	21
96.0808	33
99.0807	122
108.0813	60
109.0904	11
110.0971	20
111.0265	751
126.0914	90
128.1071	19
132.0811	167
140.0535	72
140.1068	385
150.091	50
152.0532	45
160.1128	18
177.0635	10
178.0695	14
206.0998	300
224.11	238
229.1319	10
238.125	999
327.152	36
355.1844	264

NAME: Sufentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIKEY: InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C22H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000424; PUBCHEM CID;
Comment: PrecursorMz=387.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 25
67.0537	59
69.0698	45
77.0388	42
79.055	11
81.0692	19
94.0654	43
95.0506	16
96.0813	41
97.0115	17
99.0811	50
108.0812	56
109.0886	12
110.0967	38
111.0268	999
126.0917	140
132.0812	140
140.0525	16
140.1073	139
150.0916	18
152.0524	19
160.1128	15
177.0618	12
206.0999	54
224.1102	51
238.126	57

NAME: Sufentanil; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 387.21074
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1
INCHI: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIKEY: InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C22H30N2O2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000425; PUBCHEM CID;
Comment: PrecursorMz=387.21074, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 20
67.0536	146
69.0695	42
77.0389	137
78.0467	24
79.0541	19
81.0681	23
82.0652	12
94.0655	68
95.0499	49
96.0816	60
97.0112	17
99.0807	17
104.0501	13
108.0812	48
109.089	11
110.0968	30
111.0268	999
126.0916	80
132.0809	100
140.107	34

NAME: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 311.08152
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C12H14N4O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000426; PUBCHEM CID;
Comment: PrecursorMz=311.08152, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
156.0126	10
311.0777	999

NAME: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 311.08152
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C12H14N4O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000427; PUBCHEM CID;
Comment: PrecursorMz=311.08152, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
92.0502	172
108.0451	240
127.0511	16
154.062	29
155.0699	73
156.0121	933
156.0772	879
173.0603	27
218.0236	212
230.0805	45
245.1033	388
247.1182	11
311.0805	999

NAME: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 311.08152
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C12H14N4O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000428; PUBCHEM CID;
Comment: PrecursorMz=311.08152, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 28
65.038	69
72.0441	10
80.05	25
82.0291	11
89.0715	15
92.0499	904
93.0576	26
99.056	25
108.0447	862
110.0603	45
113.0666	11
124.0505	22
125.0586	62
126.0667	26
127.0507	101
140.0452	18
141.0536	72
154.0614	194
155.0695	63
156.012	300
156.0765	999
172.0679	18
173.0589	232
201.0769	11
218.0229	38
229.0713	13
230.0797	83
245.1028	56

NAME: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 311.08152
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C12H14N4O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000429; PUBCHEM CID;
Comment: PrecursorMz=311.08152, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 35
56.0492	11
65.0377	318
67.0283	45
72.0445	25
80.0496	116
81.0448	25
82.029	38
84.0324	19
86.0236	16
89.0713	22
92.0496	999
93.0574	35
95.0485	12
98.0517	28
99.0555	49
108.0443	787
109.0399	15
110.0525	104
111.0195	26
113.0594	40
118.053	15
124.0499	56
125.0576	64
126.0659	36
127.0505	40
139.0466	12
140.0441	18
141.0529	164
144.0564	10
145.0637	41
154.0609	198
156.011	18
156.0764	347
172.057	49
173.0591	149

NAME: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 311.08152
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1
INCHI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIKEY: InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C12H14N4O4S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000430; PUBCHEM CID;
Comment: PrecursorMz=311.08152, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 44
56.049	15
57.0442	21
58.028	20
65.0375	999
66.035	21
67.0284	111
68.0134	37
69.0443	13
70.0521	16
72.0439	43
80.0496	430
81.0448	60
82.0289	95
83.0589	13
84.0331	44
85.0441	16
86.0238	15
89.0718	16
92.0496	915
93.0571	60
94.0395	12
95.0432	28
96.0556	15
98.0527	61
99.0553	50
108.0445	719
109.0398	41
110.0442	153
111.0198	78
111.0552	24
112.0501	17
113.0565	88
118.0527	63
124.0499	56
125.0579	34
126.066	43
140.0446	14
141.0528	122
144.0556	44
145.0626	62
154.0608	127
156.0764	71
172.0539	63
173.0611	51

NAME: Sulfasalazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 399.07643
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1
INCHI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+
INCHIKEY: InChIKey=OQANPHBRHBJGNZ-FYJGNVAPSA-N
COLLISIONENERGY: 10
FORMULA: C18H14N4O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000431; PUBCHEM CID;
Comment: PrecursorMz=399.07643, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
381.0658	37
399.0741	999

NAME: Sulfasalazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 399.07643
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1
INCHI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+
INCHIKEY: InChIKey=OQANPHBRHBJGNZ-FYJGNVAPSA-N
COLLISIONENERGY: 20
FORMULA: C18H14N4O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000432; PUBCHEM CID;
Comment: PrecursorMz=399.07643, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 11
213.0655	26
223.0496	14
241.0621	81
257.0552	13
305.0218	12
315.0872	16
317.1028	200
333.0987	45
335.1149	27
381.0648	999
399.0757	344

NAME: Sulfasalazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 399.07643
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1
INCHI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+
INCHIKEY: InChIKey=OQANPHBRHBJGNZ-FYJGNVAPSA-N
COLLISIONENERGY: 30
FORMULA: C18H14N4O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000433; PUBCHEM CID;
Comment: PrecursorMz=399.07643, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 54
81.0336	18
91.0176	50
93.0435	10
94.0518	240
95.0583	21
105.0441	11
109.0266	12
111.0437	30
119.0123	361
121.0388	11
137.0221	132
139.0534	82
147.0176	137
155.0332	170
157.0063	23
157.0746	20
165.0284	243
167.054	27
168.063	33
169.0761	49
170.0835	12
185.0696	41
186.0533	22
195.0498	41
196.055	12
197.0726	29
211.0517	14
213.0638	485
223.0484	447
224.0556	36
225.0612	27
226.059	48
233.1043	13
234.0447	18
239.0431	62
241.0588	999
242.0662	70
243.0782	12
257.0533	332
259.071	100
260.0916	11
261.1015	29
273.0479	31
282.0844	11
287.0094	32
287.0799	80
289.1044	35
305.0205	26
315.0851	115
317.1007	358
333.0966	96
335.1088	13
381.0629	445
399.0765	21

NAME: Sulfasalazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 399.07643
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1
INCHI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+
INCHIKEY: InChIKey=OQANPHBRHBJGNZ-FYJGNVAPSA-N
COLLISIONENERGY: 40
FORMULA: C18H14N4O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000434; PUBCHEM CID;
Comment: PrecursorMz=399.07643, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 46
67.0399	83
77.0381	20
81.0326	59
91.0175	301
93.0434	30
94.0518	605
95.0555	22
105.0455	12
109.0276	46
111.0436	61
119.0123	999
134.0233	12
137.022	392
139.0537	222
140.0518	32
147.018	294
149.038	10
152.0351	10
155.0357	404
156.0582	19
157.0084	21
157.0754	84
165.0281	131
167.058	59
168.0656	78
169.0753	92
170.0789	34
171.0544	15
177.0325	13
181.0638	11
182.0641	12
183.055	50
185.0652	96
186.0541	15
195.0515	25
211.0494	35
213.0642	72
223.0481	118
224.0553	19
234.0452	25
239.043	42
241.059	234
242.0666	12
257.0533	207
259.0755	39
287.0871	18

NAME: Sulfasalazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 399.07643
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1
INCHI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+
INCHIKEY: InChIKey=OQANPHBRHBJGNZ-FYJGNVAPSA-N
COLLISIONENERGY: 50
FORMULA: C18H14N4O5S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000435; PUBCHEM CID;
Comment: PrecursorMz=399.07643, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 36
63.0221	26
67.0401	232
76.0301	24
77.0377	19
80.0131	19
81.0327	112
91.0172	568
93.0437	32
94.0518	556
95.0536	24
96.0439	10
107.012	13
109.0274	48
111.0444	17
119.0123	999
120.0263	11
127.0529	16
128.0495	17
129.0463	12
137.0225	289
139.0531	124
140.0501	37
145.0643	13
147.0183	58
155.043	162
156.0639	28
157.0739	59
165.03	20
166.0508	13
167.0581	32
168.0666	80
169.0751	64
170.0741	24
183.0544	27
185.0379	66
257.054	24

NAME: Taurocholate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 516.29961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])1)([H])(O[H])C([H])([H])C(C4([H])[H])(C(C(C3([H])C4([H])O[H])([H])C(C(O[H])(C(C3([H])2)(C([H])(C(C2([H])[H])([H])[H])C(C([H])([H])[H])([H])C(C([H])([H])C(N(C(C(S(=O)(=O)O[H])([H])[H])([H])[H])[H])=O)([H])[H])C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])C1([H])[H])[H]
INCHI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
INCHIKEY: InChIKey=WBWWGRHZICKQGZ-XWWYUOLUSA-N
COLLISIONENERGY: 10
FORMULA: C26H45NO7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000436; PUBCHEM CID;
Comment: PrecursorMz=516.29961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 5
337.2524	17
462.2663	307
480.2767	463
498.2861	930
516.2964	999

NAME: Taurocholate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 516.29961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])1)([H])(O[H])C([H])([H])C(C4([H])[H])(C(C(C3([H])C4([H])O[H])([H])C(C(O[H])(C(C3([H])2)(C([H])(C(C2([H])[H])([H])[H])C(C([H])([H])[H])([H])C(C([H])([H])C(N(C(C(S(=O)(=O)O[H])([H])[H])([H])[H])[H])=O)([H])[H])C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])C1([H])[H])[H]
INCHI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
INCHIKEY: InChIKey=WBWWGRHZICKQGZ-XWWYUOLUSA-N
COLLISIONENERGY: 20
FORMULA: C26H45NO7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000437; PUBCHEM CID;
Comment: PrecursorMz=516.29961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
126.0223	20
208.0648	12
227.1527	16
319.2421	53
337.2528	246
462.2645	999
480.2766	134
498.288	22

NAME: Taurocholate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 516.29961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])1)([H])(O[H])C([H])([H])C(C4([H])[H])(C(C(C3([H])C4([H])O[H])([H])C(C(O[H])(C(C3([H])2)(C([H])(C(C2([H])[H])([H])[H])C(C([H])([H])[H])([H])C(C([H])([H])C(N(C(C(S(=O)(=O)O[H])([H])[H])([H])[H])[H])=O)([H])[H])C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])C1([H])[H])[H]
INCHI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
INCHIKEY: InChIKey=WBWWGRHZICKQGZ-XWWYUOLUSA-N
COLLISIONENERGY: 30
FORMULA: C26H45NO7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000438; PUBCHEM CID;
Comment: PrecursorMz=516.29961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 92
81.0704	15
85.0652	24
95.086	19
105.0708	14
107.0864	32
109.102	17
119.0864	22
121.1027	26
123.1181	15
126.0232	421
131.0869	19
133.1023	23
135.1177	25
143.086	12
145.1028	41
147.1187	36
149.1334	12
157.1018	31
159.119	87
161.1339	36
169.1022	13
171.1185	31
173.1345	26
175.1134	16
175.1503	24
177.1309	11
183.1185	34
185.0955	14
185.1348	61
187.1154	16
187.1486	27
189.1296	17
189.1667	17
197.1342	29
199.1501	139
201.1658	36
203.145	14
208.0656	257
209.1347	272
211.1502	70
213.1656	178
215.145	17
215.1798	32
222.082	14
223.1503	49
225.1662	71
227.1519	493
229.1608	61
231.1756	12
234.0809	18
236.096	10
237.1664	41
239.1809	30
241.161	41
241.1956	122
243.1765	45
245.1901	11
248.0972	43
249.165	17
251.1805	14
253.1894	26
255.1794	46
260.0964	20
262.1117	23
263.1801	29
265.1968	13
267.1887	17
274.1126	26
277.1977	28
279.2108	12
281.2045	31
283.2282	18
288.1283	12
293.2293	40
295.2307	114
300.1297	21
302.1416	11
309.2582	71
314.1446	14
319.2445	581
328.1602	13
337.2551	999
340.159	11
352.1605	30
354.1768	29
355.2675	16
366.1777	11
368.1927	26
408.2262	11
420.2222	13
444.2594	17
462.27	776

NAME: Taurocholate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 516.29961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])1)([H])(O[H])C([H])([H])C(C4([H])[H])(C(C(C3([H])C4([H])O[H])([H])C(C(O[H])(C(C3([H])2)(C([H])(C(C2([H])[H])([H])[H])C(C([H])([H])[H])([H])C(C([H])([H])C(N(C(C(S(=O)(=O)O[H])([H])[H])([H])[H])[H])=O)([H])[H])C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])C1([H])[H])[H]
INCHI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
INCHIKEY: InChIKey=WBWWGRHZICKQGZ-XWWYUOLUSA-N
COLLISIONENERGY: 40
FORMULA: C26H45NO7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000439; PUBCHEM CID;
Comment: PrecursorMz=516.29961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 102
55.0536	13
67.0534	20
69.0689	15
79.055	22
81.0699	78
83.048	18
83.0866	25
85.066	34
91.0555	21
93.0706	64
95.0861	93
97.1018	14
105.0708	102
107.0868	127
108.0124	33
109.102	77
117.0709	23
119.0864	122
121.1024	78
123.0824	46
123.119	26
125.0973	13
126.0233	999
129.0716	16
131.0875	88
133.1021	124
135.1181	67
137.0975	27
143.0867	82
145.1032	160
147.1181	115
149.0998	44
149.1362	20
155.0874	29
157.103	183
159.1189	212
161.1338	82
163.1178	34
164.0397	14
169.103	75
171.1193	141
173.1336	84
175.1086	25
175.1281	46
175.1519	26
177.1299	27
180.035	11
181.1027	24
183.1187	132
185.0887	26
185.1329	225
187.1392	102
189.1418	55
191.1457	11
194.0506	11
195.1192	33
196.1263	11
197.1346	84
199.1496	315
201.1638	72
203.1475	22
207.1194	11
208.066	207
209.1347	430
211.1504	155
213.1657	280
215.1743	65
217.1626	13
221.1347	13
222.0822	11
223.1517	79
225.1649	122
227.1558	474
229.1613	68
231.1756	13
234.0809	17
235.1484	26
237.1664	74
239.1807	66
241.188	130
243.1769	47
248.0966	30
249.1661	31
251.182	25
253.1933	41
254.2047	17
255.1821	42
262.1121	16
263.182	54
265.1958	25
267.1921	24
277.1967	42
279.2136	19
281.2018	34
283.2223	14
291.2141	13
293.2286	61
295.2369	131
309.2544	51
319.2446	287
337.2559	216
462.2726	25

NAME: Taurocholate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 516.29961
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C([H])([H])1)([H])(O[H])C([H])([H])C(C4([H])[H])(C(C(C3([H])C4([H])O[H])([H])C(C(O[H])(C(C3([H])2)(C([H])(C(C2([H])[H])([H])[H])C(C([H])([H])[H])([H])C(C([H])([H])C(N(C(C(S(=O)(=O)O[H])([H])[H])([H])[H])[H])=O)([H])[H])C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])C1([H])[H])[H]
INCHI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
INCHIKEY: InChIKey=WBWWGRHZICKQGZ-XWWYUOLUSA-N
COLLISIONENERGY: 50
FORMULA: C26H45NO7S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000440; PUBCHEM CID;
Comment: PrecursorMz=516.29961, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 105
55.0527	53
67.0528	63
69.0689	34
70.0282	10
79.0536	64
81.0694	138
83.0481	24
83.0857	38
85.0649	23
91.0546	82
93.0701	143
95.0856	150
97.1014	13
105.0704	214
107.0862	187
108.0119	91
109.0609	13
109.102	95
117.0705	58
119.0858	229
121.1014	88
123.0811	41
123.1202	19
126.0225	999
128.0642	12
129.0705	50
131.0869	157
133.1019	185
135.117	61
137.0976	20
141.0702	15
142.0785	25
143.0868	182
144.0939	16
145.1022	246
147.1173	130
149.0949	22
149.1142	18
149.1347	19
155.0863	65
156.0939	27
157.1021	337
158.1099	10
159.1179	235
161.1326	66
163.1149	18
164.0376	11
167.086	22
168.0945	11
169.1022	136
170.1086	26
171.1176	226
173.132	83
175.129	52
177.1305	12
179.0859	20
181.1022	49
182.1104	11
183.1182	203
184.1256	16
185.086	24
185.1317	258
187.1418	90
189.1409	28
193.1027	16
194.1102	38
195.1188	52
196.1257	32
197.1336	88
198.1408	13
199.1489	206
201.164	52
207.1165	20
208.0644	45
208.1267	11
209.1334	313
210.1405	24
211.1484	100
212.1447	10
213.1645	133
215.1729	26
221.1335	20
223.1488	52
225.1639	72
227.1563	163
229.1588	22
235.1496	20
237.1643	39
239.18	72
241.1842	41
243.1752	11
249.1628	18
251.1788	14
253.1928	24
254.202	10
263.1793	27
265.1927	12
267.1996	10
277.1954	18
281.1989	11
293.2273	30
295.2288	53
309.237	14
319.2429	51
337.2541	18

NAME: Tenoxicam; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 338.02704
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])c(n3)c([H])c([H])c([H])c([H])3)=C(C(=O)1)N(C([H])([H])[H])S(=O)(=O)c(c([H])2)c(sc([H])2)1
INCHI: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+
INCHIKEY: InChIKey=WZWYJBNHTWCXIM-JLHYYAGUSA-N
COLLISIONENERGY: 10
FORMULA: C13H11N3O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000441; PUBCHEM CID;
Comment: PrecursorMz=338.02704, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
95.0617	39
121.0408	28
164.0812	22
338.025	999

NAME: Tenoxicam; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 338.02704
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])c(n3)c([H])c([H])c([H])c([H])3)=C(C(=O)1)N(C([H])([H])[H])S(=O)(=O)c(c([H])2)c(sc([H])2)1
INCHI: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+
INCHIKEY: InChIKey=WZWYJBNHTWCXIM-JLHYYAGUSA-N
COLLISIONENERGY: 20
FORMULA: C13H11N3O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000442; PUBCHEM CID;
Comment: PrecursorMz=338.02704, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 17
95.0611	794
96.0447	16
110.9929	11
121.04	999
142.9613	27
143.9951	30
154.0319	57
158.9563	38
162.0668	173
163.0742	12
164.0821	306
169.9755	37
199.9832	138
215.9784	14
274.0677	14
302.0068	10
338.0271	154

NAME: Tenoxicam; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 338.02704
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])c(n3)c([H])c([H])c([H])c([H])3)=C(C(=O)1)N(C([H])([H])[H])S(=O)(=O)c(c([H])2)c(sc([H])2)1
INCHI: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+
INCHIKEY: InChIKey=WZWYJBNHTWCXIM-JLHYYAGUSA-N
COLLISIONENERGY: 30
FORMULA: C13H11N3O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000443; PUBCHEM CID;
Comment: PrecursorMz=338.02704, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 19
78.0336	55
95.0599	663
96.0444	70
110.9885	18
114.967	13
116.9813	14
121.0385	999
130.9621	11
142.9615	60
143.9932	24
148.052	11
154.0338	10
158.9565	114
162.0641	28
164.0818	45
169.9747	44
174.9507	13
199.9843	15
215.9772	27

NAME: Tenoxicam; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 338.02704
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])c(n3)c([H])c([H])c([H])c([H])3)=C(C(=O)1)N(C([H])([H])[H])S(=O)(=O)c(c([H])2)c(sc([H])2)1
INCHI: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+
INCHIKEY: InChIKey=WZWYJBNHTWCXIM-JLHYYAGUSA-N
COLLISIONENERGY: 40
FORMULA: C13H11N3O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000444; PUBCHEM CID;
Comment: PrecursorMz=338.02704, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 18
70.9935	39
78.0333	280
86.9927	12
94.0485	12
95.0602	986
96.0439	295
102.9681	19
105.0436	18
110.9895	33
114.968	55
116.9858	18
121.0395	999
130.9614	43
142.962	120
148.0518	13
158.9558	78
169.977	23
174.9512	14

NAME: Tenoxicam; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 338.02704
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])c(n3)c([H])c([H])c([H])c([H])3)=C(C(=O)1)N(C([H])([H])[H])S(=O)(=O)c(c([H])2)c(sc([H])2)1
INCHI: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+
INCHIKEY: InChIKey=WZWYJBNHTWCXIM-JLHYYAGUSA-N
COLLISIONENERGY: 50
FORMULA: C13H11N3O4S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000445; PUBCHEM CID;
Comment: PrecursorMz=338.02704, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 14
70.994	97
78.0326	682
84.0048	11
86.9916	11
94.0556	24
95.0598	999
96.0436	572
102.9674	30
110.9916	45
114.9674	42
121.0392	588
130.9628	42
142.9612	69
158.9547	32

NAME: Terbutaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 226.14443
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
INCHIKEY: InChIKey=XWTYSIMOBUGWOL-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C12H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000446; PUBCHEM CID;
Comment: PrecursorMz=226.14443, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
152.0708	147
170.0815	78
208.1339	20
226.1428	999

NAME: Terbutaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 226.14443
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
INCHIKEY: InChIKey=XWTYSIMOBUGWOL-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C12H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000447; PUBCHEM CID;
Comment: PrecursorMz=226.14443, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
57.0698	22
107.0488	47
109.0649	10
110.0591	12
125.0594	164
135.0437	24
152.0696	999
170.0802	18

NAME: Terbutaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 226.14443
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
INCHIKEY: InChIKey=XWTYSIMOBUGWOL-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C12H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000448; PUBCHEM CID;
Comment: PrecursorMz=226.14443, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 20
57.0696	100
68.9964	46
77.0386	49
79.0542	86
82.0645	18
84.0805	40
91.053	15
95.0491	15
97.0642	12
106.065	20
107.049	999
109.0285	10
109.0639	37
110.0359	37
110.0596	91
123.0433	13
125.0591	851
134.0591	38
135.0431	90
152.0702	308

NAME: Terbutaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 226.14443
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
INCHIKEY: InChIKey=XWTYSIMOBUGWOL-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C12H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000449; PUBCHEM CID;
Comment: PrecursorMz=226.14443, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 20
57.0703	99
67.0505	22
68.9973	105
77.0391	316
79.0551	267
81.0348	17
82.0631	24
84.0812	24
89.0402	11
91.0547	12
95.05	103
97.0649	10
106.0662	16
107.0495	999
109.0556	10
110.0385	196
123.0442	35
125.0601	169
134.0596	18
135.0451	11

NAME: Terbutaline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 226.14443
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
INCHIKEY: InChIKey=XWTYSIMOBUGWOL-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C12H19NO3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000450; PUBCHEM CID;
Comment: PrecursorMz=226.14443, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 25
51.023	20
53.0391	11
55.0178	26
57.0699	95
65.0374	29
67.0496	42
68.0484	12
68.9969	166
77.0386	999
78.0464	14
79.0546	244
80.049	12
81.0337	70
82.0425	56
89.0384	48
94.0409	10
95.0494	281
106.0636	18
107.0488	562
110.0362	337
117.0589	12
118.0634	25
123.0441	39
125.0589	25
133.0519	10

NAME: Terfenadine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 472.32167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
INCHI: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIKEY: InChIKey=GUGOEEXESWIERI-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C32H41NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000451; PUBCHEM CID;
Comment: PrecursorMz=472.32167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
454.3111	16
472.3177	999

NAME: Terfenadine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 472.32167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
INCHI: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIKEY: InChIKey=GUGOEEXESWIERI-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C32H41NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000452; PUBCHEM CID;
Comment: PrecursorMz=472.32167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
436.3001	216
454.3097	477
472.3189	999

NAME: Terfenadine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 472.32167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
INCHI: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIKEY: InChIKey=GUGOEEXESWIERI-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C32H41NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000453; PUBCHEM CID;
Comment: PrecursorMz=472.32167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 10
57.0698	52
129.0699	22
131.0863	14
187.1487	13
203.1425	21
262.1582	47
268.2057	12
436.2988	999
454.311	353
472.322	35

NAME: Terfenadine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 472.32167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
INCHI: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIKEY: InChIKey=GUGOEEXESWIERI-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C32H41NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000454; PUBCHEM CID;
Comment: PrecursorMz=472.32167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 54
57.0699	478
68.0491	11
69.0574	22
80.0495	13
82.0661	46
83.0743	20
91.055	128
96.0801	42
98.0961	24
105.0713	30
111.1051	35
117.0705	39
120.0806	12
122.0974	29
124.1118	67
128.062	16
129.07	187
131.0858	168
132.0845	18
141.0697	15
143.0856	45
147.1173	131
155.0871	18
161.0965	65
167.0859	37
170.0954	16
171.1044	13
172.1151	14
178.0785	11
181.0996	12
187.1484	29
191.0857	18
203.1439	110
204.0928	16
205.102	35
216.0927	25
216.1725	14
218.1086	14
219.1142	34
228.1745	16
230.1898	59
231.1178	23
242.1867	18
248.1425	14
250.1587	30
260.1417	14
262.1584	280
268.2056	131
270.2177	15
280.1656	18
288.1733	80
420.2713	11
436.3007	999
454.3104	146

NAME: Terfenadine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 472.32167
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
INCHI: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIKEY: InChIKey=GUGOEEXESWIERI-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C32H41NO2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000455; PUBCHEM CID;
Comment: PrecursorMz=472.32167, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 98
56.0496	29
57.0703	999
68.051	39
69.057	37
70.065	49
79.0551	15
80.0507	53
81.0661	19
82.0661	139
83.0739	61
84.0818	18
91.0552	479
94.0668	28
95.0775	15
96.0819	138
97.09	10
98.0975	77
103.0575	19
105.0339	17
105.0706	143
107.0898	13
108.0816	16
110.0957	27
111.1063	36
115.0547	65
116.0628	19
117.0708	169
119.0856	79
120.0826	46
121.0921	11
122.0958	65
124.1134	163
128.064	100
129.0712	432
130.0694	15
131.0867	406
132.0928	84
133.1017	10
141.0708	50
142.0773	13
143.0864	80
144.0859	12
145.0654	28
145.1017	41
146.0746	18
146.1117	28
147.1177	320
152.0655	14
153.0701	29
155.0876	53
156.081	21
157.0988	26
158.0964	14
159.1201	19
161.0979	297
165.0714	24
166.0771	12
167.0873	118
170.0976	58
171.1115	49
172.1146	23
174.1261	14
178.0784	40
179.0869	12
181.1008	13
184.117	21
187.1515	16
188.1199	14
190.0795	24
191.0876	73
192.0967	11
193.1032	10
202.0828	11
203.0891	39
203.1436	112
204.0956	96
205.1028	79
215.0871	48
216.0947	52
217.1012	25
218.1124	73
219.1161	37
228.1766	19
229.1018	14
230.19	31
231.1156	31
233.1257	15
234.1273	11
247.1399	13
254.1881	12
256.2088	16
260.1435	31
262.158	183
268.2066	98
270.2234	52
288.1742	59
420.2706	33
436.3047	86

NAME: Testosterone_Propionate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 345.24308
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1
INCHIKEY: InChIKey=PDMMFKSKQVNJMI-PPRDLICTSA-N
COLLISIONENERGY: 10
FORMULA: C22H32O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000456; PUBCHEM CID;
Comment: PrecursorMz=345.24308, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
271.205	14
345.2411	999

NAME: Testosterone_Propionate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 345.24308
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1
INCHIKEY: InChIKey=PDMMFKSKQVNJMI-PPRDLICTSA-N
COLLISIONENERGY: 20
FORMULA: C22H32O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000457; PUBCHEM CID;
Comment: PrecursorMz=345.24308, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 48
57.0335	61
81.07	23
83.0494	29
93.0707	17
95.086	35
97.0652	707
105.07	15
107.0858	22
109.0654	493
119.0857	16
121.0618	13
121.1008	40
123.0813	51
131.0857	14
133.1006	21
135.1162	24
143.0855	16
145.1015	44
147.1159	45
149.132	27
157.1014	29
159.1169	44
161.1319	43
163.1065	15
163.1448	53
171.1169	55
173.1322	42
175.1481	161
177.1285	32
183.1186	19
185.1324	25
187.1484	44
189.1618	71
197.1329	43
199.1466	12
201.1607	27
211.1489	34
213.164	33
215.1444	14
225.1628	26
227.1787	15
229.1833	15
243.2052	18
253.1946	383
255.1725	23
271.2048	449
289.2154	222
345.2424	999

NAME: Testosterone_Propionate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 345.24308
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1
INCHIKEY: InChIKey=PDMMFKSKQVNJMI-PPRDLICTSA-N
COLLISIONENERGY: 30
FORMULA: C22H32O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000458; PUBCHEM CID;
Comment: PrecursorMz=345.24308, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 54
57.0332	89
67.0533	13
69.0697	14
79.0542	60
81.0701	87
83.0491	38
91.0544	28
93.0699	68
95.0851	61
97.0649	946
105.07	68
107.0854	56
109.0646	999
109.1037	15
117.0697	12
119.0859	76
121.0645	23
121.1012	40
123.0804	106
129.0705	11
131.0856	32
133.1015	58
135.1172	23
143.0844	29
145.1004	68
147.1163	77
149.0955	13
149.1333	22
155.0843	15
157.1021	41
159.1165	62
161.1325	44
163.1102	23
163.1473	21
169.1015	18
171.1163	44
173.1325	40
175.1481	100
177.1267	24
183.1168	28
185.132	28
187.1474	38
189.1254	10
189.1633	15
197.1329	43
199.1481	14
201.1627	21
211.1479	35
213.1627	37
225.1626	16
227.1798	12
253.1939	80
271.2038	40
289.2128	24

NAME: Testosterone_Propionate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 345.24308
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1
INCHIKEY: InChIKey=PDMMFKSKQVNJMI-PPRDLICTSA-N
COLLISIONENERGY: 40
FORMULA: C22H32O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000459; PUBCHEM CID;
Comment: PrecursorMz=345.24308, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 39
57.033	86
67.0537	45
69.0697	36
77.0388	21
79.0545	181
81.0701	187
83.0491	44
91.0548	97
93.0704	103
95.0854	71
97.0651	878
105.0702	125
107.0858	63
109.0647	999
117.0706	26
119.0857	91
121.0638	18
121.1019	25
123.0802	116
129.0698	22
131.0862	46
133.1008	54
135.1169	11
142.0773	11
143.0863	31
145.1009	51
147.1163	35
149.0955	10
155.0853	16
157.1009	26
159.1165	35
161.1299	16
169.1013	19
171.1161	20
173.1319	13
175.1467	17
183.1163	16
185.1319	11
197.1312	14

NAME: Testosterone_Propionate; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 345.24308
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
INCHI: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1
INCHIKEY: InChIKey=PDMMFKSKQVNJMI-PPRDLICTSA-N
COLLISIONENERGY: 50
FORMULA: C22H32O3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000460; PUBCHEM CID;
Comment: PrecursorMz=345.24308, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 48
53.039	13
55.0185	29
55.0545	28
57.0339	104
65.0383	14
67.0539	115
69.0327	15
69.0698	84
77.0392	102
79.055	494
81.0702	400
83.0498	60
91.0551	257
93.0704	134
94.0431	16
95.0477	24
95.0861	93
97.0655	999
103.0552	17
105.0704	226
107.0472	21
107.0868	52
109.0653	997
115.0538	20
117.07	48
119.0861	104
121.0645	28
121.1024	10
123.081	125
128.0631	29
129.0718	48
130.0787	13
131.0864	54
133.1013	41
141.0709	25
142.079	23
143.0859	39
145.1011	49
147.1155	14
153.0708	14
155.0865	20
157.1019	18
159.1168	19
167.085	16
169.1024	21
171.1193	11
181.1038	10
183.1165	11

NAME: Tetracaine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 265.19172
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])c(c([H])1)c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])1
INCHI: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
INCHIKEY: InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C15H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000461; PUBCHEM CID;
Comment: PrecursorMz=265.19172, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
72.0807	32
176.1071	454
220.1332	38
265.1897	999

NAME: Tetracaine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 265.19172
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])c(c([H])1)c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])1
INCHI: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
INCHIKEY: InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C15H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000462; PUBCHEM CID;
Comment: PrecursorMz=265.19172, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 3
72.0806	92
176.1067	999
220.1327	96

NAME: Tetracaine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 265.19172
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])c(c([H])1)c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])1
INCHI: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
INCHIKEY: InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C15H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000463; PUBCHEM CID;
Comment: PrecursorMz=265.19172, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 8
72.0807	180
92.05	91
105.0586	26
106.0656	28
120.0451	103
148.1129	24
176.107	999
220.1335	36

NAME: Tetracaine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 265.19172
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])c(c([H])1)c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])1
INCHI: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
INCHIKEY: InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C15H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000464; PUBCHEM CID;
Comment: PrecursorMz=265.19172, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 21
57.0671	52
65.0387	212
70.0655	89
72.0816	665
77.0403	13
79.0553	50
91.0558	34
92.0506	999
93.0627	33
94.0668	29
104.0515	21
105.0587	421
106.0664	167
110.0609	94
118.0664	81
119.0766	49
120.0459	570
132.0825	25
133.0878	38
148.1143	42
176.1087	840

NAME: Tetracaine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 265.19172
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])c(c([H])1)c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])1
INCHI: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
INCHIKEY: InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C15H24N2O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000465; PUBCHEM CID;
Comment: PrecursorMz=265.19172, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 27
56.0497	22
57.0615	81
65.0383	714
66.0371	10
70.0651	168
72.0812	597
76.0321	27
77.0392	44
78.046	35
79.0527	81
91.0539	53
92.0502	999
93.0588	30
94.0662	13
95.0497	15
104.0502	139
105.0581	652
106.0663	97
110.0605	96
117.0596	14
118.0661	173
119.0749	28
120.045	280
132.0809	37
133.0852	19
137.0467	10
176.1083	92

NAME: Tetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 445.16121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])([H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-
INCHIKEY: InChIKey=JYHCQVWYCGHXGP-ZHZULCJRNA-N
COLLISIONENERGY: 10
FORMULA: C22H24N2O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000466; PUBCHEM CID;
Comment: PrecursorMz=445.16121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 4
410.1227	73
427.1489	168
428.1339	40
445.1589	999

NAME: Tetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 445.16121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])([H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-
INCHIKEY: InChIKey=JYHCQVWYCGHXGP-ZHZULCJRNA-N
COLLISIONENERGY: 20
FORMULA: C22H24N2O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000467; PUBCHEM CID;
Comment: PrecursorMz=445.16121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 8
154.0505	71
337.0719	12
365.0672	15
392.115	21
410.1241	999
427.1517	123
428.1356	124
445.1623	38

NAME: Tetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 445.16121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])([H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-
INCHIKEY: InChIKey=JYHCQVWYCGHXGP-ZHZULCJRNA-N
COLLISIONENERGY: 30
FORMULA: C22H24N2O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000468; PUBCHEM CID;
Comment: PrecursorMz=445.16121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 40
86.0604	49
98.0604	206
126.0553	153
154.0496	999
172.0597	22
188.0826	20
201.0895	69
223.0743	10
226.0622	12
239.0686	15
241.0853	169
243.0714	25
251.0698	50
255.0674	10
257.0789	100
267.0642	143
269.0795	271
278.0573	13
279.0658	22
283.0626	11
291.0641	54
293.0785	46
296.1266	33
297.0749	60
306.0541	13
309.0762	21
314.1364	11
319.0605	51
321.0751	250
334.0423	27
337.0699	457
347.0568	34
349.0711	169
355.0814	37
364.1178	42
365.0657	161
377.0884	20
392.113	190
410.1233	955
428.1348	26

NAME: Tetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 445.16121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])([H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-
INCHIKEY: InChIKey=JYHCQVWYCGHXGP-ZHZULCJRNA-N
COLLISIONENERGY: 40
FORMULA: C22H24N2O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000469; PUBCHEM CID;
Comment: PrecursorMz=445.16121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 107
58.0654	39
68.0491	12
70.0649	47
84.0447	26
86.0606	138
98.0603	972
123.0058	11
124.0404	17
126.0547	266
139.027	25
152.0323	18
154.0499	603
157.0412	13
159.0521	12
159.0832	11
166.0451	10
168.0388	13
172.0625	16
173.0941	49
179.0837	11
183.0807	11
185.0954	14
187.0753	51
188.0827	64
189.0861	16
194.0459	23
195.0813	73
196.0556	14
197.0762	15
198.0667	13
199.0719	18
201.0375	19
201.0887	127
207.0794	14
211.0748	79
213.0898	100
215.0695	24
219.0779	11
223.0747	187
224.0481	20
225.0831	61
226.062	261
227.0692	36
233.066	15
235.0758	68
236.047	40
237.0707	36
238.0614	25
239.0695	165
240.0719	23
241.0847	999
242.0568	164
243.0638	78
247.0727	34
249.0631	21
250.0636	22
251.0688	272
252.0407	244
253.0789	60
254.0563	164
255.0672	19
257.0784	188
262.0656	10
263.0699	121
265.0798	45
267.0634	846
269.0792	987
273.0533	15
275.0683	39
276.0424	32
277.0736	22
278.0562	189
279.065	73
281.0924	80
282.0531	28
283.0623	19
285.0728	63
291.063	253
293.0781	119
294.0527	37
295.0602	25
296.1271	86
297.0714	51
303.0645	36
304.0363	30
305.0614	14
306.0503	121
307.0856	11
308.0751	20
309.078	48
319.0601	119
321.0744	262
322.0455	62
331.071	11
332.0355	12
334.0472	362
336.1182	15
337.0702	279
347.0546	38
349.0699	203
350.0425	13
355.0835	19
364.1177	17
365.0671	28
377.0857	32
392.1131	42
410.1245	42

NAME: Tetracycline; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 445.16121
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])([H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
INCHI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-
INCHIKEY: InChIKey=JYHCQVWYCGHXGP-ZHZULCJRNA-N
COLLISIONENERGY: 50
FORMULA: C22H24N2O8
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000470; PUBCHEM CID;
Comment: PrecursorMz=445.16121, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 125
58.0654	33
68.0476	22
68.9962	18
70.0648	108
71.0362	15
84.046	28
86.0598	102
98.0602	818
123.0083	18
124.0408	11
126.0551	70
131.0496	27
139.025	23
141.0691	12
145.0643	24
147.0453	16
152.0534	16
153.0657	12
154.0494	81
155.0871	13
157.063	21
158.0728	12
159.0462	33
160.0561	13
165.0694	27
166.0541	22
167.0855	48
168.0558	39
169.0659	21
171.0813	13
173.0551	11
173.0955	43
174.068	17
177.0718	26
178.0755	13
179.086	32
180.0555	21
181.0661	18
182.0751	11
183.0817	31
185.0946	31
186.0666	17
187.0748	69
188.0834	28
189.0764	15
191.0839	11
193.0635	14
194.0655	21
195.0808	218
196.052	99
197.0591	40
198.0676	60
199.0745	27
201.0699	66
204.0556	13
205.0664	38
207.0789	60
208.0522	26
209.0661	18
210.0674	32
211.0746	162
212.0547	19
213.0896	124
215.0729	15
217.0616	18
219.0767	36
220.0531	28
221.0602	31
222.067	18
223.0747	278
224.0457	130
225.0703	64
226.0618	999
227.0703	35
233.0584	30
234.065	16
235.0742	146
236.0461	77
237.0618	33
238.062	95
239.0698	167
240.0778	25
241.0851	549
242.0568	285
243.0626	42
245.0537	13
247.0735	52
248.0471	30
249.0648	28
250.0604	60
251.0691	191
252.0411	729
253.0853	42
254.056	351
255.0627	14
257.0797	44
263.0697	126
264.0456	19
265.0477	11
265.0658	21
266.0583	25
267.0631	407
269.08	310
270.0492	23
273.0532	20
275.0685	32
276.0411	74
278.0551	272
279.0648	31
281.1013	52
282.0494	15
285.076	26
291.0632	68
293.0775	49
294.052	34
296.1242	12
303.0646	17
304.0369	30
306.053	116
319.0619	23
321.0741	31
322.0468	38
334.0462	222
337.076	16
349.0767	19

NAME: Tetramisole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.08006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000471; PUBCHEM CID;
Comment: PrecursorMz=205.08006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
205.0773	999

NAME: Tetramisole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.08006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000472; PUBCHEM CID;
Comment: PrecursorMz=205.08006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 13
88.0217	26
91.054	17
105.0696	12
117.0678	22
118.0647	18
123.0263	28
129.0697	36
145.0753	23
146.0958	46
150.0374	10
178.0675	450
188.0524	13
205.0771	999

NAME: Tetramisole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.08006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000473; PUBCHEM CID;
Comment: PrecursorMz=205.08006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 34
61.0108	45
74.0062	34
77.0389	32
79.0548	50
86.0067	25
88.0228	57
91.0546	702
95.0497	13
103.0548	130
104.0588	45
105.0706	175
106.0662	25
115.0549	102
117.0656	352
118.0659	238
119.0809	30
120.081	16
123.0269	735
127.0511	22
128.0615	222
129.0707	188
130.0657	130
131.0733	92
132.0813	82
135.0269	73
144.0811	90
145.0713	90
146.0592	19
146.0969	88
148.0226	26
150.0375	96
178.0689	999
188.0539	24
205.0798	272

NAME: Tetramisole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.08006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000474; PUBCHEM CID;
Comment: PrecursorMz=205.08006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 34
59.9935	14
61.0111	18
65.0384	46
74.0065	14
77.0392	132
78.0471	25
79.0546	69
86.0068	11
88.0222	12
90.0475	25
91.0547	999
95.0498	49
102.0466	13
103.0546	182
104.0609	53
105.0707	85
106.0656	13
115.0552	127
116.0579	11
117.0609	208
118.066	78
119.0691	11
123.0272	219
127.055	28
128.0619	219
129.0704	31
130.0658	212
131.074	36
132.0816	27
135.0272	18
144.0817	32
145.0662	48
150.0373	10
178.0695	53

NAME: Tetramisole; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 205.08006
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
INCHI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
INCHIKEY: InChIKey=HLFSDGLLUJUHTE-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C11H12N2S
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000475; PUBCHEM CID;
Comment: PrecursorMz=205.08006, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 25
51.0234	11
59.9928	16
65.0383	190
77.0392	303
78.0468	62
79.0547	52
89.0395	45
90.0471	62
91.0548	999
95.0497	107
102.0473	38
103.0548	203
104.0612	37
105.0711	30
115.0551	105
116.0551	12
117.0592	127
118.0656	32
123.0272	31
127.0542	30
128.062	179
130.0658	209
131.0738	11
144.0818	13
145.0651	28

NAME: Theobromine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)2)c(n1)c(C(=O)N([H])2)n(C([H])([H])[H])c([H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIKEY: InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000476; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
181.0718	999
182.074	57

NAME: Theobromine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)2)c(n1)c(C(=O)N([H])2)n(C([H])([H])[H])c([H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIKEY: InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000477; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 16
96.0557	46
108.0553	183
109.0472	14
110.0707	177
111.0652	14
113.0325	16
122.0582	72
135.0659	211
136.0598	12
137.0809	227
138.0651	425
139.0673	22
163.0598	399
164.0608	33
181.0709	999
182.0728	71

NAME: Theobromine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)2)c(n1)c(C(=O)N([H])2)n(C([H])([H])[H])c([H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIKEY: InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000478; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 35
54.0298	16
56.049	45
57.0449	10
67.0282	999
68.0364	93
69.0439	426
70.0294	16
79.0293	56
81.0432	103
82.0513	19
83.0604	316
85.0407	27
93.0401	37
94.0398	101
95.021	19
95.0482	116
96.0563	92
97.039	11
107.0326	33
108.0554	556
109.039	45
110.0713	316
111.0547	16
113.0344	60
120.0487	32
121.0555	14
122.0589	700
123.0424	185
135.066	145
137.0823	89
138.0668	188
141.0509	12
148.039	77
163.0611	197
181.0719	101

NAME: Theobromine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)2)c(n1)c(C(=O)N([H])2)n(C([H])([H])[H])c([H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIKEY: InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000479; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 27
54.0306	40
56.0487	56
66.0227	68
67.0283	999
68.0357	377
69.0442	326
70.0298	13
79.0286	70
80.0327	14
81.0411	125
82.0503	34
83.0605	171
85.0387	11
93.032	80
94.0406	95
95.0481	137
96.0553	13
107.0354	65
108.0567	127
109.0395	21
110.0723	45
120.0437	30
121.0514	32
122.0584	277
123.0422	140
135.0695	14
148.0387	30

NAME: Theobromine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 181.07267
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])N(C(=O)2)c(n1)c(C(=O)N([H])2)n(C([H])([H])[H])c([H])1
INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
INCHIKEY: InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C7H8N4O2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000480; PUBCHEM CID;
Comment: PrecursorMz=181.07267, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 30
53.0143	31
54.0268	46
55.0372	14
56.0483	68
65.0166	11
66.0201	178
67.0282	999
68.0362	450
69.007	14
69.0451	240
69.992	31
70.0283	11
79.0258	77
80.0272	22
81.0425	83
82.0541	25
83.024	10
83.0611	42
92.0228	22
93.0056	12
93.03	63
94.0419	170
95.0461	66
107.0339	43
108.0567	27
120.0429	15
121.0477	15
122.0604	82
123.0438	48
148.0348	11

NAME: Thiethylperazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 400.18823
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
INCHIKEY: InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C22H29N3S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000481; PUBCHEM CID;
Comment: PrecursorMz=400.18823, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
400.1871	999

NAME: Thiethylperazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 400.18823
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
INCHIKEY: InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C22H29N3S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000482; PUBCHEM CID;
Comment: PrecursorMz=400.18823, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 6
113.1073	68
141.1384	383
239.0763	18
272.0563	18
300.0883	12
400.1878	999

NAME: Thiethylperazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 400.18823
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
INCHIKEY: InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C22H29N3S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000483; PUBCHEM CID;
Comment: PrecursorMz=400.18823, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 12
70.0651	236
98.0899	47
113.1079	787
141.1392	999
211.0463	13
239.0781	141
240.0853	32
243.0191	14
259.0502	49
272.0578	187
300.0897	32
400.192	52

NAME: Thiethylperazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 400.18823
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
INCHIKEY: InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C22H29N3S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000484; PUBCHEM CID;
Comment: PrecursorMz=400.18823, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 23
70.0649	882
84.0811	13
98.0873	139
113.1077	999
141.1393	379
179.075	31
198.0396	15
199.0465	16
206.0969	31
210.0384	21
211.0466	119
212.0536	44
224.0524	22
230.0101	39
231.0184	10
238.0695	50
239.0778	164
240.0854	185
243.0185	95
244.0264	31
259.0498	64
271.0487	12
272.0576	106

NAME: Thiethylperazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 400.18823
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1
INCHI: InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
INCHIKEY: InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C22H29N3S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000485; PUBCHEM CID;
Comment: PrecursorMz=400.18823, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 27
70.065	999
84.0814	14
98.0857	141
113.1082	420
141.1391	65
167.0742	39
179.0742	87
186.0392	22
198.0395	32
199.0468	37
204.0826	11
205.089	13
206.0977	41
207.1061	11
210.0386	40
211.0465	229
212.054	70
223.0463	11
224.0533	35
230.0109	59
238.0695	56
239.0783	42
240.0853	125
242.0119	18
243.0189	57
244.0275	19
259.0501	11

NAME: Thioridazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 371.16168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIKEY: InChIKey=KLBQZWRITKRQQV-UHFFFAOYNA-N
COLLISIONENERGY: 10
FORMULA: C21H26N2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000486; PUBCHEM CID;
Comment: PrecursorMz=371.16168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
371.16	999

NAME: Thioridazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 371.16168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIKEY: InChIKey=KLBQZWRITKRQQV-UHFFFAOYNA-N
COLLISIONENERGY: 20
FORMULA: C21H26N2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000487; PUBCHEM CID;
Comment: PrecursorMz=371.16168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
98.0967	187
126.1281	474
258.0408	27
371.1606	999

NAME: Thioridazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 371.16168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIKEY: InChIKey=KLBQZWRITKRQQV-UHFFFAOYNA-N
COLLISIONENERGY: 30
FORMULA: C21H26N2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000488; PUBCHEM CID;
Comment: PrecursorMz=371.16168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 11
58.0648	49
70.0649	32
98.0968	894
126.1277	999
211.0436	20
226.0668	31
243.0164	14
245.0312	19
258.0392	166
324.1595	13
371.1593	32

NAME: Thioridazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 371.16168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIKEY: InChIKey=KLBQZWRITKRQQV-UHFFFAOYNA-N
COLLISIONENERGY: 40
FORMULA: C21H26N2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000489; PUBCHEM CID;
Comment: PrecursorMz=371.16168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 17
55.0543	12
58.0647	95
70.0648	94
84.0804	18
98.0966	999
126.1278	490
179.0723	24
198.0376	12
199.0445	11
210.0361	17
211.0439	77
212.0531	14
225.0601	15
226.0676	129
243.0156	61
245.032	16
258.04	52

NAME: Thioridazine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 371.16168
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
INCHI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIKEY: InChIKey=KLBQZWRITKRQQV-UHFFFAOYNA-N
COLLISIONENERGY: 50
FORMULA: C21H26N2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000490; PUBCHEM CID;
Comment: PrecursorMz=371.16168, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 20
55.0541	29
58.0648	105
70.0649	219
83.0788	12
84.0803	30
96.0812	15
98.0968	999
126.1278	203
167.0733	39
179.0732	83
198.0367	16
199.0442	42
210.0366	43
211.0445	155
212.0524	15
225.0597	11
226.0685	120
230.0098	19
242.0099	14
243.0155	38

NAME: Thiothixene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 444.17806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
INCHIKEY: InChIKey=GFBKORZTTCHDGY-UWVJOHFNSA-N
COLLISIONENERGY: 10
FORMULA: C23H29N3O2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000491; PUBCHEM CID;
Comment: PrecursorMz=444.17806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
444.1736	999

NAME: Thiothixene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 444.17806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
INCHIKEY: InChIKey=GFBKORZTTCHDGY-UWVJOHFNSA-N
COLLISIONENERGY: 20
FORMULA: C23H29N3O2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000492; PUBCHEM CID;
Comment: PrecursorMz=444.17806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
98.0842	12
335.1587	43
344.0784	18
444.1738	999

NAME: Thiothixene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 444.17806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
INCHIKEY: InChIKey=GFBKORZTTCHDGY-UWVJOHFNSA-N
COLLISIONENERGY: 30
FORMULA: C23H29N3O2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000493; PUBCHEM CID;
Comment: PrecursorMz=444.17806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 67
58.0649	67
68.0491	20
69.0575	40
70.0648	277
72.0801	27
82.0654	62
83.0725	98
84.0806	58
85.0853	70
96.0801	91
97.078	197
98.0847	813
99.0929	55
110.0871	17
111.0964	137
112.1006	65
113.108	58
125.108	63
127.1243	13
139.1232	241
140.1314	135
197.0424	62
202.0785	19
203.0872	45
210.0491	17
211.0585	12
213.0369	38
221.043	157
222.0506	29
223.0568	34
234.0503	21
235.0583	208
236.0656	486
237.0741	88
238.0809	17
239.0892	14
250.0697	37
251.0802	40
253.0683	80
259.1346	10
261.0025	31
263.0814	12
264.084	11
276.0851	15
278.0997	57
290.1	20
292.1157	282
293.1105	70
294.1203	26
301.0362	13
304.0465	492
304.116	14
306.1228	16
307.1286	21
318.0623	19
320.1354	52
334.1526	28
335.1591	425
336.1682	24
344.0784	808
346.0937	124
381.1089	11
387.1222	10
399.1205	32
401.1374	88
429.1552	282
444.1784	999

NAME: Thiothixene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 444.17806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
INCHIKEY: InChIKey=GFBKORZTTCHDGY-UWVJOHFNSA-N
COLLISIONENERGY: 40
FORMULA: C23H29N3O2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000494; PUBCHEM CID;
Comment: PrecursorMz=444.17806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 67
56.0498	10
57.0574	14
58.0647	48
68.0487	49
69.0569	54
70.0649	405
71.0719	13
72.0812	24
82.0655	112
83.0692	82
84.0803	62
85.0808	47
96.081	142
97.0777	206
98.0852	642
99.0929	24
108.0113	10
110.089	14
111.093	141
112.1006	51
113.1081	50
124.0996	15
125.1084	52
128.0624	11
139.1237	188
140.1313	13
196.0352	73
197.043	292
202.0784	93
203.0866	214
204.0948	35
209.0436	20
210.0504	93
211.059	30
212.0324	10
213.0378	270
221.0427	999
222.0508	82
223.0575	37
225.0739	15
227.0547	17
234.0508	185
235.0584	830
236.0661	598
237.0744	122
238.0757	14
249.064	13
250.0698	66
251.0644	44
253.0686	179
259.1345	14
261.004	55
262.0709	10
263.0805	14
264.0847	16
276.0867	17
278.0981	16
291.0982	11
292.1138	50
293.1111	28
304.0471	407
320.134	10
334.1529	17
335.1597	13
344.0795	164
346.0939	18
429.1519	16

NAME: Thiothixene; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 444.17806
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
INCHI: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
INCHIKEY: InChIKey=GFBKORZTTCHDGY-UWVJOHFNSA-N
COLLISIONENERGY: 50
FORMULA: C23H29N3O2S2
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000495; PUBCHEM CID;
Comment: PrecursorMz=444.17806, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 46
58.0645	17
68.0493	38
69.0564	19
70.065	237
72.0806	12
82.0656	64
83.0638	37
84.0804	28
85.0786	15
96.0808	71
97.0774	84
98.0851	219
111.0925	67
112.101	15
113.1075	18
124.1002	13
125.1082	17
139.1232	42
165.0705	22
178.0785	13
184.0352	16
185.0434	27
196.0354	153
197.0431	254
202.0786	113
203.0867	146
204.0937	21
208.0356	17
209.0423	24
210.051	75
211.0579	15
213.0378	171
220.0359	10
221.0426	999
222.0503	47
223.0587	23
225.0731	20
233.0423	13
234.0506	291
235.0584	577
236.0661	149
237.0723	39
250.0674	24
251.0578	11
253.0694	44
304.0475	38

NAME: Thonizide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.43759
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C(N(c(n2)nc([H])c([H])c([H])2)C(c(c([H])1)c([H])c(c(OC([H])([H])[H])c1[H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
INCHIKEY: InChIKey=IOYZYMQFUSNATM-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C32H55N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000496; PUBCHEM CID;
Comment: PrecursorMz=511.43759, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 3
242.1293	58
243.133	48
512.4399	999

NAME: Thonizide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.43759
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C(N(c(n2)nc([H])c([H])c([H])2)C(c(c([H])1)c([H])c(c(OC([H])([H])[H])c1[H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
INCHIKEY: InChIKey=IOYZYMQFUSNATM-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C32H55N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000497; PUBCHEM CID;
Comment: PrecursorMz=511.43759, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 5
121.0656	58
122.0689	20
242.1293	999
243.1322	812
512.4434	85

NAME: Thonizide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.43759
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C(N(c(n2)nc([H])c([H])c([H])2)C(c(c([H])1)c([H])c(c(OC([H])([H])[H])c1[H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
INCHIKEY: InChIKey=IOYZYMQFUSNATM-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C32H55N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000498; PUBCHEM CID;
Comment: PrecursorMz=511.43759, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 4
121.0653	999
122.0692	328
242.1291	802
243.1324	658

NAME: Thonizide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.43759
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C(N(c(n2)nc([H])c([H])c([H])2)C(c(c([H])1)c([H])c(c(OC([H])([H])[H])c1[H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
INCHIKEY: InChIKey=IOYZYMQFUSNATM-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C32H55N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000499; PUBCHEM CID;
Comment: PrecursorMz=511.43759, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 4
121.0667	999
122.0702	317
242.1311	56
243.134	49

NAME: Thonizide; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 511.43759
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]C([H])(N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C(N(c(n2)nc([H])c([H])c([H])2)C(c(c([H])1)c([H])c(c(OC([H])([H])[H])c1[H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
INCHIKEY: InChIKey=IOYZYMQFUSNATM-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C32H55N4O
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000500; PUBCHEM CID;
Comment: PrecursorMz=511.43759, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 2
121.0666	999
122.0702	311

NAME: Tripelennamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.18149
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)nc(c([H])c([H])2)N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
INCHIKEY: InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N
COLLISIONENERGY: 10
FORMULA: C16H21N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000501; PUBCHEM CID;
Comment: PrecursorMz=256.18149, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 2
211.1222	817
256.1792	999

NAME: Tripelennamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.18149
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)nc(c([H])c([H])2)N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
INCHIKEY: InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N
COLLISIONENERGY: 20
FORMULA: C16H21N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000502; PUBCHEM CID;
Comment: PrecursorMz=256.18149, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 4
91.0548	47
119.0608	50
120.0687	34
211.1215	999

NAME: Tripelennamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.18149
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)nc(c([H])c([H])2)N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
INCHIKEY: InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N
COLLISIONENERGY: 30
FORMULA: C16H21N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000503; PUBCHEM CID;
Comment: PrecursorMz=256.18149, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 6
72.0812	49
91.0547	999
93.0576	16
119.0608	687
120.0688	415
211.1231	463

NAME: Tripelennamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.18149
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)nc(c([H])c([H])2)N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
INCHIKEY: InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N
COLLISIONENERGY: 40
FORMULA: C16H21N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000504; PUBCHEM CID;
Comment: PrecursorMz=256.18149, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 8
65.0383	36
72.0812	46
78.0344	24
91.0549	999
93.0585	35
96.0461	21
119.0611	677
120.0693	91

NAME: Tripelennamine; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 256.18149
PRECURSORTYPE: [M+H]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: [H]c(c([H])2)nc(c([H])c([H])2)N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
INCHI: InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
INCHIKEY: InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N
COLLISIONENERGY: 50
FORMULA: C16H21N3
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000505; PUBCHEM CID;
Comment: PrecursorMz=256.18149, PrecursorType=[M+H]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 9
65.0383	150
70.0657	11
72.0812	36
78.0345	74
91.0549	999
93.0584	50
96.0455	50
119.0611	660
120.0688	14

NAME: Vecuronium; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 557.43183
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N
COLLISIONENERGY: 10
FORMULA: C34H57N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000506; PUBCHEM CID;
Comment: PrecursorMz=557.43183, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=10 eV
Num Peaks: 1
557.4275	999

NAME: Vecuronium; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 557.43183
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N
COLLISIONENERGY: 20
FORMULA: C34H57N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000507; PUBCHEM CID;
Comment: PrecursorMz=557.43183, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=20 eV
Num Peaks: 1
557.4271	999

NAME: Vecuronium; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 557.43183
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N
COLLISIONENERGY: 30
FORMULA: C34H57N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000508; PUBCHEM CID;
Comment: PrecursorMz=557.43183, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=30 eV
Num Peaks: 7
100.1122	116
338.2843	63
356.2964	70
398.306	48
416.3163	24
497.4088	40
557.428	999

NAME: Vecuronium; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 557.43183
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N
COLLISIONENERGY: 40
FORMULA: C34H57N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000509; PUBCHEM CID;
Comment: PrecursorMz=557.43183, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=40 eV
Num Peaks: 34
84.081	87
86.0963	45
95.0856	13
98.0962	80
100.1118	999
105.0708	14
107.0862	20
121.1014	11
124.112	52
133.0996	12
135.1178	14
140.1062	11
142.1232	27
143.0838	10
145.1015	20
147.1173	34
149.132	28
157.1021	12
159.1166	26
161.1334	27
173.1317	12
182.1178	37
190.1579	17
199.1483	14
213.1639	17
253.1934	38
255.2094	38
338.2837	461
356.2943	812
398.304	278
416.3136	139
458.3237	24
497.407	114
557.428	441

NAME: Vecuronium; LC-ESI-QTOF; MS2; CE
PRECURSORMZ: 557.43183
PRECURSORTYPE: [M]+
INSTRUMENTTYPE: LC-ESI-QTOF
INSTRUMENT: Micromass Q-TOF II
Authors: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
License: CC BY-SA
SMILES: C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H]
INCHI: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
INCHIKEY: InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N
COLLISIONENERGY: 50
FORMULA: C34H57N2O4
RETENTIONTIME: -1
IONMODE: Positive
Links: MassBank CO000510; PUBCHEM CID;
Comment: PrecursorMz=557.43183, PrecursorType=[M]+, InstrumentType=LC-ESI-QTOF, CE=50 eV
Num Peaks: 54
69.0687	19
79.0542	11
81.0699	34
84.0811	158
86.0967	85
91.0559	22
93.0702	35
95.0867	31
98.0973	227
100.1125	999
105.0705	57
107.0862	59
109.1015	21
110.0967	14
117.0711	16
119.0858	36
121.1029	32
122.0977	11
124.1129	102
131.0867	29
133.1022	37
135.1171	26
138.1291	15
140.1074	95
143.0852	22
145.1023	45
147.1182	65
149.1335	40
157.1031	29
159.1174	50
161.1329	51
171.1178	24
173.1339	25
174.1289	33
175.1413	13
176.1437	32
177.1496	12
182.1182	60
185.1339	16
188.1445	13
190.1611	66
197.1335	16
199.15	22
201.1649	10
211.1483	13
213.1642	32
215.1808	11
253.196	24
255.2106	25
338.2854	270
356.2966	639
398.3066	81
416.3162	34
497.4118	10

NAME: Luteolin-7-O-glucoside; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 449.1056
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C2c(c3)cc(O)c(O)c3
INCHI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O11
RETENTIONTIME: 11.188617
IONMODE: Positive
Links: MassBank TY000146; CAS 5373-11-5;
Comment: PrecursorMz=449.1056, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 8
153.0162	14
245.0484	4
287.0539	999
287.2004	19
287.3959	26
287.5751	17
287.787	7
288.0479	102

NAME: Phloretin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 275.0894
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: Oc(c2)ccc(c2)CCC(=O)c(c(O)1)c(O)cc(O)c1
INCHI: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
INCHIKEY: InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C15H14O5
RETENTIONTIME: 16.10035
IONMODE: Positive
Links: MassBank TY000158; CAS 60-82-2;
Comment: PrecursorMz=275.0894, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 22
104.1014	5
105.0448	5
106.8748	10
107.0537	999
107.1432	20
107.2626	23
107.3621	15
108.0503	298
108.2601	10
109.0414	11
127.0381	302
127.1464	7
127.2656	7
128.0473	65
149.0599	262
150.0588	120
150.2826	5
151.0493	28
169.0467	412
170.0477	130
257.0763	11
277.0803	10

NAME: Hirsutrin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 465.1082
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
INCHI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIKEY: InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N
COLLISIONENERGY: 
FORMULA: C21H20O12
RETENTIONTIME: 11.5255
IONMODE: Positive
Links: MassBank TY000169; CAS 482-35-9;
Comment: PrecursorMz=465.1082, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 15
161.0583	7
165.034	10
183.0561	6
187.0564	5
201.0569	10
229.0586	40
257.0485	27
274.0532	7
285.0591	7
303.0523	999
303.2028	19
303.3535	22
303.5878	14
303.8055	8
304.0568	173

NAME: Baicalin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 447.0891
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2
INCHI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
INCHIKEY: InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N
COLLISIONENERGY: 
FORMULA: C21H18O11
RETENTIONTIME: 11.147017
IONMODE: Positive
Links: MassBank TY000178; CAS 21967-41-9;
Comment: PrecursorMz=447.0891, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 11
169.0098	4
170.0608	5
207.0421	8
225.047	7
253.0413	29
271.0523	999
271.3846	23
271.5588	12
272.0658	150
272.3988	4
337.0411	4

NAME: Fukugetin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 557.5609
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: c(O)(c1)cc(O)c(C3=O)c1OC(C3c(c54)c(O)cc(O)c4C(C=C(c(c6)ccc(O)c6O)O5)=O)c(c2)ccc(c2)O
INCHI: InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1
INCHIKEY: InChIKey=GFWPWSNIXRDQJC-PXJZQJOASA-N
COLLISIONENERGY: 
FORMULA: C30H20O11
RETENTIONTIME: 15.658533
IONMODE: Positive
Links: MassBank TY000183; CAS 16851-21-1;
Comment: PrecursorMz=557.5609, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 40
171.0642	4
173.0558	4
203.0645	4
213.0436	4
214.0546	4
223.0323	28
229.0424	5
231.0683	17
235.0291	8
241.0484	49
245.0484	9
269.0455	29
271.051	9
285.0548	6
311.0453	9
314.0353	7
325.0285	10
327.0413	9
347.081	7
357.07	14
375.0872	46
381.0477	4
392.1004	5
403.0795	999
403.2532	14
403.4269	24
403.6779	17
404.0834	269
404.4312	9
405.0885	177
405.4948	5
406.0949	72
431.081	685
431.4203	13
431.7197	8
432.0792	262
432.7187	4
433.0586	6
450.0605	7
451.06	25

NAME: Cosmosiin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 433.3101
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C(c(c3)ccc(O)c3)2
INCHI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIKEY: InChIKey=KMOUJOKENFFTPU-QNDFHXLGSA-N
COLLISIONENERGY: 
FORMULA: C21H20O10
RETENTIONTIME: 11.95355
IONMODE: Positive
Links: MassBank TY000186; CAS 578-74-5;
Comment: PrecursorMz=433.3101, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 10
153.0162	21
203.0645	4
215.0681	4
225.046	4
271.051	999
271.2092	19
271.3517	24
271.5575	14
271.7634	7
272.0645	160

NAME: Capreoside; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 595.1547
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: C(C5O)(CO)OC(C5O)OCC(O1)C(C(C(C1Oc(c4)cc(O2)c(c4O)C(C=C2c(c3)cc(O)c(OC)c3)=O)O)O)O
INCHI: InChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1
INCHIKEY: InChIKey=GHYGFLACCCIQKR-FZDLENLWSA-N
COLLISIONENERGY: 
FORMULA: C27H30O15
RETENTIONTIME: 11.468567
IONMODE: Positive
Links: MassBank TY000190; CAS 7077-96-5;
Comment: PrecursorMz=595.1547, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 15
229.0424	14
257.0455	9
258.0479	148
259.0522	9
286.0453	215
287.0539	12
301.0763	999
301.2264	19
301.3766	24
301.6102	16
301.8105	6
302.0776	123
313.0654	5
463.1198	117
464.113	44

NAME: Cirsimarin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 477.1355
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: OCC(O1)C(O)C(O)C(O)C(Oc(c4)ccc(c4)C(=C3)Oc(c2)c(C(=O)3)c(O)c(OC)c(OC)2)1
INCHI: InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
INCHIKEY: InChIKey=RETJLKUBHXTIGH-FZFRBNDOSA-N
COLLISIONENERGY: 
FORMULA: C23H24O11
RETENTIONTIME: 14.3856
IONMODE: Positive
Links: MassBank TY000191; CAS 13020-19-4;
Comment: PrecursorMz=477.1355, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 22
169.0723	7
181.0604	7
226.0428	13
227.0698	15
254.0512	153
254.3883	5
255.0631	60
282.0464	319
282.4015	9
283.0479	74
299.047	9
300.0615	92
300.228	8
301.0611	15
315.0764	999
315.247	14
315.4347	18
315.6225	18
315.8957	8
316.0836	237
316.3741	7
460.3128	4

NAME: Sennoside A; LC-ESI-ITTOF; MS2; [M+NH4]+
PRECURSORMZ: 880.2274
PRECURSORTYPE: [M+NH4]+
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Ken TANAKA
License: CC BY-SA
SMILES: OC(=O)c(c8)cc(c(c38)C(c(c(C([H])(C([H])(c67)c(c(C(c(c(cc(c7)C(O)=O)O)6)=O)4)cccc4OC(C(O)5)OC(CO)C(C5O)O)3)2)c(ccc2)OC(C(O)1)OC(CO)C(C1O)O)=O)O
INCHI: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
INCHIKEY: InChIKey=IPQVTOJGNYVQEO-KGFNBKMBSA-N
COLLISIONENERGY: 
FORMULA: C42H38O20
RETENTIONTIME: 3.4436
IONMODE: Positive
Links: MassBank TY000201; CAS 81-27-6;
Comment: PrecursorMz=880.2274, PrecursorType=[M+NH4]+, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 30
193.7266	9
194.5835	5
213.2269	9
269.0468	27
270.0565	999
270.1987	14
270.325	19
270.5463	11
271.0523	328
271.2897	10
271.5588	5
272.0658	49
325.1167	16
342.1234	4
537.1043	7
539.0882	726
539.3114	14
539.5122	20
539.8024	11
540.0927	484
540.3161	17
540.5618	15
541.0982	35
542.1045	13
579.1881	5
701.1546	54
702.1473	80
703.1663	11
739.059	8
885.148	11

NAME: Icariin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 677.2386
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Ken TANAKA
License: CC BY-SA
SMILES: C(C5O)(O)C(C(OC5C)OC(C(=O)1)=C(c(c4)ccc(c4)OC)Oc(c2CC=C(C)C)c(c(cc(OC(O3)C(C(C(C(CO)3)O)O)O)2)O)1)O
INCHI: InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
INCHIKEY: InChIKey=TZJALUIVHRYQQB-XLRXWWTNSA-N
COLLISIONENERGY: 
FORMULA: C33H40O15
RETENTIONTIME: 15.3053
IONMODE: Positive
Links: MassBank TY000207; CAS 489-32-7;
Comment: PrecursorMz=677.2386, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 17
243.0679	8
267.0801	7
301.0778	12
313.0668	791
313.2369	14
313.373	18
313.6112	15
314.0708	33
325.0647	7
361.0959	6
369.1384	999
369.4708	27
369.711	11
370.1361	207
531.1744	164
531.5953	7
532.1937	54

NAME: Atropine; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 260.1642
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Ken TANAKA
License: CC BY-SA
SMILES: OCC(C(=O)OC(C2)CC(C3)N(C)C(C3)2)c(c1)cccc1
INCHI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
INCHIKEY: InChIKey=RKUNBYITZUJHSG-SPUOUPEWNA-N
COLLISIONENERGY: 
FORMULA: C17H23NO3
RETENTIONTIME: 14.126917
IONMODE: Positive
Links: MassBank TY000208; CAS 51-55-8;
Comment: PrecursorMz=260.1642, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 171
101.9365	4
102.4319	4
103.1333	4
104.2783	4
112.5515	4
113.6655	4
115.6101	4
117.7171	4
119.2233	4
120.4857	4
120.9397	4
121.5004	4
122.8068	4
124.1094	999
124.2701	28
124.4415	17
124.5809	9
124.7204	6
125.1178	767
125.3113	25
125.462	8
125.6343	8
126.3786	4
127.0059	4
129.509	4
130.0673	20
132.18	4
135.56	4
136.6025	4
142.999	4
145.2138	4
147.0725	4
155.583	4
156.5434	4
159.7336	4
160.8651	4
173.6257	4
175.1485	4
176.7418	4
177.7013	4
181.6169	4
183.1222	5
195.2275	4
203.2845	4
205.6755	4
206.0064	4
212.3438	4
214.1681	20
221.1716	4
222.9616	4
224.2693	4
232.5911	4
239.0842	4
241.2734	5
244.1778	20
251.7284	4
252.247	4
252.7051	4
256.0616	4
261.1457	13
263.0749	12
291.14	4
322.6954	4
332.3822	4
350.5644	4
362.906	4
371.7463	4
382.495	4
386.112	4
396.2038	4
398.9054	4
400.2885	4
411.4004	6
414.5053	5
419.3715	4
433.0201	4
433.9804	4
434.6814	4
441.7624	4
454.6195	4
475.3399	4
483.863	4
484.9416	4
514.9552	4
535.4575	4
537.0597	5
543.4926	4
547.8025	4
554.2314	4
556.9495	4
561.5628	4
569.2403	4
570.7086	4
577.8937	4
611.8282	4
622.1399	4
631.8853	4
633.6257	4
642.8267	4
644.7773	4
651.7505	4
660.4888	4
661.2052	4
671.7986	4
685.1399	4
686.9521	4
694.301	4
701.0019	4
703.8545	4
706.5084	4
709.3721	4
720.5237	4
724.7344	4
739.9214	4
750.0721	4
755.5564	4
763.1033	4
775.5508	4
778.122	4
783.9229	4
809.3092	5
827.5635	4
844.9595	4
949.1641	4
954.1444	4
960.0904	4
961.8182	4
967.0109	4
968.4458	4
980.2042	4
983.0947	4
984.5415	4
986.7137	4
991.0654	4
993.2448	4
996.1543	4
999.0682	4
1015.66	4
1032.142	4
1052.744	4
1060.898	4
1061.649	4
1062.495	4
1070.938	4
1072.542	4
1081.625	4
1089.731	4
1096.849	4
1113.461	4
1127.356	4
1134.596	4
1136.927	4
1147.483	4
1164.833	4
1167.097	4
1172.521	4
1176.67	4
1194.406	4
1201.323	4
1214.416	4
1218.169	4
1229.734	4
1232.972	4
1233.512	4
1263.016	4
1265.476	4
1374.488	4
1412.368	4
1430.629	4
1439.949	4
1468.975	4

NAME: Fortunellin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 593.1896
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O5)C(C(O)C(O)C(CO)5)OC(O4)C(O)C(O)C(O)C(C)4)OC(=C2)c(c1)ccc(OC)c1
INCHI: InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIKEY: InChIKey=MLWDGPFGTFOLRJ-CUVHLRMHSA-N
COLLISIONENERGY: 
FORMULA: C28H32O14
RETENTIONTIME: 13.563567
IONMODE: Positive
Links: MassBank TY000229; CAS 20633-93-6;
Comment: PrecursorMz=593.1896, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 19
186.059	6
203.0645	4
225.0316	3
239.0682	10
241.0484	7
242.0491	186
242.3033	5
243.0668	10
257.5387	3
270.0552	58
271.0352	6
285.071	999
285.2333	26
285.4118	19
285.6067	14
285.8178	7
286.0778	120
447.1296	27
448.1462	8

NAME: Hispidulin acetate; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 427.0992
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: CC(=O)Oc(c3)ccc(c3)C(=C2)Oc(c1)c(C(=O)2)c(OC(C)=O)c(OC)c(OC(C)=O)1
INCHI: InChI=1S/C22H18O9/c1-11(23)28-15-7-5-14(6-8-15)17-9-16(26)20-18(31-17)10-19(29-12(2)24)21(27-4)22(20)30-13(3)25/h5-10H,1-4H3
INCHIKEY: InChIKey=HIOZFEXHRPPNDN-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C22H18O9
RETENTIONTIME: 21.930317
IONMODE: Positive
Links: MassBank TY000235; CAS 1178-23-0;
Comment: PrecursorMz=427.0992, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 14
286.0453	25
301.0763	186
301.3766	6
343.0823	920
343.2426	14
343.4562	16
343.6522	12
343.8481	8
344.0798	73
385.0914	999
385.4875	20
385.6951	17
386.0915	188
393.4144	5

NAME: Paeoniflorin; LC-ESI-ITTOF; MS2; [M+NH4]+
PRECURSORMZ: 498.1935
PRECURSORTYPE: [M+NH4]+
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Ken TANAKA
License: CC BY-SA
SMILES: OCC(C(O)6)OC(C(O)C(O)6)OC(C1)(C(C)34)C(COC(=O)c(c5)cccc5)(C([H])2O4)C([H])1C(O)(C3)O2
INCHI: InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
INCHIKEY: InChIKey=YKRGDOXKVOZESV-WRJNSLSBSA-N
COLLISIONENERGY: 
FORMULA: C23H28O11
RETENTIONTIME: 10.390267
IONMODE: Positive
Links: MassBank TY000238; CAS 23180-57-6;
Comment: PrecursorMz=498.1935, PrecursorType=[M+NH4]+, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 29
105.627	8
151.0734	14
152.079	6
161.0602	80
162.0618	40
179.0746	999
179.1904	13
179.3061	22
179.4735	12
179.6537	5
180.079	198
181.0734	14
197.0713	30
197.2872	5
198.0844	18
301.1111	560
301.2612	8
301.4447	13
301.6283	9
302.1125	219
302.4132	5
303.1155	9
319.1148	93
320.1112	22
341.1287	12
463.1624	111
464.1556	57
464.6941	4
481.1611	25

NAME: Albiflorin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 481.1665
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Ken TANAKA
License: CC BY-SA
SMILES: OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C([H])(C(O)C2)1
INCHI: InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
INCHIKEY: InChIKey=QQUHMASGPODSIW-ICECTASOSA-N
COLLISIONENERGY: 
FORMULA: C23H28O11
RETENTIONTIME: 10.1486
IONMODE: Positive
Links: MassBank TY000239; CAS 39011-90-0;
Comment: PrecursorMz=481.1665, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 22
151.0734	18
152.079	4
161.0602	140
162.074	37
169.0848	9
179.0746	215
179.3061	6
180.079	54
197.0848	999
197.2062	16
197.3277	21
197.5167	15
198.0844	177
199.0865	20
301.1111	42
302.1125	21
303.1155	4
319.1148	405
319.4754	8
320.1112	131
359.1265	52
360.1287	6

NAME: Rutin; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 611.1654
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIKEY: InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N
COLLISIONENERGY: 
FORMULA: C27H30O16
RETENTIONTIME: 10.518633
IONMODE: Positive
Links: MassBank TY000248; CAS 153-18-4;
Comment: PrecursorMz=611.1654, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 23
211.0422	7
215.0397	5
219.0605	3
229.0426	24
257.0314	24
285.0409	9
303.0502	999
303.2007	16
303.4016	24
303.569	14
303.7867	5
304.0547	141
304.3732	4
315.0443	18
327.0453	7
345.0656	10
346.0481	5
369.0686	14
393.0589	5
447.0974	3
449.1114	9
465.1163	51
466.1117	13

NAME: Scutellarein tetraacetate; LC-ESI-ITTOF; MS2; [M+H]+
PRECURSORMZ: 455.1019
PRECURSORTYPE: 
INSTRUMENTTYPE: LC-ESI-ITTOF
INSTRUMENT: LCMS-IT-TOF
Authors: Toshimitsu HAYASHI, Ken TANAKA
License: CC BY-SA
SMILES: CC(=O)Oc(c3)ccc(c3)C(=C2)Oc(c1)c(C(=O)2)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)1
INCHI: InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)18-9-17(28)21-19(33-18)10-20(30-12(2)25)22(31-13(3)26)23(21)32-14(4)27/h5-10H,1-4H3
INCHIKEY: InChIKey=SRVJEQWEVJCHCF-UHFFFAOYSA-N
COLLISIONENERGY: 
FORMULA: C23H18O10
RETENTIONTIME: 21.607083
IONMODE: Positive
Links: MassBank TY000256; CAS 1180-46-7;
Comment: PrecursorMz=455.1019, PrecursorType=, InstrumentType=LC-ESI-ITTOF, CE=
Num Peaks: 15
287.0563	58
329.0644	239
329.2213	6
329.3957	6
371.0837	999
371.2503	18
371.417	20
371.6578	12
372.084	41
372.3621	4
395.062	6
413.0841	439
413.4943	9
413.7093	6
414.1004	167